Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224596/Gau-88030.inp" -scrdir="/scratch/7224596/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 88035. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r052.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.81335 2.03718 1.33457 6 1.22654 1.54553 0.4463 1 0.59815 1.80366 -0.41106 1 2.23211 1.93693 0.26968 6 1.28577 0.03623 0.6614 1 1.96213 -0.19111 1.4983 6 -0.06029 -0.65093 0.94281 1 -0.44097 -0.2887 1.90674 1 0.1268 -1.72465 1.06322 6 -1.15524 -0.47152 -0.11254 1 -0.74165 -0.35505 -1.11734 6 -2.21458 -1.56552 -0.08229 1 -2.62737 -1.68523 0.92646 1 -1.77016 -2.51829 -0.39147 1 -3.02889 -1.32379 -0.7717 8 1.78417 -0.65254 -0.50328 8 3.14794 -0.19565 -0.74371 1 3.62284 -1.04309 -0.67017 8 -1.80604 0.82189 0.20416 8 -2.53101 1.27496 -0.80358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.0939 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5257 estimate D2E/DX2 ! ! R5 R(5,6) 1.0998 estimate D2E/DX2 ! ! R6 R(5,7) 1.5373 estimate D2E/DX2 ! ! R7 R(5,16) 1.442 estimate D2E/DX2 ! ! R8 R(7,8) 1.0979 estimate D2E/DX2 ! ! R9 R(7,9) 1.0965 estimate D2E/DX2 ! ! R10 R(7,10) 1.5313 estimate D2E/DX2 ! ! R11 R(10,11) 1.0928 estimate D2E/DX2 ! ! R12 R(10,12) 1.5231 estimate D2E/DX2 ! ! R13 R(10,19) 1.4821 estimate D2E/DX2 ! ! R14 R(12,13) 1.0965 estimate D2E/DX2 ! ! R15 R(12,14) 1.0958 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4582 estimate D2E/DX2 ! ! R18 R(17,18) 0.9742 estimate D2E/DX2 ! ! R19 R(19,20) 1.3215 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2258 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4828 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1265 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.496 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.484 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9491 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6119 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.7221 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8431 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.8661 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6575 estimate D2E/DX2 ! ! A12 A(7,5,16) 103.7086 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4728 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.963 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.588 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.608 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.573 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.2048 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0578 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.545 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.6021 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9794 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.6434 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.4915 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.0092 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6831 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.271 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.5004 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8843 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4326 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.8641 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8404 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1557 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.5574 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.662 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 178.1191 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.296 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.4846 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 57.9725 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.9283 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.1477 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -62.3952 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -65.5562 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 179.287 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 57.3134 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 57.5864 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -57.5704 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -179.5439 