Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136843/Gau-31877.inp" -scrdir="/scratch/8136843/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31882. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-1ts16.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 -1.99389 -1.57375 0.12725 1 -1.69239 -1.96573 -0.84723 1 -1.72087 -2.30577 0.89569 1 -3.08067 -1.44748 0.13831 6 -1.31738 -0.23971 0.4139 1 -1.70389 0.20267 1.34253 6 0.23487 -0.31665 0.56453 1 0.43772 -0.87877 1.48989 6 0.85693 1.07147 0.63645 1 0.81878 1.48865 1.64819 1 -0.18012 1.79204 0.0614 6 2.11654 1.38432 -0.1321 1 2.03715 1.06894 -1.17625 1 2.32757 2.45881 -0.10065 1 2.98098 0.85871 0.30058 8 -1.6394 0.63925 -0.66479 8 -1.29807 1.96015 -0.26307 1 1.90218 -2.54209 -0.34154 8 0.71235 -1.09242 -0.53675 8 2.03651 -1.59249 -0.1693 Add virtual bond connecting atoms O17 and H11 Dist= 2.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.523 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0988 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5614 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4282 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1015 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5228 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4292 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.095 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5084 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1762 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0936 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4222 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9744 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4624 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4799 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9326 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0687 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5097 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0272 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7679 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8215 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.6189 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.2636 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.7373 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1319 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.1064 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.8131 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.4526 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.5311 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5035 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.9858 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.2474 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.1276 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 120.4057 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 114.8884 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4719 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.4677 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.8928 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.9206 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.1404 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.8119 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.7064 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.9796 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.1286 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.439 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.913 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.2113 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.0836 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -65.9569 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.9188 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.2137 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.3874 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.2631 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.442 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -67.8874 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 171.3234 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 47.3369 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.2125 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.5767 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 170.4367 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 171.8337 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.0446 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -72.942 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.0959 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.5288 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.2014 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 83.2032 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -136.8561 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -35.4005 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 104.5402 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -156.6952 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -16.7545 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -159.381 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -44.9511 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 77.7505 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 49.347 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 170.5944 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -69.9363 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -171.7407 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -50.4934 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 68.976 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 53.0995 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 127.2669 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993887 -1.573752 0.127251 2 1 0 -1.692390 -1.965733 -0.847225 3 1 0 -1.720869 -2.305767 0.895694 4 1 0 -3.080667 -1.447475 0.138312 5 6 0 -1.317381 -0.239713 0.413901 6 1 0 -1.703892 0.202665 1.342534 7 6 0 0.234865 -0.316648 0.564533 8 1 0 0.437716 -0.878774 1.489885 9 6 0 0.856930 1.071475 0.636454 10 1 0 0.818776 1.488647 1.648186 11 1 0 -0.180117 1.792039 0.061400 12 6 0 2.116536 1.384321 -0.132102 13 1 0 2.037146 1.068941 -1.176253 14 1 0 2.327575 2.458809 -0.100645 15 1 0 2.980981 0.858712 0.300579 16 8 0 -1.639399 0.639253 -0.664785 17 8 0 -1.298069 1.960147 -0.263065 18 1 0 1.902176 -2.542086 -0.341544 19 8 0 0.712352 -1.092424 -0.536746 20 8 0 2.036514 -1.592486 -0.169298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092773 0.000000 3 H 1.095851 1.776007 0.000000 4 H 1.094148 1.779659 1.777454 0.000000 5 C 1.522987 2.170303 2.159515 2.154951 0.000000 6 H 2.171789 3.081741 2.547977 2.463457 1.098840 7 C 2.595932 2.902904 2.809120 3.528907 1.561434 8 H 2.872709 3.343787 2.654969 3.811717 2.155576 9 C 3.922202 4.233789 4.256526 4.700843 2.548798 10 H 4.427483 4.946289 4.627485 5.109421 3.012284 11 H 3.823957 4.151315 4.456678 4.348972 2.354919 12 C 5.070802 5.122712 5.422065 5.924788 3.837628 13 H 4.993213 4.819434 5.459331 5.852558 3.936244 14 H 5.915109 6.024456 6.331175 6.675720 4.564261 15 H 5.540418 5.579905 5.698726 6.487558 4.437938 16 O 2.377052 2.611904 3.333898 2.660198 1.428230 17 O 3.622837 3.988642 4.440665 3.866607 2.301747 18 H 4.041874 3.675432 3.835761 5.124174 4.029537 19 O 2.827773 2.577179 3.073215 3.868948 2.398054 20 O 4.041339 3.808362 3.970001 5.128469 3.663158 6 7 8 9 10 6 H 0.000000 7 C 2.152615 0.000000 8 H 2.403686 1.101549 0.000000 9 C 2.794850 1.522834 2.169690 0.000000 10 H 2.847986 2.185028 2.403112 1.095030 0.000000 11 H 2.547411 2.207241 3.091202 1.387576 1.899401 12 C 4.262222 2.630453 3.251289 1.508363 2.205559 13 H 4.592395 2.863286 3.668796 2.163059 3.104518 14 H 4.840008 3.539076 4.152206 2.151931 2.505214 15 H 4.843976 2.998716 3.301742 2.160943 2.624499 16 O 2.055261 2.436767 3.355803 2.848104 3.480507 17 O 2.414826 2.866810 3.761018 2.498578 2.890714 18 H 4.834615 2.924633 2.874958 3.886752 4.623807 19 O 3.323730 1.429209 2.056284 2.465717 3.383368 20 O 4.415749 2.326416 2.412142 3.022804 3.778824 11 12 13 14 15 11 H 0.000000 12 C 2.340575 0.000000 13 H 2.640248 1.093626 0.000000 14 H 2.599877 1.095469 1.781296 0.000000 15 H 3.304670 1.100338 1.765235 1.774325 0.000000 16 O 1.996438 3.865996 3.736738 4.400673 4.725251 17 O 1.176161 3.465293 3.570969 3.663378 4.454337 18 H 4.825241 3.937828 3.708702 5.024734 3.625130 19 O 3.078052 2.875715 2.614488 3.925606 3.107205 20 O 4.052368 2.978115 2.845550 4.062317 2.668553 16 17 18 19 20 16 O 0.000000 17 O 1.422198 0.000000 18 H 4.771599 5.524294 0.000000 19 O 2.923326 3.665363 1.885552 0.000000 20 O 4.328799 4.873339 0.974400 1.462356 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 6 0 -1.993888 -1.573751 0.127251 2 1 0 -1.692391 -1.965732 -0.847225 3 1 0 -1.720870 -2.305766 0.895694 4 1 0 -3.080668 -1.447473 0.138312 5 6 0 -1.317381 -0.239712 0.413901 6 1 0 -1.703892 0.202666 1.342534 7 6 0 0.234865 -0.316648 0.564533 8 1 0 0.437716 -0.878774 1.489885 9 6 0 0.856931 1.071475 0.636454 10 1 0 0.818777 1.488647 1.648186 11 1 0 -0.180116 1.792039 0.061400 12 6 0 2.116537 1.384320 -0.132102 13 1 0 2.037147 1.068940 -1.176253 14 1 0 2.327577 2.458808 -0.100645 15 1 0 2.980982 0.858710 0.300579 16 8 0 -1.639399 0.639254 -0.664785 17 8 0 -1.298068 1.960148 -0.263065 18 1 0 1.902175 -2.542087 -0.341544 19 8 0 0.712351 -1.092424 -0.536746 20 8 0 2.036513 -1.592487 -0.169298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501330 1.4230380 0.9258752 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 511.1125201783 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 = 511.1009673224 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.81D-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) = -497.813785812 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.75537783D+02 **** Warning!!: The largest beta MO coefficient is 0.75706480D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-01 1.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-02 1.42D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-04 4.10D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.13D-06 4.04D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.79D-08 2.43D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-09 3.84D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-11 3.84D-07. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-13 2.69D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-14 7.31D-09. 16 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 4.42D-09. 14 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.92D-15 5.50D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-15 2.81D-09. 6 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.24D-15 3.92D-09. 6 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-14 6.57D-09. 6 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.22D-15 4.02D-09. 6 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 5.78D-09. 6 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-14 6.69D-09. 6 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 8.32D-15 4.84D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 6.19D-09. 6 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 4.61D-09. 6 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 5.34D-09. 6 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 5.01D-09. 6 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 6.15D-09. 6 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 6.28D-15 3.48D-09. 6 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-15 3.90D-09. 6 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 7.61D-15 3.60D-09. 6 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-14 5.23D-09. 6 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 4.79D-15 3.14D-09. 4 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 3.35D-15 3.14D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 4.19D-15 3.83D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 3.71D-15 2.61D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 7.77D-15 5.91D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-15 3.86D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 8.72D-15 5.51D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 7.27D-15 3.84D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 6.15D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-14 6.24D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-14 5.98D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-15 3.41D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 9.76D-15 5.06D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 5.17D-15 3.58D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 5.28D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 7.13D-15 3.67D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 8.42D-15 4.77D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 6.28D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 5.49D-09. 2 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 660 with 63 vectors. 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 -- -19.32685 -19.32497 -19.31501 -19.30317 -10.36480 Alpha occ. eigenvalues -- -10.36088 -10.32110 -10.29100 -10.28777 -1.23515 Alpha occ. eigenvalues -- -1.22431 -1.03805 -0.99035 -0.90043 -0.85191 Alpha occ. eigenvalues -- -0.79781 -0.70803 -0.69158 -0.64756 -0.61444 Alpha occ. eigenvalues -- -0.58374 -0.57656 -0.54786 -0.54270 -0.52809 Alpha occ. eigenvalues -- -0.50406 -0.49764 -0.48252 -0.47244 -0.46212 Alpha occ. eigenvalues -- -0.45058 -0.44566 -0.41921 -0.41584 -0.36760 Alpha occ. eigenvalues -- -0.34585 -0.30116 Alpha virt. eigenvalues -- 0.02433 0.03315 0.03453 0.04188 0.05243 Alpha virt. eigenvalues -- 0.05347 0.05602 0.06013 0.06671 0.07513 Alpha virt. eigenvalues -- 0.07933 0.08144 0.10093 0.10847 0.10936 Alpha virt. eigenvalues -- 0.11042 0.11655 0.12407 0.12585 0.12798 Alpha virt. eigenvalues -- 0.13368 0.14079 0.14164 0.14651 0.14934 Alpha virt. eigenvalues -- 0.15214 0.15763 0.16412 0.17395 0.17751 Alpha virt. eigenvalues -- 0.18112 0.18722 0.19792 0.20105 0.20801 Alpha virt. eigenvalues -- 0.21437 0.21642 0.22116 0.22685 0.23282 Alpha virt. eigenvalues -- 0.23740 0.23991 0.24192 0.24792 0.25053 Alpha virt. eigenvalues -- 0.25748 0.26241 0.27067 0.27448 0.27739 Alpha virt. eigenvalues -- 0.28269 0.29034 0.29476 0.29979 0.30236 Alpha virt. eigenvalues -- 0.31520 0.31802 0.32289 0.32821 0.33672 Alpha virt. eigenvalues -- 0.34054 0.34991 0.35318 0.35583 0.35789 Alpha virt. eigenvalues -- 0.36428 0.37021 0.37440 0.37570 0.38519 Alpha virt. eigenvalues -- 0.38635 0.39019 0.39685 0.39987 0.40707 Alpha virt. eigenvalues -- 0.40798 0.41285 0.41441 0.41937 0.42257 Alpha virt. eigenvalues -- 0.42897 0.42947 0.43607 0.44096 0.44602 Alpha virt. eigenvalues -- 0.45412 0.45805 0.45947 0.46755 0.47741 Alpha virt. eigenvalues -- 0.48089 0.48270 0.48629 0.49172 0.50277 Alpha virt. eigenvalues -- 0.51010 0.51593 0.52027 0.52363 0.52621 Alpha virt. eigenvalues -- 0.53291 0.54038 0.54642 0.55039 0.55373 Alpha virt. eigenvalues -- 0.55957 0.56865 0.57306 0.57481 0.58054 Alpha virt. eigenvalues -- 0.58666 0.59111 0.59535 0.60013 0.60900 Alpha virt. eigenvalues -- 0.62338 0.62753 0.62834 0.63275 0.64584 Alpha virt. eigenvalues -- 0.64884 0.65999 0.67308 0.68139 0.69121 Alpha virt. eigenvalues -- 0.70069 0.70993 0.71406 0.72363 0.72881 Alpha virt. eigenvalues -- 0.74250 0.75142 0.75639 0.76580 0.77164 Alpha virt. eigenvalues -- 0.77801 0.78123 0.78885 0.79848 0.80157 Alpha virt. eigenvalues -- 0.80453 0.81357 0.81768 0.82384 0.83266 Alpha virt. eigenvalues -- 0.83513 0.84702 0.85405 0.85781 0.86513 Alpha virt. eigenvalues -- 0.86781 0.87692 0.88011 0.89252 0.89759 Alpha virt. eigenvalues -- 0.90391 0.91068 0.91514 0.91998 0.92331 Alpha virt. eigenvalues -- 0.93521 0.93621 0.94191 0.94818 0.96071 Alpha virt. eigenvalues -- 0.96333 0.97113 0.97564 0.98377 0.98526 Alpha virt. eigenvalues -- 0.99503 1.00086 1.01072 1.01222 1.01786 Alpha virt. eigenvalues -- 1.02646 1.02819 1.03499 1.04136 1.04558 Alpha virt. eigenvalues -- 1.05419 1.06717 1.06958 1.07774 1.08817 Alpha virt. eigenvalues -- 1.09226 1.09859 1.10076 1.10753 1.11919 Alpha virt. eigenvalues -- 1.12622 1.13270 1.13381 1.14509 1.14643 Alpha virt. eigenvalues -- 1.14929 1.16000 1.17147 1.17756 1.18559 Alpha virt. eigenvalues -- 1.19332 1.19532 1.19866 1.21373 1.22113 Alpha virt. eigenvalues -- 1.22611 1.23375 1.24470 1.25079 1.26260 Alpha virt. eigenvalues -- 1.26922 1.27338 1.28998 1.29560 1.29941 Alpha virt. eigenvalues -- 1.31606 1.32301 1.32766 1.32984 1.34071 Alpha virt. eigenvalues -- 1.35182 1.36204 1.36462 1.38052 1.38750 Alpha virt. eigenvalues -- 1.39341 1.40347 1.41365 1.41819 1.42067 Alpha virt. eigenvalues -- 1.42291 1.44282 1.45352 1.46250 1.46693 Alpha virt. eigenvalues -- 1.48305 1.48872 1.49182 1.49653 1.50642 Alpha virt. eigenvalues -- 1.51451 1.52497 1.52723 1.53619 1.54250 Alpha virt. eigenvalues -- 1.54392 1.55134 1.56493 1.57017 1.57239 Alpha virt. eigenvalues -- 1.58318 1.58840 1.59061 1.60505 1.61809 Alpha virt. eigenvalues -- 1.61855 1.62204 1.63316 1.63651 1.64308 Alpha virt. eigenvalues -- 1.65189 1.65741 1.66808 1.68165 1.68633 Alpha virt. eigenvalues -- 1.68931 1.70042 1.70314 1.71334 1.71942 Alpha virt. eigenvalues -- 1.72584 1.73341 1.73883 1.74445 1.75925 Alpha virt. eigenvalues -- 1.76166 1.77513 1.78083 1.78919 1.80154 Alpha virt. eigenvalues -- 1.81162 1.81665 1.82361 1.82881 1.84461 Alpha virt. eigenvalues -- 1.85441 1.86044 1.87463 1.88303 1.88971 Alpha virt. eigenvalues -- 1.90144 1.91311 1.92079 1.92750 1.94070 Alpha virt. eigenvalues -- 1.94385 1.95697 1.97578 1.98848 2.00078 Alpha virt. eigenvalues -- 2.00629 2.03213 2.04167 2.04588 2.06145 Alpha virt. eigenvalues -- 2.07138 2.07978 2.09292 2.10535 2.11087 Alpha virt. eigenvalues -- 2.12150 2.13233 2.13487 2.14551 2.15774 Alpha virt. eigenvalues -- 2.16274 2.17086 2.18063 2.19795 2.20175 Alpha virt. eigenvalues -- 2.21850 2.22832 2.24955 2.25029 2.25579 Alpha virt. eigenvalues -- 2.28065 2.28796 2.29651 2.31050 2.32914 Alpha virt. eigenvalues -- 2.34455 2.36271 2.37032 2.38625 2.40465 Alpha virt. eigenvalues -- 2.41848 2.42282 2.44370 2.45449 2.46390 Alpha virt. eigenvalues -- 2.48422 2.49101 2.50847 2.51386 2.54017 Alpha virt. eigenvalues -- 2.54990 2.55710 2.57207 2.58352 2.60101 Alpha virt. eigenvalues -- 2.63009 2.63298 2.65320 2.67001 2.67110 Alpha virt. eigenvalues -- 2.68018 2.70444 2.72062 2.73059 2.74893 Alpha virt. eigenvalues -- 2.77513 2.78902 2.81284 2.83187 2.86102 Alpha virt. eigenvalues -- 2.86276 2.87909 2.88811 2.90898 2.91254 Alpha virt. eigenvalues -- 2.94123 2.95472 2.99308 2.99595 3.00060 Alpha virt. eigenvalues -- 3.01862 3.04428 3.05672 3.09875 3.13144 Alpha virt. eigenvalues -- 3.14932 3.16731 3.19000 3.21369 3.22864 Alpha virt. eigenvalues -- 3.23765 3.25677 3.26937 3.27227 3.28583 Alpha virt. eigenvalues -- 3.30036 3.31163 3.34069 3.34166 3.35780 Alpha virt. eigenvalues -- 3.37462 3.38070 3.39890 3.40972 3.43572 Alpha virt. eigenvalues -- 3.44494 3.45771 3.47043 3.48240 3.48789 Alpha virt. eigenvalues -- 3.50046 3.50887 3.51501 3.53547 3.53999 Alpha virt. eigenvalues -- 3.56104 3.56628 3.58465 3.60732 3.61065 Alpha virt. eigenvalues -- 3.62602 3.63511 3.64670 3.65804 3.66530 Alpha virt. eigenvalues -- 3.69195 3.69798 3.71579 3.73106 3.74921 Alpha virt. eigenvalues -- 3.75763 3.76553 3.77668 3.78452 3.79872 Alpha virt. eigenvalues -- 3.82853 3.83278 3.84022 3.86106 3.87067 Alpha virt. eigenvalues -- 3.88271 3.89701 3.90851 3.92184 3.93573 Alpha virt. eigenvalues -- 3.95397 3.96380 3.97904 3.99715 4.01438 Alpha virt. eigenvalues -- 4.02119 4.03941 4.04938 4.05128 4.06072 Alpha virt. eigenvalues -- 4.07189 4.07869 4.09335 4.10634 4.11478 Alpha virt. eigenvalues -- 4.11959 4.14170 4.14698 4.17960 4.18349 Alpha virt. eigenvalues -- 4.19403 4.21279 4.22185 4.23090 4.23861 Alpha virt. eigenvalues -- 4.26038 4.28222 4.29432 4.30229 4.31389 Alpha virt. eigenvalues -- 4.32923 4.36191 4.38098 4.39220 4.39944 Alpha virt. eigenvalues -- 4.40730 4.41690 4.44333 4.45673 4.47527 Alpha virt. eigenvalues -- 4.49557 4.50526 4.51486 4.53582 4.56141 Alpha virt. eigenvalues -- 4.57520 4.58758 4.59617 4.59947 4.61031 Alpha virt. eigenvalues -- 4.62362 4.65631 4.66840 4.67733 4.69731 Alpha virt. eigenvalues -- 4.70483 4.71719 4.74526 4.76040 4.77396 Alpha virt. eigenvalues -- 4.80476 4.82334 4.83522 4.85149 4.88767 Alpha virt. eigenvalues -- 4.92132 4.93480 4.94201 4.95784 4.96161 Alpha virt. eigenvalues -- 4.96964 4.98602 4.99842 5.00088 5.02361 Alpha virt. eigenvalues -- 5.03075 5.04398 5.04976 5.07486 5.08355 Alpha virt. eigenvalues -- 5.09478 5.11539 5.13575 5.14678 5.15792 Alpha virt. eigenvalues -- 5.17248 5.19504 5.20331 5.22970 5.23945 Alpha virt. eigenvalues -- 5.25572 5.26614 5.28492 5.30272 5.34289 Alpha virt. eigenvalues -- 5.35485 5.39347 5.39770 5.41524 5.41709 Alpha virt. eigenvalues -- 5.44873 5.50067 5.52695 5.54746 5.55112 Alpha virt. eigenvalues -- 5.57123 5.59446 5.60339 5.62617 5.64149 Alpha virt. eigenvalues -- 5.68442 5.71652 5.75600 5.78713 5.84954 Alpha virt. eigenvalues -- 5.86195 5.88320 5.91931 5.93382 5.95918 Alpha virt. eigenvalues -- 5.97858 6.02420 6.07247 6.13303 6.16780 Alpha virt. eigenvalues -- 6.23764 6.27176 6.29306 6.31831 6.35601 Alpha virt. eigenvalues -- 6.38699 6.39912 6.40767 6.46486 6.47776 Alpha virt. eigenvalues -- 6.50487 6.54411 6.54733 6.58312 6.58562 Alpha virt. eigenvalues -- 6.62627 6.65939 6.67988 6.69099 6.71423 Alpha virt. eigenvalues -- 6.74383 6.78751 6.80289 6.82171 6.84843 Alpha virt. eigenvalues -- 6.88886 6.90010 6.93102 6.94445 6.97297 Alpha virt. eigenvalues -- 7.00381 7.01820 7.03732 7.07114 7.08500 Alpha virt. eigenvalues -- 7.09467 7.12731 7.14854 7.20469 7.20807 Alpha virt. eigenvalues -- 7.24140 7.33335 7.33774 7.40135 7.48910 Alpha virt. eigenvalues -- 7.52695 7.54465 7.58607 7.67427 7.81942 Alpha virt. eigenvalues -- 7.85205 7.93148 7.98235 8.12658 8.30462 Alpha virt. eigenvalues -- 8.41171 14.22624 14.94732 14.98954 15.55552 Alpha virt. eigenvalues -- 16.88976 17.48404 17.81193 18.49618 18.84469 Beta occ. eigenvalues -- -19.32684 -19.32495 -19.31364 -19.29339 -10.36499 Beta occ. eigenvalues -- -10.36047 -10.31315 -10.29101 -10.28795 -1.23426 Beta occ. eigenvalues -- -1.21388 -1.03665 -0.97436 -0.88735 -0.84632 Beta occ. eigenvalues -- -0.79578 -0.69998 -0.67997 -0.64284 -0.60942 Beta occ. eigenvalues -- -0.57864 -0.56816 -0.54413 -0.53157 -0.51948 Beta occ. eigenvalues -- -0.49905 -0.48683 -0.47934 -0.46519 -0.45626 Beta occ. eigenvalues -- -0.44681 -0.43391 -0.41445 -0.39844 -0.36392 Beta occ. eigenvalues -- -0.33218 Beta virt. eigenvalues -- -0.03994 0.02514 0.03379 0.03553 0.04256 Beta virt. eigenvalues -- 0.05336 0.05442 0.05704 0.06058 0.06777 Beta virt. eigenvalues -- 0.07575 0.08087 0.08226 0.10192 0.10973 Beta virt. eigenvalues -- 0.11022 0.11171 0.11794 0.12493 0.12690 Beta virt. eigenvalues -- 0.13036 0.13501 0.14226 0.14246 0.14777 Beta virt. eigenvalues -- 0.15044 0.15276 0.15814 0.16559 0.17453 Beta virt. eigenvalues -- 0.17874 0.18246 0.18868 0.19949 0.20231 Beta virt. eigenvalues -- 0.20899 0.21632 0.21877 0.22187 0.22877 Beta virt. eigenvalues -- 0.23380 0.23857 0.24175 0.24274 0.24909 Beta virt. eigenvalues -- 0.25208 0.25896 0.26478 0.27352 0.27634 Beta virt. eigenvalues -- 0.27871 0.28363 0.29176 0.29616 0.30264 Beta virt. eigenvalues -- 0.30527 0.31674 0.31914 0.32400 0.32954 Beta virt. eigenvalues -- 0.33725 0.34146 0.35098 0.35426 0.35736 Beta virt. eigenvalues -- 0.35999 0.36551 0.37184 0.37543 0.37711 Beta virt. eigenvalues -- 0.38602 0.38881 0.39437 0.39743 0.40098 Beta virt. eigenvalues -- 0.40858 0.41041 0.41543 0.41753 0.42134 Beta virt. eigenvalues -- 0.42537 0.42991 0.43088 0.43653 0.44230 Beta virt. eigenvalues -- 0.44801 0.45513 0.45988 0.46144 0.47002 Beta virt. eigenvalues -- 0.47851 0.48207 0.48408 0.48753 0.49385 Beta virt. eigenvalues -- 0.50357 0.51107 0.51664 0.52336 0.52515 Beta virt. eigenvalues -- 0.52719 0.53372 0.54141 0.54762 0.55129 Beta virt. eigenvalues -- 0.55472 0.56094 0.56913 0.57539 0.57591 Beta virt. eigenvalues -- 0.58196 0.58748 0.59239 0.59682 0.60164 Beta virt. eigenvalues -- 0.61241 0.62449 0.62834 0.62952 0.63398 Beta virt. eigenvalues -- 0.64698 0.65022 0.66175 0.67436 0.68220 Beta virt. eigenvalues -- 0.69240 0.70240 0.71105 0.71511 0.72439 Beta virt. eigenvalues -- 0.73040 0.74311 0.75194 0.75767 0.76608 Beta virt. eigenvalues -- 0.77276 0.77945 0.78230 0.79015 0.79922 Beta virt. eigenvalues -- 0.80341 0.80559 0.81536 0.81935 0.82424 Beta virt. eigenvalues -- 0.83319 0.83561 0.84827 0.85463 0.85862 Beta virt. eigenvalues -- 0.86595 0.86846 0.87775 0.88092 0.89343 Beta virt. eigenvalues -- 0.89929 0.90454 0.91135 0.91675 0.92081 Beta virt. eigenvalues -- 0.92435 0.93581 0.93687 0.94254 0.94937 Beta virt. eigenvalues -- 0.96215 0.96496 0.97213 0.97630 0.98438 Beta virt. eigenvalues -- 0.98610 0.99605 1.00211 1.01198 1.01359 Beta virt. eigenvalues -- 1.01913 1.02791 1.03095 1.03587 1.04197 Beta virt. eigenvalues -- 1.04653 1.05497 1.06827 1.07101 1.07816 Beta virt. eigenvalues -- 1.08968 1.09317 1.09904 1.10187 1.10920 Beta virt. eigenvalues -- 1.12022 1.12691 1.13340 1.13464 1.14639 Beta virt. eigenvalues -- 1.14789 1.14971 1.16117 1.17245 1.17854 Beta virt. eigenvalues -- 1.18607 1.19410 1.19543 1.19922 1.21440 Beta virt. eigenvalues -- 1.22186 1.22748 1.23485 1.24556 1.25148 Beta virt. eigenvalues -- 1.26273 1.26993 1.27383 1.29125 1.29603 Beta virt. eigenvalues -- 1.29988 1.31741 1.32330 1.32857 1.33038 Beta virt. eigenvalues -- 1.34228 1.35271 1.36304 1.36519 1.38101 Beta virt. eigenvalues -- 1.38794 1.39525 1.40403 1.41460 1.41880 Beta virt. eigenvalues -- 1.42191 1.42346 1.44378 1.45448 1.46305 Beta virt. eigenvalues -- 1.46765 1.48453 1.48971 1.49337 1.49777 Beta virt. eigenvalues -- 1.50742 1.51564 1.52691 1.52875 1.53777 Beta virt. eigenvalues -- 1.54345 1.54527 1.55384 1.56566 1.57112 Beta virt. eigenvalues -- 1.57383 1.58428 1.58976 1.59167 1.60716 Beta virt. eigenvalues -- 1.61939 1.61982 1.62519 1.63444 1.63882 Beta virt. eigenvalues -- 1.64560 1.65388 1.65871 1.66880 1.68357 Beta virt. eigenvalues -- 1.68751 1.69187 1.70228 1.70467 1.71484 Beta virt. eigenvalues -- 1.72142 1.72668 1.73519 1.74033 1.74724 Beta virt. eigenvalues -- 1.76012 1.76264 1.77841 1.78256 1.79009 Beta virt. eigenvalues -- 1.80271 1.81294 1.81826 1.82524 1.83067 Beta virt. eigenvalues -- 1.84672 1.85598 1.86131 1.87561 1.88488 Beta virt. eigenvalues -- 1.89108 1.90243 1.91473 1.92443 1.93015 Beta virt. eigenvalues -- 1.94295 1.94521 1.95971 1.97703 1.98990 Beta virt. eigenvalues -- 2.00408 2.00763 2.03345 2.04385 2.04887 Beta virt. eigenvalues -- 2.06292 2.07386 2.08151 2.09365 2.10754 Beta virt. eigenvalues -- 2.11339 2.12400 2.13353 2.13733 2.14648 Beta virt. eigenvalues -- 2.16005 2.16529 2.17365 2.18237 2.19966 Beta virt. eigenvalues -- 2.20400 2.22097 2.23069 2.25163 2.25253 Beta virt. eigenvalues -- 2.25777 2.28222 2.29004 2.30107 2.31374 Beta virt. eigenvalues -- 2.33163 2.34627 2.36404 2.37393 2.38852 Beta virt. eigenvalues -- 2.40696 2.42146 2.42444 2.44660 2.45613 Beta virt. eigenvalues -- 2.46583 2.48641 2.49270 2.51114 2.51641 Beta virt. eigenvalues -- 2.54310 2.55239 2.56019 2.57404 2.58791 Beta virt. eigenvalues -- 2.60457 2.63269 2.63491 2.65519 2.67247 Beta virt. eigenvalues -- 2.67289 2.68293 2.70667 2.72215 2.73333 Beta virt. eigenvalues -- 2.75053 2.77738 2.79159 2.81372 2.83378 Beta virt. eigenvalues -- 2.86356 2.86465 2.88123 2.88979 2.91202 Beta virt. eigenvalues -- 2.91550 2.94491 2.96035 2.99570 3.00070 Beta virt. eigenvalues -- 3.00393 3.02115 3.04614 3.05891 3.10163 Beta virt. eigenvalues -- 3.13399 3.15033 3.16873 3.19336 3.21673 Beta virt. eigenvalues -- 3.23073 3.24061 3.25963 3.27113 3.27579 Beta virt. eigenvalues -- 3.29036 3.30341 3.31273 3.34253 3.34504 Beta virt. eigenvalues -- 3.36354 3.37714 3.38458 3.40399 3.41239 Beta virt. eigenvalues -- 3.43862 3.44706 3.46014 3.47401 3.48407 Beta virt. eigenvalues -- 3.49047 3.50369 3.51150 3.51932 3.54106 Beta virt. eigenvalues -- 3.54288 3.56663 3.56962 3.58763 3.61010 Beta virt. eigenvalues -- 3.61451 3.62973 3.63810 3.65035 3.66057 Beta virt. eigenvalues -- 3.66861 3.69606 3.70111 3.71878 3.73344 Beta virt. eigenvalues -- 3.75166 3.75938 3.76891 3.78212 3.78717 Beta virt. eigenvalues -- 3.80106 3.83231 3.83572 3.84393 3.86636 Beta virt. eigenvalues -- 3.87340 3.88550 3.89915 3.91131 3.92938 Beta virt. eigenvalues -- 3.93955 3.95913 3.96724 3.98211 3.99890 Beta virt. eigenvalues -- 4.01802 4.02385 4.04145 4.05084 4.05442 Beta virt. eigenvalues -- 4.06579 4.07394 4.08245 4.09601 4.10938 Beta virt. eigenvalues -- 4.11976 4.12441 4.14613 4.14963 4.18217 Beta virt. eigenvalues -- 4.18604 4.19741 4.21736 4.22605 4.23481 Beta virt. eigenvalues -- 4.24206 4.26243 4.28563 4.29767 4.30591 Beta virt. eigenvalues -- 4.31599 4.33179 4.36406 4.38328 4.39495 Beta virt. eigenvalues -- 4.40187 4.41024 4.41906 4.44527 4.45969 Beta virt. eigenvalues -- 4.47774 4.49866 4.50775 4.51763 4.54095 Beta virt. eigenvalues -- 4.56391 4.57779 4.58885 4.59777 4.60174 Beta virt. eigenvalues -- 4.61169 4.62638 4.65918 4.67069 4.67962 Beta virt. eigenvalues -- 4.69957 4.70817 4.71969 4.74858 4.76205 Beta virt. eigenvalues -- 4.77648 4.80761 4.82546 4.83735 4.85478 Beta virt. eigenvalues -- 4.89018 4.92462 4.93947 4.94567 4.96017 Beta virt. eigenvalues -- 4.96381 4.97250 4.98870 5.00117 5.00401 Beta virt. eigenvalues -- 5.02597 5.03319 5.04542 5.05301 5.07998 Beta virt. eigenvalues -- 5.08652 5.09775 5.11845 5.13679 5.14727 Beta virt. eigenvalues -- 5.15978 5.17571 5.19757 5.20603 5.23137 Beta virt. eigenvalues -- 5.24298 5.25935 5.26795 5.28656 5.30560 Beta virt. eigenvalues -- 5.34515 5.35816 5.39609 5.40067 5.41755 Beta virt. eigenvalues -- 5.41961 5.45262 5.50134 5.53040 5.54955 Beta virt. eigenvalues -- 5.55276 5.57616 5.59808 5.60704 5.62943 Beta virt. eigenvalues -- 5.64431 5.69015 5.72013 5.76259 5.79645 Beta virt. eigenvalues -- 5.85198 5.86574 5.88533 5.92083 5.93529 Beta virt. eigenvalues -- 5.96208 5.98149 6.02545 6.07402 6.13408 Beta virt. eigenvalues -- 6.16972 6.24438 6.27361 6.29437 6.32376 Beta virt. eigenvalues -- 6.36639 6.38762 6.40362 6.41085 6.46768 Beta virt. eigenvalues -- 6.48459 6.50607 6.54713 6.54934 6.58458 Beta virt. eigenvalues -- 6.58758 6.63806 6.66318 6.68261 6.70013 Beta virt. eigenvalues -- 6.71895 6.74714 6.78907 6.80579 6.82246 Beta virt. eigenvalues -- 6.84905 6.89080 6.91645 6.93160 6.94586 Beta virt. eigenvalues -- 6.97771 7.00790 7.02165 7.04803 7.07595 Beta virt. eigenvalues -- 7.09066 7.10613 7.13234 7.15351 7.20563 Beta virt. eigenvalues -- 7.21050 7.26611 7.33478 7.34663 7.41281 Beta virt. eigenvalues -- 7.49675 7.53349 7.54656 7.60031 7.67462 Beta virt. eigenvalues -- 7.83029 7.85476 7.95210 7.99644 8.12681 Beta virt. eigenvalues -- 8.30479 8.41656 14.23871 14.94909 14.99011 Beta virt. eigenvalues -- 15.55562 16.89566 17.48457 17.81275 18.49897 Beta virt. eigenvalues -- 18.84841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.209238 0.387020 0.361758 0.457315 -0.318972 -0.108909 2 H 0.387020 0.415244 -0.009499 -0.004850 -0.028656 -0.003204 3 H 0.361758 -0.009499 0.366997 -0.008850 0.012009 0.006426 4 H 0.457315 -0.004850 -0.008850 0.398621 -0.062460 -0.023265 5 C -0.318972 -0.028656 0.012009 -0.062460 5.855465 0.356016 6 H -0.108909 -0.003204 0.006426 -0.023265 0.356016 0.527958 7 C 0.091400 -0.038710 -0.004937 -0.011599 -0.219387 -0.040506 8 H -0.023961 0.002421 -0.013177 -0.001587 -0.001856 -0.016185 9 C -0.044672 -0.002791 0.009342 -0.001663 0.122778 0.006877 10 H 0.007843 0.000788 0.000031 0.000969 -0.008217 -0.006088 11 H -0.000373 -0.000273 -0.000811 -0.000121 -0.027545 0.006716 12 C -0.009872 -0.000689 -0.000737 -0.000620 -0.010688 0.004061 13 H -0.000837 -0.000353 -0.000215 0.000096 0.007220 0.000871 14 H 0.000502 -0.000050 0.000156 -0.000035 -0.003329 -0.001023 15 H -0.000298 -0.000019 -0.000107 -0.000033 -0.003946 0.000779 16 O 0.064627 0.016330 -0.003563 0.015716 -0.152227 -0.104347 17 O -0.018645 -0.003503 0.000826 -0.002341 -0.056618 0.041021 18 H 0.000334 -0.000677 -0.001273 -0.000200 -0.001314 0.000367 19 O 0.019108 0.005717 0.006410 0.009332 0.014541 -0.013443 20 O -0.000726 0.000655 -0.003672 -0.000316 0.007528 0.000535 7 8 9 10 11 12 1 C 0.091400 -0.023961 -0.044672 0.007843 -0.000373 -0.009872 2 H -0.038710 0.002421 -0.002791 0.000788 -0.000273 -0.000689 3 H -0.004937 -0.013177 0.009342 0.000031 -0.000811 -0.000737 4 H -0.011599 -0.001587 -0.001663 0.000969 -0.000121 -0.000620 5 C -0.219387 -0.001856 0.122778 -0.008217 -0.027545 -0.010688 6 H -0.040506 -0.016185 0.006877 -0.006088 0.006716 0.004061 7 C 6.044788 0.171303 -0.205106 -0.009857 -0.023561 -0.049022 8 H 0.171303 0.627461 -0.066393 -0.062455 0.029683 0.020416 9 C -0.205106 -0.066393 6.436249 0.314473 0.098193 -0.065550 10 H -0.009857 -0.062455 0.314473 0.658642 -0.114354 -0.098861 11 H -0.023561 0.029683 0.098193 -0.114354 0.467241 0.031925 12 C -0.049022 0.020416 -0.065550 -0.098861 0.031925 5.896747 13 H -0.028269 0.001379 0.001328 -0.006636 0.007234 0.324428 14 H 0.010939 -0.004006 -0.044459 0.001383 -0.015258 0.471398 15 H 0.001035 0.006691 -0.007703 -0.007971 0.005631 0.371490 16 O 0.062572 0.010012 0.066049 0.005364 0.018171 -0.000498 17 O 0.059211 -0.007931 -0.216037 -0.016463 0.075173 0.001774 18 H 0.008823 0.026871 -0.019528 -0.002221 0.000935 -0.000833 19 O -0.146818 -0.082740 0.005618 -0.002473 0.016721 0.017654 20 O -0.167510 0.022565 0.054395 0.011671 -0.002970 -0.012576 13 14 15 16 17 18 1 C -0.000837 0.000502 -0.000298 0.064627 -0.018645 0.000334 2 H -0.000353 -0.000050 -0.000019 0.016330 -0.003503 -0.000677 3 H -0.000215 0.000156 -0.000107 -0.003563 0.000826 -0.001273 4 H 0.000096 -0.000035 -0.000033 0.015716 -0.002341 -0.000200 5 C 0.007220 -0.003329 -0.003946 -0.152227 -0.056618 -0.001314 6 H 0.000871 -0.001023 0.000779 -0.104347 0.041021 0.000367 7 C -0.028269 0.010939 0.001035 0.062572 0.059211 0.008823 8 H 0.001379 -0.004006 0.006691 0.010012 -0.007931 0.026871 9 C 0.001328 -0.044459 -0.007703 0.066049 -0.216037 -0.019528 10 H -0.006636 0.001383 -0.007971 0.005364 -0.016463 -0.002221 11 H 0.007234 -0.015258 0.005631 0.018171 0.075173 0.000935 12 C 0.324428 0.471398 0.371490 -0.000498 0.001774 -0.000833 13 H 0.354041 -0.008129 -0.002763 -0.000890 -0.003531 -0.000346 14 H -0.008129 0.435829 -0.007014 0.001105 0.000364 -0.000594 15 H -0.002763 -0.007014 0.346891 -0.000152 -0.000219 0.002855 16 O -0.000890 0.001105 -0.000152 8.714433 -0.211520 0.000647 17 O -0.003531 0.000364 -0.000219 -0.211520 8.891357 0.000049 18 H -0.000346 -0.000594 0.002855 0.000647 0.000049 0.712418 19 O 0.034956 -0.002887 -0.002111 -0.015739 0.005581 0.028777 20 O -0.001740 -0.000120 -0.020650 -0.006051 -0.000147 0.093808 19 20 1 C 0.019108 -0.000726 2 H 0.005717 0.000655 3 H 0.006410 -0.003672 4 H 0.009332 -0.000316 5 C 0.014541 0.007528 6 H -0.013443 0.000535 7 C -0.146818 -0.167510 8 H -0.082740 0.022565 9 C 0.005618 0.054395 10 H -0.002473 0.011671 11 H 0.016721 -0.002970 12 C 0.017654 -0.012576 13 H 0.034956 -0.001740 14 H -0.002887 -0.000120 15 H -0.002111 -0.020650 16 O -0.015739 -0.006051 17 O 0.005581 -0.000147 18 H 0.028777 0.093808 19 O 8.788131 -0.159064 20 O -0.159064 8.479189 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.021249 -0.000899 -0.006251 0.008466 -0.036896 -0.000297 2 H -0.000899 0.000015 0.000551 -0.000207 -0.001833 0.000220 3 H -0.006251 0.000551 0.001416 -0.002126 0.009959 -0.000147 4 H 0.008466 -0.000207 -0.002126 0.004064 -0.016099 -0.000017 5 C -0.036896 -0.001833 0.009959 -0.016099 0.126376 -0.004818 6 H -0.000297 0.000220 -0.000147 -0.000017 -0.004818 0.000125 7 C 0.017758 0.002978 -0.004054 0.004432 -0.043620 0.007714 8 H -0.003396 -0.000219 0.000808 -0.000174 0.000680 -0.000979 9 C -0.014108 -0.001543 0.001571 -0.001996 0.048722 -0.007062 10 H -0.001616 -0.000171 0.000207 -0.000177 0.005350 -0.001234 11 H 0.001386 -0.000016 -0.000337 0.000350 -0.008021 -0.000784 12 C -0.000864 0.000045 0.000112 -0.000049 0.001574 -0.000170 13 H -0.000228 -0.000056 0.000043 -0.000035 0.000655 -0.000083 14 H 0.000052 0.000021 0.000001 0.000000 -0.000302 -0.000073 15 H -0.000120 -0.000006 0.000002 -0.000009 0.000122 0.000065 16 O 0.003123 -0.000344 -0.000683 0.003564 -0.013950 -0.002697 17 O 0.008033 0.000886 -0.000441 0.000234 -0.018660 0.005711 18 H -0.000034 0.000021 0.000032 -0.000004 0.000344 0.000029 19 O 0.003205 0.000007 -0.000868 0.000505 -0.006245 0.000175 20 O 0.000850 -0.000077 0.000006 0.000032 -0.002176 -0.000091 7 8 9 10 11 12 1 C 0.017758 -0.003396 -0.014108 -0.001616 0.001386 -0.000864 2 H 0.002978 -0.000219 -0.001543 -0.000171 -0.000016 0.000045 3 H -0.004054 0.000808 0.001571 0.000207 -0.000337 0.000112 4 H 0.004432 -0.000174 -0.001996 -0.000177 0.000350 -0.000049 5 C -0.043620 0.000680 0.048722 0.005350 -0.008021 0.001574 6 H 0.007714 -0.000979 -0.007062 -0.001234 -0.000784 -0.000170 7 C 0.024702 0.015695 -0.108120 -0.011478 0.010069 -0.001053 8 H 0.015695 0.024717 -0.002038 0.003327 -0.002077 0.001059 9 C -0.108120 -0.002038 0.796566 0.041078 -0.008407 0.001395 10 H -0.011478 0.003327 0.041078 -0.030546 -0.000712 0.008332 11 H 0.010069 -0.002077 -0.008407 -0.000712 -0.089073 -0.000920 12 C -0.001053 0.001059 0.001395 0.008332 -0.000920 -0.010394 13 H -0.001395 0.000116 0.002531 -0.000314 0.000379 0.001421 14 H 0.001137 0.000096 -0.000838 -0.001378 0.001520 -0.002974 15 H 0.001259 0.000241 -0.008560 0.001218 -0.000305 0.016551 16 O -0.015107 0.000935 0.040327 0.003639 -0.005232 0.000378 17 O 0.050177 0.000063 -0.152128 -0.013736 -0.015217 -0.002309 18 H -0.000654 0.000151 -0.000021 0.000030 -0.000012 0.000104 19 O 0.005055 -0.000940 -0.002426 -0.000592 0.000439 0.000425 20 O 0.003533 -0.001676 0.000630 -0.000424 0.000502 -0.001142 13 14 15 16 17 18 1 C -0.000228 0.000052 -0.000120 0.003123 0.008033 -0.000034 2 H -0.000056 0.000021 -0.000006 -0.000344 0.000886 0.000021 3 H 0.000043 0.000001 0.000002 -0.000683 -0.000441 0.000032 4 H -0.000035 0.000000 -0.000009 0.003564 0.000234 -0.000004 5 C 0.000655 -0.000302 0.000122 -0.013950 -0.018660 0.000344 6 H -0.000083 -0.000073 0.000065 -0.002697 0.005711 0.000029 7 C -0.001395 0.001137 0.001259 -0.015107 0.050177 -0.000654 8 H 0.000116 0.000096 0.000241 0.000935 0.000063 0.000151 9 C 0.002531 -0.000838 -0.008560 0.040327 -0.152128 -0.000021 10 H -0.000314 -0.001378 0.001218 0.003639 -0.013736 0.000030 11 H 0.000379 0.001520 -0.000305 -0.005232 -0.015217 -0.000012 12 C 0.001421 -0.002974 0.016551 0.000378 -0.002309 0.000104 13 H 0.003545 0.000413 0.000621 0.000378 -0.001300 0.000025 14 H 0.000413 0.007774 -0.001863 -0.000707 0.002006 -0.000006 15 H 0.000621 -0.001863 0.019877 -0.000094 0.000453 0.000111 16 O 0.000378 -0.000707 -0.000094 0.069539 -0.034221 0.000016 17 O -0.001300 0.002006 0.000453 -0.034221 0.524974 -0.000023 18 H 0.000025 -0.000006 0.000111 0.000016 -0.000023 -0.000790 19 O -0.000011 -0.000175 0.000803 0.000235 0.000969 -0.000327 20 O -0.000076 0.000293 -0.001277 -0.000378 0.000721 0.000968 19 20 1 C 0.003205 0.000850 2 H 0.000007 -0.000077 3 H -0.000868 0.000006 4 H 0.000505 0.000032 5 C -0.006245 -0.002176 6 H 0.000175 -0.000091 7 C 0.005055 0.003533 8 H -0.000940 -0.001676 9 C -0.002426 0.000630 10 H -0.000592 -0.000424 11 H 0.000439 0.000502 12 C 0.000425 -0.001142 13 H -0.000011 -0.000076 14 H -0.000175 0.000293 15 H 0.000803 -0.001277 16 O 0.000235 -0.000378 17 O 0.000969 0.000721 18 H -0.000327 0.000968 19 O 0.001178 -0.000197 20 O -0.000197 0.000227 Mulliken charges and spin densities: 1 2 1 C -1.071879 -0.000586 2 H 0.265099 -0.000627 3 H 0.282884 -0.000197 4 H 0.235891 0.000752 5 C 0.519657 0.041164 6 H 0.365345 -0.004412 7 C 0.495210 -0.040970 8 H 0.361488 0.036391 9 C -0.441402 0.625573 10 H 0.334433 0.000801 11 H 0.427644 -0.116467 12 C -0.889948 0.011522 13 H 0.322156 0.006629 14 H 0.165228 0.004997 15 H 0.317612 0.029089 16 O -0.480040 0.048721 17 O -0.538402 0.356193 18 H 0.151103 -0.000037 19 O -0.527273 0.001216 20 O -0.294804 0.000248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.288005 -0.000657 5 C 0.885002 0.036752 7 C 0.856697 -0.004579 9 C -0.106970 0.626373 12 C -0.084952 0.052237 16 O -0.480040 0.048721 17 O -0.110758 0.239726 19 O -0.527273 0.001216 20 O -0.143701 0.000211 APT charges: 1 1 C -2.367221 2 H 0.451167 3 H 0.612529 4 H 0.834412 5 C 0.138971 6 H 0.725811 7 C -0.316920 8 H 0.652959 9 C -0.345869 10 H 0.668689 11 H 0.466257 12 C -2.175479 13 H 0.417854 14 H 0.764524 15 H 0.739071 16 O -0.278868 17 O -0.594483 18 H 0.740321 19 O -0.245778 20 O -0.887947 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.469112 5 C 0.864782 7 C 0.336039 9 C 0.322819 12 C -0.254030 16 O -0.278868 17 O -0.128227 19 O -0.245778 20 O -0.147626 Electronic spatial extent (au): = 1303.6991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4900 Y= -2.7159 Z= 2.5240 Tot= 3.9959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4237 YY= -50.8194 ZZ= -54.9537 XY= 4.3279 XZ= -2.1265 YZ= 1.7441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3581 YY= 3.2462 ZZ= -0.8881 XY= 4.3279 XZ= -2.1265 YZ= 1.7441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3712 YYY= -30.2280 ZZZ= -2.2759 XYY= 20.6427 XXY= -11.0685 XXZ= 1.3927 XZZ= 1.0822 YZZ= -1.7730 YYZ= -1.6927 XYZ= -0.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.3782 YYYY= -564.5419 ZZZZ= -148.0053 XXXY= -17.9244 XXXZ= -3.6950 YYYX= -49.5131 YYYZ= 14.9829 ZZZX= -0.0652 ZZZY= 2.9025 XXYY= -232.4828 XXZZ= -173.2090 YYZZ= -128.2904 XXYZ= 5.5034 YYXZ= -6.5863 ZZXY= -6.5335 N-N= 5.111009673224D+02 E-N=-2.189213344705D+03 KE= 4.946308028990D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.913 -3.630 96.098 6.811 0.060 84.725 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00073 -0.81687 -0.29148 -0.27248 2 H(1) 0.00005 0.21673 0.07733 0.07229 3 H(1) -0.00016 -0.72827 -0.25987 -0.24293 4 H(1) 0.00020 0.88569 0.31604 0.29543 5 C(13) 0.00270 3.04020 1.08482 1.01410 6 H(1) -0.00019 -0.84189 -0.30041 -0.28082 7 C(13) -0.00611 -6.86484 -2.44955 -2.28987 8 H(1) 0.01658 74.12709 26.45039 24.72614 9 C(13) 0.07329 82.39476 29.40050 27.48393 10 H(1) -0.00453 -20.26940 -7.23263 -6.76114 11 H(1) -0.02305 -103.01286 -36.75755 -34.36139 12 C(13) -0.00846 -9.51576 -3.39546 -3.17412 13 H(1) 0.00367 16.38783 5.84758 5.46639 14 H(1) 0.00323 14.43313 5.15010 4.81438 15 H(1) 0.02072 92.60496 33.04375 30.88969 16 O(17) 0.01598 -9.68691 -3.45653 -3.23120 17 O(17) 0.03478 -21.08507 -7.52368 -7.03322 18 H(1) -0.00004 -0.19518 -0.06964 -0.06510 19 O(17) -0.00032 0.19353 0.06906 0.06456 20 O(17) 0.00170 -1.02911 -0.36721 -0.34327 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000901 0.004095 -0.003194 2 Atom -0.001189 0.002986 -0.001797 3 Atom -0.000465 0.002420 -0.001954 4 Atom 0.000609 0.001481 -0.002090 5 Atom 0.037588 -0.014003 -0.023584 6 Atom 0.001538 -0.001908 0.000370 7 Atom -0.004937 0.018586 -0.013648 8 Atom -0.006725 0.006276 0.000449 9 Atom 0.153983 -0.035163 -0.118820 10 Atom -0.023745 -0.015876 0.039621 11 Atom 0.141454 -0.068733 -0.072721 12 Atom 0.029932 -0.015696 -0.014236 13 Atom 0.001039 -0.006965 0.005926 14 Atom 0.005543 0.000465 -0.006008 15 Atom 0.009421 -0.004986 -0.004435 16 Atom 0.344754 -0.190374 -0.154381 17 Atom 1.398973 -0.680283 -0.718690 18 Atom -0.000990 0.002435 -0.001445 19 Atom 0.002434 0.001427 -0.003861 20 Atom -0.000873 0.003002 -0.002129 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003306 0.000213 -0.000897 2 Atom 0.001708 0.000948 0.001597 3 Atom 0.002066 -0.000020 -0.000886 4 Atom 0.002743 0.000038 -0.000438 5 Atom -0.005803 0.019151 -0.006462 6 Atom 0.003412 -0.004753 -0.004859 7 Atom -0.016949 0.011421 -0.010797 8 Atom 0.001610 -0.000624 -0.006183 9 Atom -0.423833 0.368554 -0.292213 10 Atom -0.020398 0.006580 0.025814 11 Atom -0.091315 0.101944 -0.039058 12 Atom -0.008514 -0.001400 -0.002434 13 Atom -0.002000 -0.009743 0.001573 14 Atom 0.009624 -0.003324 -0.003504 15 Atom -0.003347 -0.000500 -0.002624 16 Atom -0.024505 0.006513 -0.035884 17 Atom -0.570625 0.506969 -0.114561 18 Atom -0.001549 -0.000495 0.001184 19 Atom 0.004374 0.001000 0.009608 20 Atom -0.003953 -0.004307 0.002776 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.481 -0.172 -0.160 -0.4123 0.2788 0.8674 1 C(13) Bbb -0.0022 -0.297 -0.106 -0.099 0.7982 -0.3485 0.4914 Bcc 0.0058 0.778 0.278 0.259 0.4392 0.8949 -0.0789 Baa -0.0025 -1.343 -0.479 -0.448 -0.4911 -0.0987 0.8655 2 H(1) Bbb -0.0016 -0.874 -0.312 -0.292 0.8029 -0.4366 0.4058 Bcc 0.0042 2.217 0.791 0.740 0.3378 0.8942 0.2937 Baa -0.0023 -1.213 -0.433 -0.405 -0.3601 0.3237 0.8750 3 H(1) Bbb -0.0013 -0.714 -0.255 -0.238 0.8183 -0.3409 0.4628 Bcc 0.0036 1.927 0.688 0.643 0.4481 0.8826 -0.1421 Baa -0.0023 -1.219 -0.435 -0.406 -0.3467 0.3536 0.8688 4 H(1) Bbb -0.0016 -0.830 -0.296 -0.277 0.6799 -0.5433 0.4924 Bcc 0.0038 2.048 0.731 0.683 0.6462 0.7614 -0.0521 Baa -0.0304 -4.085 -1.457 -1.362 -0.2377 0.2816 0.9296 5 C(13) Bbb -0.0136 -1.824 -0.651 -0.608 0.1968 0.9512 -0.2378 Bcc 0.0440 5.908 2.108 1.971 0.9512 -0.1265 0.2815 Baa -0.0058 -3.084 -1.100 -1.029 0.0712 0.7551 0.6517 6 H(1) Bbb -0.0031 -1.653 -0.590 -0.551 0.7789 -0.4503 0.4366 Bcc 0.0089 4.737 1.690 1.580 0.6231 0.4765 -0.6202 Baa -0.0215 -2.890 -1.031 -0.964 -0.5875 -0.0306 0.8086 7 C(13) Bbb -0.0108 -1.447 -0.516 -0.483 0.6581 0.5634 0.4995 Bcc 0.0323 4.337 1.548 1.447 -0.4709 0.8256 -0.3109 Baa -0.0069 -3.695 -1.318 -1.233 0.9905 -0.1343 -0.0289 8 H(1) Bbb -0.0034 -1.836 -0.655 -0.612 0.0956 0.5231 0.8469 Bcc 0.0104 5.531 1.973 1.845 0.0987 0.8416 -0.5310 Baa -0.3766 -50.532 -18.031 -16.856 0.7206 0.4271 -0.5462 9 C(13) Bbb -0.3721 -49.933 -17.817 -16.656 0.0963 0.7185 0.6888 Bcc 0.7487 100.465 35.848 33.511 0.6866 -0.5490 0.4766 Baa -0.0463 -24.712 -8.818 -8.243 0.6881 0.6787 -0.2566 10 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 0.7253 -0.6338 0.2688 Bcc 0.0498 26.570 9.481 8.863 -0.0199 0.3711 0.9284 Baa -0.1140 -60.800 -21.695 -20.281 -0.3032 0.1937 0.9330 11 H(1) Bbb -0.1028 -54.849 -19.571 -18.296 0.3749 0.9244 -0.0701 Bcc 0.2168 115.649 41.266 38.576 0.8761 -0.3285 0.3529 Baa -0.0188 -2.520 -0.899 -0.841 0.1627 0.8479 0.5045 12 C(13) Bbb -0.0127 -1.706 -0.609 -0.569 -0.0715 -0.4998 0.8632 Bcc 0.0315 4.225 1.508 1.409 0.9841 -0.1765 -0.0207 Baa -0.0076 -4.059 -1.448 -1.354 0.4566 0.8597 0.2288 13 H(1) Bbb -0.0062 -3.315 -1.183 -1.106 0.6442 -0.4969 0.5815 Bcc 0.0138 7.374 2.631 2.460 -0.6136 0.1181 0.7807 Baa -0.0078 -4.150 -1.481 -1.384 -0.2692 0.6255 0.7323 14 H(1) Bbb -0.0063 -3.368 -1.202 -1.123 0.5842 -0.4985 0.6405 Bcc 0.0141 7.518 2.683 2.508 0.7657 0.6002 -0.2312 Baa -0.0078 -4.176 -1.490 -1.393 0.1669 0.7678 0.6185 15 H(1) Bbb -0.0023 -1.245 -0.444 -0.415 -0.1383 -0.6029 0.7857 Bcc 0.0102 5.422 1.935 1.808 0.9762 -0.2167 0.0055 Baa -0.2131 15.418 5.501 5.143 0.0315 0.8543 0.5188 16 O(17) Bbb -0.1329 9.619 3.432 3.209 -0.0382 -0.5177 0.8547 Bcc 0.3460 -25.037 -8.934 -8.351 0.9988 -0.0467 0.0164 Baa -0.8443 61.091 21.799 20.378 -0.3168 -0.5760 0.7535 17 O(17) Bbb -0.8145 58.940 21.031 19.660 0.0589 0.7810 0.6218 Bcc 1.6588 -120.031 -42.830 -40.038 0.9467 -0.2414 0.2135 Baa -0.0018 -0.956 -0.341 -0.319 0.2480 -0.1759 0.9527 18 H(1) Bbb -0.0016 -0.843 -0.301 -0.281 0.9037 0.3963 -0.1621 Bcc 0.0034 1.800 0.642 0.600 -0.3491 0.9011 0.2572 Baa -0.0114 0.828 0.296 0.276 0.1407 -0.6225 0.7699 19 O(17) Bbb 0.0007 -0.048 -0.017 -0.016 0.8840 -0.2712 -0.3808 Bcc 0.0108 -0.780 -0.278 -0.260 0.4459 0.7342 0.5121 Baa -0.0059 0.426 0.152 0.142 0.6838 0.0775 0.7256 20 O(17) Bbb -0.0019 0.134 0.048 0.045 0.4833 0.6969 -0.5299 Bcc 0.0077 -0.560 -0.200 -0.187 -0.5467 0.7130 0.4390 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000958506 0.000786331 0.000727917 2 1 -0.000611177 0.001712195 0.003202289 3 1 -0.000589747 0.002919836 -0.002658944 4 1 0.004109045 0.000006049 0.000075598 5 6 0.000352430 0.004636587 -0.004814387 6 1 0.001389901 -0.001519339 -0.002523398 7 6 -0.000127760 -0.003377719 -0.004771496 8 1 -0.000489384 0.002466794 -0.002763067 9 6 0.002498836 -0.003625197 0.001741522 10 1 -0.000314105 -0.001382140 -0.004067750 11 1 -0.011724069 0.001471180 -0.003101341 12 6 -0.000280429 0.000140149 0.000114926 13 1 -0.000367872 0.000866346 0.003675600 14 1 -0.001272474 -0.004114773 -0.000000024 15 1 -0.003961687 0.001678754 -0.001144338 16 8 0.005990389 0.007891341 0.010806613 17 8 0.008114928 -0.016539935 -0.000781966 18 1 0.001285925 0.011595050 0.002365114 19 8 0.012025356 -0.000483168 0.009874232 20 8 -0.016986613 -0.005128341 -0.005957099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016986613 RMS 0.005298511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017330772 RMS 0.004000558 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19788 0.00151 0.00198 0.00270 0.00291 Eigenvalues --- 0.01079 0.01177 0.02408 0.02991 0.03795 Eigenvalues --- 0.04378 0.04401 0.04610 0.05421 0.05584 Eigenvalues --- 0.05709 0.06280 0.06347 0.07451 0.09933 Eigenvalues --- 0.11340 0.11993 0.12302 0.14032 0.14438 Eigenvalues --- 0.14949 0.15040 0.16599 0.17371 0.18516 Eigenvalues --- 0.18811 0.22784 0.24443 0.25131 0.26046 Eigenvalues --- 0.26804 0.28308 0.29698 0.30695 0.31487 Eigenvalues --- 0.32110 0.32970 0.33101 0.33186 0.33213 Eigenvalues --- 0.33548 0.33718 0.34038 0.34140 0.40405 Eigenvalues --- 0.48475 0.48768 0.66141 1.33914 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93913 -0.15530 -0.11129 -0.08827 -0.07604 D21 D27 A8 A9 D24 1 0.06717 -0.06291 0.05783 0.05568 0.05505 RFO step: Lambda0=4.034640913D-04 Lambda=-4.24938729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03098509 RMS(Int)= 0.00136360 Iteration 2 RMS(Cart)= 0.00141569 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00001800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06504 -0.00364 0.00000 -0.01030 -0.01030 2.05474 R2 2.07086 -0.00396 0.00000 -0.01165 -0.01165 2.05920 R3 2.06764 -0.00408 0.00000 -0.01163 -0.01163 2.05601 R4 2.87803 -0.00672 0.00000 -0.01993 -0.01993 2.85809 R5 2.07651 -0.00323 0.00000 -0.00843 -0.00843 2.06808 R6 2.95068 -0.00797 0.00000 -0.02446 -0.02446 2.92622 R7 2.69896 -0.01018 0.00000 -0.02824 -0.02824 2.67072 R8 2.08163 -0.00367 0.00000 -0.00998 -0.00998 2.07165 R9 2.87774 -0.00736 0.00000 -0.01763 -0.01763 2.86011 R10 2.70081 -0.00932 0.00000 -0.02480 -0.02480 2.67601 R11 2.06931 -0.00427 0.00000 -0.01141 -0.01141 2.05790 R12 2.85039 -0.00656 0.00000 -0.01395 -0.01395 2.83645 R13 2.22262 -0.01221 0.00000 0.02938 0.02938 2.25200 R14 2.06665 -0.00373 0.00000 -0.01066 -0.01066 2.05599 R15 2.07014 -0.00428 0.00000 -0.01261 -0.01261 2.05752 R16 2.07934 -0.00436 0.00000 -0.01381 -0.01381 2.06553 R17 2.68756 -0.01596 0.00000 -0.06830 -0.06830 2.61926 R18 1.84135 -0.01190 0.00000 -0.02425 -0.02425 1.81710 R19 2.76345 -0.01733 0.00000 -0.07108 -0.07108 2.69237 A1 1.89333 0.00047 0.00000 0.00102 0.00101 1.89434 A2 1.90123 0.00058 0.00000 0.00209 0.00210 1.90333 A3 1.93851 -0.00062 0.00000 -0.00410 -0.00410 1.93441 A4 1.89385 0.00053 0.00000 0.00189 0.00189 1.89574 A5 1.92034 -0.00046 0.00000 -0.00257 -0.00257 1.91776 A6 1.91581 -0.00045 0.00000 0.00183 0.00183 1.91764 A7 1.93420 0.00033 0.00000 0.00058 0.00054 1.93474 A8 2.00048 -0.00134 0.00000 -0.00800 -0.00800 1.99248 A9 1.87210 0.00062 0.00000 0.00834 0.00830 1.88041 A10 1.86292 0.00040 0.00000 0.00017 0.00017 1.86309 A11 1.88726 0.00011 0.00000 0.00533 0.00531 1.89257 A12 1.90427 -0.00006 0.00000 -0.00590 -0.00588 1.89838 A13 1.86424 0.00061 0.00000 0.00091 0.00086 1.86510 A14 1.94521 -0.00127 0.00000 -0.01234 -0.01236 1.93286 A15 1.85932 0.00045 0.00000 0.00449 0.00448 1.86380 A16 1.92865 -0.00003 0.00000 -0.00197 -0.00200 1.92665 A17 1.88471 0.00018 0.00000 0.00693 0.00692 1.89163 A18 1.97654 0.00014 0.00000 0.00261 0.00261 1.97916 A19 1.95700 0.00042 0.00000 -0.00319 -0.00326 1.95374 A20 2.10148 -0.00111 0.00000 -0.00725 -0.00732 2.09416 A21 2.00518 0.00072 0.00000 -0.00215 -0.00223 2.00295 A22 1.94555 -0.00071 0.00000 -0.00524 -0.00525 1.94030 A23 1.92803 -0.00024 0.00000 -0.00119 -0.00120 1.92683 A24 1.93544 -0.00102 0.00000 -0.00187 -0.00187 1.93357 A25 1.90102 0.00053 0.00000 -0.00016 -0.00017 1.90085 A26 1.86995 0.00079 0.00000 0.00453 0.00452 1.87447 A27 1.88167 0.00076 0.00000 0.00442 0.00442 1.88609 A28 1.87983 -0.00228 0.00000 0.00587 0.00587 1.88570 A29 1.74497 -0.00047 0.00000 0.00904 0.00904 1.75402 A30 1.86975 -0.00235 0.00000 0.01051 0.01051 1.88026 A31 1.73554 -0.00048 0.00000 0.02056 0.02056 1.75610 D1 3.03535 0.00031 0.00000 0.00430 0.00430 3.03965 D2 -1.13815 0.00012 0.00000 -0.00078 -0.00077 -1.13893 D3 0.97884 -0.00036 0.00000 -0.00740 -0.00741 0.97143 D4 -1.15117 0.00020 0.00000 0.00124 0.00125 -1.14992 D5 0.95851 0.00001 0.00000 -0.00384 -0.00382 0.95469 D6 3.07551 -0.00048 0.00000 -0.01045 -0.01046 3.06505 D7 0.93179 0.00029 0.00000 0.00311 0.00312 0.93490 D8 3.04146 0.00010 0.00000 -0.00196 -0.00195 3.03951 D9 -1.12473 -0.00039 0.00000 -0.00858 -0.00859 -1.13332 D10 -1.18486 -0.00028 0.00000 0.00068 0.00069 -1.18417 D11 2.99016 0.00011 0.00000 0.00975 0.00975 2.99991 D12 0.82618 0.00042 0.00000 0.01118 0.01119 0.83738 D13 0.96364 -0.00044 0.00000 -0.00372 -0.00372 0.95992 D14 -1.14453 -0.00005 0.00000 0.00535 0.00534 -1.13919 D15 2.97468 0.00026 0.00000 0.00678 0.00678 2.98147 D16 2.99906 -0.00013 0.00000 -0.00038 -0.00039 2.99868 D17 0.89090 0.00026 0.00000 0.00869 0.00867 0.89957 D18 -1.27308 0.00057 0.00000 0.01012 0.01011 -1.26296 D19 2.89892 0.00071 0.00000 0.00219 0.00221 2.90113 D20 0.81208 -0.00008 0.00000 -0.00600 -0.00603 0.80606 D21 -1.20779 -0.00058 0.00000 -0.00596 -0.00597 -1.21376 D22 1.45217 -0.00007 0.00000 0.00597 0.00597 1.45814 D23 -2.38859 0.00032 0.00000 -0.01191 -0.01188 -2.40047 D24 -0.61785 0.00001 0.00000 0.01403 0.01400 -0.60385 D25 1.82457 0.00039 0.00000 -0.00385 -0.00386 1.82072 D26 -2.73485 -0.00030 0.00000 0.00467 0.00467 -2.73018 D27 -0.29242 0.00009 0.00000 -0.01320 -0.01319 -0.30561 D28 -2.78172 -0.00077 0.00000 -0.00452 -0.00453 -2.78626 D29 -0.78454 0.00023 0.00000 0.00201 0.00201 -0.78253 D30 1.35700 0.00042 0.00000 0.00621 0.00622 1.36322 D31 0.86127 -0.00021 0.00000 0.00631 0.00630 0.86757 D32 2.97743 -0.00018 0.00000 0.00175 0.00175 2.97918 D33 -1.22062 -0.00005 0.00000 0.00530 0.00529 -1.21533 D34 -2.99744 0.00005 0.00000 -0.01249 -0.01249 -3.00993 D35 -0.88128 0.00007 0.00000 -0.01705 -0.01704 -0.89832 D36 1.20386 0.00020 0.00000 -0.01350 -0.01350 1.19036 D37 0.92676 -0.00074 0.00000 -0.01427 -0.01427 0.91249 D38 2.22123 -0.00065 0.00000 -0.12587 -0.12587 2.09535 Item Value Threshold Converged? Maximum Force 0.017331 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.129523 0.001800 NO RMS Displacement 0.030892 0.001200 NO Predicted change in Energy=-1.992010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972658 -1.562204 0.127852 2 1 0 -1.672816 -1.948783 -0.843191 3 1 0 -1.691703 -2.287305 0.891203 4 1 0 -3.053897 -1.442247 0.143918 5 6 0 -1.303898 -0.234956 0.408286 6 1 0 -1.682950 0.203841 1.336427 7 6 0 0.235777 -0.318584 0.550512 8 1 0 0.440191 -0.878920 1.470317 9 6 0 0.842735 1.065582 0.630402 10 1 0 0.809212 1.466807 1.642231 11 1 0 -0.154376 1.762111 0.079962 12 6 0 2.099143 1.378747 -0.128753 13 1 0 2.018071 1.067655 -1.168155 14 1 0 2.306441 2.447102 -0.095312 15 1 0 2.954731 0.853761 0.303767 16 8 0 -1.615269 0.638052 -0.658614 17 8 0 -1.281454 1.926162 -0.270688 18 1 0 1.849582 -2.518729 -0.273003 19 8 0 0.707461 -1.076864 -0.548498 20 8 0 2.000572 -1.571077 -0.211599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087324 0.000000 3 H 1.089684 1.767223 0.000000 4 H 1.087991 1.771538 1.768652 0.000000 5 C 1.512439 2.153949 2.143767 2.142414 0.000000 6 H 2.159514 3.063434 2.530634 2.451771 1.094380 7 C 2.569518 2.871008 2.776169 3.499986 1.548491 8 H 2.844456 3.310849 2.619903 3.779593 2.141132 9 C 3.883846 4.193551 4.211086 4.659358 2.519677 10 H 4.382585 4.899391 4.572960 5.062721 2.980579 11 H 3.789395 4.114439 4.406728 4.321947 2.327547 12 C 5.029374 5.080408 5.371290 5.881002 3.804358 13 H 4.951941 4.777777 5.409172 5.809132 3.900955 14 H 5.868137 5.976422 6.274789 6.627028 4.525660 15 H 5.490628 5.530276 5.639213 6.434347 4.396835 16 O 2.363764 2.594051 3.311418 2.653555 1.413284 17 O 3.578448 3.936511 4.389942 3.828790 2.265378 18 H 3.960448 3.613480 3.734921 5.037534 3.952748 19 O 2.806429 2.552020 3.048589 3.841974 2.381137 20 O 3.987715 3.746378 3.919445 5.068595 3.617873 6 7 8 9 10 6 H 0.000000 7 C 2.138248 0.000000 8 H 2.387054 1.096267 0.000000 9 C 2.760462 1.513504 2.156058 0.000000 10 H 2.810599 2.169861 2.380790 1.088992 0.000000 11 H 2.518620 2.168624 3.043295 1.335054 1.859138 12 C 4.222722 2.610453 3.225865 1.500983 2.192730 13 H 4.551556 2.837613 3.638736 2.148541 3.085277 14 H 4.795554 3.514791 4.122682 2.139555 2.494340 15 H 4.795505 2.971192 3.268935 2.147577 2.602031 16 O 2.042867 2.409048 3.325427 2.808225 3.443665 17 O 2.389645 2.831120 3.723391 2.462669 2.870740 18 H 4.741460 2.850120 2.777504 3.831079 4.542575 19 O 3.302607 1.416085 2.046028 2.449118 3.358557 20 O 4.372077 2.294353 2.396396 3.000254 3.752968 11 12 13 14 15 11 H 0.000000 12 C 2.295404 0.000000 13 H 2.599922 1.087983 0.000000 14 H 2.560382 1.088795 1.771165 0.000000 15 H 3.246805 1.093030 1.757736 1.765866 0.000000 16 O 1.985752 3.824427 3.693962 4.355432 4.675213 17 O 1.191709 3.427571 3.525528 3.629756 4.407415 18 H 4.739834 3.908121 3.700249 4.989968 3.595512 19 O 3.032739 2.853592 2.588559 3.896210 3.082838 20 O 3.979819 2.952633 2.806816 4.031482 2.656287 16 17 18 19 20 16 O 0.000000 17 O 1.386054 0.000000 18 H 4.703101 5.436952 0.000000 19 O 2.889314 3.612634 1.859923 0.000000 20 O 4.260797 4.796443 0.961568 1.424741 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 6 0 -1.998702 -1.529614 0.132970 2 1 0 -1.701616 -1.924675 -0.835502 3 1 0 -1.732478 -2.256344 0.900043 4 1 0 -3.077887 -1.391948 0.144512 5 6 0 -1.309373 -0.212429 0.411036 6 1 0 -1.684643 0.235976 1.336116 7 6 0 0.228191 -0.320669 0.559380 8 1 0 0.419996 -0.880821 1.482008 9 6 0 0.857401 1.053684 0.636460 10 1 0 0.826685 1.459190 1.646671 11 1 0 -0.126135 1.764346 0.079697 12 6 0 2.121573 1.343433 -0.119095 13 1 0 2.039286 1.029817 -1.157643 14 1 0 2.346189 2.408377 -0.088808 15 1 0 2.966850 0.806161 0.318583 16 8 0 -1.602461 0.661548 -0.660241 17 8 0 -1.249069 1.945475 -0.275807 18 1 0 1.808848 -2.549958 -0.249926 19 8 0 0.691490 -1.090666 -0.535041 20 8 0 1.975086 -1.604676 -0.191444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9862093 1.4584458 0.9485076 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 516.9047505777 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 = 516.8930890173 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000119 0.000458 0.008043 Ang= 0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.815650723 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000077981 -0.000101477 0.000019915 2 1 0.000000588 -0.000000607 -0.000006799 3 1 0.000027624 -0.000010398 -0.000004581 4 1 -0.000027232 -0.000014248 0.000016176 5 6 -0.000128076 -0.000310765 0.000344779 6 1 0.000030200 0.000026590 -0.000023471 7 6 -0.000052131 -0.000163324 0.000265194 8 1 -0.000032256 -0.000041110 0.000027102 9 6 0.000269589 -0.000003460 0.000133134 10 1 0.000119125 -0.000119237 0.000088510 11 1 0.000112286 0.000246156 -0.000080015 12 6 0.000213351 -0.000132481 0.000120080 13 1 -0.000003902 0.000012035 -0.000014364 14 1 -0.000030804 0.000041974 -0.000042380 15 1 0.000051445 0.000027465 -0.000009686 16 8 -0.000229597 -0.000897747 -0.000620379 17 8 -0.000503398 0.001461865 0.000051533 18 1 0.000017401 -0.000544531 0.000244726 19 8 -0.001328617 0.000832263 -0.000574438 20 8 0.001572384 -0.000308964 0.000064964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572384 RMS 0.000408280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304791 RMS 0.000500742 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19594 -0.00120 0.00152 0.00198 0.00290 Eigenvalues --- 0.01079 0.01165 0.02393 0.02985 0.03792 Eigenvalues --- 0.04377 0.04398 0.04605 0.05415 0.05582 Eigenvalues --- 0.05709 0.06280 0.06347 0.07452 0.09932 Eigenvalues --- 0.11341 0.11993 0.12302 0.14032 0.14438 Eigenvalues --- 0.14948 0.15040 0.16605 0.17557 0.18530 Eigenvalues --- 0.18830 0.22895 0.24464 0.25142 0.26249 Eigenvalues --- 0.27040 0.28337 0.29740 0.30761 0.31488 Eigenvalues --- 0.32121 0.32967 0.33106 0.33182 0.33223 Eigenvalues --- 0.33557 0.33705 0.34051 0.34136 0.40779 Eigenvalues --- 0.48502 0.48833 0.66140 1.34756 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94089 -0.14900 -0.10999 -0.08649 -0.07501 D21 D27 A8 D31 A9 1 0.06638 -0.06245 0.05786 0.05464 0.05456 RFO step: Lambda0=4.863716883D-06 Lambda=-1.38522557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03790226 RMS(Int)= 0.05750280 Iteration 2 RMS(Cart)= 0.03363369 RMS(Int)= 0.03630240 Iteration 3 RMS(Cart)= 0.03422534 RMS(Int)= 0.01523508 Iteration 4 RMS(Cart)= 0.02444383 RMS(Int)= 0.00175864 Iteration 5 RMS(Cart)= 0.00166977 RMS(Int)= 0.00002476 Iteration 6 RMS(Cart)= 0.00000475 RMS(Int)= 0.00002461 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 0.00001 0.00000 -0.00022 -0.00022 2.05453 R2 2.05920 0.00001 0.00000 0.00022 0.00022 2.05943 R3 2.05601 0.00003 0.00000 -0.00052 -0.00052 2.05549 R4 2.85809 0.00014 0.00000 0.00078 0.00078 2.85887 R5 2.06808 -0.00002 0.00000 -0.00051 -0.00051 2.06756 R6 2.92622 0.00084 0.00000 0.00089 0.00089 2.92711 R7 2.67072 0.00113 0.00000 0.00211 0.00211 2.67283 R8 2.07165 0.00004 0.00000 0.00085 0.00085 2.07249 R9 2.86011 0.00010 0.00000 -0.00151 -0.00151 2.85860 