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 171.5822 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 56.4253 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -65.5482 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 62.2738 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -58.1961 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -172.3415 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 30.3218 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 157.0453 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -84.2116 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 153.1395 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -80.137 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 38.606 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -91.5249 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 35.1986 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 153.9417 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.5106 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -67.3824 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 173.2705 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 179.7983 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.9052 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.4419 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.5594 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 175.5476 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 56.2005 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 163.7868 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 44.8987 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -74.1591 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 120.1199 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.813347 2.037180 1.334570 2 6 0 1.226544 1.545534 0.446296 3 1 0 0.598149 1.803664 -0.411062 4 1 0 2.232112 1.936933 0.269679 5 6 0 1.285772 0.036231 0.661398 6 1 0 1.962134 -0.191108 1.498296 7 6 0 -0.060291 -0.650931 0.942805 8 1 0 -0.440974 -0.288697 1.906744 9 1 0 0.126800 -1.724652 1.063223 10 6 0 -1.155243 -0.471516 -0.112541 11 1 0 -0.741647 -0.355052 -1.117343 12 6 0 -2.214582 -1.565523 -0.082286 13 1 0 -2.627367 -1.685234 0.926457 14 1 0 -1.770160 -2.518294 -0.391465 15 1 0 -3.028887 -1.323789 -0.771697 16 8 0 1.784170 -0.652537 -0.503282 17 8 0 3.147938 -0.195649 -0.743709 18 1 0 3.622838 -1.043086 -0.670169 19 8 0 -1.806040 0.821893 0.204160 20 8 0 -2.531011 1.274962 -0.803577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096120 0.000000 3 H 1.774280 1.093880 0.000000 4 H 1.776777 1.093414 1.775107 0.000000 5 C 2.163364 1.525704 2.178719 2.159090 0.000000 6 H 2.512327 2.159565 3.079808 2.472033 1.099794 7 C 2.853535 2.593631 2.879503 3.522109 1.537292 8 H 2.703777 2.877139 3.290893 3.844320 2.153629 9 H 3.833583 3.504875 3.852882 4.297587 2.146017 10 C 3.501861 3.170757 2.887896 4.173834 2.610621 11 H 3.762002 3.151344 2.637033 4.002533 2.725335 12 C 4.914805 4.668985 4.401246 5.671346 3.920607 13 H 5.085414 5.051836 4.936124 6.096391 4.283265 14 H 5.514168 5.118279 4.928346 6.025308 4.119811 15 H 5.522249 5.274961 4.802750 6.276534 4.745492 16 O 3.399232 2.458488 2.729116 2.739247 1.441971 17 O 3.841235 2.852996 3.257197 2.532508 2.344303 18 H 4.626041 3.699956 4.161714 3.420226 2.898254 19 O 3.100958 3.127116 2.668801 4.189783 3.222675 20 O 4.041952 3.969208 3.197692 4.927213 4.271819 6 7 8 9 10 6 H 0.000000 7 C 2.147140 0.000000 8 H 2.439525 1.097867 0.000000 9 H 2.430946 1.096531 1.759506 0.000000 10 C 3.520151 1.531295 2.149678 2.143923 0.000000 11 H 3.765485 2.189977 3.039722 2.717512 1.092819 12 C 4.672495 2.555046 2.955031 2.611433 1.523143 13 H 4.860343 2.767658 2.773372 2.757842 2.172505 14 H 4.787171 2.861988 3.466930 2.518818 2.155278 15 H 5.598761 3.493539 3.865586 3.672327 2.161342 16 O 2.061772 2.343759 3.300283 2.519969 2.970790 17 O 2.536284 3.652991 4.462494 3.837985 4.357963 18 H 2.861126 4.039915 4.870744 3.961245 4.844347 19 O 4.110972 2.400510 2.448593 3.310400 1.482141 20 O 5.257027 3.586554 3.762861 4.421152 2.328187 11 12 13 14 15 11 H 0.000000 12 C 2.169359 0.000000 13 H 3.082603 1.096487 0.000000 14 H 2.502869 1.095844 1.779245 0.000000 15 H 2.507865 1.093991 1.782018 1.776461 0.000000 16 O 2.616356 4.123202 4.751029 4.015820 4.867047 17 O 3.910739 5.574106 6.193744 5.450362 6.279064 18 H 4.440955 5.890163 6.482795 5.598066 6.658419 19 O 2.065067 2.438998 2.735320 3.393067 2.655485 20 O 2.440741 2.947667 3.430024 3.890697 2.646206 16 17 18 19 20 16 O 0.000000 17 O 1.458223 0.000000 18 H 1.887082 0.974211 0.000000 19 O 3.945127 5.145459 5.806489 0.000000 20 O 4.735633 5.866578 6.577310 1.321510 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.813347 2.037180 1.334570 2 6 0 1.226544 1.545534 0.446296 3 1 0 0.598149 1.803664 -0.411062 4 1 0 2.232112 1.936933 0.269679 5 6 0 1.285772 0.036231 0.661398 6 1 0 1.962134 -0.191108 1.498296 7 6 0 -0.060291 -0.650931 0.942805 8 1 0 -0.440974 -0.288697 1.906744 9 1 0 0.126800 -1.724652 1.063223 10 6 0 -1.155243 -0.471516 -0.112541 11 1 0 -0.741647 -0.355052 -1.117343 12 6 0 -2.214582 -1.565523 -0.082286 13 1 0 -2.627367 -1.685234 0.926457 14 1 0 -1.770160 -2.518294 -0.391465 15 1 0 -3.028887 -1.323789 -0.771697 16 8 0 1.784170 -0.652537 -0.503282 17 8 0 3.147938 -0.195649 -0.743709 18 1 0 3.622838 -1.043086 -0.670169 19 8 0 -1.806040 0.821893 0.204160 20 8 0 -2.531011 1.274962 -0.803577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6501135 0.8781050 0.7694952 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 492.0117779233 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 = 491.9999993124 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-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) = -497.862116126 A.U. after 19 cycles NFock= 19 Conv=0.65D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36902 -19.32205 -19.31925 -19.31737 -10.36172 Alpha occ. eigenvalues -- -10.35576 -10.31003 -10.29352 -10.27836 -1.28956 Alpha occ. eigenvalues -- -1.22551 -1.02831 -0.98778 -0.88300 -0.85248 Alpha occ. eigenvalues -- -0.80126 -0.72185 -0.68099 -0.63055 -0.60986 Alpha occ. eigenvalues -- -0.59394 -0.59001 -0.56795 -0.55412 -0.52420 Alpha occ. eigenvalues -- -0.50299 -0.49252 -0.48953 -0.48059 -0.47844 Alpha occ. eigenvalues -- -0.45895 -0.44030 -0.42189 -0.40436 -0.36806 Alpha occ. eigenvalues -- -0.36523 -0.35792 Alpha virt. eigenvalues -- 0.02577 0.03436 0.03709 0.04318 0.05184 Alpha virt. eigenvalues -- 0.05609 0.05753 0.06156 0.06909 0.07908 Alpha virt. eigenvalues -- 0.08084 0.08639 0.10193 0.10483 0.11242 Alpha virt. eigenvalues -- 0.11637 0.12166 0.12473 0.12896 0.13217 Alpha virt. eigenvalues -- 0.13594 0.14066 0.14193 0.14723 0.15021 Alpha virt. eigenvalues -- 0.15362 0.15837 0.16350 0.17023 0.17648 Alpha virt. eigenvalues -- 0.18544 0.18976 0.19505 0.19800 0.19989 Alpha virt. eigenvalues -- 0.20278 0.21375 0.21532 0.22452 0.22566 Alpha virt. eigenvalues -- 0.23173 0.23390 0.24056 0.24371 0.25208 Alpha virt. eigenvalues -- 0.25562 0.26193 0.27268 0.27439 0.27573 Alpha virt. eigenvalues -- 0.27946 0.28713 0.29129 0.30181 0.30417 Alpha virt. eigenvalues -- 0.31222 0.32234 0.32848 0.32925 0.33230 Alpha virt. eigenvalues -- 0.34014 0.34384 0.34629 0.34734 0.35096 Alpha virt. eigenvalues -- 0.35842 0.36510 0.36748 0.37372 0.38051 Alpha virt. eigenvalues -- 0.38350 0.38490 0.39337 0.39682 0.39986 Alpha virt. eigenvalues -- 0.40553 0.40916 0.41235 0.41821 0.41929 Alpha virt. eigenvalues -- 0.42556 0.43060 0.43995 0.44356 0.44371 Alpha virt. eigenvalues -- 0.45315 0.45498 0.46177 0.46619 0.47414 Alpha virt. eigenvalues -- 0.47852 0.48252 0.48643 0.49158 0.49622 Alpha virt. eigenvalues -- 0.50398 0.50997 0.51382 0.51722 0.52269 Alpha virt. eigenvalues -- 0.52462 0.52952 0.54090 0.54642 0.55282 Alpha virt. eigenvalues -- 0.55523 0.55748 0.57038 0.57633 0.58369 Alpha virt. eigenvalues -- 0.59351 0.59889 0.60276 0.61125 0.61696 Alpha virt. eigenvalues -- 0.61850 0.62172 0.63004 0.63589 0.64908 Alpha virt. eigenvalues -- 0.65425 0.66394 0.66656 0.68301 0.68816 Alpha virt. eigenvalues -- 0.69931 0.71008 0.71696 0.72593 0.73243 Alpha virt. eigenvalues -- 0.73537 0.74581 0.74981 0.75377 0.76063 Alpha virt. eigenvalues -- 0.76869 0.77825 0.78018 0.78955 0.79215 Alpha virt. eigenvalues -- 0.80047 0.81042 0.81720 0.82694 0.82813 Alpha virt. eigenvalues -- 0.83555 0.83823 0.84270 0.84534 0.85391 Alpha virt. eigenvalues -- 0.86405 0.87504 0.87636 0.87803 0.88281 Alpha virt. eigenvalues -- 0.88472 0.89798 0.90333 0.90663 0.91203 Alpha virt. eigenvalues -- 0.91461 0.92110 0.94012 0.94837 0.95034 Alpha virt. eigenvalues -- 0.95314 0.95745 0.96575 0.97037 0.97567 Alpha virt. eigenvalues -- 0.97927 0.98627 0.99282 