R10 2.67601 0.00030 0.00000 0.00955 0.00955 2.68556 R11 2.05790 0.00003 0.00000 0.00031 0.00031 2.05821 R12 2.83645 0.00016 0.00000 0.00062 0.00062 2.83707 R13 2.25200 0.00005 0.00000 0.00828 0.00828 2.26029 R14 2.05599 0.00001 0.00000 -0.00054 -0.00054 2.05545 R15 2.05752 0.00003 0.00000 -0.00014 -0.00014 2.05739 R16 2.06553 0.00002 0.00000 -0.00022 -0.00022 2.06531 R17 2.61926 0.00148 0.00000 0.01176 0.01176 2.63102 R18 1.81710 0.00052 0.00000 0.00502 0.00502 1.82212 R19 2.69237 0.00181 0.00000 -0.00197 -0.00197 2.69040 A1 1.89434 0.00000 0.00000 0.00067 0.00067 1.89501 A2 1.90333 0.00000 0.00000 0.00058 0.00058 1.90390 A3 1.93441 0.00000 0.00000 -0.00131 -0.00131 1.93310 A4 1.89574 0.00000 0.00000 -0.00168 -0.00168 1.89406 A5 1.91776 -0.00002 0.00000 -0.00084 -0.00084 1.91693 A6 1.91764 0.00003 0.00000 0.00255 0.00255 1.92019 A7 1.93474 0.00024 0.00000 0.00139 0.00139 1.93613 A8 1.99248 -0.00089 0.00000 -0.00151 -0.00151 1.99096 A9 1.88041 -0.00059 0.00000 0.00141 0.00140 1.88181 A10 1.86309 0.00012 0.00000 -0.00071 -0.00071 1.86238 A11 1.89257 -0.00015 0.00000 0.00199 0.00199 1.89456 A12 1.89838 0.00132 0.00000 -0.00248 -0.00248 1.89591 A13 1.86510 -0.00035 0.00000 -0.00264 -0.00265 1.86245 A14 1.93286 0.00118 0.00000 -0.00162 -0.00163 1.93123 A15 1.86380 -0.00044 0.00000 -0.00205 -0.00205 1.86175 A16 1.92665 -0.00037 0.00000 -0.00247 -0.00248 1.92416 A17 1.89163 0.00021 0.00000 0.00937 0.00937 1.90100 A18 1.97916 -0.00026 0.00000 -0.00050 -0.00050 1.97865 A19 1.95374 -0.00003 0.00000 -0.00740 -0.00753 1.94621 A20 2.09416 0.00001 0.00000 -0.00404 -0.00416 2.09000 A21 2.00295 -0.00004 0.00000 -0.00667 -0.00681 1.99614 A22 1.94030 -0.00001 0.00000 0.00107 0.00107 1.94138 A23 1.92683 -0.00003 0.00000 -0.00002 -0.00002 1.92681 A24 1.93357 0.00009 0.00000 -0.00160 -0.00160 1.93198 A25 1.90085 -0.00002 0.00000 -0.00249 -0.00249 1.89836 A26 1.87447 -0.00001 0.00000 0.00250 0.00250 1.87697 A27 1.88609 -0.00001 0.00000 0.00056 0.00056 1.88665 A28 1.88570 0.00230 0.00000 0.00193 0.00193 1.88763 A29 1.75402 0.00051 0.00000 -0.00068 -0.00068 1.75334 A30 1.88026 0.00032 0.00000 0.02904 0.02904 1.90929 A31 1.75610 0.00031 0.00000 0.02618 0.02618 1.78228 D1 3.03965 -0.00004 0.00000 -0.01097 -0.01097 3.02868 D2 -1.13893 -0.00033 0.00000 -0.01193 -0.01193 -1.15085 D3 0.97143 0.00036 0.00000 -0.01504 -0.01504 0.95639 D4 -1.14992 -0.00006 0.00000 -0.01151 -0.01151 -1.16142 D5 0.95469 -0.00034 0.00000 -0.01247 -0.01247 0.94223 D6 3.06505 0.00035 0.00000 -0.01557 -0.01558 3.04947 D7 0.93490 -0.00005 0.00000 -0.01251 -0.01251 0.92239 D8 3.03951 -0.00034 0.00000 -0.01347 -0.01347 3.02604 D9 -1.13332 0.00035 0.00000 -0.01658 -0.01658 -1.14990 D10 -1.18417 0.00008 0.00000 0.01981 0.01981 -1.16436 D11 2.99991 0.00006 0.00000 0.02535 0.02535 3.02526 D12 0.83738 -0.00006 0.00000 0.02832 0.02832 0.86570 D13 0.95992 -0.00010 0.00000 0.02008 0.02008 0.98000 D14 -1.13919 -0.00011 0.00000 0.02563 0.02563 -1.11356 D15 2.98147 -0.00024 0.00000 0.02860 0.02860 3.01006 D16 2.99868 0.00046 0.00000 0.02078 0.02078 3.01946 D17 0.89957 0.00044 0.00000 0.02633 0.02633 0.92590 D18 -1.26296 0.00032 0.00000 0.02930 0.02930 -1.23367 D19 2.90113 -0.00038 0.00000 -0.00733 -0.00733 2.89381 D20 0.80606 -0.00025 0.00000 -0.01091 -0.01091 0.79514 D21 -1.21376 -0.00102 0.00000 -0.00982 -0.00982 -1.22358 D22 1.45814 0.00003 0.00000 -0.01693 -0.01694 1.44120 D23 -2.40047 -0.00007 0.00000 -0.04347 -0.04345 -2.44393 D24 -0.60385 -0.00004 0.00000 -0.01109 -0.01111 -0.61497 D25 1.82072 -0.00014 0.00000 -0.03764 -0.03762 1.78309 D26 -2.73018 0.00014 0.00000 -0.02108 -0.02110 -2.75128 D27 -0.30561 0.00003 0.00000 -0.04762 -0.04761 -0.35322 D28 -2.78626 0.00054 0.00000 -0.01469 -0.01468 -2.80094 D29 -0.78253 0.00001 0.00000 -0.01424 -0.01424 -0.79677 D30 1.36322 -0.00048 0.00000 -0.01089 -0.01089 1.35233 D31 0.86757 0.00006 0.00000 -0.01033 -0.01034 0.85723 D32 2.97918 0.00000 0.00000 -0.01277 -0.01278 2.96640 D33 -1.21533 0.00003 0.00000 -0.01312 -0.01313 -1.22846 D34 -3.00993 -0.00004 0.00000 -0.03781 -0.03780 -3.04773 D35 -0.89832 -0.00010 0.00000 -0.04025 -0.04024 -0.93856 D36 1.19036 -0.00008 0.00000 -0.04060 -0.04059 1.14977 D37 0.91249 0.00035 0.00000 -0.00306 -0.00306 0.90943 D38 2.09535 -0.00044 0.00000 -0.73547 -0.73547 1.35988 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.772179 0.001800 NO RMS Displacement 0.108985 0.001200 NO Predicted change in Energy=-7.296070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.981429 -1.567893 0.121092 2 1 0 -1.719654 -1.933381 -0.868816 3 1 0 -1.669177 -2.307530 0.858050 4 1 0 -3.061194 -1.452402 0.183538 5 6 0 -1.302071 -0.245544 0.401414 6 1 0 -1.651155 0.180591 1.346729 7 6 0 0.241322 -0.335789 0.496669 8 1 0 0.467943 -0.928448 1.391198 9 6 0 0.850135 1.043950 0.614752 10 1 0 0.826164 1.404420 1.642250 11 1 0 -0.161087 1.766419 0.083822 12 6 0 2.116344 1.365281 -0.125115 13 1 0 2.049228 1.066843 -1.168915 14 1 0 2.322331 2.433331 -0.078713 15 1 0 2.965547 0.836327 0.314794 16 8 0 -1.638859 0.644498 -0.644974 17 8 0 -1.299136 1.933779 -0.244004 18 1 0 1.811416 -2.326436 0.135616 19 8 0 0.679647 -1.048917 -0.651788 20 8 0 1.988582 -1.558950 -0.420533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087210 0.000000 3 H 1.089803 1.767654 0.000000 4 H 1.087719 1.771587 1.767462 0.000000 5 C 1.512850 2.153289 2.143611 2.144410 0.000000 6 H 2.160663 3.063039 2.535720 2.451100 1.094108 7 C 2.568999 2.874418 2.769181 3.500213 1.548960 8 H 2.832222 3.301990 2.598730 3.766667 2.139855 9 C 3.883706 4.203485 4.199826 4.660066 2.517994 10 H 4.362469 4.891580 4.540954 5.039923 2.965036 11 H 3.799035 4.126157 4.412575 4.333749 2.334674 12 C 5.045381 5.113623 5.365289 5.902670 3.815435 13 H 4.985192 4.826580 5.414934 5.855949 3.926766 14 H 5.879801 6.002506 6.267808 6.644550 4.532458 15 H 5.503668 5.569859 5.626690 6.448033 4.403466 16 O 2.366196 2.588840 3.312773 2.665794 1.414401 17 O 3.586157 3.939816 4.397744 3.841076 2.272888 18 H 3.867979 3.692131 3.554827 4.950612 3.754271 19 O 2.819220 2.566325 3.062792 3.854149 2.383662 20 O 4.006797 3.753954 3.946435 5.086895 3.637173 6 7 8 9 10 6 H 0.000000 7 C 2.137924 0.000000 8 H 2.392179 1.096715 0.000000 9 C 2.745474 1.512705 2.153902 0.000000 10 H 2.778884 2.163960 2.373525 1.089158 0.000000 11 H 2.515967 2.179828 3.060591 1.351450 1.880001 12 C 4.214720 2.606907 3.205873 1.501313 2.188532 13 H 4.561440 2.830207 3.610516 2.149375 3.084232 14 H 4.784905 3.511366 4.111077 2.139774 2.501777 15 H 4.775858 2.971252 3.242083 2.146638 2.581052 16 O 2.045053 2.408193 3.325473 2.818077 3.447494 17 O 2.393328 2.841222 3.740160 2.479641 2.890514 18 H 4.443126 2.560904 2.309930 3.537390 4.142457 19 O 3.307325 1.421138 2.057456 2.452199 3.361984 20 O 4.404191 2.321702 2.447907 3.023733 3.793132 11 12 13 14 15 11 H 0.000000 12 C 2.321908 0.000000 13 H 2.635193 1.087699 0.000000 14 H 2.576539 1.088721 1.769298 0.000000 15 H 3.270208 1.092913 1.759026 1.766068 0.000000 16 O 1.993404 3.858929 3.748983 4.383104 4.707283 17 O 1.196091 3.464509 3.580304 3.659493 4.438939 18 H 4.543666 3.713453 3.643171 4.791905 3.371527 19 O 3.028873 2.858292 2.572861 3.892670 3.116692 20 O 3.991682 2.941891 2.731033 4.020763 2.689334 16 17 18 19 20 16 O 0.000000 17 O 1.392276 0.000000 18 H 4.619542 5.288579 0.000000 19 O 2.871093 3.602546 1.879617 0.000000 20 O 4.250163 4.799938 0.964222 1.423701 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 6 0 -2.023474 -1.506490 0.158419 2 1 0 -1.749228 -1.909604 -0.813338 3 1 0 -1.750268 -2.231597 0.924742 4 1 0 -3.100597 -1.358581 0.191000 5 6 0 -1.312749 -0.195905 0.415228 6 1 0 -1.671433 0.268901 1.338468 7 6 0 0.224701 -0.326862 0.550776 8 1 0 0.412904 -0.897834 1.468031 9 6 0 0.870413 1.038058 0.642016 10 1 0 0.832775 1.430580 1.657287 11 1 0 -0.106618 1.772170 0.065037 12 6 0 2.162474 1.300413 -0.076100 13 1 0 2.111276 0.971946 -1.111752 14 1 0 2.398268 2.363120 -0.056914 15 1 0 2.985366 0.761429 0.400140 16 8 0 -1.598829 0.670627 -0.665425 17 8 0 -1.231299 1.961517 -0.295347 18 1 0 1.744330 -2.371384 0.288314 19 8 0 0.668999 -1.087204 -0.564623 20 8 0 1.956757 -1.626744 -0.286237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9896784 1.4446055 0.9487100 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 516.3392434880 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 = 516.3274463431 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000052 -0.000084 0.006487 Ang= -0.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.813956733 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 0.000089325 0.000142043 -0.000249741 2 1 0.000134035 -0.000152782 0.000035220 3 1 -0.000020020 -0.000119093 -0.000034132 4 1 -0.000141160 0.000190815 0.000000720 5 6 0.000053837 -0.000112108 -0.000570099 6 1 -0.000129845 0.000068682 0.000092974 7 6 0.001638463 0.002909235 -0.004201159 8 1 -0.000056459 -0.000861849 0.000905418 9 6 0.000156493 -0.000164097 0.000234984 10 1 -0.000698485 0.000892293 -0.000125552 11 1 -0.000631036 -0.000869854 0.000051828 12 6 -0.000732109 0.000972478 -0.000470930 13 1 0.000117392 -0.000096360 0.000020736 14 1 0.000017072 0.000218866 0.000196631 15 1 -0.000061562 -0.000019870 -0.000154740 16 8 0.000654622 0.001726742 0.001357912 17 8 0.002234246 -0.003012632 0.000425618 18 1 0.000138601 -0.002034493 -0.002260471 19 8 -0.001146877 -0.002754558 0.001853099 20 8 -0.001616533 0.003076544 0.002891682 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201159 RMS 0.001270785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007498503 RMS 0.001634145 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19577 0.00151 0.00197 0.00288 0.00759 Eigenvalues --- 0.01079 0.01168 0.02407 0.02989 0.03792 Eigenvalues --- 0.04377 0.04398 0.04605 0.05416 0.05582 Eigenvalues --- 0.05709 0.06282 0.06348 0.07452 0.09928 Eigenvalues --- 0.11341 0.11993 0.12301 0.14032 0.14438 Eigenvalues --- 0.14949 0.15040 0.16606 0.17573 0.18530 Eigenvalues --- 0.18829 0.22910 0.24464 0.25143 0.26275 Eigenvalues --- 0.27040 0.28338 0.29748 0.30764 0.31488 Eigenvalues --- 0.32121 0.32968 0.33107 0.33182 0.33223 Eigenvalues --- 0.33557 0.33712 0.34053 0.34137 0.40798 Eigenvalues --- 0.48521 0.48834 0.66143 1.35407 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94094 -0.14839 -0.10977 -0.08640 -0.07471 D21 D27 A8 D31 A9 1 0.06600 -0.06339 0.05773 0.05444 0.05443 RFO step: Lambda0=3.386520921D-05 Lambda=-2.92337317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03416339 RMS(Int)= 0.03214670 Iteration 2 RMS(Cart)= 0.03407006 RMS(Int)= 0.01124104 Iteration 3 RMS(Cart)= 0.01725241 RMS(Int)= 0.00090961 Iteration 4 RMS(Cart)= 0.00091432 RMS(Int)= 0.00001724 Iteration 5 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001720 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 0.00005 0.00000 0.00022 0.00022 2.05475 R2 2.05943 0.00005 0.00000 -0.00007 -0.00007 2.05936 R3 2.05549 0.00016 0.00000 0.00052 0.00052 2.05601 R4 2.85887 -0.00003 0.00000 -0.00043 -0.00043 2.85844 R5 2.06756 0.00015 0.00000 0.00043 0.00043 2.06800 R6 2.92711 -0.00243 0.00000 -0.00023 -0.00023 2.92688 R7 2.67283 -0.00325 0.00000 -0.00124 -0.00124 2.67159 R8 2.07249 0.00119 0.00000 0.00091 0.00091 2.07340 R9 2.85860 0.00114 0.00000 0.00125 0.00125 2.85985 R10 2.68556 -0.00196 0.00000 -0.00841 -0.00841 2.67715 R11 2.05821 0.00019 0.00000 0.00005 0.00005 2.05826 R12 2.83707 -0.00012 0.00000 -0.00041 -0.00041 2.83666 R13 2.26029 -0.00047 0.00000 -0.00568 -0.00568 2.25460 R14 2.05545 0.00000 0.00000 0.00038 0.00038 2.05583 R15 2.05739 0.00023 0.00000 0.00038 0.00038 2.05777 R16 2.06531 -0.00010 0.00000 0.00026 0.00026 2.06557 R17 2.63102 -0.00307 0.00000 -0.00780 -0.00780 2.62322 R18 1.82212 0.00029 0.00000 -0.00242 -0.00242 1.81970 R19 2.69040 -0.00163 0.00000 0.00375 0.00375 2.69415 A1 1.89501 -0.00015 0.00000 -0.00101 -0.00101 1.89400 A2 1.90390 0.00010 0.00000 -0.00001 -0.00001 1.90389 A3 1.93310 0.00009 0.00000 0.00087 0.00087 1.93397 A4 1.89406 0.00005 0.00000 0.00129 0.00129 1.89535 A5 1.91693 0.00017 0.00000 0.00086 0.00086 1.91779 A6 1.92019 -0.00026 0.00000 -0.00197 -0.00197 1.91822 A7 1.93613 -0.00081 0.00000 -0.00031 -0.00031 1.93582 A8 1.99096 0.00314 0.00000 0.00160 0.00160 1.99257 A9 1.88181 0.00208 0.00000 -0.00067 -0.00067 1.88113 A10 1.86238 -0.00042 0.00000 0.00077 0.00077 1.86315 A11 1.89456 0.00043 0.00000 -0.00195 -0.00195 1.89261 A12 1.89591 -0.00464 0.00000 0.00040 0.00040 1.89631 A13 1.86245 0.00095 0.00000 0.00000 0.00000 1.86245 A14 1.93123 -0.00405 0.00000 0.00071 0.00071 1.93194 A15 1.86175 0.00060 0.00000 0.00055 0.00054 1.86229 A16 1.92416 0.00131 0.00000 0.00264 0.00264 1.92681 A17 1.90100 -0.00099 0.00000 -0.00664 -0.00664 1.89436 A18 1.97865 0.00211 0.00000 0.00243 0.00243 1.98108 A19 1.94621 -0.00045 0.00000 0.00500 0.00490 1.95111 A20 2.09000 0.00186 0.00000 0.00523 0.00515 2.09515 A21 1.99614 -0.00047 0.00000 0.00528 0.00519 2.00133 A22 1.94138 0.00013 0.00000 -0.00065 -0.00065 1.94072 A23 1.92681 -0.00018 0.00000 -0.00039 -0.00039 1.92642 A24 1.93198 0.00006 0.00000 0.00145 0.00145 1.93343 A25 1.89836 0.00012 0.00000 0.00185 0.00185 1.90021 A26 1.87697 -0.00015 0.00000 -0.00209 -0.00209 1.87489 A27 1.88665 0.00002 0.00000 -0.00019 -0.00019 1.88647 A28 1.88763 -0.00750 0.00000 -0.00185 -0.00185 1.88578 A29 1.75334 -0.00198 0.00000 0.00029 0.00029 1.75362 A30 1.90929 -0.00142 0.00000 -0.02080 -0.02080 1.88850 A31 1.78228 0.00080 0.00000 -0.01563 -0.01563 1.76665 D1 3.02868 0.00015 0.00000 0.00312 0.00312 3.03181 D2 -1.15085 0.00121 0.00000 0.00504 0.00504 -1.14582 D3 0.95639 -0.00119 0.00000 0.00609 0.00609 0.96248 D4 -1.16142 0.00012 0.00000 0.00297 0.00298 -1.15845 D5 0.94223 0.00119 0.00000 0.00489 0.00489 0.94711 D6 3.04947 -0.00121 0.00000 0.00594 0.00594 3.05541 D7 0.92239 0.00013 0.00000 0.00388 0.00388 0.92626 D8 3.02604 0.00120 0.00000 0.00579 0.00579 3.03183 D9 -1.14990 -0.00120 0.00000 0.00684 0.00684 -1.14306 D10 -1.16436 -0.00006 0.00000 -0.00952 -0.00952 -1.17387 D11 3.02526 0.00007 0.00000 -0.01311 -0.01311 3.01215 D12 0.86570 -0.00045 0.00000 -0.01689 -0.01689 0.84881 D13 0.98000 0.00063 0.00000 -0.00831 -0.00831 0.97169 D14 -1.11356 0.00075 0.00000 -0.01190 -0.01190 -1.12546 D15 3.01006 0.00024 0.00000 -0.01568 -0.01568 2.99438 D16 3.01946 -0.00144 0.00000 -0.00999 -0.00999 3.00947 D17 0.92590 -0.00132 0.00000 -0.01358 -0.01358 0.91232 D18 -1.23367 -0.00183 0.00000 -0.01736 -0.01736 -1.25103 D19 2.89381 0.00120 0.00000 0.00525 0.00526 2.89906 D20 0.79514 0.00073 0.00000 0.00712 0.00712 0.80226 D21 -1.22358 0.00348 0.00000 0.00704 0.00704 -1.21655 D22 1.44120 -0.00029 0.00000 0.00170 0.00169 1.44289 D23 -2.44393 0.00059 0.00000 0.02316 0.02317 -2.42076 D24 -0.61497 0.00023 0.00000 -0.00038 -0.00039 -0.61536 D25 1.78309 0.00110 0.00000 0.02108 0.02109 1.80418 D26 -2.75128 -0.00096 0.00000 0.00456 0.00456 -2.74672 D27 -0.35322 -0.00009 0.00000 0.02602 0.02603 -0.32718 D28 -2.80094 -0.00105 0.00000 0.01193 0.01193 -2.78901 D29 -0.79677 -0.00012 0.00000 0.00897 0.00898 -0.78780 D30 1.35233 0.00229 0.00000 0.00915 0.00914 1.36148 D31 0.85723 -0.00049 0.00000 -0.00155 -0.00156 0.85567 D32 2.96640 -0.00037 0.00000 0.00009 0.00008 2.96648 D33 -1.22846 -0.00043 0.00000 0.00054 0.00053 -1.22792 D34 -3.04773 0.00045 0.00000 0.02037 0.02039 -3.02734 D35 -0.93856 0.00057 0.00000 0.02202 0.02203 -0.91653 D36 1.14977 0.00052 0.00000 0.02247 0.02248 1.17225 D37 0.90943 -0.00093 0.00000 0.00204 0.00204 0.91147 D38 1.35988 0.00534 0.00000 0.49435 0.49435 1.85423 Item Value Threshold Converged? Maximum Force 0.007499 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.517545 0.001800 NO RMS Displacement 0.075660 0.001200 NO Predicted change in Energy=-1.811043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973774 -1.564815 0.128561 2 1 0 -1.691129 -1.943941 -0.850546 3 1 0 -1.677501 -2.295085 0.881234 4 1 0 -3.054731 -1.447060 0.165976 5 6 0 -1.301335 -0.238561 0.405863 6 1 0 -1.668829 0.198070 1.339606 7 6 0 0.240315 -0.322767 0.528823 8 1 0 0.453297 -0.896579 1.439437 9 6 0 0.845559 1.061052 0.623718 10 1 0 0.807990 1.449932 1.640419 11 1 0 -0.154902 1.762063 0.076707 12 6 0 2.107001 1.382479 -0.123770 13 1 0 2.038808 1.069314 -1.163389 14 1 0 2.305160 2.452705 -0.090534 15 1 0 2.962294 0.865113 0.318461 16 8 0 -1.623014 0.638756 -0.655039 17 8 0 -1.286116 1.927532 -0.264509 18 1 0 1.809643 -2.498098 -0.138257 19 8 0 0.697932 -1.064289 -0.588196 20 8 0 1.998230 -1.565670 -0.287497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087325 0.000000 3 H 1.089766 1.767074 0.000000 4 H 1.087995 1.771897 1.768475 0.000000 5 C 1.512620 2.153793 2.144007 2.142991 0.000000 6 H 2.160414 3.063573 2.534956 2.450426 1.094338 7 C 2.570035 2.874254 2.773490 3.500431 1.548836 8 H 2.838241 3.307499 2.609158 3.772399 2.140092 9 C 3.884456 4.199789 4.206638 4.659658 2.519049 10 H 4.371799 4.895802 4.558418 5.048481 2.970588 11 H 3.791979 4.117555 4.407496 4.326135 2.329195 12 C 5.040132 5.100888 5.371867 5.893532 3.811172 13 H 4.970773 4.805206 5.413928 5.834680 3.915309 14 H 5.873478 5.989861 6.272752 6.633430 4.527265 15 H 5.505032 5.559829 5.641919 6.447789 4.405027 16 O 2.364908 2.590982 3.312179 2.659795 1.413746 17 O 3.581042 3.936468 4.392767 3.834213 2.267508 18 H 3.905951 3.615224 3.638784 4.985917 3.883266 19 O 2.811100 2.559341 3.052337 3.846787 2.380556 20 O 3.993736 3.751197 3.925427 5.074655 3.623410 6 7 8 9 10 6 H 0.000000 7 C 2.138568 0.000000 8 H 2.389904 1.097196 0.000000 9 C 2.753068 1.513368 2.156754 0.000000 10 H 2.791466 2.168032 2.381662 1.089183 0.000000 11 H 2.516538 2.169591 3.048822 1.338491 1.862735 12 C 4.219145 2.611180 3.220630 1.501096 2.191881 13 H 4.557480 2.834793 3.626745 2.148874 3.085631 14 H 4.787616 3.514318 4.121639 2.139459 2.498653 15 H 4.789048 2.977328 3.264232 2.147590 2.594342 16 O 2.043260 2.407914 3.324929 2.812011 3.440482 17 O 2.389705 2.832527 3.728885 2.466530 2.870911 18 H 4.642539 2.764028 2.625578 3.765317 4.444540 19 O 3.303261 1.416686 2.049212 2.451042 3.361569 20 O 4.382416 2.302489 2.411805 3.009757 3.771921 11 12 13 14 15 11 H 0.000000 12 C 2.302277 0.000000 13 H 2.613446 1.087901 0.000000 14 H 2.560637 1.088924 1.770799 0.000000 15 H 3.252672 1.093052 1.757954 1.766225 0.000000 16 O 1.988121 3.840362 3.721927 4.363442 4.692972 17 O 1.193085 3.439495 3.549596 3.633639 4.417869 18 H 4.696235 3.891980 3.718850 4.975767 3.584464 19 O 3.026167 2.861440 2.584774 3.898730 3.109977 20 O 3.980255 2.954695 2.777045 4.034890 2.684271 16 17 18 19 20 16 O 0.000000 17 O 1.388149 0.000000 18 H 4.678681 5.402394 0.000000 19 O 2.879518 3.604471 1.869266 0.000000 20 O 4.255349 4.794780 0.962943 1.425685 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 6 0 -2.014906 -1.512019 0.145658 2 1 0 -1.731795 -1.911428 -0.825216 3 1 0 -1.746112 -2.239709 0.911039 4 1 0 -3.092726 -1.365499 0.169494 5 6 0 -1.310796 -0.200261 0.413126 6 1 0 -1.676716 0.258248 1.336947 7 6 0 0.226684 -0.323180 0.554336 8 1 0 0.414637 -0.890193 1.474667 9 6 0 0.867112 1.045450 0.637924 10 1 0 0.828830 1.448689 1.648989 11 1 0 -0.108575 1.765081 0.070714 12 6 0 2.144576 1.323735 -0.099593 13 1 0 2.079381 0.998643 -1.135737 14 1 0 2.370488 2.388749 -0.078102 15 1 0 2.981122 0.790076 0.358842 16 8 0 -1.597785 0.670973 -0.662638 17 8 0 -1.231288 1.955568 -0.285209 18 1 0 1.745273 -2.547569 -0.066816 19 8 0 0.676638 -1.091249 -0.547758 20 8 0 1.959957 -1.622472 -0.226086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9838875 1.4551223 0.9482045 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 516.6430378002 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 = 516.6313290579 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000085 0.000072 -0.001710 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.815602467 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000021621 0.000025686 -0.000056663 2 1 -0.000002797 -0.000001711 -0.000026050 3 1 -0.000038197 0.000003954 0.000050076 4 1 0.000002920 -0.000018678 -0.000033468 5 6 0.000098835 0.000078476 0.000009063 6 1 -0.000025298 -0.000070357 0.000028831 7 6 -0.000077992 0.000375327 0.000440004 8 1 0.000020188 0.000175233 -0.000142574 9 6 0.000086799 -0.000216379 0.000050532 10 1 -0.000026130 0.000053170 -0.000044463 11 1 -0.000043164 0.000060189 -0.000018619 12 6 -0.000088592 -0.000032215 -0.000054813 13 1 -0.000016834 0.000038899 -0.000046629 14 1 0.000042919 -0.000028999 0.000016521 15 1 0.000007377 -0.000010635 0.000016745 16 8 -0.000092925 0.000077175 0.000010868 17 8 0.000002819 -0.000027605 -0.000023454 18 1 -0.000084601 0.000060363 -0.000598609 19 8 0.000660350 -0.000950481 -0.000017714 20 8 -0.000447297 0.000408586 0.000440414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950481 RMS 0.000215961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992028 RMS 0.000159044 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19548 0.00151 0.00199 0.00289 0.00841 Eigenvalues --- 0.01080 0.01169 0.02406 0.02988 0.03792 Eigenvalues --- 0.04378 0.04400 0.04611 0.05415 0.05582 Eigenvalues --- 0.05710 0.06285 0.06349 0.07453 0.09931 Eigenvalues --- 0.11341 0.11993 0.12302 0.14032 0.14440 Eigenvalues --- 0.14949 0.15041 0.16610 0.17589 0.18531 Eigenvalues --- 0.18830 0.22926 0.24463 0.25148 0.26298 Eigenvalues --- 0.27063 0.28358 0.29819 0.30770 0.31490 Eigenvalues --- 0.32121 0.32972 0.33108 0.33184 0.33224 Eigenvalues --- 0.33556 0.33708 0.34056 0.34136 0.40817 Eigenvalues --- 0.48526 0.48832 0.66143 1.35429 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94107 -0.14771 -0.10964 -0.08613 -0.07468 D21 D27 A8 D31 A9 1 0.06593 -0.06351 0.05773 0.05465 0.05435 RFO step: Lambda0=1.455251937D-07 Lambda=-1.26006254D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01813624 RMS(Int)= 0.00119106 Iteration 2 RMS(Cart)= 0.00119686 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05475 0.00002 0.00000 0.00005 0.00005 2.05480 R2 2.05936 0.00002 0.00000 0.00003 0.00003 2.05939 R3 2.05601 -0.00001 0.00000 0.00001 0.00001 2.05602 R4 2.85844 0.00001 0.00000 0.00009 0.00009 2.85853 R5 2.06800 0.00001 0.00000 -0.00002 -0.00002 2.06798 R6 2.92688 0.00009 0.00000 -0.00046 -0.00046 2.92642 R7 2.67159 0.00012 0.00000 0.00046 0.00046 2.67205 R8 2.07340 -0.00021 0.00000 -0.00177 -0.00177 2.07162 R9 2.85985 -0.00018 0.00000 -0.00002 -0.00002 2.85983 R10 2.67715 0.00043 0.00000 0.00218 0.00218 2.67933 R11 2.05826 -0.00002 0.00000 -0.00016 -0.00016 2.05810 R12 2.83666 -0.00002 0.00000 0.00013 0.00013 2.83679 R13 2.25460 -0.00006 0.00000 0.00182 0.00182 2.25643 R14 2.05583 0.00004 0.00000 0.00015 0.00015 2.05598 R15 2.05777 -0.00002 0.00000 -0.00012 -0.00012 2.05764 R16 2.06557 0.00002 0.00000 0.00002 0.00002 2.06559 R17 2.62322 0.00001 0.00000 -0.00012 -0.00012 2.62310 R18 1.81970 -0.00013 0.00000 -0.00110 -0.00110 1.81860 R19 2.69415 -0.00068 0.00000 -0.00087 -0.00087 2.69328 A1 1.89400 0.00002 0.00000 0.00063 0.00063 1.89463 A2 1.90389 -0.00002 0.00000 -0.00047 -0.00047 1.90342 A3 1.93397 0.00000 0.00000 0.00025 0.00025 1.93421 A4 1.89535 -0.00002 0.00000 -0.00014 -0.00014 1.89521 A5 1.91779 -0.00001 0.00000 -0.00022 -0.00022 1.91757 A6 1.91822 0.00003 0.00000 -0.00005 -0.00005 1.91817 A7 1.93582 0.00002 0.00000 -0.00068 -0.00068 1.93514 A8 1.99257 -0.00010 0.00000 -0.00009 -0.00009 1.99247 A9 1.88113 -0.00010 0.00000 -0.00072 -0.00072 1.88041 A10 1.86315 0.00003 0.00000 0.00023 0.00023 1.86338 A11 1.89261 -0.00002 0.00000 0.00017 0.00017 1.89278 A12 1.89631 0.00018 0.00000 0.00116 0.00116 1.89747 A13 1.86245 0.00000 0.00000 0.00267 0.00267 1.86512 A14 1.93194 0.00012 0.00000 0.00070 0.00070 1.93264 A15 1.86229 0.00007 0.00000 0.00111 0.00111 1.86340 A16 1.92681 -0.00002 0.00000 0.00002 0.00002 1.92683 A17 1.89436 0.00003 0.00000 -0.00157 -0.00157 1.89279 A18 1.98108 -0.00019 0.00000 -0.00261 -0.00262 1.97846 A19 1.95111 0.00008 0.00000 0.00089 0.00089 1.95200 A20 2.09515 -0.00017 0.00000 -0.00175 -0.00175 2.09340 A21 2.00133 0.00008 0.00000 0.00014 0.00014 2.00147 A22 1.94072 0.00001 0.00000 -0.00003 -0.00003 1.94070 A23 1.92642 0.00004 0.00000 0.00035 0.00035 1.92677 A24 1.93343 -0.00002 0.00000 -0.00001 -0.00001 1.93342 A25 1.90021 -0.00002 0.00000 -0.00014 -0.00014 1.90008 A26 1.87489 0.00002 0.00000 0.00032 0.00032 1.87521 A27 1.88647 -0.00002 0.00000 -0.00052 -0.00052 1.88595 A28 1.88578 0.00024 0.00000 0.00029 0.00029 1.88607 A29 1.75362 0.00011 0.00000 -0.00015 -0.00015 1.75347 A30 1.88850 0.00006 0.00000 -0.00328 -0.00328 1.88522 A31 1.76665 -0.00037 0.00000 -0.00637 -0.00637 1.76028 D1 3.03181 -0.00001 0.00000 0.00581 0.00581 3.03761 D2 -1.14582 -0.00003 0.00000 0.00553 0.00553 -1.14029 D3 0.96248 0.00006 0.00000 0.00643 0.00643 0.96891 D4 -1.15845 0.00001 0.00000 0.00661 0.00661 -1.15184 D5 0.94711 -0.00001 0.00000 0.00633 0.00633 0.95344 D6 3.05541 0.00008 0.00000 0.00723 0.00723 3.06264 D7 0.92626 0.00000 0.00000 0.00627 0.00627 0.93253 D8 3.03183 -0.00002 0.00000 0.00599 0.00599 3.03782 D9 -1.14306 0.00007 0.00000 0.00689 0.00689 -1.13617 D10 -1.17387 -0.00005 0.00000 -0.00403 -0.00403 -1.17791 D11 3.01215 -0.00010 0.00000 -0.00609 -0.00609 3.00606 D12 0.84881 0.00002 0.00000 -0.00403 -0.00403 0.84478 D13 0.97169 -0.00007 0.00000 -0.00479 -0.00479 0.96690 D14 -1.12546 -0.00011 0.00000 -0.00685 -0.00685 -1.13232 D15 2.99438 0.00000 0.00000 -0.00479 -0.00479 2.98959 D16 3.00947 0.00001 0.00000 -0.00388 -0.00388 3.00559 D17 0.91232 -0.00003 0.00000 -0.00594 -0.00594 0.90637 D18 -1.25103 0.00008 0.00000 -0.00388 -0.00388 -1.25491 D19 2.89906 -0.00004 0.00000 0.00052 0.00052 2.89958 D20 0.80226 0.00001 0.00000 0.00164 0.00164 0.80391 D21 -1.21655 -0.00011 0.00000 0.00067 0.00067 -1.21588 D22 1.44289 0.00002 0.00000 0.00834 0.00834 1.45124 D23 -2.42076 0.00004 0.00000 0.00754 0.00754 -2.41322 D24 -0.61536 -0.00005 0.00000 0.00459 0.00459 -0.61076 D25 1.80418 -0.00002 0.00000 0.00379 0.00379 1.80797 D26 -2.74672 0.00006 0.00000 0.00848 0.00848 -2.73824 D27 -0.32718 0.00009 0.00000 0.00768 0.00768 -0.31950 D28 -2.78901 0.00001 0.00000 0.00446 0.00446 -2.78455 D29 -0.78780 0.00006 0.00000 0.00736 0.00736 -0.78044 D30 1.36148 -0.00007 0.00000 0.00444 0.00444 1.36592 D31 0.85567 0.00002 0.00000 0.00859 0.00859 0.86426 D32 2.96648 0.00003 0.00000 0.00864 0.00864 2.97512 D33 -1.22792 0.00001 0.00000 0.00822 0.00822 -1.21971 D34 -3.02734 0.00004 0.00000 0.00803 0.00803 -3.01932 D35 -0.91653 0.00005 0.00000 0.00807 0.00807 -0.90846 D36 1.17225 0.00003 0.00000 0.00765 0.00765 1.17990 D37 0.91147 0.00004 0.00000 0.00097 0.00097 0.91243 D38 1.85423 0.00099 0.00000 0.11560 0.11560 1.96983 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.129290 0.001800 NO RMS Displacement 0.018135 0.001200 NO Predicted change in Energy=-6.386503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972144 -1.564289 0.129204 2 1 0 -1.679248 -1.948159 -0.845061 3 1 0 -1.684468 -2.290703 0.888931 4 1 0 -3.053427 -1.446191 0.154091 5 6 0 -1.302584 -0.236744 0.407556 6 1 0 -1.676166 0.200817 1.338432 7 6 0 0.238158 -0.319311 0.539615 8 1 0 0.449047 -0.886601 1.453665 9 6 0 0.843351 1.065045 0.626525 10 1 0 0.808357 1.459592 1.641044 11 1 0 -0.155792 1.764698 0.077246 12 6 0 2.103788 1.380338 -0.125397 13 1 0 2.029906 1.068711 -1.165170 14 1 0 2.308333 2.449285 -0.091881 15 1 0 2.957924 0.858024 0.313265 16 8 0 -1.620514 0.637755 -0.657119 17 8 0 -1.286931 1.927939 -0.268634 18 1 0 1.823063 -2.513523 -0.206674 19 8 0 0.704255 -1.067884 -0.570641 20 8 0 1.999988 -1.568647 -0.251928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087353 0.000000 3 H 1.089780 1.767510 0.000000 4 H 1.087998 1.771623 1.768400 0.000000 5 C 1.512669 2.154035 2.143900 2.143002 0.000000 6 H 2.159962 3.063617 2.531757 2.451968 1.094328 7 C 2.569795 2.871745 2.775770 3.500431 1.548594 8 H 2.841765 3.307671 2.615782 3.777481 2.141231 9 C 3.884294 4.196244 4.209486 4.659869 2.519452 10 H 4.377294 4.897107 4.565585 5.056479 2.975755 11 H 3.792623 4.117872 4.409304 4.325737 2.330237 12 C 5.034767 5.090006 5.371805 5.887635 3.808197 13 H 4.962308 4.791846 5.413092 5.822839 3.909369 14 H 5.871980 5.983778 6.274707 6.632022 4.528014 15 H 5.496095 5.542540 5.638944 6.439805 4.399925 16 O 2.364518 2.593400 3.312133 2.655961 1.413987 17 O 3.580985 3.938315 4.392600 3.831966 2.267892 18 H 3.926507 3.604629 3.681409 5.004948 3.915440 19 O 2.810571 2.555636 3.054772 3.845585 2.382239 20 O 3.990378 3.746013 3.924047 5.071179 3.621584 6 7 8 9 10 6 H 0.000000 7 C 2.138522 0.000000 8 H 2.390039 1.096256 0.000000 9 C 2.757112 1.513358 2.156051 0.000000 10 H 2.801596 2.168586 2.380931 1.089101 0.000000 11 H 2.519493 2.170731 3.047908 1.337725 1.862294 12 C 4.221625 2.609909 3.220344 1.501166 2.191971 13 H 4.555900 2.836064 3.630517 2.148976 3.085418 14 H 4.793499 3.514191 4.119926 2.139720 2.496487 15 H 4.791417 2.972286 3.261701 2.147652 2.597214 16 O 2.043584 2.408902 3.325982 2.810863 3.443310 17 O 2.391049 2.833601 3.728481 2.466576 2.873404 18 H 4.690372 2.807746 2.700281 3.802657 4.497702 19 O 3.304627 1.417842 2.048367 2.449885 3.360137 20 O 4.378853 2.300310 2.404091 3.007627 3.764778 11 12 13 14 15 11 H 0.000000 12 C 2.300978 0.000000 13 H 2.608692 1.087979 0.000000 14 H 2.563041 1.088858 1.770723 0.000000 15 H 3.251614 1.093062 1.758231 1.765849 0.000000 16 O 1.988644 3.834656 3.710715 4.363139 4.685324 17 O 1.194050 3.437638 3.541674 3.637164 4.416120 18 H 4.722250 3.904813 3.714013 4.987798 3.595216 19 O 3.030340 2.854947 2.583767 3.895223 3.093451 20 O 3.983332 2.953522 2.791158 4.032923 2.669423 16 17 18 19 20 16 O 0.000000 17 O 1.388084 0.000000 18 H 4.689528 5.422406 0.000000 19 O 2.884655 3.609846 1.863887 0.000000 20 O 4.259158 4.798982 0.962362 1.425225 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 6 0 -2.003986 -1.524225 0.140723 2 1 0 -1.711604 -1.922467 -0.827911 3 1 0 -1.736802 -2.249600 0.908880 4 1 0 -3.082812 -1.384111 0.156268 5 6 0 -1.309791 -0.208073 0.412760 6 1 0 -1.681426 0.245096 1.336924 7 6 0 0.227926 -0.320560 0.557382 8 1 0 0.420403 -0.883944 1.477886 9 6 0 0.860358 1.052008 0.637003 10 1 0 0.825733 1.456072 1.647782 11 1 0 -0.120252 1.766837 0.074036 12 6 0 2.132541 1.335182 -0.107886 13 1 0 2.060186 1.015993 -1.145471 14 1 0 2.358434 2.400036 -0.082018 15 1 0 2.972602 0.799605 0.341826 16 8 0 -1.601931 0.663285 -0.661833 17 8 0 -1.245219 1.949834 -0.281935 18 1 0 1.773638 -2.552782 -0.157733 19 8 0 0.687105 -1.088106 -0.542756 20 8 0 1.969998 -1.612104 -0.209772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9844309 1.4555751 0.9478693 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 516.6339297307 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 = 516.6222453256 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.58D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000021 0.000028 -0.003093 Ang= 0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.815676636 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000010867 -0.000008107 0.000003089 2 1 