0.99907 1.00705 Alpha virt. eigenvalues -- 1.00927 1.01297 1.02298 1.02882 1.03096 Alpha virt. eigenvalues -- 1.03800 1.04040 1.04793 1.05879 1.06501 Alpha virt. eigenvalues -- 1.07509 1.07796 1.08731 1.09838 1.10573 Alpha virt. eigenvalues -- 1.11468 1.11698 1.12170 1.13182 1.14504 Alpha virt. eigenvalues -- 1.14962 1.15446 1.15917 1.16541 1.17217 Alpha virt. eigenvalues -- 1.17821 1.18828 1.20198 1.20668 1.21114 Alpha virt. eigenvalues -- 1.21729 1.22361 1.23184 1.24229 1.24927 Alpha virt. eigenvalues -- 1.25993 1.27203 1.27934 1.29540 1.29725 Alpha virt. eigenvalues -- 1.30478 1.31430 1.32064 1.32950 1.33961 Alpha virt. eigenvalues -- 1.34911 1.35257 1.35870 1.36665 1.37543 Alpha virt. eigenvalues -- 1.38734 1.39179 1.40305 1.40529 1.41299 Alpha virt. eigenvalues -- 1.42571 1.42777 1.44444 1.44711 1.45032 Alpha virt. eigenvalues -- 1.45531 1.47116 1.47741 1.48295 1.49737 Alpha virt. eigenvalues -- 1.50430 1.51360 1.51740 1.52874 1.53776 Alpha virt. eigenvalues -- 1.53867 1.54371 1.55324 1.55890 1.56366 Alpha virt. eigenvalues -- 1.56791 1.57393 1.58597 1.58873 1.59244 Alpha virt. eigenvalues -- 1.60760 1.62216 1.62986 1.63277 1.64114 Alpha virt. eigenvalues -- 1.64493 1.65926 1.66131 1.66666 1.67293 Alpha virt. eigenvalues -- 1.68373 1.69008 1.70717 1.71010 1.71596 Alpha virt. eigenvalues -- 1.71828 1.73467 1.74907 1.75311 1.76207 Alpha virt. eigenvalues -- 1.77157 1.77293 1.79080 1.80209 1.80455 Alpha virt. eigenvalues -- 1.81628 1.82304 1.83530 1.84613 1.84992 Alpha virt. eigenvalues -- 1.85214 1.86199 1.86499 1.87197 1.88357 Alpha virt. eigenvalues -- 1.89354 1.89619 1.92591 1.94274 1.94473 Alpha virt. eigenvalues -- 1.94842 1.96068 1.96780 1.97314 1.98419 Alpha virt. eigenvalues -- 1.99444 2.00489 2.02735 2.03989 2.04476 Alpha virt. eigenvalues -- 2.05914 2.06907 2.07374 2.09252 2.09824 Alpha virt. eigenvalues -- 2.11408 2.11558 2.12288 2.12978 2.13904 Alpha virt. eigenvalues -- 2.15400 2.15700 2.16997 2.17205 2.18573 Alpha virt. eigenvalues -- 2.18956 2.21491 2.22036 2.23050 2.24121 Alpha virt. eigenvalues -- 2.24767 2.25570 2.27294 2.29904 2.30273 Alpha virt. eigenvalues -- 2.31457 2.31714 2.33035 2.34014 2.34715 Alpha virt. eigenvalues -- 2.36937 2.37138 2.37973 2.38821 2.40383 Alpha virt. eigenvalues -- 2.41606 2.43496 2.45158 2.46023 2.46679 Alpha virt. eigenvalues -- 2.47629 2.49015 2.51231 2.52615 2.55159 Alpha virt. eigenvalues -- 2.55763 2.58305 2.59290 2.59791 2.61038 Alpha virt. eigenvalues -- 2.62716 2.65540 2.66531 2.67413 2.69950 Alpha virt. eigenvalues -- 2.71095 2.73073 2.74372 2.75525 2.78359 Alpha virt. eigenvalues -- 2.78998 2.80910 2.84270 2.84946 2.86389 Alpha virt. eigenvalues -- 2.89707 2.90430 2.93244 2.95228 2.97205 Alpha virt. eigenvalues -- 2.99074 3.00734 3.02637 3.04928 3.07706 Alpha virt. eigenvalues -- 3.09928 3.11560 3.14036 3.15811 3.17975 Alpha virt. eigenvalues -- 3.20023 3.20748 3.23958 3.26093 3.26988 Alpha virt. eigenvalues -- 3.27716 3.29548 3.30172 3.31028 3.33564 Alpha virt. eigenvalues -- 3.36297 3.36919 3.40192 3.40893 3.42778 Alpha virt. eigenvalues -- 3.44193 3.44773 3.45242 3.47291 3.48400 Alpha virt. eigenvalues -- 3.50036 3.50977 3.52106 3.53304 3.54297 Alpha virt. eigenvalues -- 3.55206 3.57032 3.57688 3.58557 3.61065 Alpha virt. eigenvalues -- 3.61678 3.62888 3.63878 3.66070 3.66805 Alpha virt. eigenvalues -- 3.67325 3.68159 3.70044 3.70911 3.72106 Alpha virt. eigenvalues -- 3.74007 3.75300 3.75953 3.76614 3.78804 Alpha virt. eigenvalues -- 3.79538 3.80401 3.82463 3.84753 3.85929 Alpha virt. eigenvalues -- 3.87519 3.87999 3.91212 3.91894 3.92841 Alpha virt. eigenvalues -- 3.93474 3.94470 3.97654 3.98484 4.00311 Alpha virt. eigenvalues -- 4.01752 4.02269 4.03222 4.03672 4.04900 Alpha virt. eigenvalues -- 4.06654 4.07792 4.08848 4.09173 4.10920 Alpha virt. eigenvalues -- 4.12299 4.13192 4.13591 4.16001 4.18298 Alpha virt. eigenvalues -- 4.19005 4.19544 4.21848 4.24201 4.25029 Alpha virt. eigenvalues -- 4.27006 4.29282 4.29898 4.30259 4.32140 Alpha virt. eigenvalues -- 4.34751 4.35966 4.36200 4.38570 4.39208 Alpha virt. eigenvalues -- 4.42057 4.43206 4.44432 4.46356 4.47486 Alpha virt. eigenvalues -- 4.49886 4.50452 4.52214 4.53164 4.53915 Alpha virt. eigenvalues -- 4.56479 4.57826 4.59746 4.60833 4.61470 Alpha virt. eigenvalues -- 4.62396 4.65168 4.66116 4.67660 4.70633 Alpha virt. eigenvalues -- 4.71807 4.72191 4.74415 4.75228 4.75885 Alpha virt. eigenvalues -- 4.77451 4.79473 4.82495 4.83709 4.87744 Alpha virt. eigenvalues -- 4.91351 4.91950 4.92858 4.94009 4.95385 Alpha virt. eigenvalues -- 4.97277 4.97844 4.98594 5.01249 5.02345 Alpha virt. eigenvalues -- 5.04837 5.06713 5.08135 5.08283 5.12664 Alpha virt. eigenvalues -- 5.13496 5.14695 5.15771 5.16291 5.16958 Alpha virt. eigenvalues -- 5.17547 5.19429 5.21210 5.23604 5.24202 Alpha virt. eigenvalues -- 5.26136 5.27049 5.29002 5.31649 5.32659 Alpha virt. eigenvalues -- 5.34689 5.36691 5.40199 5.43380 5.45141 Alpha virt. eigenvalues -- 5.49024 5.51716 5.53193 5.54166 5.56938 Alpha virt. eigenvalues -- 5.57827 5.61790 5.66014 5.67399 5.71786 Alpha virt. eigenvalues -- 5.74957 5.77449 5.78940 5.83219 5.84869 Alpha virt. eigenvalues -- 5.88162 5.90830 5.90882 5.94603 5.96810 Alpha virt. eigenvalues -- 5.97615 6.00380 6.01642 6.04822 6.09148 Alpha virt. eigenvalues -- 6.12692 6.21690 6.24029 6.24264 6.26213 Alpha virt. eigenvalues -- 6.27955 6.33837 6.34339 6.39260 6.41669 Alpha virt. eigenvalues -- 6.43422 6.46004 6.47951 6.49172 6.54554 Alpha virt. eigenvalues -- 6.56532 6.57617 6.59688 6.62900 6.65946 Alpha virt. eigenvalues -- 6.67245 6.68857 6.69599 6.71605 6.75133 Alpha virt. eigenvalues -- 6.78258 6.79564 6.80034 6.85463 6.87304 Alpha virt. eigenvalues -- 6.90012 6.92741 6.94850 6.97416 7.00246 Alpha virt. eigenvalues -- 7.03667 7.06634 7.09093 7.12938 7.16425 Alpha virt. eigenvalues -- 7.18516 7.20730 7.22268 7.26505 7.32152 Alpha virt. eigenvalues -- 7.36727 7.43486 7.44726 7.55839 7.68203 Alpha virt. eigenvalues -- 7.78374 7.81338 7.92100 8.11730 8.29090 Alpha virt. eigenvalues -- 8.31573 13.23719 14.60637 15.15025 15.28772 Alpha virt. eigenvalues -- 17.17177 17.36703 17.84055 18.20647 18.80687 Beta occ. eigenvalues -- -19.36022 -19.31924 -19.31737 -19.30510 -10.36205 Beta occ. eigenvalues -- -10.35577 -10.31002 -10.29327 -10.27836 -1.26086 Beta occ. eigenvalues -- -1.22550 -1.02787 -0.96231 -0.87123 -0.84664 Beta occ. eigenvalues -- -0.80088 -0.71673 -0.67933 -0.62570 -0.60004 Beta occ. eigenvalues -- -0.58762 -0.57554 -0.55603 -0.53287 -0.51383 Beta occ. eigenvalues -- -0.50145 -0.49016 -0.48258 -0.47919 -0.46463 Beta occ. eigenvalues -- -0.45270 -0.43318 -0.41518 -0.40419 -0.35822 Beta occ. eigenvalues -- -0.34850 Beta virt. eigenvalues -- -0.03297 0.02578 0.03458 0.03725 0.04348 Beta virt. eigenvalues -- 0.05207 0.05652 0.05779 0.06227 0.06948 Beta virt. eigenvalues -- 0.07947 0.08190 0.08659 0.10200 0.10522 Beta virt. eigenvalues -- 0.11280 0.11679 0.12197 0.12531 0.12915 Beta virt. eigenvalues -- 0.13305 0.13795 0.14155 0.14221 0.14752 Beta virt. eigenvalues -- 0.15064 0.15421 0.15890 0.16389 0.17179 Beta virt. eigenvalues -- 0.17686 0.18590 0.19070 0.19652 0.19944 Beta virt. eigenvalues -- 0.20049 0.20389 0.21462 0.22162 0.22546 Beta virt. eigenvalues -- 0.22581 0.23341 0.23501 0.24211 0.24529 Beta virt. eigenvalues -- 0.25282 0.25593 0.26240 0.27331 0.27612 Beta virt. eigenvalues -- 0.27686 0.28066 0.29003 0.29165 0.30275 Beta virt. eigenvalues -- 0.30447 0.31265 0.32250 0.32896 0.32985 Beta virt. eigenvalues -- 0.33258 0.34029 0.34432 0.34623 0.34761 Beta virt. eigenvalues -- 0.35121 0.35885 0.36550 0.36777 0.37403 Beta virt. eigenvalues -- 0.38115 0.38414 0.38528 0.39350 0.39701 Beta virt. eigenvalues -- 0.40001 0.40564 0.40943 0.41300 0.41862 Beta virt. eigenvalues -- 0.41974 0.42612 0.43083 0.44005 0.44366 Beta virt. eigenvalues -- 0.44431 0.45333 0.45590 0.46242 0.46630 Beta virt. eigenvalues -- 0.47437 0.47885 0.48296 0.48659 0.49197 Beta virt. eigenvalues -- 0.49625 0.50419 0.51016 0.51387 0.51741 Beta virt. eigenvalues -- 0.52309 0.52506 0.52962 0.54130 0.54717 Beta virt. eigenvalues -- 0.55296 0.55559 0.55779 0.57053 0.57687 Beta virt. eigenvalues -- 0.58423 0.59400 0.59923 0.60349 0.61132 Beta virt. eigenvalues -- 0.61773 0.61891 0.62209 0.63061 0.63625 Beta virt. eigenvalues -- 0.64962 0.65577 0.66429 0.66716 0.68329 Beta virt. eigenvalues -- 0.68939 0.69979 0.71058 0.71708 0.72645 Beta virt. eigenvalues -- 0.73268 0.73592 0.74669 0.75052 0.75458 Beta virt. eigenvalues -- 0.76086 0.76992 0.77864 0.78095 0.79043 Beta virt. eigenvalues -- 0.79663 0.80195 0.81071 0.81777 0.82779 Beta virt. eigenvalues -- 0.82888 0.83668 0.83905 0.84306 0.84570 Beta virt. eigenvalues -- 0.85753 0.86485 0.87524 0.87681 