0.000012770 -0.000005892 0.000014263 3 1 0.000013160 0.000000095 -0.000021501 4 1 -0.000006973 0.000016681 0.000000204 5 6 -0.000036306 -0.000054051 -0.000038717 6 1 0.000009697 0.000008280 -0.000001260 7 6 0.000182001 0.000027305 -0.000457659 8 1 -0.000014292 -0.000081619 0.000102985 9 6 -0.000003695 0.000072894 0.000009615 10 1 -0.000013127 0.000023833 0.000010018 11 1 0.000110345 -0.000087482 0.000031938 12 6 0.000008634 0.000060918 -0.000019810 13 1 0.000004337 -0.000009109 0.000024827 14 1 -0.000009649 0.000018587 0.000015369 15 1 -0.000000084 -0.000023747 -0.000021119 16 8 0.000058952 0.000090763 0.000065507 17 8 -0.000073304 -0.000086663 -0.000022198 18 1 0.000124740 -0.000092618 -0.000099686 19 8 -0.000640447 0.000251745 0.000159673 20 8 0.000284108 -0.000121816 0.000244463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640447 RMS 0.000130369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480288 RMS 0.000097912 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19494 0.00150 0.00197 0.00285 0.00634 Eigenvalues --- 0.01078 0.01170 0.02401 0.02985 0.03792 Eigenvalues --- 0.04378 0.04401 0.04613 0.05415 0.05582 Eigenvalues --- 0.05709 0.06280 0.06346 0.07452 0.09931 Eigenvalues --- 0.11341 0.11993 0.12302 0.14032 0.14438 Eigenvalues --- 0.14948 0.15040 0.16603 0.17615 0.18528 Eigenvalues --- 0.18828 0.22945 0.24461 0.25143 0.26325 Eigenvalues --- 0.27016 0.28344 0.29761 0.30779 0.31490 Eigenvalues --- 0.32122 0.32976 0.33109 0.33185 0.33227 Eigenvalues --- 0.33555 0.33700 0.34063 0.34135 0.40840 Eigenvalues --- 0.48530 0.48823 0.66145 1.35425 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94139 -0.14651 -0.10931 -0.08579 -0.07454 D21 D27 A8 D31 D22 1 0.06593 -0.06282 0.05771 0.05533 0.05484 RFO step: Lambda0=3.142381222D-07 Lambda=-1.16555586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00551637 RMS(Int)= 0.00011672 Iteration 2 RMS(Cart)= 0.00011776 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 -0.00001 0.00000 -0.00001 -0.00001 2.05479 R2 2.05939 -0.00001 0.00000 -0.00006 -0.00006 2.05933 R3 2.05602 0.00001 0.00000 0.00002 0.00002 2.05603 R4 2.85853 -0.00001 0.00000 -0.00006 -0.00006 2.85847 R5 2.06798 0.00000 0.00000 -0.00002 -0.00002 2.06796 R6 2.92642 -0.00009 0.00000 0.00032 0.00032 2.92674 R7 2.67205 -0.00013 0.00000 -0.00014 -0.00014 2.67191 R8 2.07162 0.00013 0.00000 0.00031 0.00031 2.07193 R9 2.85983 0.00013 0.00000 0.00039 0.00039 2.86023 R10 2.67933 -0.00034 0.00000 -0.00191 -0.00191 2.67743 R11 2.05810 0.00002 0.00000 -0.00001 -0.00001 2.05809 R12 2.83679 0.00001 0.00000 0.00000 0.00000 2.83679 R13 2.25643 0.00013 0.00000 -0.00092 -0.00092 2.25551 R14 2.05598 -0.00002 0.00000 -0.00001 -0.00001 2.05598 R15 2.05764 0.00002 0.00000 0.00002 0.00002 2.05766 R16 2.06559 0.00000 0.00000 0.00002 0.00002 2.06561 R17 2.62310 -0.00015 0.00000 -0.00023 -0.00023 2.62287 R18 1.81860 0.00006 0.00000 -0.00006 -0.00006 1.81854 R19 2.69328 0.00048 0.00000 0.00296 0.00296 2.69625 A1 1.89463 -0.00001 0.00000 -0.00028 -0.00028 1.89436 A2 1.90342 0.00001 0.00000 0.00008 0.00008 1.90350 A3 1.93421 0.00000 0.00000 -0.00001 -0.00001 1.93420 A4 1.89521 0.00001 0.00000 0.00032 0.00032 1.89553 A5 1.91757 0.00000 0.00000 -0.00002 -0.00002 1.91755 A6 1.91817 -0.00002 0.00000 -0.00008 -0.00008 1.91809 A7 1.93514 -0.00003 0.00000 0.00005 0.00005 1.93518 A8 1.99247 0.00012 0.00000 -0.00001 -0.00001 1.99246 A9 1.88041 0.00009 0.00000 0.00018 0.00018 1.88059 A10 1.86338 -0.00003 0.00000 -0.00026 -0.00026 1.86312 A11 1.89278 0.00002 0.00000 -0.00016 -0.00016 1.89262 A12 1.89747 -0.00019 0.00000 0.00020 0.00020 1.89766 A13 1.86512 0.00002 0.00000 -0.00064 -0.00064 1.86448 A14 1.93264 -0.00012 0.00000 0.00012 0.00012 1.93276 A15 1.86340 -0.00002 0.00000 -0.00010 -0.00010 1.86330 A16 1.92683 0.00004 0.00000 -0.00012 -0.00013 1.92670 A17 1.89279 -0.00004 0.00000 -0.00004 -0.00004 1.89275 A18 1.97846 0.00012 0.00000 0.00070 0.00070 1.97916 A19 1.95200 -0.00003 0.00000 0.00034 0.00034 1.95233 A20 2.09340 0.00009 0.00000 0.00030 0.00030 2.09370 A21 2.00147 -0.00003 0.00000 0.00039 0.00039 2.00186 A22 1.94070 -0.00001 0.00000 -0.00021 -0.00021 1.94049 A23 1.92677 -0.00002 0.00000 -0.00006 -0.00006 1.92671 A24 1.93342 0.00001 0.00000 0.00015 0.00015 1.93357 A25 1.90008 0.00002 0.00000 0.00023 0.00023 1.90030 A26 1.87521 -0.00002 0.00000 -0.00037 -0.00037 1.87484 A27 1.88595 0.00002 0.00000 0.00026 0.00026 1.88621 A28 1.88607 -0.00031 0.00000 -0.00013 -0.00013 1.88594 A29 1.75347 -0.00016 0.00000 -0.00030 -0.00030 1.75317 A30 1.88522 -0.00008 0.00000 -0.00177 -0.00177 1.88344 A31 1.76028 0.00021 0.00000 -0.00107 -0.00107 1.75921 D1 3.03761 0.00002 0.00000 -0.00084 -0.00084 3.03677 D2 -1.14029 0.00005 0.00000 -0.00116 -0.00116 -1.14144 D3 0.96891 -0.00005 0.00000 -0.00078 -0.00078 0.96812 D4 -1.15184 0.00000 0.00000 -0.00121 -0.00121 -1.15305 D5 0.95344 0.00003 0.00000 -0.00152 -0.00152 0.95192 D6 3.06264 -0.00006 0.00000 -0.00115 -0.00115 3.06149 D7 0.93253 0.00001 0.00000 -0.00088 -0.00088 0.93166 D8 3.03782 0.00004 0.00000 -0.00119 -0.00119 3.03663 D9 -1.13617 -0.00005 0.00000 -0.00082 -0.00082 -1.13699 D10 -1.17791 0.00001 0.00000 -0.00131 -0.00131 -1.17921 D11 3.00606 0.00003 0.00000 -0.00083 -0.00083 3.00523 D12 0.84478 -0.00003 0.00000 -0.00170 -0.00170 0.84308 D13 0.96690 0.00004 0.00000 -0.00144 -0.00144 0.96546 D14 -1.13232 0.00005 0.00000 -0.00097 -0.00097 -1.13329 D15 2.98959 -0.00001 0.00000 -0.00184 -0.00184 2.98775 D16 3.00559 -0.00005 0.00000 -0.00167 -0.00167 3.00392 D17 0.90637 -0.00004 0.00000 -0.00120 -0.00120 0.90518 D18 -1.25491 -0.00009 0.00000 -0.00207 -0.00207 -1.25697 D19 2.89958 0.00006 0.00000 -0.00030 -0.00030 2.89929 D20 0.80391 0.00003 0.00000 -0.00036 -0.00036 0.80354 D21 -1.21588 0.00015 0.00000 -0.00007 -0.00007 -1.21595 D22 1.45124 0.00000 0.00000 0.00157 0.00157 1.45280 D23 -2.41322 0.00002 0.00000 0.00307 0.00307 -2.41015 D24 -0.61076 0.00003 0.00000 0.00236 0.00236 -0.60840 D25 1.80797 0.00005 0.00000 0.00386 0.00386 1.81183 D26 -2.73824 -0.00004 0.00000 0.00201 0.00201 -2.73623 D27 -0.31950 -0.00001 0.00000 0.00351 0.00351 -0.31600 D28 -2.78455 -0.00002 0.00000 -0.00011 -0.00011 -2.78466 D29 -0.78044 -0.00002 0.00000 -0.00091 -0.00091 -0.78135 D30 1.36592 0.00008 0.00000 -0.00063 -0.00063 1.36529 D31 0.86426 -0.00001 0.00000 0.00117 0.00117 0.86544 D32 2.97512 -0.00001 0.00000 0.00128 0.00128 2.97640 D33 -1.21971 0.00001 0.00000 0.00167 0.00167 -1.21804 D34 -3.01932 0.00001 0.00000 0.00269 0.00269 -3.01662 D35 -0.90846 0.00001 0.00000 0.00280 0.00280 -0.90566 D36 1.17990 0.00003 0.00000 0.00319 0.00319 1.18309 D37 0.91243 -0.00003 0.00000 0.00040 0.00040 0.91283 D38 1.96983 0.00023 0.00000 0.03773 0.03773 2.00756 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.037886 0.001800 NO RMS Displacement 0.005517 0.001200 NO Predicted change in Energy=-5.679731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972556 -1.563771 0.129379 2 1 0 -1.679005 -1.948198 -0.844463 3 1 0 -1.685145 -2.289838 0.889494 4 1 0 -3.053847 -1.445512 0.153511 5 6 0 -1.303121 -0.236134 0.407432 6 1 0 -1.677903 0.202419 1.337348 7 6 0 0.237539 -0.319002 0.542215 8 1 0 0.446060 -0.884354 1.458202 9 6 0 0.843327 1.065422 0.627513 10 1 0 0.808427 1.461574 1.641402 11 1 0 -0.155961 1.764492 0.077094 12 6 0 2.102978 1.380263 -0.125909 13 1 0 2.027322 1.069112 -1.165694 14 1 0 2.308265 2.449065 -0.092017 15 1 0 2.957375 0.856853 0.310963 16 8 0 -1.619255 0.637596 -0.658313 17 8 0 -1.286176 1.927853 -0.270064 18 1 0 1.830941 -2.517228 -0.226722 19 8 0 0.704637 -1.070327 -0.564469 20 8 0 2.000994 -1.570133 -0.239836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087347 0.000000 3 H 1.089749 1.767304 0.000000 4 H 1.088006 1.771676 1.768587 0.000000 5 C 1.512639 2.153994 2.143834 2.142921 0.000000 6 H 2.159963 3.063569 2.532187 2.451605 1.094319 7 C 2.569903 2.872332 2.775159 3.500476 1.548762 8 H 2.842021 3.309068 2.615501 3.777097 2.141014 9 C 3.884584 4.196519 4.209462 4.660196 2.519865 10 H 4.378675 4.898304 4.566876 5.057878 2.977168 11 H 3.792108 4.117401 4.408626 4.325241 2.329722 12 C 5.034132 5.089043 5.371271 5.886928 3.807716 13 H 4.960677 4.790011 5.411908 5.820817 3.907716 14 H 5.871738 5.983345 6.274384 6.631762 4.527897 15 H 5.495145 5.540698 5.638205 6.438980 4.399517 16 O 2.364592 2.593173 3.312086 2.656398 1.413915 17 O 3.580798 3.938022 4.392342 3.831927 2.267626 18 H 3.937319 3.609033 3.696013 5.015407 3.927835 19 O 2.809319 2.555543 3.051601 3.844796 2.381503 20 O 3.990672 3.748453 3.921859 5.071653 3.621558 6 7 8 9 10 6 H 0.000000 7 C 2.138465 0.000000 8 H 2.388911 1.096420 0.000000 9 C 2.757760 1.513567 2.156268 0.000000 10 H 2.803526 2.169004 2.380809 1.089094 0.000000 11 H 2.518853 2.170743 3.047339 1.337997 1.862488 12 C 4.221788 2.610317 3.222309 1.501163 2.192228 13 H 4.554675 2.836748 3.633352 2.148825 3.085371 14 H 4.793750 3.514592 4.121004 2.139682 2.495876 15 H 4.792447 2.972141 3.264148 2.147767 2.598794 16 O 2.043400 2.409155 3.325882 2.810817 3.444019 17 O 2.390470 2.833701 3.727741 2.466620 2.873757 18 H 4.706886 2.821771 2.724544 3.813197 4.512902 19 O 3.303526 1.416834 2.047595 2.449792 3.359637 20 O 4.377640 2.299284 2.402383 3.006432 3.761984 11 12 13 14 15 11 H 0.000000 12 C 2.300358 0.000000 13 H 2.606683 1.087975 0.000000 14 H 2.563133 1.088867 1.770870 0.000000 15 H 3.251363 1.093073 1.758001 1.766034 0.000000 16 O 1.987951 3.832757 3.706908 4.362055 4.683280 17 O 1.193563 3.436132 3.538200 3.636396 4.415015 18 H 4.730032 3.908273 3.712420 4.990997 3.597552 19 O 3.031242 2.855360 2.586150 3.896275 3.091154 20 O 3.984046 2.954355 2.797056 4.033636 2.666141 16 17 18 19 20 16 O 0.000000 17 O 1.387964 0.000000 18 H 4.695001 5.429276 0.000000 19 O 2.885529 3.610969 1.864445 0.000000 20 O 4.260914 4.800240 0.962329 1.426792 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 6 0 -2.002078 -1.526645 0.139233 2 1 0 -1.709697 -1.923432 -0.829993 3 1 0 -1.733093 -2.252520 0.906244 4 1 0 -3.081091 -1.388013 0.155625 5 6 0 -1.309622 -0.209812 0.412238 6 1 0 -1.681928 0.242296 1.336642 7 6 0 0.228339 -0.320519 0.557442 8 1 0 0.420488 -0.883124 1.478687 9 6 0 0.859432 1.052905 0.636897 10 1 0 0.825621 1.456864 1.647738 11 1 0 -0.123110 1.766600 0.075212 12 6 0 2.129454 1.338748 -0.110650 13 1 0 2.054487 1.021659 -1.148689 14 1 0 2.354528 2.403739 -0.082946 15 1 0 2.971137 0.802579 0.335334 16 8 0 -1.602643 0.662053 -0.661608 17 8 0 -1.247869 1.948592 -0.280298 18 1 0 1.785029 -2.553592 -0.185857 19 8 0 0.688185 -1.088324 -0.540936 20 8 0 1.972887 -1.609961 -0.204527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842749 1.4557373 0.9476343 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 516.6128237974 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 = 516.6011473539 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.59D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000039 -0.000682 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.815682556 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000000340 -0.000001707 -0.000000866 2 1 0.000000382 -0.000000395 0.000000099 3 1 -0.000000175 -0.000001399 -0.000004704 4 1 -0.000000004 0.000002203 -0.000001213 5 6 -0.000001719 -0.000006253 0.000008432 6 1 0.000000595 -0.000000170 0.000000111 7 6 -0.000000351 0.000041969 0.000021562 8 1 -0.000003747 -0.000005775 0.000001709 9 6 -0.000008179 -0.000003086 -0.000003182 10 1 -0.000000125 -0.000001913 0.000000558 11 1 -0.000017703 0.000012030 0.000002538 12 6 0.000000655 0.000001570 0.000003399 13 1 0.000001437 -0.000004314 0.000001481 14 1 -0.000001324 0.000000228 0.000001817 15 1 -0.000001022 0.000004690 0.000000293 16 8 -0.000009318 -0.000035047 -0.000012748 17 8 0.000036624 0.000034787 0.000014011 18 1 -0.000011016 0.000000056 -0.000020637 19 8 0.000151381 -0.000108207 0.000001881 20 8 -0.000136734 0.000070733 -0.000014542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151381 RMS 0.000033256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166391 RMS 0.000020459 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19517 0.00148 0.00196 0.00288 0.00537 Eigenvalues --- 0.01078 0.01175 0.02405 0.02986 0.03792 Eigenvalues --- 0.04378 0.04401 0.04614 0.05416 0.05583 Eigenvalues --- 0.05709 0.06279 0.06347 0.07451 0.09931 Eigenvalues --- 0.11341 0.11993 0.12302 0.14032 0.14438 Eigenvalues --- 0.14948 0.15039 0.16606 0.17639 0.18530 Eigenvalues --- 0.18827 0.22948 0.24462 0.25146 0.26336 Eigenvalues --- 0.27057 0.28355 0.29783 0.30785 0.31489 Eigenvalues --- 0.32124 0.32968 0.33109 0.33183 0.33228 Eigenvalues --- 0.33550 0.33677 0.34066 0.34132 0.40878 Eigenvalues --- 0.48535 0.48821 0.66131 1.35555 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94133 -0.14654 -0.10914 -0.08561 -0.07426 D21 D27 A8 D31 D22 1 0.06557 -0.06334 0.05748 0.05586 0.05504 RFO step: Lambda0=2.130559784D-09 Lambda=-2.93216921D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103886 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.05933 0.00000 0.00000 -0.00001 -0.00001 2.05932 R3 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 R4 2.85847 0.00000 0.00000 0.00001 0.00001 2.85848 R5 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R6 2.92674 -0.00001 0.00000 -0.00008 -0.00008 2.92666 R7 2.67191 0.00000 0.00000 0.00005 0.00005 2.67196 R8 2.07193 0.00000 0.00000 -0.00001 -0.00001 2.07193 R9 2.86023 -0.00001 0.00000 -0.00003 -0.00003 2.86020 R10 2.67743 0.00005 0.00000 0.00016 0.00016 2.67759 R11 2.05809 0.00000 0.00000 0.00001 0.00001 2.05810 R12 2.83679 0.00000 0.00000 0.00001 0.00001 2.83680 R13 2.25551 -0.00002 0.00000 0.00011 0.00011 2.25562 R14 2.05598 0.00000 0.00000 0.00000 0.00000 2.05597 R15 2.05766 0.00000 0.00000 0.00001 0.00001 2.05767 R16 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R17 2.62287 0.00005 0.00000 0.00015 0.00015 2.62302 R18 1.81854 0.00000 0.00000 -0.00003 -0.00003 1.81851 R19 2.69625 -0.00017 0.00000 -0.00055 -0.00055 2.69569 A1 1.89436 0.00000 0.00000 -0.00003 -0.00003 1.89432 A2 1.90350 0.00000 0.00000 0.00000 0.00000 1.90350 A3 1.93420 0.00000 0.00000 -0.00001 -0.00001 1.93419 A4 1.89553 0.00000 0.00000 0.00003 0.00003 1.89556 A5 1.91755 0.00000 0.00000 0.00002 0.00002 1.91757 A6 1.91809 0.00000 0.00000 0.00000 0.00000 1.91809 A7 1.93518 0.00000 0.00000 0.00002 0.00002 1.93520 A8 1.99246 0.00000 0.00000 0.00002 0.00002 1.99248 A9 1.88059 0.00001 0.00000 -0.00004 -0.00004 1.88056 A10 1.86312 0.00000 0.00000 0.00002 0.00002 1.86314 A11 1.89262 0.00000 0.00000 0.00001 0.00001 1.89263 A12 1.89766 -0.00001 0.00000 -0.00003 -0.00003 1.89763 A13 1.86448 0.00000 0.00000 0.00006 0.00006 1.86454 A14 1.93276 -0.00002 0.00000 -0.00004 -0.00004 1.93272 A15 1.86330 0.00000 0.00000 0.00003 0.00003 1.86333 A16 1.92670 0.00001 0.00000 0.00008 0.00008 1.92678 A17 1.89275 0.00000 0.00000 -0.00013 -0.00013 1.89262 A18 1.97916 0.00001 0.00000 0.00000 0.00000 1.97916 A19 1.95233 0.00000 0.00000 -0.00007 -0.00007 1.95227 A20 2.09370 0.00001 0.00000 0.00001 0.00001 2.09372 A21 2.00186 0.00000 0.00000 -0.00005 -0.00005 2.00181 A22 1.94049 0.00000 0.00000 -0.00001 -0.00001 1.94048 A23 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A24 1.93357 0.00000 0.00000 -0.00001 -0.00001 1.93356 A25 1.90030 0.00000 0.00000 0.00004 0.00004 1.90035 A26 1.87484 0.00000 0.00000 0.00000 0.00000 1.87484 A27 1.88621 0.00000 0.00000 -0.00002 -0.00002 1.88619 A28 1.88594 0.00001 0.00000 0.00002 0.00002 1.88596 A29 1.75317 0.00002 0.00000 0.00003 0.00003 1.75320 A30 1.88344 -0.00001 0.00000 -0.00017 -0.00017 1.88327 A31 1.75921 -0.00003 0.00000 -0.00016 -0.00016 1.75905 D1 3.03677 0.00000 0.00000 -0.00023 -0.00023 3.03654 D2 -1.14144 0.00000 0.00000 -0.00018 -0.00018 -1.14162 D3 0.96812 0.00000 0.00000 -0.00023 -0.00023 0.96789 D4 -1.15305 0.00000 0.00000 -0.00027 -0.00027 -1.15332 D5 0.95192 0.00000 0.00000 -0.00021 -0.00021 0.95171 D6 3.06149 -0.00001 0.00000 -0.00027 -0.00027 3.06122 D7 0.93166 0.00000 0.00000 -0.00022 -0.00022 0.93144 D8 3.03663 0.00000 0.00000 -0.00016 -0.00016 3.03646 D9 -1.13699 0.00000 0.00000 -0.00022 -0.00022 -1.13721 D10 -1.17921 0.00000 0.00000 0.00020 0.00020 -1.17901 D11 3.00523 0.00000 0.00000 0.00009 0.00009 3.00532 D12 0.84308 0.00000 0.00000 0.00009 0.00009 0.84318 D13 0.96546 0.00000 0.00000 0.00025 0.00025 0.96571 D14 -1.13329 0.00000 0.00000 0.00014 0.00014 -1.13315 D15 2.98775 0.00000 0.00000 0.00014 0.00014 2.98789 D16 3.00392 0.00000 0.00000 0.00026 0.00026 3.00418 D17 0.90518 0.00000 0.00000 0.00015 0.00015 0.90532 D18 -1.25697 -0.00001 0.00000 0.00015 0.00015 -1.25682 D19 2.89929 0.00000 0.00000 0.00008 0.00008 2.89936 D20 0.80354 -0.00001 0.00000 0.00007 0.00007 0.80362 D21 -1.21595 0.00000 0.00000 0.00006 0.00006 -1.21590 D22 1.45280 0.00000 0.00000 -0.00021 -0.00021 1.45259 D23 -2.41015 0.00000 0.00000 -0.00036 -0.00036 -2.41051 D24 -0.60840 0.00000 0.00000 -0.00032 -0.00032 -0.60872 D25 1.81183 0.00000 0.00000 -0.00047 -0.00047 1.81136 D26 -2.73623 0.00000 0.00000 -0.00020 -0.00020 -2.73643 D27 -0.31600 0.00000 0.00000 -0.00035 -0.00035 -0.31635 D28 -2.78466 0.00000 0.00000 -0.00003 -0.00003 -2.78469 D29 -0.78135 0.00000 0.00000 -0.00001 -0.00001 -0.78137 D30 1.36529 0.00001 0.00000 -0.00001 -0.00001 1.36528 D31 0.86544 0.00000 0.00000 -0.00084 -0.00084 0.86460 D32 2.97640 0.00000 0.00000 -0.00079 -0.00079 2.97561 D33 -1.21804 0.00000 0.00000 -0.00082 -0.00082 -1.21886 D34 -3.01662 0.00000 0.00000 -0.00100 -0.00100 -3.01762 D35 -0.90566 0.00000 0.00000 -0.00095 -0.00095 -0.90661 D36 1.18309 0.00000 0.00000 -0.00099 -0.00099 1.18210 D37 0.91283 -0.00001 0.00000 -0.00016 -0.00016 0.91267 D38 2.00756 0.00003 0.00000 0.00541 0.00541 2.01296 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007643 0.001800 NO RMS Displacement 0.001039 0.001200 YES Predicted change in Energy=-1.455432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972666 -1.563756 0.129795 2 1 0 -1.679182 -1.948375 -0.843991 3 1 0 -1.685182 -2.289686 0.890008 4 1 0 -3.053955 -1.445484 0.153976 5 6 0 -1.303204 -0.236059 0.407517 6 1 0 -1.678070 0.202815 1.337248 7 6 0 0.237402 -0.318915 0.542443 8 1 0 0.445907 -0.884178 1.458485 9 6 0 0.843144 1.065528 0.627509 10 1 0 0.807926 1.461915 1.641300 11 1 0 -0.155844 1.764456 0.076713 12 6 0 2.103114 1.380132 -0.125492 13 1 0 2.028200 1.067860 -1.164991 14 1 0 2.307944 2.449055 -0.092555 15 1 0 2.957467 0.857537 0.312438 16 8 0 -1.619199 0.637331 -0.658583 17 8 0 -1.286024 1.927786 -0.270782 18 1 0 1.831750 -2.517317 -0.230767 19 8 0 0.704651 -1.070504 -0.564107 20 8 0 2.000716 -1.569989 -0.239100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 H 1.089745 1.767281 0.000000 4 H 1.088007 1.771677 1.768604 0.000000 5 C 1.512642 2.153987 2.143849 2.142923 0.000000 6 H 2.159977 3.063564 2.532318 2.451547 1.094319 7 C 2.569885 2.872392 2.775080 3.500442 1.548721 8 H 2.841960 3.309066 2.615369 3.777014 2.141023 9 C 3.884539 4.196553 4.209371 4.660128 2.519789 10 H 4.378472 4.898209 4.566676 5.057590 2.976945 11 H 3.792183 4.117447 4.408672 4.325359 2.329791 12 C 5.034245 5.089299 5.371218 5.887067 3.807778 13 H 4.960726 4.790136 5.411593 5.821071 3.907844 14 H 5.871602 5.983245 6.274245 6.631604 4.527726 15 H 5.495655 5.541568 5.638509 6.439425 4.399807 16 O 2.364585 2.593039 3.312087 2.656482 1.413942 17 O 3.580894 3.937990 4.392474 3.832094 2.267732 18 H 3.938637 3.609207 3.698210 5.016668 3.929310 19 O 2.809417 2.555710 3.051583 3.844915 2.381562 20 O 3.990474 3.748429 3.921567 5.071460 3.621239 6 7 8 9 10 6 H 0.000000 7 C 2.138446 0.000000 8 H 2.389043 1.096417 0.000000 9 C 2.757630 1.513553 2.156310 0.000000 10 H 2.803204 2.168948 2.380888 1.089098 0.000000 11 H 2.518897 2.170710 3.047402 1.337854 1.862342 12 C 4.221734 2.610321 3.222176 1.501169 2.192203 13 H 4.554772 2.836447 3.632731 2.148818 3.085388 14 H 4.793562 3.514544 4.121086 2.139691 2.496148 15 H 4.792400 2.972489 3.264189 2.147764 2.598398 16 O 2.043431 2.409116 3.325903 2.810786 3.443883 17 O 2.390603 2.833694 3.727880 2.466530 2.873624 18 H 4.709206 2.823609 2.727871 3.814546 4.515211 19 O 3.303612 1.416919 2.047571 2.449850 3.359707 20 O 4.377348 2.298972 2.401992 3.006150 3.761794 11 12 13 14 15 11 H 0.000000 12 C 2.300322 0.000000 13 H 2.607130 1.087973 0.000000 14 H 2.562729 1.088870 1.770897 0.000000 15 H 3.251272 1.093072 1.758001 1.766020 0.000000 16 O 1.988084 3.832956 3.707469 4.361787 4.683721 17 O 1.193623 3.436174 3.538809 3.635945 4.415064 18 H 4.730608 3.908303 3.710103 4.991064 3.598882 19 O 3.031188 2.855468 2.585623 3.896179 3.092062 20 O 3.983593 2.954083 2.795761 4.033433 2.666918 16 17 18 19 20 16 O 0.000000 17 O 1.388045 0.000000 18 H 4.695091 5.429646 0.000000 19 O 2.885465 3.610896 1.864063 0.000000 20 O 4.260518 4.799801 0.962314 1.426499 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 6 0 -2.002412 -1.526268 0.139568 2 1 0 -1.710264 -1.923181 -0.829676 3 1 0 -1.733405 -2.252146 0.906563 4 1 0 -3.081397 -1.387436 0.156128 5 6 0 -1.309670 -0.209532 0.412334 6 1 0 -1.681885 0.242852 1.336639 7 6 0 0.228233 -0.320511 0.557519 8 1 0 0.420355 -0.883170 1.478733 9 6 0 0.859528 1.052812 0.636846 10 1 0 0.825571 1.456894 1.647637 11 1 0 -0.122643 1.766595 0.074967 12 6 0 2.129841 1.338282 -0.110363 13 1 0 2.055438 1.020196 -1.148135 14 1 0 2.354655 2.403352 -0.083511 15 1 0 2.971437 0.802735 0.336528 16 8 0 -1.602506 0.662169 -0.661731 17 8 0 -1.247367 1.948792 -0.280750 18 1 0 1.785427 -2.553991 -0.190462 19 8 0 0.687984 -1.088531 -0.540858 20 8 0 1.972338 -1.610105 -0.204265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842884 1.4557789 0.9476779 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 516.6185559835 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 = 516.6068806959 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.59D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000009 0.000093 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 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) = -497.815682675 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000000109 0.000000694 -0.000000978 2 1 0.000000247 0.000000891 -0.000001087 3 1 -0.000000682 0.000000315 -0.000001931 4 1 0.000000255 0.000000494 -0.000001924 5 6 -0.000002546 0.000002598 -0.000003796 6 1 0.000000508 -0.000001200 -0.000000004 7 6 0.000002301 -0.000007585 -0.000010056 8 1 -0.000000313 -0.000000701 0.000000296 9 6 0.000002803 -0.000000646 0.000002405 10 1 0.000000220 -0.000001562 0.000001051 11 1 -0.000001389 0.000000343 -0.000000962 12 6 -0.000000014 -0.000001468 0.000001932 13 1 0.000000796 0.000005297 0.000001251 14 1 0.000000284 -0.000000827 0.000001691 15 1 0.000000169 0.000001002 0.000000448 16 8 0.000005338 0.000016343 0.000006929 17 8 -0.000004570 -0.000017729 -0.000003461 18 1 0.000003955 -0.000001257 0.000002273 19 8 -0.000046864 0.000029522 -0.000000881 20 8 0.000039612 -0.000024523 0.000006803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046864 RMS 0.000010219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051416 RMS 0.000006594 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19515 0.00146 0.00198 0.00304 0.00453 Eigenvalues --- 0.01077 0.01180 0.02409 0.02986 0.03793 Eigenvalues --- 0.04378 0.04402 0.04617 0.05416 0.05583 Eigenvalues --- 0.05710 0.06278 0.06347 0.07451 0.09931 Eigenvalues --- 0.11341 0.11993 0.12302 0.14032 0.14439 Eigenvalues --- 0.14948 0.15039 0.16613 0.17648 0.18531 Eigenvalues --- 0.18828 0.22969 0.24456 0.25151 0.26341 Eigenvalues --- 0.27067 0.28363 0.29807 0.30788 0.31490 Eigenvalues --- 0.32124 0.32978 0.33109 0.33186 0.33228 Eigenvalues --- 0.33555 0.33687 0.34061 0.34134 0.40886 Eigenvalues --- 0.48543 0.48823 0.66131 1.35700 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94134 -0.14604 -0.10907 -0.08554 -0.07404 D21 D27 A8 D31 D22 1 0.06528 -0.06368 0.05736 0.05635 0.05519 RFO step: Lambda0=1.094915825D-11 Lambda=-1.86190517D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028228 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R3 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 R4 2.85848 0.00000 0.00000 -0.00001 -0.00001 2.85847 R5 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R6 2.92666 0.00000 0.00000 0.00003 0.00003 2.92669 R7 2.67196 0.00000 0.00000 -0.00001 -0.00001 2.67195 R8 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R9 2.86020 0.00000 0.00000 0.00001 0.00001 2.86021 R10 2.67759 -0.00001 0.00000 -0.00004 -0.00004 2.67754 R11 2.05810 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.83680 0.00000 0.00000 0.00000 0.00000 2.83680 R13 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 R14 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R15 2.05767 0.00000 0.00000 0.00000 0.00000 2.05766 R16 2.06561 0.00000 0.00000 0.00000 0.00000 2.06560 R17 2.62302 -0.00002 0.00000 -0.00007 -0.00007 2.62296 R18 1.81851 0.00000 0.00000 0.00000 0.00000 1.81851 R19 2.69569 0.00005 0.00000 0.00016 0.00016 2.69586 A1 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A2 1.90350 0.00000 0.00000 0.00000 0.00000 1.90350 A3 1.93419 0.00000 0.00000 0.00001 0.00001 1.93419 A4 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A5 1.91757 0.00000 0.00000 -0.00001 -0.00001 1.91756 A6 1.91809 0.00000 0.00000 0.00000 0.00000 1.91808 A7 1.93520 0.00000 0.00000 0.00000 0.00000 1.93520 A8 1.99248 0.00000 0.00000 0.00000 0.00000 1.99247 A9 1.88056 0.00000 0.00000 0.00002 0.00002 1.88058 A10 1.86314 0.00000 0.00000 -0.00001 -0.00001 1.86313 A11 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A12 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A13 1.86454 0.00000 0.00000 -0.00003 -0.00003 1.86452 A14 1.93272 0.00000 0.00000 0.00000 0.00000 1.93272 A15 1.86333 0.00000 0.00000 0.00001 0.00001 1.86333 A16 1.92678 0.00000 0.00000 -0.00001 -0.00001 1.92676 A17 1.89262 0.00000 0.00000 0.00001 0.00001 1.89263 A18 1.97916 0.00001 0.00000 0.00002 0.00002 1.97918 A19 1.95227 -0.00001 0.00000 0.00001 0.00001 1.95227 A20 2.09372 0.00001 0.00000 0.00001 0.00001 2.09373 A21 2.00181 0.00000 0.00000 0.00000 0.00000 2.00181 A22 1.94048 0.00000 0.00000 0.00001 0.00001 1.94049 A23 1.92671 0.00000 0.00000 -0.00002 -0.00002 1.92669 A24 1.93356 0.00000 0.00000 0.00003 0.00003 1.93359 A25 1.90035 0.00000 0.00000 -0.00004 -0.00004 1.90031 A26 1.87484 0.00000 0.00000 0.00001 0.00001 1.87485 A27 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A28 1.88596 0.00000 0.00000 -0.00001 -0.00001 1.88595 A29 1.75320 0.00000 0.00000 0.00000 0.00000 1.75320 A30 1.88327 0.00001 0.00000 0.00001 0.00001 1.88328 A31 1.75905 0.00001 0.00000 0.00001 0.00001 1.75905 D1 3.03654 0.00000 0.00000 0.00010 0.00010 3.03664 D2 -1.14162 0.00000 0.00000 0.00008 0.00008 -1.14154 D3 0.96789 0.00000 0.00000 0.00010 0.00010 0.96799 D4 -1.15332 0.00000 0.00000 0.00010 0.00010 -1.15322 D5 0.95171 0.00000 0.00000 0.00008 0.00008 0.95179 D6 3.06122 0.00000 0.00000 0.00010 0.00010 3.06132 D7 0.93144 0.00000 0.00000 0.00010 0.00010 0.93153 D8 3.03646 0.00000 0.00000 0.00008 0.00008 3.03654 D9 -1.13721 0.00000 0.00000 0.00009 0.00009 -1.13712 D10 -1.17901 0.00000 0.00000 -0.00010 -0.00010 -1.17911 D11 3.00532 0.00000 0.00000 -0.00007 -0.00007 3.00525 D12 0.84318 0.00000 0.00000 -0.00010 -0.00010 0.84308 D13 0.96571 0.00000 0.00000 -0.00012 -0.00012 0.96559 D14 -1.13315 0.00000 0.00000 -0.00008 -0.00008 -1.13323 D15 2.98789 0.00000 0.00000 -0.00011 -0.00011 2.98778 D16 3.00418 0.00000 0.00000 -0.00012 -0.00012 3.00405 D17 0.90532 0.00000 0.00000 -0.00009 -0.00009 0.90523 D18 -1.25682 0.00000 0.00000 -0.00012 -0.00012 -1.25694 D19 2.89936 0.00000 0.00000 -0.00006 -0.00006 2.89931 D20 0.80362 0.00000 0.00000 -0.00006 -0.00006 0.80355 D21 -1.21590 0.00000 0.00000 -0.00005 -0.00005 -1.21594 D22 1.45259 0.00000 0.00000 0.00025 0.00025 1.45284 D23 -2.41051 0.00000 0.00000 0.00028 0.00028 -2.41023 D24 -0.60872 0.00000 0.00000 0.00029 0.00029 -0.60843 D25 1.81136 0.00000 0.00000 0.00032 0.00032 1.81168 D26 -2.73643 0.00000 0.00000 0.00027 0.00027 -2.73616 D27 -0.31635 0.00000 0.00000 0.00030 0.00030 -0.31605 D28 -2.78469 0.00000 0.00000 0.00016 0.00016 -2.78453 D29 -0.78137 0.00000 0.00000 0.00014 0.00014 -0.78123 D30 1.36528 0.00000 0.00000 0.00014 0.00014 1.36543 D31 0.86460 0.00000 0.00000 0.00032 0.00032 0.86492 D32 2.97561 0.00000 0.00000 0.00027 0.00027 2.97589 D33 -1.21886 0.00000 0.00000 0.00028 0.00028 -1.21858 D34 -3.01762 0.00000 0.00000 0.00035 0.00035 -3.01727 D35 -0.90661 0.00000 0.00000 0.00031 0.00031 -0.90630 D36 1.18210 0.00000 0.00000 0.00032 0.00032 1.18242 D37 0.91267 0.00000 0.00000 0.00003 0.00003 0.91270 D38 2.01296 0.00000 0.00000 -0.00042 -0.00042 2.01254 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-9.304051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5126 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5487 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4139 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0964 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5136 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4169 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5012 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1936 -DE/DX = 0.0 ! ! R14 R(12,13) 1.088 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0931 -DE/DX = 0.0 ! ! R17 R(16,17) 1.388 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4265 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.5368 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0623 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8207 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6079 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8685 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8982 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8787 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1606 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.7481 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.7502 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4397 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.7264 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8305 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.7368 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.7608 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3963 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.4391 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.3975 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.8567 -DE/DX = 0.0 ! ! A20 A(7,9,12) 119.9611 -DE/DX = 0.0 ! ! A21 A(10,9,12) 114.6952 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1811 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.3924 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.7849 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.8819 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4207 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0707 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.0575 -DE/DX = 0.0 ! ! A29 A(11,17,16) 100.4511 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.9035 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.7859 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 173.981 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.4099 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.4562 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.0803 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.5288 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.395 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.3675 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.9766 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.1573 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.5523 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 172.1921 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.3104 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.3309 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -64.9247 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 171.1936 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 172.1267 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.8712 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.0105 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 166.1213 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.0438 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.6657 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 83.2275 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -138.1122 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -34.8771 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 103.7833 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -156.786 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -18.1257 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -159.5512 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -44.7691 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 78.2249 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 49.538 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 170.49 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -69.8358 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -172.8969 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -51.9449 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 67.7293 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 52.2921 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 115.3344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972666 -1.563756 0.129795 2 1 0 -1.679182 -1.948375 -0.843991 3 1 0 -1.685182 -2.289686 0.890008 4 1 0 -3.053955 -1.445484 0.153976 5 6 0 -1.303204 -0.236059 0.407517 6 1 0 -1.678070 0.202815 1.337248 7 6 0 0.237402 -0.318915 0.542443 8 1 0 0.445907 -0.884178 1.458485 9 6 0 0.843144 1.065528 0.627509 10 1 0 0.807926 1.461915 1.641300 11 1 0 -0.155844 1.764456 0.076713 12 6 0 2.103114 1.380132 -0.125492 13 1 0 2.028200 1.067860 -1.164991 14 1 0 2.307944 2.449055 -0.092555 15 1 0 2.957467 0.857537 0.312438 16 8 0 -1.619199 0.637331 -0.658583 17 8 0 -1.286024 1.927786 -0.270782 18 1 0 1.831750 -2.517317 -0.230767 19 8 0 0.704651 -1.070504 -0.564107 20 8 0 2.000716 -1.569989 -0.239100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 H 1.089745 1.767281 0.000000 4 H 1.088007 1.771677 1.768604 0.000000 5 C 1.512642 2.153987 2.143849 2.142923 0.000000 6 H 2.159977 3.063564 2.532318 2.451547 1.094319 7 C 2.569885 2.872392 2.775080 3.500442 1.548721 8 H 2.841960 3.309066 2.615369 3.777014 2.141023 9 C 3.884539 4.196553 4.209371 4.660128 2.519789 10 H 4.378472 4.898209 4.566676 5.057590 2.976945 11 H 3.792183 4.117447 4.408672 4.325359 2.329791 12 C 5.034245 5.089299 5.371218 5.887067 3.807778 13 H 4.960726 4.790136 5.411593 5.821071 3.907844 14 H 5.871602 5.983245 6.274245 6.631604 4.527726 15 H 5.495655 5.541568 5.638509 6.439425 4.399807 16 O 2.364585 2.593039 3.312087 2.656482 1.413942 17 O 3.580894 3.937990 4.392474 3.832094 2.267732 18 H 3.938637 3.609207 3.698210 5.016668 3.929310 19 O 2.809417 2.555710 3.051583 3.844915 2.381562 20 O 3.990474 3.748429 3.921567 5.071460 3.621239 6 7 8 9 10 6 H 0.000000 7 C 2.138446 0.000000 8 H 2.389043 1.096417 0.000000 9 C 2.757630 1.513553 2.156310 0.000000 10 H 2.803204 2.168948 2.380888 1.089098 0.000000 11 H 2.518897 2.170710 3.047402 1.337854 1.862342 12 C 4.221734 2.610321 3.222176 1.501169 2.192203 13 H 4.554772 2.836447 3.632731 2.148818 3.085388 14 H 4.793562 3.514544 4.121086 2.139691 2.496148 15 H 4.792400 2.972489 3.264189 2.147764 2.598398 16 O 2.043431 2.409116 3.325903 2.810786 3.443883 17 O 2.390603 2.833694 3.727880 2.466530 2.873624 18 H 4.709206 2.823609 2.727871 3.814546 4.515211 19 O 3.303612 1.416919 2.047571 2.449850 3.359707 20 O 4.377348 2.298972 2.401992 3.006150 3.761794 11 12 13 14 15 11 H 0.000000 12 C 2.300322 0.000000 13 H 2.607130 1.087973 0.000000 14 H 2.562729 1.088870 1.770897 0.000000 15 H 3.251272 1.093072 1.758001 1.766020 0.000000 16 O 1.988084 3.832956 3.707469 4.361787 4.683721 17 O 1.193623 3.436174 3.538809 3.635945 4.415064 18 H 4.730608 3.908303 3.710103 4.991064 3.598882 19 O 3.031188 2.855468 2.585623 3.896179 3.092062 20 O 3.983593 2.954083 2.795761 4.033433 2.666918 16 17 18 19 20 16 O 0.000000 17 O 1.388045 0.000000 18 H 4.695091 5.429646 0.000000 19 O 2.885465 3.610896 1.864063 0.000000 20 O 4.260518 4.799801 0.962314 1.426499 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 6 0 -2.002412 -1.526268 0.139568 2 1 0 -1.710264 -1.923181 -0.829676 3 1 0 -1.733405 -2.252146 0.906563 4 1 0 -3.081397 -1.387436 0.156128 5 6 0 -1.309670 -0.209532 0.412334 6 1 0 -1.681885 0.242852 1.336639 7 6 0 0.228233 -0.320511 0.557519 8 1 0 0.420355 -0.883170 1.478733 9 6 0 0.859528 1.052812 0.636846 10 1 0 0.825571 1.456894 1.647637 11 1 0 -0.122643 1.766595 0.074967 12 6 0 2.129841 1.338282 -0.110363 13 1 0 2.055438 1.020196 -1.148135 14 1 0 2.354655 2.403352 -0.083511 15 1 0 2.971437 0.802735 0.336528 16 8 0 -1.602506 0.662169 -0.661731 17 8 0 -1.247367 1.948792 -0.280750 18 1 0 1.785427 -2.553991 -0.190462 19 8 0 0.687984 -1.088531 -0.540858 20 8 0 1.972338 -1.610105 -0.204265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842884 1.4557789 0.9476779 ********************************************************************** 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 -- -19.32500 -19.32343 -19.31977 -19.30521 -10.36008 Alpha occ. eigenvalues -- -10.35794 -10.31287 -10.28850 -10.28210 -1.25303 Alpha occ. eigenvalues -- -1.24503 -1.03932 -0.99211 -0.90253 -0.85374 Alpha occ. eigenvalues -- -0.79969 -0.70790 -0.69977 -0.65732 -0.61822 Alpha occ. eigenvalues -- -0.59012 -0.58370 -0.55426 -0.54448 -0.53202 Alpha occ. eigenvalues -- -0.50626 -0.49987 -0.48664 -0.47354 -0.46373 Alpha occ. eigenvalues -- -0.45172 -0.44427 -0.42331 -0.40626 -0.36985 Alpha occ. eigenvalues -- -0.34601 -0.30037 Alpha virt. eigenvalues -- 0.02370 0.03407 0.03496 0.04184 0.05310 Alpha virt. eigenvalues -- 0.05394 0.05604 0.06238 0.06656 0.07832 Alpha virt. eigenvalues -- 0.07967 0.09036 0.10036 0.10957 0.11124 Alpha virt. eigenvalues -- 0.11235 0.11720 0.12459 0.12645 0.13167 Alpha virt. eigenvalues -- 0.13562 0.14240 0.14450 0.14803 0.15107 Alpha virt. eigenvalues -- 0.15217 0.15790 0.16501 0.17754 0.17899 Alpha virt. eigenvalues -- 0.18305 0.19059 0.19959 0.20265 0.21261 Alpha virt. eigenvalues -- 0.21657 0.21772 0.22261 0.22720 0.23409 Alpha virt. eigenvalues -- 0.23931 0.24247 0.24395 0.24867 0.25168 Alpha virt. eigenvalues -- 0.25925 0.26381 0.27199 0.27614 0.27837 Alpha virt. eigenvalues -- 0.28200 0.29023 0.29750 0.30131 0.30495 Alpha virt. eigenvalues -- 0.31578 0.32046 0.32379 0.33073 0.33897 Alpha virt. eigenvalues -- 0.34220 0.35027 0.35474 0.35720 0.36147 Alpha virt. eigenvalues -- 0.36744 0.37370 0.37516 0.37703 0.38761 Alpha virt. eigenvalues -- 0.38833 0.39639 0.39936 0.40235 0.40717 Alpha virt. eigenvalues -- 0.41061 0.41594 0.41723 0.42338 0.42618 Alpha virt. eigenvalues -- 0.42972 0.43379 0.43976 0.44519 0.44968 Alpha virt. eigenvalues -- 0.45651 0.45924 0.46246 0.47043 0.47860 Alpha virt. eigenvalues -- 0.48318 0.48471 0.48905 0.49456 0.50374 Alpha virt. eigenvalues -- 0.50943 0.52074 0.52336 0.52926 0.52994 Alpha virt. eigenvalues -- 0.53525 0.54199 0.54954 0.55053 0.55391 Alpha virt. eigenvalues -- 0.56121 0.57070 0.57443 0.57527 0.58219 Alpha virt. eigenvalues -- 0.58797 0.59354 0.59748 0.60214 0.61182 Alpha virt. eigenvalues -- 0.62517 0.62660 0.63059 0.63527 0.64914 Alpha virt. eigenvalues -- 0.65282 0.66134 0.67264 0.68339 0.69588 Alpha virt. eigenvalues -- 0.69999 0.71523 0.71662 0.72876 0.73502 Alpha virt. eigenvalues -- 0.74511 0.75528 0.76145 0.76586 0.77242 Alpha virt. eigenvalues -- 0.78285 0.79054 0.79119 0.80415 0.80519 Alpha virt. eigenvalues -- 0.80880 0.81630 0.81943 0.82337 0.83466 Alpha virt. eigenvalues -- 0.83930 0.84703 0.85702 0.86094 0.86840 Alpha virt. eigenvalues -- 0.87235 0.88169 0.88447 0.89526 0.90186 Alpha virt. eigenvalues -- 0.90455 0.91249 0.91528 0.92234 0.92434 Alpha virt. eigenvalues -- 0.93701 0.94197 0.94606 0.94943 0.96290 Alpha virt. eigenvalues -- 0.96703 0.97401 0.97652 0.98779 0.98981 Alpha virt. eigenvalues -- 0.99888 1.00497 1.01182 1.01621 1.02483 Alpha virt. eigenvalues -- 1.03200 1.03596 1.03868 1.04609 1.05069 Alpha virt. eigenvalues -- 1.05669 1.06895 1.07083 1.08183 1.09366 Alpha virt. eigenvalues -- 1.09678 1.10287 1.10915 1.11142 1.12446 Alpha virt. eigenvalues -- 1.12769 1.13517 1.14536 1.14900 1.15221 Alpha virt. eigenvalues -- 1.16065 1.16405 1.17654 1.18190 1.19523 Alpha virt. eigenvalues -- 1.19893 1.20280 1.20698 1.21764 1.22793 Alpha virt. eigenvalues -- 1.23323 1.24202 1.24333 1.25784 1.27035 Alpha virt. eigenvalues -- 1.27345 1.27962 1.29501 1.29650 1.30775 Alpha virt. eigenvalues -- 1.31884 1.32703 1.33244 1.34273 1.34668 Alpha virt. eigenvalues -- 1.36020 1.36755 1.37190 1.38544 1.39612 Alpha virt. eigenvalues -- 1.40112 1.41064 1.41351 1.42093 1.42678 Alpha virt. eigenvalues -- 1.43599 1.45016 1.45931 1.46638 1.47346 Alpha virt. eigenvalues -- 1.48684 1.49318 1.49806 1.50671 1.50942 Alpha virt. eigenvalues -- 1.51683 1.53146 1.53414 1.53753 1.54672 Alpha virt. eigenvalues -- 1.55508 1.56099 1.57565 1.57621 1.58119 Alpha virt. eigenvalues -- 1.58998 1.59698 1.59853 1.61098 1.62104 Alpha virt. eigenvalues -- 1.62626 1.63183 1.64328 1.64486 1.65134 Alpha virt. eigenvalues -- 1.65944 1.66396 1.67557 1.69085 1.69263 Alpha virt. eigenvalues -- 1.69642 1.70561 1.71053 1.72074 1.72811 Alpha virt. eigenvalues -- 1.73315 1.73477 1.74415 1.75587 1.76698 Alpha virt. eigenvalues -- 1.76989 1.77775 1.79575 1.79878 1.81227 Alpha virt. eigenvalues -- 1.82143 1.82235 1.83145 1.84103 1.85478 Alpha virt. eigenvalues -- 1.86523 1.87076 1.88486 1.88963 1.90734 Alpha virt. eigenvalues -- 1.91150 1.92976 1.93390 1.93734 1.94807 Alpha virt. eigenvalues -- 1.95643 1.96675 1.98264 2.00642 2.00866 Alpha virt. eigenvalues -- 2.01416 2.04010 2.04730 2.06161 2.06873 Alpha virt. eigenvalues -- 2.08159 2.08799 2.10960 2.11784 2.12159 Alpha virt. eigenvalues -- 2.12995 2.13763 2.14847 2.15591 2.16670 Alpha virt. eigenvalues -- 2.17113 2.18297 2.19916 2.20795 2.21285 Alpha virt. eigenvalues -- 2.22738 2.24524 2.25428 2.26310 2.26686 Alpha virt. eigenvalues -- 2.28861 2.29284 2.30590 2.32778 2.34460 Alpha virt. eigenvalues -- 2.35888 2.36915 2.38265 2.40753 2.41460 Alpha virt. eigenvalues -- 2.42316 2.43538 2.44487 2.45864 2.48042 Alpha virt. eigenvalues -- 2.49748 2.50254 2.52069 2.52688 2.54979 Alpha virt. eigenvalues -- 2.56100 2.56700 2.58433 2.59944 2.61249 Alpha virt. eigenvalues -- 2.64763 2.65158 2.65783 2.68523 2.68728 Alpha virt. eigenvalues -- 2.69561 2.72061 2.73974 2.74910 2.75967 Alpha virt. eigenvalues -- 2.78641 2.80391 2.81480 2.84643 2.87664 Alpha virt. eigenvalues -- 2.88532 2.88904 2.90588 2.91549 2.93291 Alpha virt. eigenvalues -- 2.95680 2.96897 3.00232 3.01748 3.02857 Alpha virt. eigenvalues -- 3.04729 3.06618 3.08103 3.11274 3.14623 Alpha virt. eigenvalues -- 3.16329 3.17255 3.20969 3.22937 3.23510 Alpha virt. eigenvalues -- 3.25215 3.27167 3.27914 3.28571 3.29447 Alpha virt. eigenvalues -- 3.30715 3.33246 3.35031 3.36297 3.36815 Alpha virt. eigenvalues -- 3.38055 3.39412 3.40761 3.42893 3.44825 Alpha virt. eigenvalues -- 3.45310 3.46568 3.48285 3.49307 3.49416 Alpha virt. eigenvalues -- 3.51014 3.51319 3.53202 3.55132 3.55440 Alpha virt. eigenvalues -- 3.57288 3.58111 3.59754 3.61638 3.62643 Alpha virt. eigenvalues -- 3.63987 3.64636 3.65893 3.66833 3.67877 Alpha virt. eigenvalues -- 3.70432 3.70883 3.73616 3.74176 3.75750 Alpha virt. eigenvalues -- 3.76940 3.77987 3.79186 3.79770 3.81056 Alpha virt. eigenvalues -- 3.83956 3.84675 3.85486 3.87839 3.89274 Alpha virt. eigenvalues -- 3.89473 3.91172 3.93374 3.94216 3.96481 Alpha virt. eigenvalues -- 3.96889 3.97956 3.99837 4.00911 4.03410 Alpha virt. eigenvalues -- 4.04256 4.04671 4.05486 4.07047 4.07478 Alpha virt. eigenvalues -- 4.08169 4.09387 4.10958 4.12898 4.13206 Alpha virt. eigenvalues -- 4.14455 4.16438 4.16753 4.20155 4.20411 Alpha virt. eigenvalues -- 4.21232 4.21854 4.23043 4.25198 4.26331 Alpha virt. eigenvalues -- 4.27443 4.29743 4.31947 4.32492 4.33255 Alpha virt. eigenvalues -- 4.36610 4.37967 4.40053 4.40531 4.42015 Alpha virt. eigenvalues -- 4.42884 4.44446 4.46185 4.48576 4.50037 Alpha virt. eigenvalues -- 4.52052 4.52794 4.54611 4.55989 4.58729 Alpha virt. eigenvalues -- 4.60135 4.60544 4.61556 4.62201 4.63408 Alpha virt. eigenvalues -- 4.64027 4.67411 4.69365 4.70288 4.71740 Alpha virt. eigenvalues -- 4.73370 4.74491 4.76881 4.77779 4.80149 Alpha virt. eigenvalues -- 4.83254 4.84785 4.85410 4.87349 4.90626 Alpha virt. eigenvalues -- 4.95236 4.95611 4.96580 4.97908 4.98043 Alpha virt. eigenvalues -- 4.99639 5.00916 5.01566 5.02547 5.04423 Alpha virt. eigenvalues -- 5.05510 5.06733 5.08494 5.10596 5.11067 Alpha virt. eigenvalues -- 5.11960 5.14695 5.16564 5.17568 5.19390 Alpha virt. eigenvalues -- 5.19936 5.22649 5.23469 5.25076 5.26666 Alpha virt. eigenvalues -- 5.28531 5.29179 5.30947 5.32858 5.36932 Alpha virt. eigenvalues -- 5.39298 5.41874 5.42889 5.44437 5.45124 Alpha virt. eigenvalues -- 5.48366 5.53158 5.55643 5.57882 5.58346 Alpha virt. eigenvalues -- 5.60629 5.63263 5.66171 5.66831 5.68243 Alpha virt. eigenvalues -- 5.72670 5.75237 5.79788 5.82279 5.88658 Alpha virt. eigenvalues -- 5.90043 5.91071 5.95170 5.96711 5.99651 Alpha virt. eigenvalues -- 6.00650 6.05082 6.09612 6.14688 6.19788 Alpha virt. eigenvalues -- 6.22514 6.27926 6.29341 6.31690 6.36275 Alpha virt. eigenvalues -- 6.38951 6.41404 6.42508 6.46621 6.48620 Alpha virt. eigenvalues -- 6.50246 6.55145 6.55635 6.59202 6.59651 Alpha virt. eigenvalues -- 6.62848 6.66912 6.68779 6.69846 6.72774 Alpha virt. eigenvalues -- 6.75483 6.79451 6.82175 6.83145 6.88078 Alpha virt. eigenvalues -- 6.90668 6.94659 6.96056 6.98322 7.02447 Alpha virt. eigenvalues -- 7.03690 7.05448 7.06353 7.11444 7.11951 Alpha virt. eigenvalues -- 7.12381 7.16448 7.18270 7.24222 7.25504 Alpha virt. eigenvalues -- 7.26882 7.35957 7.36879 7.42942 7.51601 Alpha virt. eigenvalues -- 7.56086 7.59486 7.61932 7.73522 7.83568 Alpha virt. eigenvalues -- 7.86169 7.98915 8.03669 8.23096 8.35560 Alpha virt. eigenvalues -- 8.45470 14.38057 15.18213 15.35965 15.76650 Alpha virt. eigenvalues -- 17.17576 17.74953 18.06844 18.77986 19.07079 Beta occ. eigenvalues -- -19.32501 -19.32341 -19.31778 -19.29431 -10.36019 Beta occ. eigenvalues -- -10.35756 -10.30557 -10.28851 -10.28224 -1.25127 Beta occ. eigenvalues -- -1.23369 -1.03767 -0.97490 -0.89063 -0.84742 Beta occ. eigenvalues -- -0.79777 -0.70086 -0.68837 -0.65145 -0.61334 Beta occ. eigenvalues -- -0.58417 -0.57603 -0.54780 -0.53494 -0.52354 Beta occ. eigenvalues -- -0.50113 -0.48863 -0.48354 -0.46374 -0.45807 Beta occ. eigenvalues -- -0.44808 -0.43222 -0.40512 -0.40083 -0.36601 Beta occ. eigenvalues -- -0.33002 Beta virt. eigenvalues -- -0.03967 0.02457 0.03465 0.03592 0.04253 Beta virt. eigenvalues -- 0.05400 0.05487 0.05697 0.06286 0.06758 Beta virt. eigenvalues -- 0.07884 0.08158 0.09097 0.10078 0.11012 Beta virt. eigenvalues -- 0.11224 0.11353 0.11843 0.12524 0.12741 Beta virt. eigenvalues -- 0.13298 0.13681 0.14336 0.14575 0.15028 Beta virt. eigenvalues -- 0.15284 0.15332 0.15845 0.16667 0.17848 Beta virt. eigenvalues -- 0.17965 0.18475 0.19194 0.20109 0.20422 Beta virt. eigenvalues -- 0.21337 0.21875 0.21998 0.22335 0.22916 Beta virt. eigenvalues -- 0.23512 0.24038 0.24345 0.24536 0.24995 Beta virt. eigenvalues -- 0.25303 0.26086 0.26523 0.27488 0.27780 Beta virt. eigenvalues -- 0.27968 0.28342 0.29129 0.29871 0.30408 Beta virt. eigenvalues -- 0.30799 0.31705 0.32138 0.32511 0.33216 Beta virt. eigenvalues -- 0.33948 0.34316 0.35113 0.35565 0.35879 Beta virt. eigenvalues -- 0.36298 0.36863 0.37486 0.37715 0.37779 Beta virt. eigenvalues -- 0.38834 0.39064 0.39775 0.40195 0.40337 Beta virt. eigenvalues -- 0.40868 0.41168 0.41799 0.42016 0.42510 Beta virt. eigenvalues -- 0.42960 0.43117 0.43560 0.44013 0.44626 Beta virt. eigenvalues -- 0.45158 0.45768 0.45979 0.46583 0.47275 Beta virt. eigenvalues -- 0.47930 0.48409 0.48657 0.49020 0.49685 Beta virt. eigenvalues -- 0.50474 0.51066 0.52139 0.52601 0.53012 Beta virt. eigenvalues -- 0.53183 0.53604 0.54266 0.55054 0.55138 Beta virt. eigenvalues -- 0.55521 0.56255 0.57147 0.57536 0.57674 Beta virt. eigenvalues -- 0.58440 0.58884 0.59446 0.59917 0.60327 Beta virt. eigenvalues -- 0.61490 0.62665 0.62734 0.63172 0.63685 Beta virt. eigenvalues -- 0.65028 0.65402 0.66308 0.67385 0.68418 Beta virt. eigenvalues -- 0.69708 0.70165 0.71688 0.71757 0.72990 Beta virt. eigenvalues -- 0.73637 0.74582 0.75564 0.76268 0.76630 Beta virt. eigenvalues -- 0.77346 0.78378 0.79180 0.79295 0.80541 Beta virt. eigenvalues -- 0.80693 0.80971 0.81737 0.82095 0.82382 Beta virt. eigenvalues -- 0.83548 0.83959 0.84795 0.85760 0.86181 Beta virt. eigenvalues -- 0.86938 0.87310 0.88240 0.88530 0.89584 Beta virt. eigenvalues -- 0.90369 0.90511 0.91327 0.91667 0.92310 Beta virt. eigenvalues -- 0.92555 0.93767 0.94271 0.94665 0.95031 Beta virt. eigenvalues -- 0.96409 0.96863 0.97527 0.97738 0.98872 Beta virt. eigenvalues -- 0.99030 0.99990 1.00631 1.01262 1.01795 Beta virt. eigenvalues -- 1.02668 1.03463 1.03704 1.03969 1.04657 Beta virt. eigenvalues -- 1.05173 1.05736 1.06956 1.07255 1.08237 Beta virt. eigenvalues -- 1.09459 1.09825 1.10336 1.11010 1.11326 Beta virt. eigenvalues -- 1.12533 1.12816 1.13580 1.14600 1.15022 Beta virt. eigenvalues -- 1.15289 1.16164 1.16497 1.17749 1.18330 Beta virt. eigenvalues -- 1.19561 1.19955 1.20320 1.20742 1.21848 Beta virt. eigenvalues -- 1.22858 1.23533 1.24237 1.24407 1.25866 Beta virt. eigenvalues -- 1.27081 1.27415 1.27989 1.29564 1.29739 Beta virt. eigenvalues -- 1.30819 1.31996 1.32751 1.33315 1.34451 Beta virt. eigenvalues -- 1.34781 1.36085 1.36852 1.37255 1.38552 Beta virt. eigenvalues -- 1.39779 1.40155 1.41135 1.41415 1.42199 Beta virt. eigenvalues -- 1.42737 1.43707 1.45126 1.46052 1.46695 Beta virt. eigenvalues -- 1.47398 1.48794 1.49423 1.49890 1.50817 Beta virt. eigenvalues -- 1.51063 1.51806 1.53203 1.53515 1.54002 Beta virt. eigenvalues -- 1.54782 1.55589 1.56292 1.57696 1.57698 Beta virt. eigenvalues -- 1.58240 1.59114 1.59859 1.59997 1.61331 Beta virt. eigenvalues -- 1.62211 1.62752 1.63331 1.64499 1.64649 Beta virt. eigenvalues -- 1.65369 1.66126 1.66553 1.67632 1.69285 Beta virt. eigenvalues -- 1.69371 1.69900 1.70640 1.71166 1.72172 Beta virt. eigenvalues -- 1.73039 1.73451 1.73617 1.74562 1.75867 Beta virt. eigenvalues -- 1.76772 1.77111 1.78147 1.79676 1.79987 Beta virt. eigenvalues -- 1.81328 1.82237 1.82439 1.83331 1.84303 Beta virt. eigenvalues -- 1.85669 1.86626 1.87183 1.88600 1.89138 Beta virt. eigenvalues -- 1.90883 1.91262 1.93123 1.93682 1.93926 Beta virt. eigenvalues -- 1.95050 1.95834 1.96863 1.98368 2.00742 Beta virt. eigenvalues -- 2.01137 2.01621 2.04154 2.04994 2.06302 Beta virt. eigenvalues -- 2.07055 2.08401 2.08927 2.11051 2.11993 Beta virt. eigenvalues -- 2.12276 2.13155 2.14082 2.15052 2.15675 Beta virt. eigenvalues -- 2.16903 2.17316 2.18624 2.20076 2.20985 Beta virt. eigenvalues -- 2.21491 2.23043 2.24758 2.25595 2.26519 Beta virt. eigenvalues -- 2.26889 2.29033 2.29580 2.31006 2.33062 Beta virt. eigenvalues -- 2.34748 2.36045 2.37070 2.38592 2.40984 Beta virt. eigenvalues -- 2.41632 2.42561 2.43758 2.44648 2.46089 Beta virt. eigenvalues -- 2.48271 2.49919 2.50532 2.52299 2.52925 Beta virt. eigenvalues -- 2.55375 2.56544 2.56811 2.58682 2.60245 Beta virt. eigenvalues -- 2.61695 2.65024 2.65381 2.66011 2.68724 Beta virt. eigenvalues -- 2.68955 2.69808 2.72184 2.74286 2.75064 Beta virt. eigenvalues -- 2.76176 2.78882 2.80643 2.81612 2.84860 Beta virt. eigenvalues -- 2.87911 2.88739 2.89135 2.90832 2.91809 Beta virt. eigenvalues -- 2.93632 2.96022 2.97531 3.00662 3.02161 Beta virt. eigenvalues -- 3.03063 3.05008 3.06796 3.08330 3.11534 Beta virt. eigenvalues -- 3.14891 3.16410 3.17426 3.21243 3.23196 Beta virt. eigenvalues -- 3.23833 3.25458 3.27406 3.28102 3.28969 Beta virt. eigenvalues -- 3.29853 3.31014 3.33336 3.35287 3.36473 Beta virt. eigenvalues -- 3.37308 3.38290 3.39902 3.41161 3.43172 Beta virt. eigenvalues -- 3.45080 3.45569 3.46883 3.48573 3.49573 Beta virt. eigenvalues -- 3.49620 3.51383 3.51467 3.53479 3.55296 Beta virt. eigenvalues -- 3.56197 3.57676 3.58473 3.60063 3.61863 Beta virt. eigenvalues -- 3.63083 3.64296 3.64876 3.66220 3.67048 Beta virt. eigenvalues -- 3.68308 3.70718 3.71262 3.73914 3.74377 Beta virt. eigenvalues -- 3.75954 3.77101 3.78271 3.79656 3.80020 Beta virt. eigenvalues -- 3.81239 3.84397 3.84970 3.85768 3.88295 Beta virt. eigenvalues -- 3.89589 3.89760 3.91383 3.93551 3.94974 Beta virt. eigenvalues -- 3.96842 3.97137 3.98356 4.00084 4.01059 Beta virt. eigenvalues -- 4.03708 4.04651 4.05099 4.05623 4.07223 Beta virt. eigenvalues -- 4.07691 4.08377 4.09843 4.11234 4.13238 Beta virt. eigenvalues -- 4.13401 4.15064 4.16675 4.17235 4.20305 Beta virt. eigenvalues -- 4.20629 4.21670 4.22115 4.23499 4.25538 Beta virt. eigenvalues -- 4.26622 4.27639 4.30110 4.32175 4.32917 Beta virt. eigenvalues -- 4.33475 4.36906 4.38146 4.40288 4.40717 Beta virt. eigenvalues -- 4.42391 4.43186 4.44639 4.46326 4.48785 Beta virt. eigenvalues -- 4.50308 4.52285 4.53014 4.54937 4.56556 Beta virt. eigenvalues -- 4.58935 4.60389 4.60722 4.61680 4.62398 Beta virt. eigenvalues -- 4.63550 4.64301 4.67716 4.69561 4.70488 Beta virt. eigenvalues -- 4.71949 4.73613 4.74775 4.77153 4.77992 Beta virt. eigenvalues -- 4.80392 4.83421 4.85017 4.85739 4.87625 Beta virt. eigenvalues -- 4.90830 4.95744 4.95898 4.96891 4.98074 Beta virt. eigenvalues -- 4.98318 4.99952 5.01141 5.01749 5.02830 Beta virt. eigenvalues -- 5.04667 5.05752 5.07117 5.08603 5.10796 Beta virt. eigenvalues -- 5.11324 5.12338 5.15157 5.16640 5.17620 Beta virt. eigenvalues -- 5.19645 5.20220 5.22863 5.23662 5.25245 Beta virt. eigenvalues -- 5.26946 5.28788 5.29446 5.31118 5.33115 Beta virt. eigenvalues -- 5.37148 5.39566 5.42096 5.43233 5.44654 Beta virt. eigenvalues -- 5.45365 5.48731 5.53211 5.55938 5.58067 Beta virt. eigenvalues -- 5.58561 5.61012 5.63644 5.66545 5.67078 Beta virt. eigenvalues -- 5.68622 5.73228 5.75509 5.80400 5.83239 Beta virt. eigenvalues -- 5.88903 5.90311 5.91388 5.95307 5.96915 Beta virt. eigenvalues -- 5.99974 6.01015 6.05226 6.09776 6.14865 Beta virt. eigenvalues -- 6.19977 6.23008 6.28193 6.29458 6.32271 Beta virt. eigenvalues -- 6.36981 6.39351 6.41868 6.42861 6.47308 Beta virt. eigenvalues -- 6.49012 6.50334 6.55274 6.56169 6.59351 Beta virt. eigenvalues -- 6.59872 6.63944 6.67481 6.69812 6.70553 Beta virt. eigenvalues -- 6.73050 6.75906 6.79559 6.82588 6.83269 Beta virt. eigenvalues -- 6.88283 6.92505 6.94846 6.96094 6.98442 Beta virt. eigenvalues -- 7.03025 7.04297 7.05936 7.07665 7.11972 Beta virt. eigenvalues -- 7.12631 7.13580 7.16816 7.19005 7.24510 Beta virt. eigenvalues -- 7.27043 7.28131 7.36049 7.37857 7.44274 Beta virt. eigenvalues -- 7.52332 7.57075 7.60560 7.62817 7.73549 Beta virt. eigenvalues -- 7.83916 7.87201 8.01250 8.05068 8.23107 Beta virt. eigenvalues -- 8.35576 8.45997 14.39439 15.18496 15.35988 Beta virt. eigenvalues -- 15.76662 17.18062 17.75001 18.06916 18.78234 Beta virt. eigenvalues -- 19.07449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.255069 0.380722 0.364821 0.468066 -0.369003 -0.114458 2 H 0.380722 0.417680 -0.006867 -0.007051 -0.018680 -0.002828 3 H 0.364821 -0.006867 0.368005 -0.013105 0.011985 0.007621 4 H 0.468066 -0.007051 -0.013105 0.408489 -0.067637 -0.028257 5 C -0.369003 -0.018680 0.011985 -0.067637 5.904760 0.352227 6 H -0.114458 -0.002828 0.007621 -0.028257 0.352227 0.543392 7 C 0.107421 -0.042857 -0.002349 -0.007819 -0.274238 -0.035692 8 H -0.023594 0.002855 -0.012167 -0.000603 0.007527 -0.017672 9 C -0.048271 -0.003690 0.007956 -0.003330 0.143996 0.006936 10 H 0.007942 0.000662 -0.000115 0.000994 -0.008674 -0.010504 11 H -0.000743 -0.000270 -0.000890 0.000127 -0.027827 0.008241 12 C -0.011330 -0.000911 -0.000901 -0.000738 -0.008377 0.003821 13 H -0.000815 -0.000413 -0.000268 0.000134 0.007585 0.000772 14 H 0.000363 -0.000049 0.000172 -0.000084 -0.002790 -0.001060 15 H -0.000012 -0.000017 -0.000070 -0.000029 -0.004820 0.000807 16 O 0.069617 0.013456 -0.003139 0.017414 -0.146226 -0.111309 17 O -0.021278 -0.003424 0.000667 -0.002311 -0.062920 0.038938 18 H 0.001670 -0.000956 -0.000525 -0.000170 -0.002238 0.000291 19 O 0.019160 0.005907 0.005928 0.008958 0.009121 -0.015461 20 O 0.000096 0.001726 -0.003523 -0.000317 0.010949 -0.000254 7 8 9 10 11 12 1 C 0.107421 -0.023594 -0.048271 0.007942 -0.000743 -0.011330 2 H -0.042857 0.002855 -0.003690 0.000662 -0.000270 -0.000911 3 H -0.002349 -0.012167 0.007956 -0.000115 -0.000890 -0.000901 4 H -0.007819 -0.000603 -0.003330 0.000994 0.000127 -0.000738 5 C -0.274238 0.007527 0.143996 -0.008674 -0.027827 -0.008377 6 H -0.035692 -0.017672 0.006936 -0.010504 0.008241 0.003821 7 C 6.141334 0.133793 -0.248607 0.008072 -0.050252 -0.041051 8 H 0.133793 0.616551 -0.040890 -0.059638 0.028165 0.021575 9 C -0.248607 -0.040890 6.463079 0.322855 0.145216 -0.108158 10 H 0.008072 -0.059638 0.322855 0.661825 -0.128210 -0.101752 11 H -0.050252 0.028165 0.145216 -0.128210 0.486684 0.029050 12 C -0.041051 0.021575 -0.108158 -0.101752 0.029050 5.930676 13 H -0.032404 0.002077 0.015990 -0.006819 0.008084 0.308218 14 H 0.019414 -0.004089 -0.056959 0.001328 -0.019672 0.486370 15 H -0.008220 0.004771 0.002304 -0.007570 0.007027 0.370239 16 O 0.053270 0.011186 0.075522 0.006726 0.011293 -0.000086 17 O 0.080688 -0.009278 -0.240886 -0.020461 0.061901 0.001526 18 H 0.006637 0.025534 -0.018931 -0.002036 0.001036 0.002630 19 O -0.151089 -0.079214 -0.003172 -0.003732 0.020502 0.020848 20 O -0.145850 0.020945 0.055028 0.013152 -0.003922 -0.026366 13 14 15 16 17 18 1 C -0.000815 0.000363 -0.000012 0.069617 -0.021278 0.001670 2 H -0.000413 -0.000049 -0.000017 0.013456 -0.003424 -0.000956 3 H -0.000268 0.000172 -0.000070 -0.003139 0.000667 -0.000525 4 H 0.000134 -0.000084 -0.000029 0.017414 -0.002311 -0.000170 5 C 0.007585 -0.002790 -0.004820 -0.146226 -0.062920 -0.002238 6 H 0.000772 -0.001060 0.000807 -0.111309 0.038938 0.000291 7 C -0.032404 0.019414 -0.008220 0.053270 0.080688 0.006637 8 H 0.002077 -0.004089 0.004771 0.011186 -0.009278 0.025534 9 C 0.015990 -0.056959 0.002304 0.075522 -0.240886 -0.018931 10 H -0.006819 0.001328 -0.007570 0.006726 -0.020461 -0.002036 11 H 0.008084 -0.019672 0.007027 0.011293 0.061901 0.001036 12 C 0.308218 0.486370 0.370239 -0.000086 0.001526 0.002630 13 H 0.353495 -0.010794 0.000100 -0.000678 -0.005373 0.001144 14 H -0.010794 0.456116 -0.014031 0.001137 0.001047 -0.000750 15 H 0.000100 -0.014031 0.355340 -0.000474 0.000254 0.002310 16 O -0.000678 0.001137 -0.000474 8.765438 -0.267024 0.000610 17 O -0.005373 0.001047 0.000254 -0.267024 8.973860 0.000010 18 H 0.001144 -0.000750 0.002310 0.000610 0.000010 0.754154 19 O 0.036378 -0.003916 -0.002017 -0.018632 0.006094 0.016404 20 O -0.011988 0.002141 -0.018944 -0.006396 -0.000278 0.081866 19 20 1 C 0.019160 0.000096 2 H 0.005907 0.001726 3 H 0.005928 -0.003523 4 H 0.008958 -0.000317 5 C 0.009121 0.010949 6 H -0.015461 -0.000254 7 C -0.151089 -0.145850 8 H -0.079214 0.020945 9 C -0.003172 0.055028 10 H -0.003732 0.013152 11 H 0.020502 -0.003922 12 C 0.020848 -0.026366 13 H 0.036378 -0.011988 14 H -0.003916 0.002141 15 H -0.002017 -0.018944 16 O -0.018632 -0.006396 17 O 0.006094 -0.000278 18 H 0.016404 0.081866 19 O 8.836687 -0.200505 20 O -0.200505 8.521198 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024839 -0.000692 -0.007840 0.009872 -0.041918 -0.000523 2 H -0.000692 0.000266 0.000418 -0.000147 -0.002521 0.000291 3 H -0.007840 0.000418 0.002279 -0.002693 0.012525 -0.000184 4 H 0.009872 -0.000147 -0.002693 0.004817 -0.019184 -0.000021 5 C -0.041918 -0.002521 0.012525 -0.019184 0.137127 -0.005519 6 H -0.000523 0.000291 -0.000184 -0.000021 -0.005519 0.001029 7 C 0.021818 0.003402 -0.005568 0.005681 -0.053600 0.009342 8 H -0.003926 -0.000255 0.001052 -0.000162 0.001649 -0.000842 9 C -0.016678 -0.001787 0.002261 -0.002503 0.054654 -0.008276 10 H -0.001654 -0.000193 0.000297 -0.000228 0.006322 -0.001453 11 H 0.001326 -0.000014 -0.000405 0.000360 -0.008062 -0.000813 12 C -0.000908 0.000013 0.000130 -0.000050 0.002112 -0.000111 13 H -0.000268 -0.000065 0.000059 -0.000044 0.000973 -0.000094 14 H 0.000032 0.000020 0.000000 -0.000001 -0.000335 -0.000070 15 H -0.000070 0.000000 0.000000 -0.000006 -0.000083 0.000062 16 O 0.003781 -0.000303 -0.000827 0.004279 -0.018222 -0.003166 17 O 0.008450 0.000965 -0.000561 0.000243 -0.018090 0.006334 18 H -0.000149 0.000015 0.000090 -0.000016 0.000663 0.000034 19 O 0.003429 -0.000032 -0.001011 0.000557 -0.007255 0.000150 20 O 0.000877 -0.000065 -0.000010 0.000027 -0.002211 -0.000091 7 8 9 10 11 12 1 C 0.021818 -0.003926 -0.016678 -0.001654 0.001326 -0.000908 2 H 0.003402 -0.000255 -0.001787 -0.000193 -0.000014 0.000013 3 H -0.005568 0.001052 0.002261 0.000297 -0.000405 0.000130 4 H 0.005681 -0.000162 -0.002503 -0.000228 0.000360 -0.000050 5 C -0.053600 0.001649 0.054654 0.006322 -0.008062 0.002112 6 H 0.009342 -0.000842 -0.008276 -0.001453 -0.000813 -0.000111 7 C 0.055984 0.014820 -0.133043 -0.014763 0.009137 -0.003820 8 H 0.014820 0.020679 0.000050 0.003939 -0.002651 0.000764 9 C -0.133043 0.000050 0.764153 0.038832 -0.004696 0.001585 10 H -0.014763 0.003939 0.038832 -0.028038 0.000935 0.008709 11 H 0.009137 -0.002651 -0.004696 0.000935 -0.093462 -0.001425 12 C -0.003820 0.000764 0.001585 0.008709 -0.001425 -0.003452 13 H -0.002024 0.000154 0.002989 -0.000039 0.000559 0.001555 14 H 0.001638 0.000155 -0.001654 -0.001271 0.001615 -0.003066 15 H 0.001780 0.000062 -0.005998 0.000876 -0.000211 0.013194 16 O -0.019893 0.000874 0.045935 0.004165 -0.003923 0.000624 17 O 0.062001 0.000316 -0.161781 -0.014739 -0.022288 -0.003489 18 H -0.001075 0.000316 0.000158 0.000065 -0.000040 0.000178 19 O 0.006677 -0.001214 -0.002169 -0.000633 0.000380 0.000241 20 O 0.004262 -0.001560 -0.000590 -0.000434 0.000513 -0.001127 13 14 15 16 17 18 1 C -0.000268 0.000032 -0.000070 0.003781 0.008450 -0.000149 2 H -0.000065 0.000020 0.000000 -0.000303 0.000965 0.000015 3 H 0.000059 0.000000 0.000000 -0.000827 -0.000561 0.000090 4 H -0.000044 -0.000001 -0.000006 0.004279 0.000243 -0.000016 5 C 0.000973 -0.000335 -0.000083 -0.018222 -0.018090 0.000663 6 H -0.000094 -0.000070 0.000062 -0.003166 0.006334 0.000034 7 C -0.002024 0.001638 0.001780 -0.019893 0.062001 -0.001075 8 H 0.000154 0.000155 0.000062 0.000874 0.000316 0.000316 9 C 0.002989 -0.001654 -0.005998 0.045935 -0.161781 0.000158 10 H -0.000039 -0.001271 0.000876 0.004165 -0.014739 0.000065 11 H 0.000559 0.001615 -0.000211 -0.003923 -0.022288 -0.000040 12 C 0.001555 -0.003066 0.013194 0.000624 -0.003489 0.000178 13 H 0.003115 0.000052 0.000865 0.000633 -0.001801 0.000047 14 H 0.000052 0.006995 -0.001396 -0.000788 0.002247 -0.000006 15 H 0.000865 -0.001396 0.015596 -0.000287 0.000851 0.000088 16 O 0.000633 -0.000788 -0.000287 0.103416 -0.046653 0.000050 17 O -0.001801 0.002247 0.000851 -0.046653 0.587462 -0.000065 18 H 0.000047 -0.000006 0.000088 0.000050 -0.000065 -0.000816 19 O 0.000009 -0.000106 0.000546 0.000340 0.000974 -0.000382 20 O -0.000127 0.000262 -0.001035 -0.000435 0.000810 0.000980 19 20 1 C 0.003429 0.000877 2 H -0.000032 -0.000065 3 H -0.001011 -0.000010 4 H 0.000557 0.000027 5 C -0.007255 -0.002211 6 H 0.000150 -0.000091 7 C 0.006677 0.004262 8 H -0.001214 -0.001560 9 C -0.002169 -0.000590 10 H -0.000633 -0.000434 11 H 0.000380 0.000513 12 C 0.000241 -0.001127 13 H 0.000009 -0.000127 14 H -0.000106 0.000262 15 H 0.000546 -0.001035 16 O 0.000340 -0.000435 17 O 0.000974 0.000810 18 H -0.000382 0.000980 19 O 0.000048 0.000054 20 O 0.000054 0.000054 Mulliken charges and spin densities: 1 2 1 C -1.085444 -0.000202 2 H 0.265004 -0.000683 3 H 0.276763 0.000011 4 H 0.227268 0.000779 5 C 0.545279 0.039027 6 H 0.374450 -0.003918 7 C 0.489799 -0.037243 8 H 0.372165 0.034220 9 C -0.465988 0.571443 10 H 0.325953 0.000697 11 H 0.424458 -0.123166 12 C -0.875284 0.011656 13 H 0.335576 0.006549 14 H 0.146106 0.004323 15 H 0.313053 0.024833 16 O -0.471705 0.069599 17 O -0.531754 0.401186 18 H 0.131309 0.000135 19 O -0.508250 0.000601 20 O -0.288759 0.000152 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.316408 -0.000094 5 C 0.919730 0.035108 7 C 0.861964 -0.003022 9 C -0.140035 0.572140 12 C -0.080549 0.047361 16 O -0.471705 0.069599 17 O -0.107296 0.278020 19 O -0.508250 0.000601 20 O -0.157451 0.000288 Electronic spatial extent (au): = 1278.6619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1380 Y= -2.7248 Z= 2.7389 Tot= 4.