0.87847 Beta virt. eigenvalues -- 0.88437 0.88546 0.89887 0.90426 0.90757 Beta virt. eigenvalues -- 0.91251 0.91561 0.92165 0.94099 0.94873 Beta virt. eigenvalues -- 0.95140 0.95390 0.95791 0.96620 0.97186 Beta virt. eigenvalues -- 0.97615 0.97995 0.98730 0.99355 0.99938 Beta virt. eigenvalues -- 1.00759 1.00954 1.01382 1.02389 1.03007 Beta virt. eigenvalues -- 1.03181 1.03867 1.04100 1.04847 1.05923 Beta virt. eigenvalues -- 1.06532 1.07698 1.07958 1.08782 1.09874 Beta virt. eigenvalues -- 1.10609 1.11479 1.11762 1.12271 1.13247 Beta virt. eigenvalues -- 1.14566 1.15018 1.15470 1.15979 1.16602 Beta virt. eigenvalues -- 1.17258 1.17914 1.18868 1.20237 1.20703 Beta virt. eigenvalues -- 1.21240 1.21756 1.22367 1.23274 1.24254 Beta virt. eigenvalues -- 1.24979 1.26067 1.27214 1.27968 1.29614 Beta virt. eigenvalues -- 1.29758 1.30497 1.31470 1.32151 1.33002 Beta virt. eigenvalues -- 1.33993 1.34928 1.35359 1.36012 1.36716 Beta virt. eigenvalues -- 1.37671 1.38838 1.39199 1.40348 1.40700 Beta virt. eigenvalues -- 1.41318 1.42698 1.42900 1.44582 1.44824 Beta virt. eigenvalues -- 1.45447 1.45583 1.47240 1.47822 1.48434 Beta virt. eigenvalues -- 1.49765 1.50489 1.51448 1.51817 1.52956 Beta virt. eigenvalues -- 1.53829 1.54007 1.54427 1.55421 1.56019 Beta virt. eigenvalues -- 1.56403 1.56830 1.57475 1.58645 1.58914 Beta virt. eigenvalues -- 1.59360 1.60799 1.62348 1.63037 1.63345 Beta virt. eigenvalues -- 1.64137 1.64532 1.66028 1.66164 1.66717 Beta virt. eigenvalues -- 1.67337 1.68417 1.69077 1.70806 1.71137 Beta virt. eigenvalues -- 1.71670 1.71912 1.73552 1.74947 1.75370 Beta virt. eigenvalues -- 1.76293 1.77221 1.77374 1.79214 1.80247 Beta virt. eigenvalues -- 1.80475 1.81684 1.82421 1.83583 1.84693 Beta virt. eigenvalues -- 1.85083 1.85310 1.86261 1.86562 1.87275 Beta virt. eigenvalues -- 1.88391 1.89408 1.89740 1.92629 1.94376 Beta virt. eigenvalues -- 1.94543 1.94902 1.96156 1.96908 1.97387 Beta virt. eigenvalues -- 1.98647 1.99739 2.00574 2.02987 2.04122 Beta virt. eigenvalues -- 2.04553 2.06053 2.07189 2.07586 2.09282 Beta virt. eigenvalues -- 2.10528 2.11826 2.11901 2.12460 2.13212 Beta virt. eigenvalues -- 2.14591 2.15450 2.16096 2.17234 2.17745 Beta virt. eigenvalues -- 2.18740 2.19372 2.22001 2.22437 2.23411 Beta virt. eigenvalues -- 2.24406 2.25131 2.25739 2.27648 2.30475 Beta virt. eigenvalues -- 2.30529 2.31726 2.32100 2.33127 2.34470 Beta virt. eigenvalues -- 2.34904 2.37072 2.37233 2.38334 2.39016 Beta virt. eigenvalues -- 2.40530 2.41824 2.43942 2.45365 2.46261 Beta virt. eigenvalues -- 2.46894 2.48028 2.49295 2.51489 2.52966 Beta virt. eigenvalues -- 2.55392 2.55835 2.58812 2.59553 2.59923 Beta virt. eigenvalues -- 2.61203 2.62908 2.65799 2.66698 2.67668 Beta virt. eigenvalues -- 2.70213 2.71299 2.73359 2.74515 2.75656 Beta virt. eigenvalues -- 2.78574 2.79107 2.81276 2.84383 2.85227 Beta virt. eigenvalues -- 2.86558 2.89940 2.90602 2.93444 2.95364 Beta virt. eigenvalues -- 2.97322 2.99308 3.01037 3.02828 3.05299 Beta virt. eigenvalues -- 3.08053 3.10112 3.11599 3.14496 3.15880 Beta virt. eigenvalues -- 3.18053 3.20247 3.21183 3.24097 3.26348 Beta virt. eigenvalues -- 3.27435 3.27884 3.29652 3.30491 3.31506 Beta virt. eigenvalues -- 3.34003 3.36454 3.37085 3.40266 3.40954 Beta virt. eigenvalues -- 3.42929 3.44271 3.44831 3.45374 3.47378 Beta virt. eigenvalues -- 3.48514 3.50082 3.51122 3.52133 3.53400 Beta virt. eigenvalues -- 3.54356 3.55357 3.57075 3.57727 3.58599 Beta virt. eigenvalues -- 3.61128 3.61726 3.62939 3.63943 3.66145 Beta virt. eigenvalues -- 3.66830 3.67381 3.68265 3.70076 3.70965 Beta virt. eigenvalues -- 3.72138 3.74042 3.75401 3.76038 3.76643 Beta virt. eigenvalues -- 3.78825 3.79567 3.80419 3.82496 3.84806 Beta virt. eigenvalues -- 3.86004 3.87580 3.88059 3.91311 3.91929 Beta virt. eigenvalues -- 3.92899 3.93553 3.94512 3.97802 3.98557 Beta virt. eigenvalues -- 4.00401 4.01829 4.02348 4.03304 4.03749 Beta virt. eigenvalues -- 4.04985 4.06723 4.07865 4.08884 4.09212 Beta virt. eigenvalues -- 4.10979 4.12425 4.13257 4.13659 4.16073 Beta virt. eigenvalues -- 4.18340 4.19128 4.19685 4.21883 4.24255 Beta virt. eigenvalues -- 4.25206 4.27076 4.29416 4.29982 4.30743 Beta virt. eigenvalues -- 4.33034 4.34936 4.36043 4.37031 4.38716 Beta virt. eigenvalues -- 4.39260 4.42314 4.43491 4.44548 4.46602 Beta virt. eigenvalues -- 4.48114 4.49979 4.50492 4.53186 4.53837 Beta virt. eigenvalues -- 4.54182 4.56564 4.57877 4.59824 4.60967 Beta virt. eigenvalues -- 4.61915 4.62627 4.65227 4.66281 4.68066 Beta virt. eigenvalues -- 4.70887 4.72194 4.72687 4.74667 4.75387 Beta virt. eigenvalues -- 4.75923 4.77605 4.79590 4.82592 4.83831 Beta virt. eigenvalues -- 4.88258 4.91434 4.91986 4.92954 4.94107 Beta virt. eigenvalues -- 4.95480 4.97335 4.97897 4.98662 5.01318 Beta virt. eigenvalues -- 5.02375 5.04903 5.06899 5.08160 5.08324 Beta virt. eigenvalues -- 5.12831 5.13618 5.14824 5.15810 5.16317 Beta virt. eigenvalues -- 5.17016 5.17579 5.19504 5.21258 5.23629 Beta virt. eigenvalues -- 5.24271 5.26181 5.27086 5.29095 5.31684 Beta virt. eigenvalues -- 5.32688 5.34719 5.36736 5.40224 5.43465 Beta virt. eigenvalues -- 5.45185 5.49067 5.51737 5.53221 5.54234 Beta virt. eigenvalues -- 5.56996 5.57869 5.61831 5.66094 5.67455 Beta virt. eigenvalues -- 5.71873 5.75097 5.77880 5.79654 5.83397 Beta virt. eigenvalues -- 5.85047 5.88357 5.90983 5.91403 5.94985 Beta virt. eigenvalues -- 5.97503 5.97919 6.00675 6.02988 6.04895 Beta virt. eigenvalues -- 6.09740 6.12736 6.24662 6.25250 6.25642 Beta virt. eigenvalues -- 6.28319 6.30464 6.34099 6.35493 6.39714 Beta virt. eigenvalues -- 6.41896 6.44602 6.46501 6.48267 6.51240 Beta virt. eigenvalues -- 6.55391 6.57258 6.57733 6.59842 6.64951 Beta virt. eigenvalues -- 6.66280 6.68482 6.69518 6.70313 6.72948 Beta virt. eigenvalues -- 6.75249 6.79935 6.83409 6.84979 6.85683 Beta virt. eigenvalues -- 6.87462 6.91413 6.92889 6.95026 6.99541 Beta virt. eigenvalues -- 7.02643 7.05274 7.07152 7.09265 7.16045 Beta virt. eigenvalues -- 7.18563 7.19073 7.21535 7.22584 7.29347 Beta virt. eigenvalues -- 7.32238 7.38373 7.43802 7.47435 7.55891 Beta virt. eigenvalues -- 7.68216 7.79053 7.81711 7.93354 8.11732 Beta virt. eigenvalues -- 8.30093 8.31578 13.26618 14.60796 15.15798 Beta virt. eigenvalues -- 15.29206 17.17182 17.36713 17.84061 18.20649 Beta virt. eigenvalues -- 18.80693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380324 0.363162 -0.015894 -0.011388 0.014045 -0.009866 2 C 0.363162 6.099097 0.348702 0.474097 -0.187472 -0.150337 3 H -0.015894 0.348702 0.450524 -0.023321 -0.032415 0.001064 4 H -0.011388 0.474097 -0.023321 0.411890 -0.032555 -0.021045 5 C 0.014045 -0.187472 -0.032415 -0.032555 5.615688 0.476718 6 H -0.009866 -0.150337 0.001064 -0.021045 0.476718 0.599528 7 C -0.004278 0.058847 -0.028799 -0.001404 -0.070820 -0.110814 8 H -0.004502 0.014191 0.001955 0.003081 -0.020937 -0.014846 9 H 0.005108 0.030423 0.000987 0.001054 -0.143385 -0.063908 10 C 0.000777 -0.048161 0.002879 -0.004609 0.118803 0.029845 11 H -0.003573 -0.014305 -0.011087 0.003578 0.006558 -0.000654 12 C 0.002062 0.000136 0.003089 -0.000792 -0.038240 0.006635 13 H -0.000069 -0.001350 -0.000162 -0.000144 0.002325 0.000959 14 H 0.000071 0.000303 0.000206 -0.000025 0.000632 -0.000224 15 H 0.000127 0.001274 0.000365 0.000025 -0.000349 0.000470 16 O -0.000797 0.083329 0.018927 0.007627 -0.088207 -0.055838 17 O 0.007376 0.003488 -0.003750 -0.040781 -0.097092 0.036676 18 H -0.001220 -0.002161 0.000259 0.001382 -0.009882 0.021859 19 O -0.002580 -0.020052 -0.028873 0.002433 0.027049 -0.003164 20 O 0.001087 0.001456 0.009689 -0.000214 -0.006241 0.000167 7 8 9 10 11 12 1 H -0.004278 -0.004502 0.005108 0.000777 -0.003573 0.002062 2 C 0.058847 0.014191 0.030423 -0.048161 -0.014305 0.000136 3 H -0.028799 0.001955 0.000987 0.002879 -0.011087 0.003089 4 H -0.001404 0.003081 0.001054 -0.004609 0.003578 -0.000792 5 C -0.070820 -0.020937 -0.143385 0.118803 0.006558 -0.038240 6 H -0.110814 -0.014846 -0.063908 0.029845 -0.000654 0.006635 7 C 5.953497 0.352351 0.449414 -0.188749 -0.013024 0.025777 8 H 0.352351 0.410816 0.003502 -0.030970 0.019309 -0.040536 9 H 0.449414 0.003502 0.520698 -0.076431 0.000651 -0.015963 10 C -0.188749 -0.030970 -0.076431 5.812122 0.265501 -0.270682 11 H -0.013024 0.019309 0.000651 0.265501 0.575064 -0.158980 12 C 0.025777 -0.040536 -0.015963 -0.270682 -0.158980 6.414155 13 H -0.012404 -0.012199 -0.009161 -0.010183 -0.010698 0.391796 14 H 0.002857 0.001642 -0.005490 -0.008281 0.003394 0.398984 15 H -0.016485 -0.003949 0.001519 -0.054207 -0.037419 0.486275 16 O 0.032841 -0.008265 0.019054 -0.015445 -0.023760 0.000232 17 O 0.003162 -0.000226 -0.003910 -0.015002 0.003619 -0.001452 18 H -0.003911 0.000224 -0.002859 