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3579 YY= -50.8759 ZZ= -55.0869 XY= 4.1227 XZ= -1.4511 YZ= 0.8569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2510 YY= 3.2310 ZZ= -0.9800 XY= 4.1227 XZ= -1.4511 YZ= 0.8569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0181 YYY= -30.6785 ZZZ= -2.4668 XYY= 18.8205 XXY= -8.9605 XXZ= 2.2973 XZZ= 0.5650 YZZ= -1.3040 YYZ= 0.4897 XYZ= -1.7146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.6989 YYYY= -548.8863 ZZZZ= -147.8718 XXXY= -16.5149 XXXZ= -0.7912 YYYX= -47.6797 YYYZ= 8.4134 ZZZX= 0.2768 ZZZY= 2.1642 XXYY= -230.9708 XXZZ= -170.4505 YYZZ= -127.1860 XXYZ= 1.7994 YYXZ= -1.7535 ZZXY= -5.6596 N-N= 5.166068806959D+02 E-N=-2.200377735511D+03 KE= 4.949784463036D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00072 -0.80937 -0.28880 -0.26998 2 H(1) 0.00003 0.15174 0.05414 0.05061 3 H(1) -0.00018 -0.79168 -0.28249 -0.26408 4 H(1) 0.00016 0.71230 0.25417 0.23760 5 C(13) 0.00034 0.38649 0.13791 0.12892 6 H(1) 0.00006 0.27255 0.09725 0.09091 7 C(13) -0.00289 -3.25384 -1.16105 -1.08536 8 H(1) 0.01599 71.45258 25.49606 23.83401 9 C(13) 0.07153 80.41032 28.69240 26.82200 10 H(1) -0.00387 -17.31746 -6.17930 -5.77648 11 H(1) -0.02167 -96.84325 -34.55608 -32.30343 12 C(13) -0.00691 -7.76550 -2.77092 -2.59029 13 H(1) 0.00317 14.16457 5.05427 4.72479 14 H(1) 0.00291 12.98657 4.63393 4.33185 15 H(1) 0.01854 82.86066 29.56674 27.63934 16 O(17) 0.01967 -11.92499 -4.25513 -3.97775 17 O(17) 0.04048 -24.54133 -8.75696 -8.18611 18 H(1) -0.00004 -0.18288 -0.06526 -0.06100 19 O(17) -0.00094 0.57053 0.20358 0.19031 20 O(17) 0.00157 -0.95347 -0.34022 -0.31804 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001316 0.004768 -0.003452 2 Atom -0.001441 0.003512 -0.002071 3 Atom -0.000590 0.002568 -0.001978 4 Atom 0.000560 0.001711 -0.002271 5 Atom 0.035148 -0.012530 -0.022617 6 Atom 0.000540 -0.002103 0.001563 7 Atom -0.001203 0.016593 -0.015389 8 Atom -0.006457 0.005656 0.000800 9 Atom 0.124954 -0.019729 -0.105226 10 Atom -0.022042 -0.014969 0.037011 11 Atom 0.138456 -0.068136 -0.070320 12 Atom 0.029020 -0.015042 -0.013978 13 Atom 0.001633 -0.006627 0.004995 14 Atom 0.005911 -0.000049 -0.005861 15 Atom 0.008716 -0.004607 -0.004110 16 Atom 0.444854 -0.236716 -0.208138 17 Atom 1.578372 -0.759589 -0.818783 18 Atom -0.001027 0.002594 -0.001567 19 Atom 0.001584 0.001097 -0.002681 20 Atom -0.000659 0.002007 -0.001348 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003376 0.000188 -0.001210 2 Atom 0.001735 0.000935 0.001587 3 Atom 0.002051 -0.000049 -0.001090 4 Atom 0.003073 -0.000121 -0.000661 5 Atom -0.008946 0.021090 -0.009183 6 Atom 0.003305 -0.004750 -0.005537 7 Atom -0.020348 0.012961 -0.010324 8 Atom 0.001223 -0.000693 -0.006001 9 Atom -0.386545 0.331961 -0.272547 10 Atom -0.018490 0.006688 0.022718 11 Atom -0.093316 0.107826 -0.041668 12 Atom -0.008414 -0.001573 -0.002198 13 Atom -0.002169 -0.009127 0.001664 14 Atom 0.008938 -0.002975 -0.003104 15 Atom -0.003355 -0.000183 -0.002568 16 Atom -0.052932 -0.007965 -0.031499 17 Atom -0.668202 0.535266 -0.131824 18 Atom -0.001603 -0.000445 0.001056 19 Atom 0.001050 0.001166 0.007880 20 Atom -0.003566 -0.005077 0.002995 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.530 -0.189 -0.177 -0.4262 0.2844 0.8588 1 C(13) Bbb -0.0024 -0.326 -0.116 -0.109 0.8126 -0.2967 0.5016 Bcc 0.0064 0.856 0.305 0.286 0.3974 0.9116 -0.1046 Baa -0.0028 -1.475 -0.526 -0.492 -0.5058 -0.0774 0.8592 2 H(1) Bbb -0.0018 -0.952 -0.340 -0.317 0.8065 -0.3959 0.4391 Bcc 0.0045 2.426 0.866 0.809 0.3062 0.9150 0.2626 Baa -0.0024 -1.274 -0.455 -0.425 -0.3664 0.3420 0.8653 3 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 0.8292 -0.3019 0.4704 Bcc 0.0038 2.002 0.715 0.668 0.4221 0.8899 -0.1729 Baa -0.0025 -1.347 -0.481 -0.449 -0.3558 0.3907 0.8490 4 H(1) Bbb -0.0018 -0.955 -0.341 -0.318 0.6879 -0.5055 0.5209 Bcc 0.0043 2.302 0.821 0.768 0.6327 0.7693 -0.0889 Baa -0.0316 -4.234 -1.511 -1.412 -0.2451 0.3256 0.9132 5 C(13) Bbb -0.0128 -1.713 -0.611 -0.571 0.2842 0.9247 -0.2534 Bcc 0.0443 5.947 2.122 1.984 0.9269 -0.1974 0.3192 Baa -0.0061 -3.258 -1.162 -1.087 0.0269 0.8025 0.5961 6 H(1) Bbb -0.0033 -1.736 -0.619 -0.579 0.8357 -0.3452 0.4271 Bcc 0.0094 4.994 1.782 1.666 -0.5486 -0.4866 0.6799 Baa -0.0232 -3.109 -1.109 -1.037 -0.5522 -0.0668 0.8311 7 C(13) Bbb -0.0117 -1.571 -0.561 -0.524 0.6282 0.6221 0.4674 Bcc 0.0349 4.681 1.670 1.561 -0.5482 0.7801 -0.3015 Baa -0.0066 -3.511 -1.253 -1.171 0.9958 -0.0893 0.0209 8 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 0.0324 0.5558 0.8307 Bcc 0.0098 5.241 1.870 1.748 0.0858 0.8265 -0.5563 Baa -0.3424 -45.946 -16.395 -15.326 0.7251 0.3882 -0.5688 9 C(13) Bbb -0.3382 -45.386 -16.195 -15.139 0.1321 0.7322 0.6682 Bcc 0.6806 91.332 32.590 30.465 0.6758 -0.5597 0.4796 Baa -0.0424 -22.647 -8.081 -7.554 0.6939 0.6748 -0.2513 10 H(1) Bbb -0.0031 -1.652 -0.589 -0.551 0.7201 -0.6484 0.2472 Bcc 0.0455 24.299 8.670 8.105 -0.0038 0.3525 0.9358 Baa -0.1163 -62.050 -22.141 -20.698 -0.3404 0.1443 0.9291 11 H(1) Bbb -0.1040 -55.513 -19.808 -18.517 0.3636 0.9315 -0.0115 Bcc 0.2203 117.562 41.949 39.215 0.8672 -0.3339 0.3696 Baa -0.0181 -2.425 -0.865 -0.809 0.1674 0.8402 0.5159 12 C(13) Bbb -0.0125 -1.682 -0.600 -0.561 -0.0712 -0.5116 0.8563 Bcc 0.0306 4.106 1.465 1.370 0.9833 -0.1800 -0.0258 Baa -0.0073 -3.876 -1.383 -1.293 0.3982 0.9006 0.1742 13 H(1) Bbb -0.0057 -3.037 -1.084 -1.013 0.6597 -0.4131 0.6277 Bcc 0.0130 6.913 2.467 2.306 -0.6373 0.1351 0.7587 Baa -0.0074 -3.959 -1.413 -1.320 -0.2398 0.6092 0.7559 14 H(1) Bbb -0.0059 -3.131 -1.117 -1.044 0.5683 -0.5432 0.6181 Bcc 0.0133 7.090 2.530 2.365 0.7871 0.5778 -0.2159 Baa -0.0074 -3.939 -1.406 -1.314 0.1677 0.7710 0.6144 15 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.1694 -0.5914 0.7884 Bcc 0.0095 5.083 1.814 1.696 0.9712 -0.2363 0.0315 Baa -0.2604 18.844 6.724 6.286 0.0697 0.8498 0.5225 16 O(17) Bbb -0.1886 13.644 4.869 4.551 -0.0329 -0.5216 0.8526 Bcc 0.4490 -32.488 -11.593 -10.837 0.9970 -0.0766 -0.0084 Baa -0.9446 68.351 24.389 22.800 0.3213 0.7358 -0.5961 17 O(17) Bbb -0.9243 66.881 23.865 22.309 0.0017 0.6290 0.7774 Bcc 1.8689 -135.232 -48.254 -45.109 0.9470 -0.2508 0.2009 Baa -0.0018 -0.980 -0.350 -0.327 0.2612 -0.1334 0.9560 18 H(1) Bbb -0.0016 -0.868 -0.310 -0.290 0.9006 0.3901 -0.1916 Bcc 0.0035 1.848 0.659 0.616 -0.3473 0.9111 0.2221 Baa -0.0089 0.644 0.230 0.215 -0.0256 -0.6171 0.7865 19 O(17) Bbb 0.0012 -0.087 -0.031 -0.029 0.9691 -0.2083 -0.1319 Bcc 0.0077 -0.557 -0.199 -0.186 0.2452 0.7588 0.6034 Baa -0.0061 0.442 0.158 0.147 0.6957 0.0411 0.7171 20 O(17) Bbb -0.0017 0.124 0.044 0.041 0.4269 0.7792 -0.4589 Bcc 0.0078 -0.565 -0.202 -0.189 -0.5776 0.6254 0.5246 --------------------------------------------------------------------------------- 1\1\GINC-NODE348\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\21-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.9726657348,-1.563755858,0.1297954909\H,-1.6791817488, -1.9483753777,-0.8439910018\H,-1.6851817161,-2.289686144,0.8900079301\ H,-3.0539545981,-1.4454838768,0.1539759318\C,-1.3032039871,-0.23605902 24,0.4075171705\H,-1.67806985,0.2028147619,1.337248425\C,0.2374024465, -0.3189146853,0.542442664\H,0.4459066228,-0.8841780043,1.4584854666\C, 0.843144165,1.0655283545,0.6275089157\H,0.8079255901,1.4619146524,1.64 12997569\H,-0.1558441881,1.7644557955,0.076712599\C,2.1031138305,1.380 131975,-0.1254918104\H,2.0282003803,1.0678598793,-1.1649911931\H,2.307 9442822,2.449055128,-0.0925545259\H,2.9574665237,0.8575370875,0.312438 1192\O,-1.6191990743,0.6373313172,-0.6585826916\O,-1.2860239829,1.9277 857034,-0.27078151\H,1.8317495886,-2.5173169799,-0.2307671179\O,0.7046 514594,-1.0705042939,-0.5641067032\O,2.000715991,-1.5699894123,-0.2390 999159\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8156827\S2=0.758331 \S2-1=0.\S2A=0.750039\RMSD=9.015e-09\RMSF=1.022e-05\Dipole=0.474648,-1 .0707646,1.0672515\Quadrupole=-1.8015175,2.5080067,-0.7064891,2.99722, -1.0632714,0.620009\PG=C01 [X(C5H11O4)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 4 days 1 hours 46 minutes 21.8 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 23:10:46 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9726657348,-1.563755858,0.1297954909 H,0,-1.6791817488,-1.9483753777,-0.8439910018 H,0,-1.6851817161,-2.289686144,0.8900079301 H,0,-3.0539545981,-1.4454838768,0.1539759318 C,0,-1.3032039871,-0.2360590224,0.4075171705 H,0,-1.67806985,0.2028147619,1.337248425 C,0,0.2374024465,-0.3189146853,0.542442664 H,0,0.4459066228,-0.8841780043,1.4584854666 C,0,0.843144165,1.0655283545,0.6275089157 H,0,0.8079255901,1.4619146524,1.6412997569 H,0,-0.1558441881,1.7644557955,0.076712599 C,0,2.1031138305,1.380131975,-0.1254918104 H,0,2.0282003803,1.0678598793,-1.1649911931 H,0,2.3079442822,2.449055128,-0.0925545259 H,0,2.9574665237,0.8575370875,0.3124381192 O,0,-1.6191990743,0.6373313172,-0.6585826916 O,0,-1.2860239829,1.9277857034,-0.27078151 H,0,1.8317495886,-2.5173169799,-0.2307671179 O,0,0.7046514594,-1.0705042939,-0.5641067032 O,0,2.000715991,-1.5699894123,-0.2390999159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5126 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5487 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4139 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5136 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4169 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5012 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1936 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.088 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.388 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9623 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4265 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5368 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0623 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8207 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6079 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8685 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8982 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8787 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.1606 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.7481 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.7502 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.4397 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.7264 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.8305 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.7368 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.7608 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3963 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.4391 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.3975 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.8567 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 119.9611 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 114.6952 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.1811 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.3924 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.7849 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.8819 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4207 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.0707 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.0575 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 100.4511 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.9035 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 100.7859 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.981 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.4099 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.4562 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.0803 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.5288 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.395 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.3675 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 173.9766 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.1573 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -67.5523 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 172.1921 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 48.3104 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.3309 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -64.9247 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 171.1936 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 172.1267 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.8712 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -72.0105 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.1213 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.0438 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.6657 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 83.2275 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -138.1122 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -34.8771 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 103.7833 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -156.786 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -18.1257 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -159.5512 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -44.7691 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 78.2249 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 49.538 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 170.49 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -69.8358 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -172.8969 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -51.9449 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 67.7293 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 52.2921 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 115.3344 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972666 -1.563756 0.129795 2 1 0 -1.679182 -1.948375 -0.843991 3 1 0 -1.685182 -2.289686 0.890008 4 1 0 -3.053955 -1.445484 0.153976 5 6 0 -1.303204 -0.236059 0.407517 6 1 0 -1.678070 0.202815 1.337248 7 6 0 0.237402 -0.318915 0.542443 8 1 0 0.445907 -0.884178 1.458485 9 6 0 0.843144 1.065528 0.627509 10 1 0 0.807926 1.461915 1.641300 11 1 0 -0.155844 1.764456 0.076713 12 6 0 2.103114 1.380132 -0.125492 13 1 0 2.028200 1.067860 -1.164991 14 1 0 2.307944 2.449055 -0.092555 15 1 0 2.957467 0.857537 0.312438 16 8 0 -1.619199 0.637331 -0.658583 17 8 0 -1.286024 1.927786 -0.270782 18 1 0 1.831750 -2.517317 -0.230767 19 8 0 0.704651 -1.070504 -0.564107 20 8 0 2.000716 -1.569989 -0.239100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 H 1.089745 1.767281 0.000000 4 H 1.088007 1.771677 1.768604 0.000000 5 C 1.512642 2.153987 2.143849 2.142923 0.000000 6 H 2.159977 3.063564 2.532318 2.451547 1.094319 7 C 2.569885 2.872392 2.775080 3.500442 1.548721 8 H 2.841960 3.309066 2.615369 3.777014 2.141023 9 C 3.884539 4.196553 4.209371 4.660128 2.519789 10 H 4.378472 4.898209 4.566676 5.057590 2.976945 11 H 3.792183 4.117447 4.408672 4.325359 2.329791 12 C 5.034245 5.089299 5.371218 5.887067 3.807778 13 H 4.960726 4.790136 5.411593 5.821071 3.907844 14 H 5.871602 5.983245 6.274245 6.631604 4.527726 15 H 5.495655 5.541568 5.638509 6.439425 4.399807 16 O 2.364585 2.593039 3.312087 2.656482 1.413942 17 O 3.580894 3.937990 4.392474 3.832094 2.267732 18 H 3.938637 3.609207 3.698210 5.016668 3.929310 19 O 2.809417 2.555710 3.051583 3.844915 2.381562 20 O 3.990474 3.748429 3.921567 5.071460 3.621239 6 7 8 9 10 6 H 0.000000 7 C 2.138446 0.000000 8 H 2.389043 1.096417 0.000000 9 C 2.757630 1.513553 2.156310 0.000000 10 H 2.803204 2.168948 2.380888 1.089098 0.000000 11 H 2.518897 2.170710 3.047402 1.337854 1.862342 12 C 4.221734 2.610321 3.222176 1.501169 2.192203 13 H 4.554772 2.836447 3.632731 2.148818 3.085388 14 H 4.793562 3.514544 4.121086 2.139691 2.496148 15 H 4.792400 2.972489 3.264189 2.147764 2.598398 16 O 2.043431 2.409116 3.325903 2.810786 3.443883 17 O 2.390603 2.833694 3.727880 2.466530 2.873624 18 H 4.709206 2.823609 2.727871 3.814546 4.515211 19 O 3.303612 1.416919 2.047571 2.449850 3.359707 20 O 4.377348 2.298972 2.401992 3.006150 3.761794 11 12 13 14 15 11 H 0.000000 12 C 2.300322 0.000000 13 H 2.607130 1.087973 0.000000 14 H 2.562729 1.088870 1.770897 0.000000 15 H 3.251272 1.093072 1.758001 1.766020 0.000000 16 O 1.988084 3.832956 3.707469 4.361787 4.683721 17 O 1.193623 3.436174 3.538809 3.635945 4.415064 18 H 4.730608 3.908303 3.710103 4.991064 3.598882 19 O 3.031188 2.855468 2.585623 3.896179 3.092062 20 O 3.983593 2.954083 2.795761 4.033433 2.666918 16 17 18 19 20 16 O 0.000000 17 O 1.388045 0.000000 18 H 4.695091 5.429646 0.000000 19 O 2.885465 3.610896 1.864063 0.000000 20 O 4.260518 4.799801 0.962314 1.426499 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 6 0 -2.002412 -1.526268 0.139568 2 1 0 -1.710264 -1.923181 -0.829676 3 1 0 -1.733405 -2.252146 0.906563 4 1 0 -3.081397 -1.387436 0.156128 5 6 0 -1.309670 -0.209532 0.412334 6 1 0 -1.681885 0.242852 1.336639 7 6 0 0.228233 -0.320511 0.557519 8 1 0 0.420355 -0.883170 1.478733 9 6 0 0.859528 1.052812 0.636846 10 1 0 0.825571 1.456894 1.647637 11 1 0 -0.122643 1.766595 0.074967 12 6 0 2.129841 1.338282 -0.110363 13 1 0 2.055438 1.020196 -1.148135 14 1 0 2.354655 2.403352 -0.083511 15 1 0 2.971437 0.802735 0.336528 16 8 0 -1.602506 0.662169 -0.661731 17 8 0 -1.247367 1.948792 -0.280750 18 1 0 1.785427 -2.553991 -0.190462 19 8 0 0.687984 -1.088531 -0.540858 20 8 0 1.972338 -1.610105 -0.204265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9842884 1.4557789 0.9476779 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 516.6185559835 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 = 516.6068806959 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.59D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts16.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 = 0.7583 S= 0.5042 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) = -497.815682675 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.78241629D+02 **** Warning!!: The largest beta MO coefficient is 0.93640295D+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= 8.57D+01 3.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D+01 3.97D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.07D-01 1.29D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-02 1.26D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-04 1.47D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-06 1.34D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-08 1.68D-05. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.29D-10 1.14D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.51D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.04D-14 1.38D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 89.49 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 -- -19.32500 -19.32343 -19.31978 -19.30521 -10.36008 Alpha occ. eigenvalues -- -10.35794 -10.31287 -10.28850 -10.28210 -1.25303 Alpha occ. eigenvalues -- -1.24503 -1.03932 -0.99211 -0.90253 -0.85374 Alpha occ. eigenvalues -- -0.79969 -0.70790 -0.69977 -0.65732 -0.61822 Alpha occ. eigenvalues -- -0.59012 -0.58370 -0.55426 -0.54448 -0.53202 Alpha occ. eigenvalues -- -0.50626 -0.49987 -0.48664 -0.47354 -0.46373 Alpha occ. eigenvalues -- -0.45172 -0.44427 -0.42331 -0.40626 -0.36985 Alpha occ. eigenvalues -- -0.34601 -0.30037 Alpha virt. eigenvalues -- 0.02370 0.03407 0.03496 0.04184 0.05310 Alpha virt. eigenvalues -- 0.05394 0.05604 0.06238 0.06656 0.07832 Alpha virt. eigenvalues -- 0.07967 0.09036 0.10036 0.10957 0.11124 Alpha virt. eigenvalues -- 0.11235 0.11720 0.12459 0.12645 0.13167 Alpha virt. eigenvalues -- 0.13562 0.14240 0.14450 0.14803 0.15107 Alpha virt. eigenvalues -- 0.15217 0.15790 0.16501 0.17754 0.17899 Alpha virt. eigenvalues -- 0.18305 0.19059 0.19959 0.20265 0.21261 Alpha virt. eigenvalues -- 0.21657 0.21772 0.22261 0.22720 0.23409 Alpha virt. eigenvalues -- 0.23931 0.24247 0.24395 0.24867 0.25168 Alpha virt. eigenvalues -- 0.25925 0.26381 0.27199 0.27614 0.27837 Alpha virt. eigenvalues -- 0.28200 0.29023 0.29750 0.30131 0.30495 Alpha virt. eigenvalues -- 0.31578 0.32046 0.32379 0.33073 0.33897 Alpha virt. eigenvalues -- 0.34220 0.35027 0.35474 0.35720 0.36147 Alpha virt. eigenvalues -- 0.36744 0.37370 0.37516 0.37703 0.38761 Alpha virt. eigenvalues -- 0.38833 0.39639 0.39936 0.40235 0.40717 Alpha virt. eigenvalues -- 0.41061 0.41594 0.41723 0.42338 0.42618 Alpha virt. eigenvalues -- 0.42972 0.43379 0.43976 0.44519 0.44968 Alpha virt. eigenvalues -- 0.45651 0.45924 0.46246 0.47043 0.47860 Alpha virt. eigenvalues -- 0.48318 0.48471 0.48905 0.49456 0.50374 Alpha virt. eigenvalues -- 0.50943 0.52074 0.52336 0.52926 0.52994 Alpha virt. eigenvalues -- 0.53525 0.54199 0.54954 0.55053 0.55391 Alpha virt. eigenvalues -- 0.56121 0.57070 0.57443 0.57527 0.58219 Alpha virt. eigenvalues -- 0.58797 0.59354 0.59748 0.60214 0.61182 Alpha virt. eigenvalues -- 0.62517 0.62660 0.63059 0.63527 0.64914 Alpha virt. eigenvalues -- 0.65282 0.66134 0.67264 0.68339 0.69588 Alpha virt. eigenvalues -- 0.69999 0.71523 0.71662 0.72876 0.73502 Alpha virt. eigenvalues -- 0.74511 0.75528 0.76145 0.76586 0.77242 Alpha virt. eigenvalues -- 0.78285 0.79054 0.79119 0.80415 0.80519 Alpha virt. eigenvalues -- 0.80880 0.81630 0.81943 0.82337 0.83466 Alpha virt. eigenvalues -- 0.83930 0.84703 0.85702 0.86094 0.86840 Alpha virt. eigenvalues -- 0.87235 0.88169 0.88447 0.89526 0.90186 Alpha virt. eigenvalues -- 0.90455 0.91249 0.91528 0.92234 0.92434 Alpha virt. eigenvalues -- 0.93701 0.94197 0.94606 0.94943 0.96290 Alpha virt. eigenvalues -- 0.96703 0.97401 0.97652 0.98779 0.98981 Alpha virt. eigenvalues -- 0.99888 1.00497 1.01182 1.01621 1.02483 Alpha virt. eigenvalues -- 1.03200 1.03596 1.03868 1.04609 1.05069 Alpha virt. eigenvalues -- 1.05669 1.06895 1.07083 1.08183 1.09366 Alpha virt. eigenvalues -- 1.09678 1.10287 1.10915 1.11142 1.12446 Alpha virt. eigenvalues -- 1.12769 1.13517 1.14536 1.14900 1.15221 Alpha virt. eigenvalues -- 1.16065 1.16405 1.17654 1.18190 1.19523 Alpha virt. eigenvalues -- 1.19893 1.20280 1.20698 1.21764 1.22793 Alpha virt. eigenvalues -- 1.23323 1.24202 1.24333 1.25784 1.27035 Alpha virt. eigenvalues -- 1.27345 1.27962 1.29501 1.29650 1.30775 Alpha virt. eigenvalues -- 1.31884 1.32703 1.33244 1.34273 1.34668 Alpha virt. eigenvalues -- 1.36020 1.36755 1.37190 1.38544 1.39612 Alpha virt. eigenvalues -- 1.40112 1.41064 1.41351 1.42093 1.42678 Alpha virt. eigenvalues -- 1.43599 1.45016 1.45931 1.46638 1.47346 Alpha virt. eigenvalues -- 1.48684 1.49318 1.49806 1.50671 1.50942 Alpha virt. eigenvalues -- 1.51683 1.53146 1.53414 1.53753 1.54672 Alpha virt. eigenvalues -- 1.55508 1.56099 1.57565 1.57621 1.58119 Alpha virt. eigenvalues -- 1.58998 1.59698 1.59853 1.61098 1.62104 Alpha virt. eigenvalues -- 1.62626 1.63183 1.64328 1.64486 1.65134 Alpha virt. eigenvalues -- 1.65944 1.66396 1.67557 1.69085 1.69263 Alpha virt. eigenvalues -- 1.69642 1.70561 1.71053 1.72074 1.72811 Alpha virt. eigenvalues -- 1.73315 1.73477 1.74415 1.75587 1.76698 Alpha virt. eigenvalues -- 1.76989 1.77775 1.79575 1.79878 1.81227 Alpha virt. eigenvalues -- 1.82143 1.82235 1.83145 1.84103 1.85478 Alpha virt. eigenvalues -- 1.86523 1.87076 1.88486 1.88963 1.90734 Alpha virt. eigenvalues -- 1.91150 1.92976 1.93390 1.93734 1.94807 Alpha virt. eigenvalues -- 1.95643 1.96675 1.98264 2.00642 2.00866 Alpha virt. eigenvalues -- 2.01416 2.04010 2.04730 2.06161 2.06873 Alpha virt. eigenvalues -- 2.08159 2.08799 2.10960 2.11784 2.12159 Alpha virt. eigenvalues -- 2.12995 2.13763 2.14847 2.15591 2.16670 Alpha virt. eigenvalues -- 2.17113 2.18297 2.19916 2.20795 2.21285 Alpha virt. eigenvalues -- 2.22738 2.24524 2.25428 2.26310 2.26686 Alpha virt. eigenvalues -- 2.28861 2.29284 2.30590 2.32778 2.34460 Alpha virt. eigenvalues -- 2.35888 2.36915 2.38265 2.40753 2.41460 Alpha virt. eigenvalues -- 2.42316 2.43538 2.44487 2.45864 2.48042 Alpha virt. eigenvalues -- 2.49748 2.50254 2.52069 2.52688 2.54979 Alpha virt. eigenvalues -- 2.56100 2.56700 2.58433 2.59944 2.61249 Alpha virt. eigenvalues -- 2.64763 2.65158 2.65783 2.68523 2.68728 Alpha virt. eigenvalues -- 2.69561 2.72061 2.73974 2.74910 2.75967 Alpha virt. eigenvalues -- 2.78641 2.80391 2.81480 2.84643 2.87664 Alpha virt. eigenvalues -- 2.88532 2.88904 2.90588 2.91549 2.93291 Alpha virt. eigenvalues -- 2.95680 2.96897 3.00232 3.01748 3.02857 Alpha virt. eigenvalues -- 3.04729 3.06618 3.08103 3.11274 3.14623 Alpha virt. eigenvalues -- 3.16329 3.17255 3.20969 3.22937 3.23510 Alpha virt. eigenvalues -- 3.25215 3.27167 3.27914 3.28571 3.29447 Alpha virt. eigenvalues -- 3.30715 3.33246 3.35031 3.36297 3.36815 Alpha virt. eigenvalues -- 3.38055 3.39412 3.40761 3.42893 3.44825 Alpha virt. eigenvalues -- 3.45310 3.46568 3.48285 3.49307 3.49416 Alpha virt. eigenvalues -- 3.51014 3.51319 3.53202 3.55132 3.55440 Alpha virt. eigenvalues -- 3.57288 3.58111 3.59754 3.61638 3.62643 Alpha virt. eigenvalues -- 3.63987 3.64636 3.65893 3.66833 3.67877 Alpha virt. eigenvalues -- 3.70432 3.70883 3.73616 3.74176 3.75750 Alpha virt. eigenvalues -- 3.76940 3.77987 3.79186 3.79770 3.81056 Alpha virt. eigenvalues -- 3.83956 3.84675 3.85486 3.87839 3.89274 Alpha virt. eigenvalues -- 3.89473 3.91172 3.93374 3.94216 3.96481 Alpha virt. eigenvalues -- 3.96889 3.97956 3.99837 4.00911 4.03410 Alpha virt. eigenvalues -- 4.04256 4.04671 4.05486 4.07047 4.07478 Alpha virt. eigenvalues -- 4.08169 4.09387 4.10958 4.12898 4.13206 Alpha virt. eigenvalues -- 4.14455 4.16438 4.16753 4.20155 4.20411 Alpha virt. eigenvalues -- 4.21232 4.21854 4.23043 4.25198 4.26331 Alpha virt. eigenvalues -- 4.27443 4.29743 4.31947 4.32492 4.33255 Alpha virt. eigenvalues -- 4.36610 4.37967 4.40053 4.40531 4.42015 Alpha virt. eigenvalues -- 4.42884 4.44446 4.46185 4.48576 4.50037 Alpha virt. eigenvalues -- 4.52052 4.52794 4.54611 4.55989 4.58729 Alpha virt. eigenvalues -- 4.60135 4.60544 4.61556 4.62201 4.63408 Alpha virt. eigenvalues -- 4.64027 4.67411 4.69365 4.70288 4.71740 Alpha virt. eigenvalues -- 4.73370 4.74491 4.76881 4.77779 4.80149 Alpha virt. eigenvalues -- 4.83254 4.84785 4.85410 4.87349 4.90626 Alpha virt. eigenvalues -- 4.95236 4.95611 4.96580 4.97908 4.98043 Alpha virt. eigenvalues -- 4.99639 5.00916 5.01566 5.02547 5.04423 Alpha virt. eigenvalues -- 5.05510 5.06733 5.08494 5.10596 5.11067 Alpha virt. eigenvalues -- 5.11960 5.14695 5.16564 5.17568 5.19390 Alpha virt. eigenvalues -- 5.19936 5.22649 5.23469 5.25076 5.26666 Alpha virt. eigenvalues -- 5.28531 5.29179 5.30947 5.32858 5.36932 Alpha virt. eigenvalues -- 5.39298 5.41874 5.42889 5.44437 5.45124 Alpha virt. eigenvalues -- 5.48366 5.53158 5.55643 5.57882 5.58346 Alpha virt. eigenvalues -- 5.60629 5.63263 5.66171 5.66831 5.68243 Alpha virt. eigenvalues -- 5.72670 5.75237 5.79788 5.82279 5.88658 Alpha virt. eigenvalues -- 5.90043 5.91071 5.95170 5.96711 5.99651 Alpha virt. eigenvalues -- 6.00650 6.05082 6.09612 6.14688 6.19788 Alpha virt. eigenvalues -- 6.22514 6.27926 6.29341 6.31690 6.36275 Alpha virt. eigenvalues -- 6.38951 6.41404 6.42508 6.46621 6.48620 Alpha virt. eigenvalues -- 6.50246 6.55145 6.55635 6.59202 6.59651 Alpha virt. eigenvalues -- 6.62848 6.66912 6.68779 6.69846 6.72774 Alpha virt. eigenvalues -- 6.75483 6.79451 6.82175 6.83145 6.88078 Alpha virt. eigenvalues -- 6.90668 6.94659 6.96056 6.98322 7.02447 Alpha virt. eigenvalues -- 7.03690 7.05448 7.06353 7.11444 7.11951 Alpha virt. eigenvalues -- 7.12381 7.16448 7.18270 7.24222 7.25504 Alpha virt. eigenvalues -- 7.26882 7.35957 7.36879 7.42942 7.51601 Alpha virt. eigenvalues -- 7.56086 7.59486 7.61932 7.73522 7.83568 Alpha virt. eigenvalues -- 7.86169 7.98915 8.03669 8.23096 8.35560 Alpha virt. eigenvalues -- 8.45470 14.38057 15.18213 15.35965 15.76650 Alpha virt. eigenvalues -- 17.17576 17.74953 18.06844 18.77986 19.07079 Beta occ. eigenvalues -- -19.32501 -19.32341 -19.31778 -19.29430 -10.36019 Beta occ. eigenvalues -- -10.35756 -10.30557 -10.28851 -10.28224 -1.25127 Beta occ. eigenvalues -- -1.23369 -1.03767 -0.97490 -0.89063 -0.84742 Beta occ. eigenvalues -- -0.79777 -0.70086 -0.68837 -0.65145 -0.61334 Beta occ. eigenvalues -- -0.58417 -0.57603 -0.54780 -0.53494 -0.52354 Beta occ. eigenvalues -- -0.50113 -0.48863 -0.48354 -0.46374 -0.45807 Beta occ. eigenvalues -- -0.44808 -0.43222 -0.40512 -0.40083 -0.36601 Beta occ. eigenvalues -- -0.33002 Beta virt. eigenvalues -- -0.03967 0.02457 0.03465 0.03592 0.04253 Beta virt. eigenvalues -- 0.05400 0.05487 0.05697 0.06286 0.06758 Beta virt. eigenvalues -- 0.07884 0.08158 0.09097 0.10078 0.11012 Beta virt. eigenvalues -- 0.11224 0.11353 0.11843 0.12524 0.12741 Beta virt. eigenvalues -- 0.13298 0.13681 0.14336 0.14575 0.15028 Beta virt. eigenvalues -- 0.15284 0.15332 0.15845 0.16667 0.17848 Beta virt. eigenvalues -- 0.17965 0.18475 0.19194 0.20109 0.20422 Beta virt. eigenvalues -- 0.21337 0.21875 0.21998 0.22335 0.22916 Beta virt. eigenvalues -- 0.23512 0.24038 0.24345 0.24536 0.24995 Beta virt. eigenvalues -- 0.25303 0.26086 0.26523 0.27488 0.27780 Beta virt. eigenvalues -- 0.27968 0.28342 0.29129 0.29871 0.30408 Beta virt. eigenvalues -- 0.30799 0.31705 0.32138 0.32511 0.33216 Beta virt. eigenvalues -- 0.33948 0.34316 0.35113 0.35565 0.35879 Beta virt. eigenvalues -- 0.36298 0.36863 0.37486 0.37715 0.37779 Beta virt. eigenvalues -- 0.38834 0.39064 0.39775 0.40195 0.40337 Beta virt. eigenvalues -- 0.40868 0.41168 0.41799 0.42016 0.42510 Beta virt. eigenvalues -- 0.42960 0.43117 0.43560 0.44013 0.44626 Beta virt. eigenvalues -- 0.45158 0.45768 0.45979 0.46583 0.47275 Beta virt. eigenvalues -- 0.47930 0.48409 0.48657 0.49020 0.49685 Beta virt. eigenvalues -- 0.50474 0.51066 0.52139 0.52601 0.53012 Beta virt. eigenvalues -- 0.53183 0.53604 0.54266 0.55054 0.55138 Beta virt. eigenvalues -- 0.55521 0.56255 0.57147 0.57536 0.57674 Beta virt. eigenvalues -- 0.58440 0.58884 0.59446 0.59917 0.60327 Beta virt. eigenvalues -- 0.61490 0.62665 0.62734 0.63172 0.63685 Beta virt. eigenvalues -- 0.65028 0.65402 0.66308 0.67385 0.68418 Beta virt. eigenvalues -- 0.69708 0.70165 0.71688 0.71757 0.72990 Beta virt. eigenvalues -- 0.73637 0.74582 0.75564 0.76268 0.76630 Beta virt. eigenvalues -- 0.77346 0.78378 0.79180 0.79295 0.80541 Beta virt. eigenvalues -- 0.80693 0.80971 0.81737 0.82095 0.82382 Beta virt. eigenvalues -- 0.83548 0.83959 0.84795 0.85760 0.86181 Beta virt. eigenvalues -- 0.86938 0.87310 0.88240 0.88530 0.89584 Beta virt. eigenvalues -- 0.90369 0.90511 0.91327 0.91667 0.92310 Beta virt. eigenvalues -- 0.92555 0.93767 0.94271 0.94665 0.95031 Beta virt. eigenvalues -- 0.96409 0.96863 0.97527 0.97738 0.98872 Beta virt. eigenvalues -- 0.99030 0.99990 1.00631 1.01262 1.01795 Beta virt. eigenvalues -- 1.02668 1.03463 1.03704 1.03969 1.04657 Beta virt. eigenvalues -- 1.05173 1.05736 1.06956 1.07255 1.08237 Beta virt. eigenvalues -- 1.09459 1.09825 1.10336 1.11010 1.11326 Beta virt. eigenvalues -- 1.12533 1.12816 1.13580 1.14600 1.15022 Beta virt. eigenvalues -- 1.15289 1.16164 1.16497 1.17749 1.18330 Beta virt. eigenvalues -- 1.19561 1.19955 1.20320 1.20742 1.21848 Beta virt. eigenvalues -- 1.22858 1.23533 1.24237 1.24407 1.25866 Beta virt. eigenvalues -- 1.27081 1.27415 1.27989 1.29564 1.29739 Beta virt. eigenvalues -- 1.30819 1.31996 1.32751 1.33315 1.34451 Beta virt. eigenvalues -- 1.34781 1.36085 1.36852 1.37255 1.38552 Beta virt. eigenvalues -- 1.39779 1.40155 1.41135 1.41415 1.42199 Beta virt. eigenvalues -- 1.42737 1.43707 1.45126 1.46052 1.46695 Beta virt. eigenvalues -- 1.47398 1.48794 1.49423 1.49890 1.50817 Beta virt. eigenvalues -- 1.51063 1.51806 1.53203 1.53515 1.54002 Beta virt. eigenvalues -- 1.54782 1.55589 1.56292 1.57696 1.57698 Beta virt. eigenvalues -- 1.58240 1.59114 1.59859 1.59997 1.61331 Beta virt. eigenvalues -- 1.62211 1.62752 1.63331 1.64499 1.64649 Beta virt. eigenvalues -- 1.65369 1.66126 1.66553 1.67632 1.69285 Beta virt. eigenvalues -- 1.69371 1.69900 1.70640 1.71166 1.72172 Beta virt. eigenvalues -- 1.73039 1.73451 1.73617 1.74562 1.75867 Beta virt. eigenvalues -- 1.76772 1.77111 1.78147 1.79676 1.79987 Beta virt. eigenvalues -- 1.81328 1.82237 1.82439 1.83331 1.84303 Beta virt. eigenvalues -- 1.85669 1.86626 1.87183 1.88600 1.89138 Beta virt. eigenvalues -- 1.90883 1.91262 1.93123 1.93682 1.93926 Beta virt. eigenvalues -- 1.95050 1.95834 1.96863 1.98368 2.00742 Beta virt. eigenvalues -- 2.01137 2.01621 2.04154 2.04994 2.06302 Beta virt. eigenvalues -- 2.07055 2.08401 2.08927 2.11051 2.11993 Beta virt. eigenvalues -- 2.12276 2.13155 2.14082 2.15052 2.15675 Beta virt. eigenvalues -- 2.16903 2.17316 2.18624 2.20076 2.20985 Beta virt. eigenvalues -- 2.21491 2.23043 2.24758 2.25595 2.26519 Beta virt. eigenvalues -- 2.26889 2.29033 2.29580 2.31006 2.33062 Beta virt. eigenvalues -- 2.34748 2.36045 2.37070 2.38592 2.40984 Beta virt. eigenvalues -- 2.41632 2.42561 2.43758 2.44648 2.46089 Beta virt. eigenvalues -- 2.48271 2.49919 2.50532 2.52299 2.52925 Beta virt. eigenvalues -- 2.55375 2.56544 2.56811 2.58682 2.60245 Beta virt. eigenvalues -- 2.61695 2.65024 2.65381 2.66011 2.68724 Beta virt. eigenvalues -- 2.68955 2.69808 2.72184 2.74286 2.75064 Beta virt. eigenvalues -- 2.76176 2.78882 2.80643 2.81612 2.84860 Beta virt. eigenvalues -- 2.87911 2.88739 2.89135 2.90832 2.91809 Beta virt. eigenvalues -- 2.93632 2.96022 2.97531 3.00662 3.02161 Beta virt. eigenvalues -- 3.03063 3.05008 3.06796 3.08330 3.11534 Beta virt. eigenvalues -- 3.14891 3.16410 3.17426 3.21243 3.23196 Beta virt. eigenvalues -- 3.23833 3.25458 3.27406 3.28102 3.28969 Beta virt. eigenvalues -- 3.29853 3.31014 3.33336 3.35287 3.36473 Beta virt. eigenvalues -- 3.37308 3.38290 3.39902 3.41161 3.43172 Beta virt. eigenvalues -- 3.45080 3.45569 3.46883 3.48573 3.49573 Beta virt. eigenvalues -- 3.49620 3.51383 3.51467 3.53479 3.55296 Beta virt. eigenvalues -- 3.56197 3.57676 3.58473 3.60063 3.61863 Beta virt. eigenvalues -- 3.63083 3.64296 3.64876 3.66220 3.67048 Beta virt. eigenvalues -- 3.68308 3.70718 3.71262 3.73914 3.74377 Beta virt. eigenvalues -- 3.75954 3.77101 3.78271 3.79656 3.80020 Beta virt. eigenvalues -- 3.81239 3.84397 3.84970 3.85769 3.88295 Beta virt. eigenvalues -- 3.89589 3.89760 3.91383 3.93551 3.94974 Beta virt. eigenvalues -- 3.96842 3.97137 3.98356 4.00084 4.01059 Beta virt. eigenvalues -- 4.03708 4.04651 4.05099 4.05623 4.07223 Beta virt. eigenvalues -- 4.07691 4.08377 4.09843 4.11234 4.13238 Beta virt. eigenvalues -- 4.13401 4.15064 4.16675 4.17235 4.20305 Beta virt. eigenvalues -- 4.20629 4.21670 4.22115 4.23499 4.25538 Beta virt. eigenvalues -- 4.26622 4.27639 4.30110 4.32175 4.32917 Beta virt. eigenvalues -- 4.33475 4.36906 4.38146 4.40288 4.40717 Beta virt. eigenvalues -- 4.42391 4.43186 4.44639 4.46326 4.48785 Beta virt. eigenvalues -- 4.50308 4.52285 4.53014 4.54937 4.56556 Beta virt. eigenvalues -- 4.58935 4.60389 4.60722 4.61680 4.62398 Beta virt. eigenvalues -- 4.63550 4.64301 4.67716 4.69561 4.70488 Beta virt. eigenvalues -- 4.71949 4.73613 4.74775 4.77153 4.77992 Beta virt. eigenvalues -- 4.80392 4.83421 4.85017 4.85739 4.87625 Beta virt. eigenvalues -- 4.90830 4.95744 4.95898 4.96891 4.98074 Beta virt. eigenvalues -- 4.98318 4.99952 5.01141 5.01749 5.02830 Beta virt. eigenvalues -- 5.04667 5.05752 5.07117 5.08603 5.10796 Beta virt. eigenvalues -- 5.11324 5.12338 5.15157 5.16640 5.17620 Beta virt. eigenvalues -- 5.19645 5.20220 5.22863 5.23662 5.25245 Beta virt. eigenvalues -- 5.26946 5.28788 5.29446 5.31118 5.33115 Beta virt. eigenvalues -- 5.37148 5.39566 5.42096 5.43233 5.44654 Beta virt. eigenvalues -- 5.45365 5.48731 5.53211 5.55938 5.58067 Beta virt. eigenvalues -- 5.58561 5.61012 5.63644 5.66545 5.67078 Beta virt. eigenvalues -- 5.68622 5.73228 5.75509 5.80400 5.83239 Beta virt. eigenvalues -- 5.88903 5.90311 5.91388 5.95307 5.96915 Beta virt. eigenvalues -- 5.99974 6.01015 6.05226 6.09776 6.14865 Beta virt. eigenvalues -- 6.19977 6.23008 6.28193 6.29458 6.32271 Beta virt. eigenvalues -- 6.36981 6.39351 6.41868 6.42861 6.47308 Beta virt. eigenvalues -- 6.49012 6.50334 6.55274 6.56169 6.59351 Beta virt. eigenvalues -- 6.59872 6.63944 6.67481 6.69812 6.70553 Beta virt. eigenvalues -- 6.73050 6.75906 6.79559 6.82588 6.83269 Beta virt. eigenvalues -- 6.88283 6.92505 6.94846 6.96094 6.98442 Beta virt. eigenvalues -- 7.03025 7.04297 7.05936 7.07665 7.11972 Beta virt. eigenvalues -- 7.12631 7.13580 7.16816 7.19005 7.24510 Beta virt. eigenvalues -- 7.27043 7.28131 7.36049 7.37857 7.44274 Beta virt. eigenvalues -- 7.52332 7.57075 7.60560 7.62817 7.73549 Beta virt. eigenvalues -- 7.83916 7.87201 8.01250 8.05068 8.23107 Beta virt. eigenvalues -- 8.35576 8.45997 14.39439 15.18496 15.35988 Beta virt. eigenvalues -- 15.76662 17.18062 17.75001 18.06916 18.78234 Beta virt. eigenvalues -- 19.07449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.255069 0.380722 0.364821 0.468066 -0.369003 -0.114458 2 H 0.380722 0.417680 -0.006867 -0.007051 -0.018680 -0.002828 3 H 0.364821 -0.006867 0.368005 -0.013105 0.011985 0.007621 4 H 0.468066 -0.007051 -0.013105 0.408489 -0.067637 -0.028257 5 C -0.369003 -0.018680 0.011985 -0.067637 5.904761 0.352227 6 H -0.114458 -0.002828 0.007621 -0.028257 0.352227 0.543392 7 C 0.107421 -0.042857 -0.002349 -0.007819 -0.274239 -0.035692 8 H -0.023594 0.002855 -0.012167 -0.000603 0.007527 -0.017672 9 C -0.048271 -0.003690 0.007956 -0.003330 0.143996 0.006936 10 H 0.007942 0.000662 -0.000115 0.000994 -0.008674 -0.010504 11 H -0.000743 -0.000270 -0.000890 0.000127 -0.027827 0.008241 12 C -0.011330 -0.000911 -0.000901 -0.000738 -0.008377 0.003821 13 H -0.000815 -0.000413 -0.000268 0.000134 0.007585 0.000772 14 H 0.000363 -0.000049 0.000172 -0.000084 -0.002790 -0.001060 15 H -0.000012 -0.000017 -0.000070 -0.000029 -0.004820 0.000807 16 O 0.069617 0.013456 -0.003139 0.017414 -0.146226 -0.111309 17 O -0.021278 -0.003424 0.000667 -0.002311 -0.062920 0.038938 18 H 0.001670 -0.000956 -0.000525 -0.000170 -0.002238 0.000291 19 O 0.019160 0.005908 0.005928 0.008958 0.009121 -0.015461 20 O 0.000096 0.001726 -0.003523 -0.000317 0.010949 -0.000254 7 8 9 10 11 12 1 C 0.107421 -0.023594 -0.048271 0.007942 -0.000743 -0.011330 2 H -0.042857 0.002855 -0.003690 0.000662 -0.000270 -0.000911 3 H -0.002349 -0.012167 0.007956 -0.000115 -0.000890 -0.000901 4 H -0.007819 -0.000603 -0.003330 0.000994 0.000127 -0.000738 5 C -0.274239 0.007527 0.143996 -0.008674 -0.027827 -0.008377 6 H -0.035692 -0.017672 0.006936 -0.010504 0.008241 0.003821 7 C 6.141336 0.133793 -0.248608 0.008072 -0.050253 -0.041051 8 H 0.133793 0.616551 -0.040890 -0.059638 0.028165 0.021575 9 C -0.248608 -0.040890 6.463079 0.322855 0.145217 -0.108158 10 H 0.008072 -0.059638 0.322855 0.661825 -0.128210 -0.101752 11 H -0.050253 0.028165 0.145217 -0.128210 0.486684 0.029050 12 C -0.041051 0.021575 -0.108158 -0.101752 0.029050 5.930677 13 H -0.032404 0.002077 0.015990 -0.006819 0.008084 0.308218 14 H 0.019414 -0.004089 -0.056959 0.001328 -0.019672 0.486370 15 H -0.008220 0.004771 0.002304 -0.007570 0.007027 0.370239 16 O 0.053270 0.011186 0.075522 0.006726 0.011293 -0.000086 17 O 0.080688 -0.009278 -0.240886 -0.020461 0.061901 0.001526 18 H 0.006637 0.025534 -0.018931 -0.002036 0.001036 0.002630 19 O -0.151089 -0.079214 -0.003172 -0.003732 0.020502 0.020848 20 O -0.145850 0.020945 0.055028 0.013152 -0.003922 -0.026367 13 14 15 16 17 18 1 C -0.000815 0.000363 -0.000012 0.069617 -0.021278 0.001670 2 H -0.000413 -0.000049 -0.000017 0.013456 -0.003424 -0.000956 3 H -0.000268 0.000172 -0.000070 -0.003139 0.000667 -0.000525 4 H 0.000134 -0.000084 -0.000029 0.017414 -0.002311 -0.000170 5 C 0.007585 -0.002790 -0.004820 -0.146226 -0.062920 -0.002238 6 H 0.000772 -0.001060 0.000807 -0.111309 0.038938 0.000291 7 C -0.032404 0.019414 -0.008220 0.053270 0.080688 0.006637 8 H 0.002077 -0.004089 0.004771 0.011186 -0.009278 0.025534 9 C 0.015990 -0.056959 0.002304 0.075522 -0.240886 -0.018931 10 H -0.006819 0.001328 -0.007570 0.006726 -0.020461 -0.002036 11 H 0.008084 -0.019672 0.007027 0.011293 0.061901 0.001036 12 C 0.308218 0.486370 0.370239 -0.000086 0.001526 0.002630 13 H 0.353496 -0.010794 0.000100 -0.000678 -0.005373 0.001144 14 H -0.010794 0.456116 -0.014031 0.001137 0.001047 -0.000750 15 H 0.000100 -0.014031 0.355340 -0.000474 0.000254 0.002310 16 O -0.000678 0.001137 -0.000474 8.765440 -0.267024 0.000610 17 O -0.005373 0.001047 0.000254 -0.267024 8.973859 0.000010 18 H 0.001144 -0.000750 0.002310 0.000610 0.000010 0.754154 19 O 0.036378 -0.003916 -0.002017 -0.018632 0.006094 0.016404 20 O -0.011988 0.002141 -0.018944 -0.006396 -0.000278 0.081866 19 20 1 C 0.019160 0.000096 2 H 0.005908 0.001726 3 H 0.005928 -0.003523 4 H 0.008958 -0.000317 5 C 0.009121 0.010949 6 H -0.015461 -0.000254 7 C -0.151089 -0.145850 8 H -0.079214 0.020945 9 C -0.003172 0.055028 10 H -0.003732 0.013152 11 H 0.020502 -0.003922 12 C 0.020848 -0.026367 13 H 0.036378 -0.011988 14 H -0.003916 0.002141 15 H -0.002017 -0.018944 16 O -0.018632 -0.006396 17 O 0.006094 -0.000278 18 H 0.016404 0.081866 19 O 8.836687 -0.200505 20 O -0.200505 8.521198 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024839 -0.000692 -0.007840 0.009872 -0.041918 -0.000523 2 H -0.000692 0.000266 0.000418 -0.000147 -0.002521 0.000291 3 H -0.007840 0.000418 0.002279 -0.002693 0.012525 -0.000184 4 H 0.009872 -0.000147 -0.002693 0.004817 -0.019184 -0.000021 5 C -0.041918 -0.002521 0.012525 -0.019184 0.137128 -0.005519 6 H -0.000523 0.000291 -0.000184 -0.000021 -0.005519 0.001029 7 C 0.021818 0.003402 -0.005568 0.005681 -0.053600 0.009342 8 H -0.003926 -0.000255 0.001052 -0.000162 0.001649 -0.000842 9 C -0.016678 -0.001787 0.002261 -0.002503 0.054654 -0.008276 10 H -0.001654 -0.000193 0.000297 -0.000228 0.006322 -0.001453 11 H 0.001326 -0.000014 -0.000405 0.000360 -0.008062 -0.000813 12 C -0.000908 0.000013 0.000130 -0.000050 0.002112 -0.000111 13 H -0.000268 -0.000065 0.000059 -0.000044 0.000973 -0.000094 14 H 0.000032 0.000020 0.000000 -0.000001 -0.000335 -0.000070 15 H -0.000070 0.000000 0.000000 -0.000006 -0.000083 0.000062 16 O 0.003781 -0.000303 -0.000827 0.004279 -0.018222 -0.003166 17 O 0.008450 0.000965 -0.000561 0.000243 -0.018090 0.006334 18 H -0.000149 0.000015 0.000090 -0.000016 0.000663 0.000034 19 O 0.003429 -0.000032 -0.001011 0.000557 -0.007255 0.000150 20 O 0.000877 -0.000065 -0.000010 0.000027 -0.002211 -0.000091 7 8 9 10 11 12 1 C 0.021818 -0.003926 -0.016678 -0.001654 0.001326 -0.000908 2 H 0.003402 -0.000255 -0.001787 -0.000193 -0.000014 0.000013 3 H -0.005568 0.001052 0.002261 0.000297 -0.000405 0.000130 4 H 0.005681 -0.000162 -0.002503 -0.000228 0.000360 -0.000050 5 C -0.053600 0.001649 0.054654 0.006322 -0.008062 0.002112 6 H 0.009342 -0.000842 -0.008276 -0.001453 -0.000813 -0.000111 7 C 0.055984 0.014820 -0.133043 -0.014763 0.009137 -0.003820 8 H 0.014820 0.020679 0.000050 0.003939 -0.002651 0.000764 9 C -0.133043 0.000050 0.764151 0.038832 -0.004696 0.001585 10 H -0.014763 0.003939 0.038832 -0.028038 0.000935 0.008709 11 H 0.009137 -0.002651 -0.004696 0.000935 -0.093462 -0.001425 12 C -0.003820 0.000764 0.001585 0.008709 -0.001425 -0.003451 13 H -0.002024 0.000154 0.002989 -0.000039 0.000559 0.001555 14 H 0.001638 0.000155 -0.001655 -0.001271 0.001615 -0.003066 15 H 0.001780 0.000062 -0.005998 0.000876 -0.000211 0.013194 16 O -0.019893 0.000874 0.045935 0.004165 -0.003923 0.000624 17 O 0.062001 0.000316 -0.161781 -0.014739 -0.022288 -0.003489 18 H -0.001075 0.000316 0.000158 0.000065 -0.000040 0.000178 19 O 0.006677 -0.001214 -0.002169 -0.000633 0.000380 0.000241 20 O 0.004262 -0.001560 -0.000590 -0.000434 0.000513 -0.001127 13 14 15 16 17 18 1 C -0.000268 0.000032 -0.000070 0.003781 0.008450 -0.000149 2 H -0.000065 0.000020 0.000000 -0.000303 0.000965 0.000015 3 H 0.000059 0.000000 0.000000 -0.000827 -0.000561 0.000090 4 H -0.000044 -0.000001 -0.000006 0.004279 0.000243 -0.000016 5 C 0.000973 -0.000335 -0.000083 -0.018222 -0.018090 0.000663 6 H -0.000094 -0.000070 0.000062 -0.003166 0.006334 0.000034 7 C -0.002024 0.001638 0.001780 -0.019893 0.062001 -0.001075 8 H 0.000154 0.000155 0.000062 0.000874 0.000316 0.000316 9 C 0.002989 -0.001655 -0.005998 0.045935 -0.161781 0.000158 10 H -0.000039 -0.001271 0.000876 0.004165 -0.014739 0.000065 11 H 0.000559 0.001615 -0.000211 -0.003923 -0.022288 -0.000040 12 C 0.001555 -0.003066 0.013194 0.000624 -0.003489 0.000178 13 H 0.003115 0.000052 0.000865 0.000633 -0.001801 0.000047 14 H 0.000052 0.006995 -0.001396 -0.000788 0.002247 -0.000006 15 H 0.000865 -0.001396 0.015596 -0.000287 0.000851 0.000088 16 O 0.000633 -0.000788 -0.000287 0.103416 -0.046653 0.000050 17 O -0.001801 0.002247 0.000851 -0.046653 0.587463 -0.000065 18 H 0.000047 -0.000006 0.000088 0.000050 -0.000065 -0.000816 19 O 0.000009 -0.000106 0.000546 0.000340 0.000974 -0.000382 20 O -0.000127 0.000262 -0.001035 -0.000435 0.000810 0.000980 19 20 1 C 0.003429 0.000877 2 H -0.000032 -0.000065 3 H -0.001011 -0.000010 4 H 0.000557 0.000027 5 C -0.007255 -0.002211 6 H 0.000150 -0.000091 7 C 0.006677 0.004262 8 H -0.001214 -0.001560 9 C -0.002169 -0.000590 10 H -0.000633 -0.000434 11 H 0.000380 0.000513 12 C 0.000241 -0.001127 13 H 0.000009 -0.000127 14 H -0.000106 0.000262 15 H 0.000546 -0.001035 16 O 0.000340 -0.000435 17 O 0.000974 0.000810 18 H -0.000382 0.000980 19 O 0.000048 0.000054 20 O 0.000054 0.000054 Mulliken charges and spin densities: 1 2 1 C -1.085443 -0.000202 2 H 0.265004 -0.000683 3 H 0.276763 0.000011 4 H 0.227268 0.000779 5 C 0.545279 0.039027 6 H 0.374450 -0.003918 7 C 0.489799 -0.037242 8 H 0.372166 0.034220 9 C -0.465989 0.571441 10 H 0.325953 0.000697 11 H 0.424458 -0.123166 12 C -0.875284 0.011656 13 H 0.335576 0.006549 14 H 0.146106 0.004323 15 H 0.313053 0.024833 16 O -0.471706 0.069599 17 O -0.531753 0.401187 18 H 0.131309 0.000135 19 O -0.508249 0.000601 20 O -0.288759 0.000152 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.316408 -0.000094 5 C 0.919730 0.035108 7 C 0.861964 -0.003022 9 C -0.140036 0.572138 12 C -0.080549 0.047361 16 O -0.471706 0.069599 17 O -0.107295 0.278021 19 O -0.508249 0.000601 20 O -0.157451 0.000288 APT charges: 1 1 C 0.027448 2 H 0.024101 3 H -0.000330 4 H 0.001343 5 C 0.440750 6 H -0.049002 7 C 0.218085 8 H -0.005928 9 C 0.310212 10 H -0.044144 11 H -0.187199 12 C -0.051852 13 H 0.024723 14 H 0.003192 15 H -0.005789 16 O -0.421090 17 O 0.047893 18 H 0.248847 19 O -0.295497 20 O -0.285763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052562 5 C 0.391747 7 C 0.212158 9 C 0.266068 12 C -0.029725 16 O -0.421090 17 O -0.139306 19 O -0.295497 20 O -0.036916 Electronic spatial extent (au): = 1278.6619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1380 Y= -2.7248 Z= 2.7389 Tot= 4.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3579 YY= -50.8759 ZZ= -55.0869 XY= 4.1227 XZ= -1.4511 YZ= 0.8569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2510 YY= 3.2310 ZZ= -0.9800 XY= 4.1227 XZ= -1.4511 YZ= 0.8569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0181 YYY= -30.6785 ZZZ= -2.4668 XYY= 18.8204 XXY= -8.9605 XXZ= 2.2974 XZZ= 0.5650 YZZ= -1.3040 YYZ= 0.4897 XYZ= -1.7146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.6989 YYYY= -548.8861 ZZZZ= -147.8718 XXXY= -16.5149 XXXZ= -0.7912 YYYX= -47.6798 YYYZ= 8.4133 ZZZX= 0.2768 ZZZY= 2.1642 XXYY= -230.9707 XXZZ= -170.4505 YYZZ= -127.1860 XXYZ= 1.7993 YYXZ= -1.7535 ZZXY= -5.6596 N-N= 5.166068806959D+02 E-N=-2.200377735696D+03 KE= 4.949784445099D+02 Exact polarizability: 108.239 1.373 89.636 3.824 -0.585 70.596 Approx polarizability: 104.342 -3.444 94.196 7.149 -0.659 83.770 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00072 -0.80941 -0.28882 -0.26999 2 H(1) 0.00003 0.15174 0.05414 0.05061 3 H(1) -0.00018 -0.79169 -0.28249 -0.26408 4 H(1) 0.00016 0.71230 0.25417 0.23760 5 C(13) 0.00034 0.38642 0.13788 0.12890 6 H(1) 0.00006 0.27258 0.09726 0.09092 7 C(13) -0.00289 -3.25375 -1.16102 -1.08534 8 H(1) 0.01599 71.45237 25.49598 23.83395 9 C(13) 0.07153 80.41019 28.69235 26.82195 10 H(1) -0.00387 -17.31725 -6.17922 -5.77641 11 H(1) -0.02167 -96.84386 -34.55629 -32.30363 12 C(13) -0.00691 -7.76538 -2.77088 -2.59025 13 H(1) 0.00317 14.16449 5.05424 4.72477 14 H(1) 0.00291 12.98655 4.63392 4.33185 15 H(1) 0.01854 82.86036 29.56664 27.63924 16 O(17) 0.01967 -11.92512 -4.25518 -3.97779 17 O(17) 0.04048 -24.54140 -8.75698 -8.18613 18 H(1) -0.00004 -0.18289 -0.06526 -0.06100 19 O(17) -0.00094 0.57054 0.20358 0.19031 20 O(17) 0.00157 -0.95341 -0.34020 -0.31802 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001316 0.004768 -0.003452 2 Atom -0.001441 0.003512 -0.002071 3 Atom -0.000590 0.002568 -0.001978 4 Atom 0.000560 0.001711 -0.002271 5 Atom 0.035148 -0.012530 -0.022617 6 Atom 0.000540 -0.002103 0.001563 7 Atom -0.001203 0.016593 -0.015389 8 Atom -0.006457 0.005656 0.000800 9 Atom 0.124954 -0.019729 -0.105225 10 Atom -0.022042 -0.014969 0.037011 11 Atom 0.138456 -0.068136 -0.070320 12 Atom 0.029020 -0.015042 -0.013977 13 Atom 0.001633 -0.006627 0.004995 14 Atom 0.005911 -0.000049 -0.005861 15 Atom 0.008716 -0.004607 -0.004110 16 Atom 0.444856 -0.236717 -0.208139 17 Atom 1.578374 -0.759590 -0.818784 18 Atom -0.001027 0.002594 -0.001567 19 Atom 0.001584 0.001097 -0.002681 20 Atom -0.000659 0.002007 -0.001348 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003376 0.000188 -0.001210 2 Atom 0.001735 0.000935 0.001587 3 Atom 0.002051 -0.000049 -0.001090 4 Atom 0.003073 -0.000121 -0.000661 5 Atom -0.008946 0.021090 -0.009183 6 Atom 0.003305 -0.004750 -0.005537 7 Atom -0.020348 0.012961 -0.010324 8 Atom 0.001223 -0.000693 -0.006001 9 Atom -0.386544 0.331961 -0.272547 10 Atom -0.018490 0.006688 0.022718 11 Atom -0.093316 0.107826 -0.041668 12 Atom -0.008414 -0.001573 -0.002198 13 Atom -0.002169 -0.009127 0.001664 14 Atom 0.008938 -0.002975 -0.003104 15 Atom -0.003355 -0.000183 -0.002568 16 Atom -0.052934 -0.007965 -0.031500 17 Atom -0.668204 0.535269 -0.131825 18 Atom -0.001603 -0.000445 0.001056 19 Atom 0.001050 0.001166 0.007880 20 Atom -0.003566 -0.005077 0.002995 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.530 -0.189 -0.177 -0.4262 0.2844 0.8588 1 C(13) Bbb -0.0024 -0.326 -0.116 -0.109 0.8126 -0.2967 0.5016 Bcc 0.0064 0.856 0.305 0.286 0.3974 0.9116 -0.1046 Baa -0.0028 -1.475 -0.526 -0.492 -0.5058 -0.0774 0.8592 2 H(1) Bbb -0.0018 -0.952 -0.340 -0.317 0.8065 -0.3959 0.4391 Bcc 0.0045 2.426 0.866 0.809 0.3062 0.9150 0.2626 Baa -0.0024 -1.274 -0.455 -0.425 -0.3664 0.3420 0.8653 3 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 0.8292 -0.3019 0.4704 Bcc 0.0038 2.002 0.715 0.668 0.4221 0.8899 -0.1729 Baa -0.0025 -1.347 -0.481 -0.449 -0.3558 0.3907 0.8490 4 H(1) Bbb -0.0018 -0.955 -0.341 -0.318 0.6879 -0.5055 0.5209 Bcc 0.0043 2.302 0.821 0.768 0.6327 0.7693 -0.0889 Baa -0.0316 -4.234 -1.511 -1.412 -0.2451 0.3256 0.9132 5 C(13) Bbb -0.0128 -1.713 -0.611 -0.571 0.2842 0.9247 -0.2534 Bcc 0.0443 5.947 2.122 1.984 0.9269 -0.1974 0.3192 Baa -0.0061 -3.258 -1.162 -1.087 0.0269 0.8025 0.5961 6 H(1) Bbb -0.0033 -1.736 -0.619 -0.579 0.8357 -0.3452 0.4271 Bcc 0.0094 4.994 1.782 1.666 -0.5486 -0.4866 0.6799 Baa -0.0232 -3.109 -1.109 -1.037 -0.5522 -0.0668 0.8311 7 C(13) Bbb -0.0117 -1.571 -0.561 -0.524 0.6282 0.6221 0.4674 Bcc 0.0349 4.681 1.670 1.561 -0.5482 0.7801 -0.3015 Baa -0.0066 -3.511 -1.253 -1.171 0.9958 -0.0893 0.0209 8 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 0.0324 0.5558 0.8307 Bcc 0.0098 5.241 1.870 1.748 0.0858 0.8265 -0.5563 Baa -0.3424 -45.946 -16.395 -15.326 0.7251 0.3882 -0.5688 9 C(13) Bbb -0.3382 -45.386 -16.195 -15.139 0.1321 0.7322 0.6682 Bcc 0.6806 91.332 32.590 30.465 0.6758 -0.5597 0.4796 Baa -0.0424 -22.647 -8.081 -7.554 0.6939 0.6748 -0.2513 10 H(1) Bbb -0.0031 -1.652 -0.589 -0.551 0.7201 -0.6484 0.2472 Bcc 0.0455 24.299 8.670 8.105 -0.0038 0.3525 0.9358 Baa -0.1163 -62.050 -22.141 -20.698 -0.3404 0.1443 0.9291 11 H(1) Bbb -0.1040 -55.513 -19.808 -18.517 0.3636 0.9315 -0.0115 Bcc 0.2203 117.563 41.949 39.215 0.8672 -0.3339 0.3696 Baa -0.0181 -2.425 -0.865 -0.809 0.1674 0.8402 0.5159 12 C(13) Bbb -0.0125 -1.682 -0.600 -0.561 -0.0712 -0.5116 0.8563 Bcc 0.0306 4.106 1.465 1.370 0.9833 -0.1800 -0.0258 Baa -0.0073 -3.876 -1.383 -1.293 0.3982 0.9006 0.1742 13 H(1) Bbb -0.0057 -3.037 -1.084 -1.013 0.6597 -0.4131 0.6277 Bcc 0.0130 6.913 2.467 2.306 -0.6373 0.1351 0.7587 Baa -0.0074 -3.959 -1.413 -1.320 -0.2398 0.6092 0.7559 14 H(1) Bbb -0.0059 -3.131 -1.117 -1.044 0.5683 -0.5432 0.6181 Bcc 0.0133 7.090 2.530 2.365 0.7871 0.5778 -0.2159 Baa -0.0074 -3.939 -1.406 -1.314 0.1677 0.7710 0.6144 15 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.1694 -0.5914 0.7884 Bcc 0.0095 5.083 1.814 1.696 0.9712 -0.2363 0.0315 Baa -0.2604 18.844 6.724 6.286 0.0697 0.8498 0.5225 16 O(17) Bbb -0.1886 13.644 4.869 4.551 -0.0329 -0.5216 0.8526 Bcc 0.4490 -32.488 -11.593 -10.837 0.9970 -0.0766 -0.0084 Baa -0.9446 68.352 24.390 22.800 0.3213 0.7358 -0.5961 17 O(17) Bbb -0.9243 66.881 23.865 22.309 0.0017 0.6291 0.7774 Bcc 1.8689 -135.233 -48.254 -45.109 0.9470 -0.2508 0.2009 Baa -0.0018 -0.980 -0.350 -0.327 0.2612 -0.1334 0.9560 18 H(1) Bbb -0.0016 -0.868 -0.310 -0.290 0.9006 0.3901 -0.1916 Bcc 0.0035 1.848 0.659 0.616 -0.3473 0.9111 0.2221 Baa -0.0089 0.644 0.230 0.215 -0.0257 -0.6171 0.7865 19 O(17) Bbb 0.0012 -0.087 -0.031 -0.029 0.9691 -0.2083 -0.1318 Bcc 0.0077 -0.557 -0.199 -0.186 0.2451 0.7588 0.6034 Baa -0.0061 0.442 0.158 0.147 0.6957 0.0411 0.7171 20 O(17) Bbb -0.0017 0.124 0.044 0.041 0.4269 0.7792 -0.4588 Bcc 0.0078 -0.565 -0.202 -0.189 -0.5777 0.6254 0.5246 --------------------------------------------------------------------------------- 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 ----1854.5951 -5.3021 -0.0005 0.0006 0.0010 4.2510 Low frequencies --- 9.9722 50.3482 113.9842 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.9076256 6.7535611 67.7231706 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 -- -1854.5951 50.3144 113.9698 Red. masses -- 1.1082 3.6319 5.4238 Frc consts -- 2.2457 0.0054 0.0415 IR Inten -- 905.4111 0.7243 2.5115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.19 0.17 -0.06 -0.03 2 1 0.00 0.00 0.00 -0.04 -0.11 0.23 0.16 0.02 -0.06 3 1 0.00 0.00 0.00 -0.01 0.07 0.26 0.29 -0.07 -0.08 4 1 0.00 -0.01 0.00 -0.02 0.01 0.20 0.15 -0.19 0.04 5 6 0.00 0.00 0.01 0.00 0.01 0.05 0.05 -0.01 0.00 6 1 0.01 0.01 0.00 0.05 0.09 0.03 0.04 -0.07 0.03 7 6 0.01 0.00 0.00 0.01 0.02 -0.02 0.05 0.10 -0.07 8 1 -0.02 -0.02 -0.01 0.06 -0.03 -0.06 0.13 0.08 -0.11 9 6 -0.05 0.04 -0.03 -0.02 0.02 0.01 -0.01 0.12 -0.06 10 1 0.08 -0.08 0.03 -0.22 0.06 -0.01 -0.08 0.15 -0.08 11 1 0.88 -0.29 0.36 0.03 -0.03 -0.17 -0.06 0.08 -0.09 12 6 0.01 -0.01 0.00 0.12 -0.01 0.25 0.05 0.07 0.02 13 1 0.00 0.01 0.00 0.33 -0.04 0.25 0.08 0.13 0.00 14 1 -0.01 0.00 0.00 0.13 -0.01 0.27 0.16 0.05 0.10 15 1 0.01 0.00 -0.01 0.03 0.00 0.44 -0.03 -0.04 0.04 16 8 0.01 0.02 0.00 -0.03 -0.08 -0.02 -0.08 0.01 0.04 17 8 -0.04 -0.02 -0.02 0.03 -0.05 -0.17 -0.10 0.01 0.05 18 1 0.00 0.00 0.00 -0.07 0.03 -0.24 -0.48 -0.29 -0.17 19 8 0.00 0.00 0.00 -0.04 0.09 -0.09 0.10 0.16 -0.11 20 8 0.00 0.00 0.00 -0.04 0.02 -0.16 -0.17 -0.34 0.15 4 5 6 A A A Frequencies -- 157.1672 204.2680 211.3530 Red. masses -- 2.6197 1.4241 1.5638 Frc consts -- 0.0381 0.0350 0.0412 IR Inten -- 2.8455 0.4409 42.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.07 0.07 -0.02 -0.04 0.10 -0.05 -0.04 2 1 -0.09 0.14 -0.17 -0.27 0.32 -0.28 0.40 -0.15 0.09 3 1 0.20 -0.11 -0.22 0.51 -0.21 -0.38 -0.10 0.05 0.12 4 1 0.02 -0.10 0.12 0.05 -0.20 0.45 0.09 -0.07 -0.37 5 6 -0.02 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.01 6 1 0.01 -0.08 0.05 -0.05 0.00 0.01 -0.09 -0.02 -0.01 7 6 -0.01 0.03 -0.05 -0.01 0.02 0.06 -0.01 0.04 0.05 8 1 0.00 0.10 -0.01 -0.01 0.02 0.06 0.00 0.05 0.06 9 6 0.01 0.02 -0.15 0.00 0.01 0.04 0.01 0.03 0.01 10 1 -0.11 0.12 -0.19 0.03 0.02 0.04 0.03 0.07 0.00 11 1 0.02 0.01 -0.22 0.01 0.00 0.02 0.00 0.02 0.00 12 6 0.16 -0.12 0.04 -0.02 0.00 -0.01 0.01 -0.04 -0.01 13 1 0.40 -0.35 0.10 -0.07 0.01 -0.01 0.00 -0.08 0.01 14 1 0.14 -0.12 -0.14 -0.01 0.00 -0.01 0.05 -0.04 -0.06 15 1 0.06 -0.01 0.35 -0.01 -0.02 -0.05 0.00 -0.04 0.01 16 8 -0.15 0.04 0.07 0.04 -0.02 -0.01 0.03 -0.01 0.00 17 8 -0.06 0.02 0.05 0.04 -0.01 -0.06 0.00 0.00 0.01 18 1 0.12 0.08 0.25 -0.06 0.01 0.01 -0.23 0.05 0.71 19 8 -0.01 -0.07 0.02 -0.07 0.01 0.05 -0.06 0.02 0.04 20 8 0.05 0.09 0.04 -0.05 0.01 -0.04 -0.06 0.00 -0.10 7 8 9 A A A Frequencies -- 217.9593 241.5759 276.2274 Red. masses -- 1.5670 1.1656 2.5180 Frc consts -- 0.0439 0.0401 0.1132 IR Inten -- 50.4325 5.4581 12.8787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 0.01 0.01 -0.02 0.05 0.01 -0.05 2 1 -0.27 0.08 -0.04 0.07 0.00 0.00 0.21 -0.01 0.00 3 1 0.04 -0.02 -0.06 -0.05 0.01 0.00 -0.07 0.02 0.00 4 1 -0.06 0.08 0.24 0.01 0.02 -0.09 0.05 0.01 -0.23 5 6 0.02 0.00 -0.02 0.01 0.00 0.01 0.01 0.01 0.02 6 1 0.08 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 7 6 0.03 -0.03 -0.05 0.01 -0.01 0.02 0.02 0.00 0.02 8 1 0.01 -0.02 -0.04 0.01 0.00 0.02 0.02 0.11 0.09 9 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.08 10 1 -0.05 -0.06 0.01 -0.01 0.02 0.00 -0.08 0.04 -0.09 11 1 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 -0.10 12 6 -0.01 0.13 0.04 -0.01 0.07 0.00 0.05 0.16 0.05 13 1 0.06 0.14 0.03 0.18 -0.38 0.13 0.06 0.54 -0.07 14 1 -0.13 0.15 0.07 -0.34 0.15 -0.43 0.14 0.13 0.44 15 1 0.03 0.21 0.07 0.11 0.52 0.32 -0.01 -0.08 -0.13 16 8 0.00 0.01 -0.01 0.03 0.00 0.00 -0.04 0.02 0.04 17 8 -0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.03 -0.03 18 1 -0.13 -0.02 0.81 0.01 -0.05 -0.26 0.17 -0.09 -0.38 19 8 0.04 -0.07 -0.03 -0.03 -0.03 0.02 -0.10 -0.19 0.11 20 8 0.03 -0.07 -0.04 -0.03 -0.04 -0.02 0.00 -0.05 -0.05 10 11 12 A A A Frequencies -- 293.7046 322.2746 356.6400 Red. masses -- 5.3287 3.1660 5.2953 Frc consts -- 0.2708 0.1937 0.3968 IR Inten -- 1.5911 2.3383 1.4490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.13 0.17 -0.11 0.12 -0.14 -0.04 -0.06 2 1 -0.19 -0.16 0.13 0.22 -0.25 0.19 -0.19 0.01 -0.09 3 1 0.23 0.12 0.18 0.41 0.12 0.25 -0.26 -0.15 -0.12 4 1 0.01 -0.06 0.37 0.13 -0.40 0.17 -0.12 0.12 -0.06 5 6 0.03 0.03 -0.15 -0.04 0.04 -0.09 -0.03 -0.09 0.03 6 1 -0.05 0.20 -0.27 -0.01 0.04 -0.07 -0.09 -0.07 -0.01 7 6 -0.01 0.05 -0.01 -0.07 -0.04 -0.11 -0.02 0.03 -0.04 8 1 -0.04 0.14 0.05 -0.17 -0.10 -0.13 0.08 0.02 -0.07 9 6 -0.03 0.07 -0.06 0.03 -0.12 0.02 0.16 0.00 -0.09 10 1 -0.02 0.06 -0.05 0.06 -0.25 0.08 0.17 0.01 -0.10 11 1 -0.16 0.17 0.05 0.09 -0.07 0.10 0.11 -0.07 -0.07 12 6 0.06 -0.05 0.04 -0.02 0.04 0.02 0.20 0.16 -0.05 13 1 0.14 -0.08 0.04 0.00 0.08 0.00 0.27 0.33 -0.11 14 1 0.19 -0.08 0.04 -0.17 0.08 0.05 0.09 0.18 0.14 15 1 -0.06 -0.15 0.14 0.07 0.15 -0.02 0.24 0.18 -0.11 16 8 0.25 0.01 -0.24 -0.06 0.11 -0.05 0.10 -0.13 -0.01 17 8 -0.23 0.00 0.24 0.11 0.06 0.02 0.08 -0.18 0.11 18 1 0.07 -0.03 -0.22 0.05 0.05 0.07 -0.12 0.14 0.12 19 8 -0.06 -0.07 0.06 -0.07 -0.07 -0.08 -0.13 0.08 -0.06 20 8 -0.01 -0.01 -0.05 -0.06 0.07 0.10 -0.19 0.15 0.15 13 14 15 A A A Frequencies -- 444.6667 495.9631 585.8259 Red. masses -- 4.9983 3.6548 3.6609 Frc consts -- 0.5823 0.5297 0.7402 IR Inten -- 2.1541 4.2405 8.6345 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.02 0.10 0.18 -0.02 0.11 0.21 0.01 2 1 0.23 0.28 -0.05 0.16 0.27 -0.04 0.22 0.33 -0.01 3 1 -0.02 -0.04 -0.11 0.03 0.10 -0.08 0.16 0.18 -0.05 4 1 0.12 0.17 -0.16 0.10 0.21 -0.10 0.09 0.09 -0.06 5 6 0.14 0.01 0.18 0.07 0.11 0.01 -0.03 0.14 -0.01 6 1 0.20 0.02 0.19 0.12 0.18 0.00 0.00 0.29 -0.07 7 6 0.02 -0.08 -0.10 0.05 -0.02 -0.02 -0.04 -0.01 0.03 8 1 0.28 -0.09 -0.16 -0.08 -0.13 -0.06 -0.16 -0.02 0.05 9 6 -0.19 -0.04 -0.13 0.16 -0.09 0.15 -0.07 -0.08 -0.09 10 1 -0.31 -0.06 -0.12 0.40 -0.34 0.26 -0.36 0.19 -0.21 11 1 -0.08 0.13 -0.11 -0.20 -0.04 0.32 0.17 -0.24 -0.30 12 6 -0.14 -0.06 0.05 0.08 -0.01 0.00 -0.08 -0.01 0.01 13 1 -0.01 -0.04 0.03 -0.02 -0.03 0.01 -0.01 0.08 -0.02 14 1 -0.07 -0.08 0.10 0.00 0.01 -0.05 -0.17 0.01 0.11 15 1 -0.23 -0.13 0.15 0.18 0.07 -0.09 -0.05 0.02 -0.01 16 8 0.23 -0.05 0.11 -0.09 -0.07 -0.04 -0.08 -0.05 -0.07 17 8 -0.05 0.07 -0.04 -0.23 -0.05 -0.07 0.11 -0.22 0.14 18 1 0.06 0.07 0.12 0.03 0.02 0.03 -0.03 -0.01 -0.02 19 8 -0.07 -0.08 -0.16 -0.04 -0.04 -0.03 0.04 0.04 0.02 20 8 -0.08 0.10 0.11 -0.03 0.03 0.03 0.03 -0.02 -0.02 16 17 18 A A A Frequencies -- 607.0860 678.0026 814.7973 Red. masses -- 3.8205 3.6330 1.4506 Frc consts -- 0.8296 0.9840 0.5674 IR Inten -- 7.0597 7.0350 1.1204 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.00 -0.01 0.02 0.01 0.00 2 1 -0.21 -0.14 -0.01 -0.29 -0.28 0.00 -0.04 -0.02 0.00 3 1 -0.13 0.04 0.04 -0.09 0.08 0.10 -0.02 0.02 0.02 4 1 0.06 0.34 0.09 0.09 0.36 0.18 0.03 0.10 0.03 5 6 0.18 -0.06 -0.12 0.24 -0.09 -0.16 0.02 -0.01 -0.02 6 1 0.24 -0.13 -0.06 0.26 -0.19 -0.09 0.03 -0.06 0.01 7 6 0.08 0.13 -0.14 0.11 -0.12 0.12 -0.04 0.08 -0.06 8 1 0.09 0.18 -0.11 -0.03 -0.15 0.14 -0.07 0.21 0.02 9 6 -0.02 0.22 0.13 -0.02 -0.15 -0.07 -0.03 -0.03 -0.08 10 1 -0.07 0.06 0.19 -0.18 0.12 -0.19 0.51 -0.44 0.10 11 1 0.04 0.02 0.06 0.07 -0.14 -0.17 -0.15 0.08 0.31 12 6 -0.09 -0.02 0.05 -0.02 -0.02 -0.01 -0.06 -0.02 -0.01 13 1 -0.36 -0.25 0.14 0.09 0.12 -0.06 0.33 0.06 -0.06 14 1 0.20 -0.08 -0.24 -0.20 0.01 0.16 -0.06 -0.02 0.22 15 1 -0.16 -0.18 0.00 0.04 0.06 -0.02 -0.22 -0.01 0.30 16 8 -0.10 -0.02 0.00 -0.07 0.05 -0.01 0.00 -0.03 0.03 17 8 0.12 -0.10 0.05 -0.04 0.06 -0.02 0.04 -0.02 -0.01 18 1 0.07 0.01 -0.01 -0.15 0.07 0.01 -0.06 0.00 -0.03 19 8 -0.08 -0.12 -0.01 -0.02 0.11 0.12 0.01 0.04 0.07 20 8 -0.05 0.03 0.02 -0.11 0.06 0.00 0.01 -0.01 -0.02 19 20 21 A A A Frequencies -- 881.6884 903.8946 940.7766 Red. masses -- 2.2883 1.9758 2.4762 Frc consts -- 1.0481 0.9511 1.2912 IR Inten -- 20.4209 2.0138 3.3578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.05 -0.02 -0.09 0.04 -0.09 0.02 -0.08 2 1 0.16 0.29 -0.04 0.04 0.19 -0.06 0.03 -0.27 0.08 3 1 -0.14 -0.34 -0.19 -0.22 -0.37 -0.16 0.31 0.41 0.16 4 1 -0.04 -0.10 -0.19 -0.01 0.05 -0.14 -0.15 -0.45 0.07 5 6 0.00 0.00 0.09 0.03 0.00 0.07 -0.10 0.08 -0.05 6 1 0.03 0.27 -0.05 0.12 0.15 0.03 -0.13 0.00 -0.01 7 6 0.16 -0.07 0.08 0.03 0.15 -0.12 0.24 0.05 -0.01 8 1 0.41 -0.08 0.02 0.03 0.27 -0.03 0.44 0.12 -0.01 9 6 -0.01 0.03 -0.03 0.05 -0.10 -0.02 0.06 -0.05 -0.04 10 1 0.26 -0.08 0.03 -0.21 -0.12 -0.02 -0.03 -0.09 -0.03 11 1 -0.06 -0.05 0.14 0.14 -0.02 -0.17 -0.02 -0.04 -0.03 12 6 -0.06 0.02 -0.01 -0.03 -0.07 0.07 -0.08 -0.04 0.05 13 1 0.17 -0.05 -0.01 -0.28 0.07 0.04 -0.10 -0.02 0.05 14 1 0.14 -0.03 0.06 -0.39 0.00 0.06 -0.14 -0.03 0.07 15 1 -0.28 -0.11 0.25 0.29 0.15 -0.26 -0.04 -0.01 0.01 16 8 -0.09 0.03 -0.16 0.00 0.02 -0.05 0.03 0.01 0.07 17 8 0.04 0.03 0.04 -0.02 0.02 0.01 -0.02 -0.06 -0.02 18 1 0.02 0.01 0.03 -0.05 0.00 -0.03 0.00 0.02 0.00 19 8 0.00 -0.01 -0.02 0.00 0.02 0.06 0.01 -0.01 0.02 20 8 -0.04 0.02 0.01 0.01 -0.01 -0.01 -0.05 0.02 0.01 22 23 24 A A A Frequencies -- 975.3161 1033.1677 1034.9452 Red. masses -- 2.3720 4.0649 1.6722 Frc consts -- 1.3294 2.5565 1.0553 IR Inten -- 20.7680 3.1664 6.9876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.03 0.02 0.01 0.01 0.07 0.07 -0.02 2 1 0.26 0.21 0.04 -0.04 0.02 -0.01 -0.12 -0.08 0.00 3 1 0.13 -0.04 -0.08 -0.03 0.00 0.01 0.00 0.18 0.11 4 1 -0.10 -0.34 -0.16 0.04 0.12 0.04 0.10 0.27 0.16 5 6 0.00 0.00 -0.03 -0.02 -0.03 0.02 -0.08 -0.08 0.06 6 1 0.35 0.15 0.04 -0.16 -0.09 0.00 -0.38 -0.26 0.01 7 6 0.00 -0.10 -0.14 -0.09 0.05 0.06 0.01 0.00 0.00 8 1 -0.20 -0.01 -0.03 -0.05 0.09 0.07 0.43 0.15 0.01 9 6 -0.06 0.00 0.00 0.05 0.07 0.03 -0.07 -0.03 -0.03 10 1 -0.23 -0.27 0.11 0.33 0.40 -0.09 -0.15 -0.40 0.12 11 1 -0.06 0.04 0.08 0.04 0.05 -0.07 -0.02 0.03 0.08 12 6 0.07 0.07 -0.01 -0.04 -0.09 0.01 0.07 0.02 0.02 13 1 -0.12 -0.14 0.06 0.12 0.20 -0.08 -0.21 -0.05 0.06 14 1 0.35 0.01 -0.29 -0.42 -0.01 0.31 0.07 0.02 -0.19 15 1 -0.03 -0.12 -0.07 0.13 0.20 0.02 0.16 -0.01 -0.19 16 8 0.02 -0.01 0.03 0.00 0.02 0.00 -0.03 -0.05 -0.07 17 8 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.06 0.02 18 1 -0.07 0.04 -0.05 0.20 0.00 -0.04 0.00 0.01 -0.01 19 8 0.12 0.01 0.15 0.29 -0.17 -0.03 0.04 0.00 0.02 20 8 -0.12 0.05 -0.04 -0.24 0.08 -0.06 -0.02 0.01 -0.01 25 26 27 A A A Frequencies -- 1075.9457 1091.9650 1132.7576 Red. masses -- 2.0956 3.7444 2.7620 Frc consts -- 1.4294 2.6306 2.0881 IR Inten -- 10.2321 9.7226 17.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 -0.02 0.06 0.02 0.03 0.09 0.03 2 1 -0.30 -0.13 -0.09 0.19 0.11 0.07 0.13 0.15 0.04 3 1 -0.31 -0.21 0.01 0.15 0.09 0.00 0.10 0.14 0.04 4 1 0.13 0.39 0.09 -0.04 -0.15 -0.02 0.02 0.04 0.03 5 6 -0.05 0.08 0.04 0.04 -0.15 0.05 -0.07 -0.18 0.05 6 1 -0.24 0.00 0.00 0.14 -0.16 0.09 -0.04 -0.39 0.16 7 6 0.03 0.03 0.02 -0.02 -0.05 0.00 -0.03 -0.07 -0.12 8 1 -0.14 -0.03 0.02 0.39 0.04 -0.02 -0.04 -0.08 -0.12 9 6 0.03 -0.09 -0.02 -0.11 0.07 0.02 0.22 0.00 -0.03 10 1 -0.20 -0.14 0.00 0.10 -0.12 0.11 0.25 0.32 -0.17 11 1 -0.08 -0.07 -0.01 -0.36 0.18 0.06 0.21 -0.10 -0.32 12 6 -0.02 0.08 -0.01 0.08 -0.07 -0.02 -0.13 0.05 0.06 13 1 -0.02 -0.20 0.08 0.07 0.19 -0.10 -0.15 -0.17 0.13 14 1 0.37 0.00 -0.17 -0.24 0.01 0.07 0.14 -0.02 0.00 15 1 -0.26 -0.20 0.10 0.32 0.20 -0.16 -0.28 -0.15 0.15 16 8 0.04 0.14 0.03 0.02 0.28 -0.03 0.02 0.05 -0.05 17 8 -0.03 -0.12 -0.04 -0.02 -0.22 -0.06 -0.04 0.01 -0.01 18 1 0.03 0.00 -0.01 -0.04 0.00 0.01 -0.09 0.02 -0.01 19 8 0.05 -0.02 0.00 -0.04 0.02 0.01 -0.02 0.04 0.07 20 8 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1150.2019 1181.3909 1191.0048 Red. masses -- 2.0342 1.3947 2.4369 Frc consts -- 1.5856 1.1469 2.0367 IR Inten -- 0.2077 12.0021 8.4450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.02 0.02 0.08 -0.07 0.06 0.06 2 1 -0.02 0.04 -0.01 0.09 0.28 -0.01 0.31 0.25 0.09 3 1 -0.03 0.02 0.03 -0.04 -0.15 -0.08 0.21 0.01 -0.09 4 1 0.03 0.10 0.03 0.02 0.10 -0.12 -0.10 -0.22 -0.14 5 6 -0.07 -0.04 0.03 -0.06 -0.04 -0.10 0.08 -0.13 -0.07 6 1 -0.09 -0.15 0.08 -0.12 -0.11 -0.09 0.01 -0.19 -0.07 7 6 0.09 0.05 -0.12 0.04 0.01 0.01 -0.05 0.18 0.13 8 1 0.04 -0.11 -0.20 -0.09 0.00 0.04 0.03 0.35 0.22 9 6 -0.05 -0.04 0.17 0.03 0.00 -0.07 0.01 -0.14 0.04 10 1 -0.45 0.30 0.01 -0.17 0.29 -0.19 -0.26 -0.20 0.05 11 1 0.04 -0.13 0.11 -0.26 -0.04 0.73 0.13 -0.10 -0.18 12 6 0.02 -0.03 -0.15 0.00 -0.01 0.04 0.00 0.07 -0.05 13 1 0.53 0.13 -0.23 -0.12 -0.01 0.05 0.11 -0.15 0.01 14 1 0.01 -0.03 0.24 -0.06 0.00 -0.04 0.25 0.01 -0.04 15 1 -0.10 0.09 0.22 0.06 -0.01 -0.08 -0.21 -0.13 0.11 16 8 0.01 -0.01 -0.02 0.01 0.00 0.04 0.00 0.02 0.01 17 8 0.00 0.02 0.00 0.02 0.00 -0.02 -0.02 0.01 -0.01 18 1 -0.03 0.01 -0.01 0.01 0.00 0.01 0.12 -0.03 0.01 19 8 -0.01 0.00 0.05 -0.01 0.00 -0.01 0.01 -0.03 -0.08 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1205.4257 1263.8633 1348.8333 Red. masses -- 1.7805 1.4106 1.2949 Frc consts -- 1.5243 1.3276 1.3880 IR Inten -- 17.7960 14.1529 6.0883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.10 0.01 -0.02 0.00 0.04 -0.01 -0.03 2 1 -0.03 -0.33 0.04 -0.06 0.00 -0.03 -0.06 0.02 -0.06 3 1 0.11 0.23 0.10 -0.02 -0.04 -0.01 -0.04 0.10 0.10 4 1 -0.06 -0.20 0.16 0.02 0.07 -0.04 0.06 0.14 0.07 5 6 0.10 0.02 0.16 0.01 0.04 -0.06 -0.10 -0.05 0.00 6 1 0.21 0.02 0.21 0.05 0.29 -0.17 0.50 0.21 0.13 7 6 -0.07 0.04 -0.01 -0.13 -0.05 -0.03 0.05 -0.04 -0.01 8 1 -0.06 0.07 0.02 0.83 0.25 -0.05 -0.13 0.57 0.41 9 6 0.04 -0.05 -0.03 0.05 -0.03 0.04 -0.04 -0.03 0.03 10 1 -0.24 0.28 -0.17 -0.07 0.19 -0.05 0.19 0.18 -0.04 11 1 -0.17 -0.11 0.60 0.07 -0.03 0.10 0.00 -0.06 -0.04 12 6 0.00 0.02 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 13 1 -0.03 -0.07 0.04 0.05 -0.04 0.00 0.06 0.01 0.00 14 1 0.06 0.00 -0.04 0.07 -0.01 0.04 0.08 -0.01 -0.07 15 1 -0.05 -0.06 0.00 -0.05 0.00 0.04 0.05 0.01 -0.08 16 8 -0.03 0.01 -0.08 0.00 0.00 0.04 0.01 0.00 0.00 17 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 18 1 0.01 0.00 -0.01 -0.07 0.01 -0.01 0.01 0.00 0.00 19 8 0.02 -0.01 0.00 0.00 0.01 0.03 -0.01 0.00 -0.04 20 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1360.7578 1365.7686 1381.2165 Red. masses -- 1.4515 1.3053 1.2737 Frc consts -- 1.5835 1.4346 1.4317 IR Inten -- 5.9529 4.0202 4.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 -0.04 0.02 -0.03 -0.01 2 1 0.00 0.03 -0.01 0.10 0.01 -0.01 -0.02 0.09 -0.06 3 1 0.00 -0.01 0.00 0.08 0.17 0.09 -0.01 0.08 0.09 4 1 0.00 0.02 -0.02 0.03 0.15 0.15 0.04 0.14 0.03 5 6 -0.02 0.02 -0.03 -0.01 -0.14 0.03 -0.08 0.00 -0.03 6 1 0.24 -0.14 0.16 -0.07 0.75 -0.43 0.59 -0.04 0.27 7 6 0.00 0.10 0.01 0.01 0.05 0.00 -0.03 0.03 0.06 8 1 0.22 -0.39 -0.34 -0.12 -0.26 -0.16 0.14 -0.25 -0.15 9 6 -0.11 -0.10 0.01 0.00 -0.01 -0.01 0.06 0.05 -0.03 10 1 0.51 0.34 -0.15 0.01 0.00 -0.02 -0.29 -0.27 0.09 11 1 -0.01 -0.04 -0.06 -0.02 0.03 0.00 0.00 0.05 0.03 12 6 0.03 0.04 0.04 0.00 0.01 0.00 0.02 -0.01 -0.03 13 1 0.01 -0.06 0.07 -0.02 -0.02 0.01 -0.15 -0.02 -0.01 14 1 0.09 0.03 -0.20 -0.01 0.01 -0.01 -0.18 0.02 0.15 15 1 0.06 -0.12 -0.20 -0.02 -0.03 0.00 -0.11 -0.02 0.18 16 8 0.01 -0.01 -0.01 0.00 0.01 0.04 0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.12 -0.03 0.03 0.11 -0.03 0.02 0.32 -0.08 0.07 19 8 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.00 20 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 37 38 39 A A A Frequencies -- 1408.7783 1419.1814 1424.6094 Red. masses -- 1.1678 1.2804 1.3564 Frc consts -- 1.3655 1.5195 1.6220 IR Inten -- 82.2405 10.2426 7.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.04 -0.08 -0.01 -0.07 -0.11 -0.01 2 1 -0.03 -0.09 0.04 0.18 0.26 -0.08 0.25 0.34 -0.09 3 1 -0.03 -0.08 -0.07 0.20 0.20 0.16 0.32 0.26 0.20 4 1 -0.01 -0.08 -0.02 0.01 0.31 0.03 0.01 0.42 0.02 5 6 0.02 0.01 0.01 0.01 0.03 0.00 0.04 0.05 0.01 6 1 -0.16 -0.03 -0.05 0.02 -0.08 0.06 -0.23 -0.13 -0.01 7 6 0.00 -0.03 -0.04 -0.01 0.00 0.02 0.01 -0.03 -0.04 8 1 -0.01 0.12 0.05 0.01 -0.09 -0.04 -0.02 0.14 0.08 9 6 0.00 0.00 0.01 0.03 0.02 -0.02 -0.03 -0.01 0.02 10 1 0.01 0.02 0.00 -0.12 -0.12 0.03 0.12 0.12 -0.03 11 1 0.01 0.01 0.00 0.01 0.03 0.02 -0.01 -0.05 -0.02 12 6 -0.03 0.00 0.01 -0.11 -0.02 0.04 0.07 0.01 -0.03 13 1 0.14 0.01 -0.01 0.44 0.09 -0.04 -0.28 -0.03 0.02 14 1 0.09 -0.02 -0.05 0.38 -0.11 -0.13 -0.25 0.07 0.06 15 1 0.07 0.04 -0.11 0.27 0.23 -0.32 -0.17 -0.15 0.20 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.88 -0.23 0.19 -0.06 0.02 -0.01 0.15 -0.04 0.03 19 8 -0.02 0.06 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 20 8 -0.04 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1491.0308 1492.5757 1498.2767 Red. masses -- 1.0414 1.0460 1.0502 Frc consts -- 1.3640 1.3729 1.3890 IR Inten -- 3.3735 11.1605 5.2305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.03 -0.42 0.19 0.03 0.10 -0.04 0.08 0.01 0.02 3 1 0.54 -0.17 -0.35 -0.13 0.03 0.08 -0.07 -0.03 -0.01 4 1 0.02 0.38 -0.34 -0.01 -0.09 0.10 0.00 -0.02 0.11 5 6 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 6 1 0.07 0.05 0.03 -0.02 -0.02 -0.01 0.01 -0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 8 1 -0.02 -0.01 0.00 -0.01 -0.02 -0.02 0.03 0.00 -0.01 9 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 -0.02 0.00 10 1 0.02 0.01 -0.01 0.09 0.06 -0.05 0.00 0.01 -0.01 11 1 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.08 -0.01 12 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 -0.05 0.03 13 1 -0.11 0.03 -0.01 -0.42 -0.12 0.04 -0.16 0.66 -0.18 14 1 0.12 -0.03 0.04 0.46 -0.11 0.37 0.12 -0.04 -0.53 15 1 0.04 0.14 0.09 0.19 0.52 0.24 -0.10 0.11 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.03 -0.01 0.01 0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.6640 1587.1089 3014.2660 Red. masses -- 1.0513 1.0581 1.0831 Frc consts -- 1.4023 1.5703 5.7979 IR Inten -- 6.4975 16.6880 12.4747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.59 -0.18 0.24 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.15 -0.26 -0.23 0.01 0.01 0.00 -0.01 0.01 -0.01 4 1 0.01 0.17 0.59 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 6 1 0.03 -0.05 0.03 0.00 -0.01 0.01 0.05 -0.07 -0.14 7 6 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.04 -0.07 8 1 0.03 0.02 0.01 -0.02 0.01 0.02 0.18 -0.51 0.82 9 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.05 0.10 -0.05 0.01 -0.02 -0.06 11 1 0.01 0.02 0.00 0.31 0.93 0.11 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.03 -0.09 0.02 -0.02 0.04 -0.01 0.00 0.00 0.01 14 1 -0.04 0.01 0.07 0.02 0.00 -0.04 0.00 -0.01 0.00 15 1 0.01 -0.03 -0.06 -0.04 0.00 0.06 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3042.6285 3045.6641 3068.7722 Red. masses -- 1.0419 1.0839 1.0367 Frc consts -- 5.6830 5.9240 5.7521 IR Inten -- 12.5726 25.9357 17.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 2 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.14 0.17 0.45 3 1 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.17 0.44 -0.47 4 1 0.00 0.00 0.00 0.08 -0.01 0.00 0.54 -0.08 -0.01 5 6 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 0.00 0.01 6 1 -0.01 0.01 0.03 -0.34 0.41 0.82 0.03 -0.03 -0.07 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.03 -0.08 0.13 -0.01 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 0.00 0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.10 -0.36 0.00 0.00 0.02 0.00 0.00 0.00 14 1 0.08 0.42 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.62 -0.41 0.34 -0.02 0.02 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3111.5823 3113.9831 3144.1107 Red. masses -- 1.0856 1.0927 1.1014 Frc consts -- 6.1926 6.2431 6.4147 IR Inten -- 11.3892 15.6341 13.4727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.06 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 0.11 0.24 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.48 0.50 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.63 -0.08 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.04 0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 9 6 0.00 -0.03 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 10 1 -0.02 0.34 0.85 0.01 -0.13 -0.32 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 13 1 -0.02 -0.10 -0.29 -0.02 -0.12 -0.33 0.00 0.00 0.00 14 1 0.04 0.15 0.01 0.15 0.68 0.03 0.00 0.00 0.00 15 1 -0.14 0.09 -0.07 -0.40 0.24 -0.21 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.9808 3161.9153 3834.4418 Red. masses -- 1.1019 1.1032 1.0685 Frc consts -- 6.4457 6.4983 9.2559 IR Inten -- 12.1564 10.4745 39.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 -0.07 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.22 0.30 0.73 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.05 -0.11 0.10 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.53 0.07 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 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 -0.01 0.07 0.18 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.23 0.77 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.11 0.54 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.06 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.98 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 909.515581239.708311904.38245 X 0.98214 0.18790 -0.00987 Y -0.18791 0.98219 0.00036 Z 0.00977 0.00151 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09523 0.06987 0.04548 Rotational constants (GHZ): 1.98429 1.45578 0.94768 1 imaginary frequencies ignored. Zero-point vibrational energy 419322.7 (Joules/Mol) 100.22054 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.39 163.98 226.13 293.90 304.09 (Kelvin) 313.59 347.57 397.43 422.57 463.68 513.12 639.78 713.58 842.87 873.46 975.49 1172.31 1268.55 1300.50 1353.57 1403.26 1486.50 1489.05 1548.04 1571.09 1629.78 1654.88 1699.76 1713.59 1734.34 1818.42 1940.67 1957.82 1965.03 1987.26 2026.92 2041.88 2049.69 2145.26 2147.48 2155.68 2164.87 2283.49 4336.85 4377.66 4382.03 4415.27 4476.87 4480.32 4523.67 4533.55 4549.29 5516.90 Zero-point correction= 0.159712 (Hartree/Particle) Thermal correction to Energy= 0.169989 Thermal correction to Enthalpy= 0.170933 Thermal correction to Gibbs Free Energy= 0.123775 Sum of electronic and zero-point Energies= -497.655971 Sum of electronic and thermal Energies= -497.645694 Sum of electronic and thermal Enthalpies= -497.644749 Sum of electronic and thermal Free Energies= -497.691908 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.670 37.393 99.253 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.153 Vibrational 104.892 31.431 28.109 Vibration 1 0.595 1.977 4.805 Vibration 2 0.607 1.938 3.200 Vibration 3 0.621 1.895 2.584 Vibration 4 0.640 1.834 2.094 Vibration 5 0.643 1.824 2.032 Vibration 6 0.646 1.814 1.976 Vibration 7 0.658 1.777 1.791 Vibration 8 0.678 1.717 1.557 Vibration 9 0.688 1.685 1.453 Vibration 10 0.707 1.631 1.299 Vibration 11 0.732 1.562 1.137 Vibration 12 0.804 1.373 0.812 Vibration 13 0.852 1.259 0.668 Vibration 14 0.943 1.062 0.475 Vibration 15 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.116873D-56 -56.932286 -131.091432 Total V=0 0.338680D+17 16.529790 38.061248 Vib (Bot) 0.180561D-70 -70.743377 -162.892645 Vib (Bot) 1 0.410850D+01 0.613684 1.413059 Vib (Bot) 2 0.179553D+01 0.254192 0.585299 Vib (Bot) 3 0.128742D+01 0.109720 0.252640 Vib (Bot) 4 0.974538D+00 -0.011201 -0.025791 Vib (Bot) 5 0.939226D+00 -0.027230 -0.062699 Vib (Bot) 6 0.908299D+00 -0.041771 -0.096182 Vib (Bot) 7 0.811089D+00 -0.090931 -0.209377 Vib (Bot) 8 0.697405D+00 -0.156515 -0.360389 Vib (Bot) 9 0.649786D+00 -0.187230 -0.431112 Vib (Bot) 10 0.582504D+00 -0.234701 -0.540419 Vib (Bot) 11 0.515084D+00 -0.288122 -0.663426 Vib (Bot) 12 0.387318D+00 -0.411933 -0.948510 Vib (Bot) 13 0.332567D+00 -0.478121 -1.100913 Vib (Bot) 14 0.258596D+00 -0.587379 -1.352489 Vib (Bot) 15 0.244167D+00 -0.612313 -1.409902 Vib (V=0) 0.523237D+03 2.718699 6.260035 Vib (V=0) 1 0.463882D+01 0.666407 1.534459 Vib (V=0) 2 0.236385D+01 0.373619 0.860290 Vib (V=0) 3 0.188110D+01 0.274413 0.631859 Vib (V=0) 4 0.159532D+01 0.202848 0.467074 Vib (V=0) 5 0.156402D+01 0.194243 0.447262 Vib (V=0) 6 0.153683D+01 0.186625 0.429719 Vib (V=0) 7 0.145282D+01 0.162212 0.373507 Vib (V=0) 8 0.135812D+01 0.132939 0.306103 Vib (V=0) 9 0.131989D+01 0.120538 0.277549 Vib (V=0) 10 0.126767D+01 0.103005 0.237177 Vib (V=0) 11 0.121785D+01 0.085594 0.197088 Vib (V=0) 12 0.113247D+01 0.054026 0.124399 Vib (V=0) 13 0.110050D+01 0.041590 0.095765 Vib (V=0) 14 0.106291D+01 0.026498 0.061014 Vib (V=0) 15 0.105643D+01 0.023842 0.054898 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.524552D+06 5.719788 13.170299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000034 0.000000708 -0.000000903 2 1 0.000000279 0.000000853 -0.000001159 3 1 -0.000000686 0.000000320 -0.000001935 4 1 0.000000200 0.000000497 -0.000001925 5 6 -0.000002724 0.000002425 -0.000003759 6 1 0.000000473 -0.000001179 -0.000000079 7 6 0.000002393 -0.000007710 -0.000009973 8 1 -0.000000346 -0.000000689 0.000000300 9 6 0.000002728 -0.000000445 0.000002370 10 1 0.000000228 -0.000001586 0.000001042 11 1 -0.000001114 0.000000201 -0.000000852 12 6 0.000000070 -0.000001489 0.000001997 13 1 0.000000785 0.000005295 0.000001215 14 1 0.000000277 -0.000000847 0.000001696 15 1 0.000000153 0.000001012 0.000000422 16 8 0.000005460 0.000016467 0.000007010 17 8 -0.000004859 -0.000017569 -0.000003621 18 1 0.000003936 -0.000001210 0.000002286 19 8 -0.000046791 0.000029462 -0.000000894 20 8 0.000039574 -0.000024516 0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046791 RMS 0.000010210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051334 RMS 0.000006579 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17043 0.00171 0.00214 0.00395 0.00546 Eigenvalues --- 0.01055 0.01252 0.02598 0.03167 0.03957 Eigenvalues --- 0.04439 0.04455 0.04840 0.05627 0.05679 Eigenvalues --- 0.05793 0.06404 0.06562 0.07648 0.10043 Eigenvalues --- 0.11712 0.12231 0.12536 0.14291 0.14735 Eigenvalues --- 0.15229 0.15387 0.17158 0.18914 0.19456 Eigenvalues --- 0.19693 0.24836 0.25813 0.27290 0.27661 Eigenvalues --- 0.29570 0.30270 0.32072 0.32210 0.32898 Eigenvalues --- 0.33510 0.34273 0.34348 0.34411 0.34589 Eigenvalues --- 0.34873 0.35113 0.35214 0.36041 0.43618 Eigenvalues --- 0.52719 0.55543 0.75275 1.75562 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D27 D31 1 0.95071 -0.16733 -0.08080 -0.06718 0.06040 A14 D35 D22 D24 R12 1 -0.06009 -0.05899 0.05564 0.05538 0.05295 Angle between quadratic step and forces= 75.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026239 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R3 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 R4 2.85848 0.00000 0.00000 -0.00001 -0.00001 2.85847 R5 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R6 2.92666 0.00000 0.00000 0.00003 0.00003 2.92669 R7 2.67196 0.00000 0.00000 -0.00001 -0.00001 2.67195 R8 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R9 2.86020 0.00000 0.00000 0.00001 0.00001 2.86021 R10 2.67759 -0.00001 0.00000 -0.00004 -0.00004 2.67755 R11 2.05810 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.83680 0.00000 0.00000 0.00000 0.00000 2.83680 R13 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 R14 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R15 2.05767 0.00000 0.00000 0.00000 0.00000 2.05766 R16 2.06561 0.00000 0.00000 0.00000 0.00000 2.06560 R17 2.62302 -0.00002 0.00000 -0.00006 -0.00006 2.62296 R18 1.81851 0.00000 0.00000 0.00000 0.00000 1.81851 R19 2.69569 0.00005 0.00000 0.00015 0.00015 2.69584 A1 1.89432 0.00000 0.00000 0.00000 0.00000 1.89432 A2 1.90350 0.00000 0.00000 0.00000 0.00000 1.90350 A3 1.93419 0.00000 0.00000 0.00001 0.00001 1.93419 A4 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A5 1.91757 0.00000 0.00000 0.00000 0.00000 1.91756 A6 1.91809 0.00000 0.00000 0.00000 0.00000 1.91808 A7 1.93520 0.00000 0.00000 0.00000 0.00000 1.93520 A8 1.99248 0.00000 0.00000 0.00000 0.00000 1.99248 A9 1.88056 0.00000 0.00000 0.00002 0.00002 1.88058 A10 1.86314 0.00000 0.00000 -0.00001 -0.00001 1.86313 A11 1.89263 0.00000 0.00000 0.00000 0.00000 1.89263 A12 1.89763 0.00000 0.00000 0.00000 0.00000 1.89763 A13 1.86454 0.00000 0.00000 -0.00003 -0.00003 1.86452 A14 1.93272 0.00000 0.00000 0.00000 0.00000 1.93273 A15 1.86333 0.00000 0.00000 0.00000 0.00000 1.86333 A16 1.92678 0.00000 0.00000 -0.00001 -0.00001 1.92677 A17 1.89262 0.00000 0.00000 0.00002 0.00002 1.89263 A18 1.97916 0.00001 0.00000 0.00002 0.00002 1.97918 A19 1.95227 -0.00001 0.00000 0.00001 0.00001 1.95228 A20 2.09372 0.00001 0.00000 0.00001 0.00001 2.09373 A21 2.00181 0.00000 0.00000 0.00000 0.00000 2.00181 A22 1.94048 0.00000 0.00000 0.00001 0.00001 1.94048 A23 1.92671 0.00000 0.00000 -0.00001 -0.00001 1.92670 A24 1.93356 0.00000 0.00000 0.00003 0.00003 1.93359 A25 1.90035 0.00000 0.00000 -0.00003 -0.00003 1.90032 A26 1.87484 0.00000 0.00000 0.00001 0.00001 1.87485 A27 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A28 1.88596 0.00000 0.00000 -0.00001 -0.00001 1.88595 A29 1.75320 0.00000 0.00000 0.00000 0.00000 1.75320 A30 1.88327 0.00001 0.00000 0.00002 0.00002 1.88329 A31 1.75905 0.00001 0.00000 0.00002 0.00002 1.75906 D1 3.03654 0.00000 0.00000 0.00010 0.00010 3.03665 D2 -1.14162 0.00000 0.00000 0.00009 0.00009 -1.14153 D3 0.96789 0.00000 0.00000 0.00010 0.00010 0.96799 D4 -1.15332 0.00000 0.00000 0.00011 0.00011 -1.15321 D5 0.95171 0.00000 0.00000 0.00009 0.00009 0.95180 D6 3.06122 0.00000 0.00000 0.00010 0.00010 3.06132 D7 0.93144 0.00000 0.00000 0.00010 0.00010 0.93154 D8 3.03646 0.00000 0.00000 0.00008 0.00008 3.03655 D9 -1.13721 0.00000 0.00000 0.00009 0.00009 -1.13711 D10 -1.17901 0.00000 0.00000 -0.00010 -0.00010 -1.17911 D11 3.00532 0.00000 0.00000 -0.00006 -0.00006 3.00525 D12 0.84318 0.00000 0.00000 -0.00009 -0.00009 0.84309 D13 0.96571 0.00000 0.00000 -0.00011 -0.00011 0.96560 D14 -1.13315 0.00000 0.00000 -0.00008 -0.00008 -1.13323 D15 2.98789 0.00000 0.00000 -0.00010 -0.00010 2.98779 D16 3.00418 0.00000 0.00000 -0.00012 -0.00012 3.00406 D17 0.90532 0.00000 0.00000 -0.00009 -0.00009 0.90524 D18 -1.25682 0.00000 0.00000 -0.00011 -0.00011 -1.25693 D19 2.89936 0.00000 0.00000 -0.00005 -0.00005 2.89931 D20 0.80362 0.00000 0.00000 -0.00006 -0.00006 0.80356 D21 -1.21590 0.00000 0.00000 -0.00004 -0.00004 -1.21594 D22 1.45259 0.00000 0.00000 0.00021 0.00021 1.45281 D23 -2.41051 0.00000 0.00000 0.00025 0.00025 -2.41026 D24 -0.60872 0.00000 0.00000 0.00025 0.00025 -0.60846 D25 1.81136 0.00000 0.00000 0.00029 0.00029 1.81165 D26 -2.73643 0.00000 0.00000 0.00023 0.00023 -2.73620 D27 -0.31635 0.00000 0.00000 0.00027 0.00027 -0.31609 D28 -2.78469 0.00000 0.00000 0.00014 0.00014 -2.78455 D29 -0.78137 0.00000 0.00000 0.00012 0.00012 -0.78125 D30 1.36528 0.00000 0.00000 0.00012 0.00012 1.36540 D31 0.86460 0.00000 0.00000 0.00023 0.00023 0.86483 D32 2.97561 0.00000 0.00000 0.00019 0.00019 2.97581 D33 -1.21886 0.00000 0.00000 0.00020 0.00020 -1.21866 D34 -3.01762 0.00000 0.00000 0.00027 0.00027 -3.01735 D35 -0.90661 0.00000 0.00000 0.00023 0.00023 -0.90638 D36 1.18210 0.00000 0.00000 0.00024 0.00024 1.18234 D37 0.91267 0.00000 0.00000 0.00003 0.00003 0.91270 D38 2.01296 0.00000 0.00000 -0.00060 -0.00060 2.01236 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-8.687930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5126 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5487 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4139 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0964 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5136 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4169 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5012 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1936 -DE/DX = 0.0 ! ! R14 R(12,13) 1.088 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0931 -DE/DX = 0.0 ! ! R17 R(16,17) 1.388 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4265 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.5368 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0623 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8207 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6079 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8685 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8982 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8787 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1606 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.7481 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.7502 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4397 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.7264 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8305 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.7368 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.7608 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3963 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.4391 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.3975 -DE/DX = 0.0 ! ! A19 A(7,9,10) 111.8567 -DE/DX = 0.0 ! ! A20 A(7,9,12) 119.9611 -DE/DX = 0.0 ! ! A21 A(10,9,12) 114.6952 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1811 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.3924 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.7849 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.8819 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4207 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.0707 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.0575 -DE/DX = 0.0 ! ! A29 A(11,17,16) 100.4511 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.9035 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.7859 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 173.981 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.4099 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.4562 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.0803 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.5288 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.395 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.3675 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.9766 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.1573 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.5523 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 172.1921 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.3104 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.3309 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -64.9247 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 171.1936 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 172.1267 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.8712 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.0105 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 166.1213 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.0438 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.6657 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 83.2275 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -138.1122 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -34.8771 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 103.7833 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -156.786 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -18.1257 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -159.5512 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -44.7691 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 78.2249 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 49.538 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 170.49 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -69.8358 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -172.8969 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -51.9449 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 67.7293 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 52.2921 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 05:46:33 2017.