0.003443 0.001103 -0.000148 19 O 0.035561 0.000095 0.007580 -0.027267 -0.004640 -0.031006 20 O -0.006158 -0.001171 -0.002104 -0.127779 0.070796 0.002183 13 14 15 16 17 18 1 H -0.000069 0.000071 0.000127 -0.000797 0.007376 -0.001220 2 C -0.001350 0.000303 0.001274 0.083329 0.003488 -0.002161 3 H -0.000162 0.000206 0.000365 0.018927 -0.003750 0.000259 4 H -0.000144 -0.000025 0.000025 0.007627 -0.040781 0.001382 5 C 0.002325 0.000632 -0.000349 -0.088207 -0.097092 -0.009882 6 H 0.000959 -0.000224 0.000470 -0.055838 0.036676 0.021859 7 C -0.012404 0.002857 -0.016485 0.032841 0.003162 -0.003911 8 H -0.012199 0.001642 -0.003949 -0.008265 -0.000226 0.000224 9 H -0.009161 -0.005490 0.001519 0.019054 -0.003910 -0.002859 10 C -0.010183 -0.008281 -0.054207 -0.015445 -0.015002 0.003443 11 H -0.010698 0.003394 -0.037419 -0.023760 0.003619 0.001103 12 C 0.391796 0.398984 0.486275 0.000232 -0.001452 -0.000148 13 H 0.400209 -0.005603 -0.003910 0.000226 -0.000016 0.000027 14 H -0.005603 0.345763 -0.000280 -0.000653 0.000006 0.000001 15 H -0.003910 -0.000280 0.379683 -0.000589 -0.000149 -0.000024 16 O 0.000226 -0.000653 -0.000589 8.604163 -0.149724 0.035191 17 O -0.000016 0.000006 -0.000149 -0.149724 8.410447 0.173135 18 H 0.000027 0.000001 -0.000024 0.035191 0.173135 0.609003 19 O 0.016915 -0.003043 -0.008472 0.001360 0.001031 0.000093 20 O 0.006543 -0.002154 -0.015000 0.001911 0.000203 -0.000022 19 20 1 H -0.002580 0.001087 2 C -0.020052 0.001456 3 H -0.028873 0.009689 4 H 0.002433 -0.000214 5 C 0.027049 -0.006241 6 H -0.003164 0.000167 7 C 0.035561 -0.006158 8 H 0.000095 -0.001171 9 H 0.007580 -0.002104 10 C -0.027267 -0.127779 11 H -0.004640 0.070796 12 C -0.031006 0.002183 13 H 0.016915 0.006543 14 H -0.003043 -0.002154 15 H -0.008472 -0.015000 16 O 0.001360 0.001911 17 O 0.001031 0.000203 18 H 0.000093 -0.000022 19 O 8.530747 -0.266839 20 O -0.266839 8.722787 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005136 -0.002109 -0.000557 0.000095 0.000555 0.000396 2 C -0.002109 -0.001758 0.000816 -0.000618 -0.000933 -0.000023 3 H -0.000557 0.000816 0.000210 0.000914 0.001164 -0.000581 4 H 0.000095 -0.000618 0.000914 0.000303 -0.000187 0.000395 5 C 0.000555 -0.000933 0.001164 -0.000187 0.011536 0.001973 6 H 0.000396 -0.000023 -0.000581 0.000395 0.001973 -0.001907 7 C -0.001374 0.002713 -0.000679 -0.000443 -0.011755 0.000183 8 H 0.000613 0.001309 0.000316 -0.000169 -0.001789 0.000336 9 H -0.000559 -0.000647 -0.000023 -0.000142 0.000480 0.000848 10 C 0.000066 -0.003380 0.000693 0.000698 0.006155 -0.000981 11 H 0.000027 0.001062 -0.000329 -0.000017 -0.001018 -0.000182 12 C 0.000150 -0.000174 0.000273 0.000033 -0.002880 -0.000379 13 H 0.000047 -0.000049 -0.000020 0.000002 -0.000199 -0.000004 14 H -0.000040 0.000203 -0.000034 0.000007 -0.000524 -0.000037 15 H 0.000071 -0.000147 0.000076 0.000002 -0.000154 -0.000015 16 O -0.000204 0.000171 -0.000100 -0.000163 -0.000459 -0.000176 17 O 0.000199 -0.000045 0.000078 -0.000011 -0.000628 0.000098 18 H -0.000015 -0.000009 -0.000001 -0.000007 0.000290 -0.000025 19 O -0.003453 -0.000154 -0.003222 -0.000921 -0.001487 0.000399 20 O 0.001539 0.003593 0.001614 0.000374 -0.003021 -0.000192 7 8 9 10 11 12 1 H -0.001374 0.000613 -0.000559 0.000066 0.000027 0.000150 2 C 0.002713 0.001309 -0.000647 -0.003380 0.001062 -0.000174 3 H -0.000679 0.000316 -0.000023 0.000693 -0.000329 0.000273 4 H -0.000443 -0.000169 -0.000142 0.000698 -0.000017 0.000033 5 C -0.011755 -0.001789 0.000480 0.006155 -0.001018 -0.002880 6 H 0.000183 0.000336 0.000848 -0.000981 -0.000182 -0.000379 7 C 0.025525 -0.004028 -0.000957 -0.022656 -0.004350 0.009047 8 H -0.004028 -0.004899 0.001693 0.001804 -0.001654 0.005696 9 H -0.000957 0.001693 -0.001184 0.000623 0.002237 -0.002106 10 C -0.022656 0.001804 0.000623 0.023493 0.000575 -0.017559 11 H -0.004350 -0.001654 0.002237 0.000575 -0.002298 0.005471 12 C 0.009047 0.005696 -0.002106 -0.017559 0.005471 0.020047 13 H 0.003299 0.000898 -0.000688 -0.000633 0.000574 -0.002006 14 H 0.000100 -0.000460 0.000354 -0.006610 -0.001977 0.006227 15 H 0.000343 0.000598 -0.000364 0.003651 0.002274 -0.002528 16 O 0.000864 0.000233 -0.000060 -0.000919 -0.000249 0.000199 17 O -0.000006 0.000007 -0.000221 0.000682 -0.000097 0.000150 18 H -0.000184 -0.000006 0.000055 -0.000091 0.000021 -0.000028 19 O 0.007243 -0.001806 0.000230 0.010944 -0.003347 -0.011322 20 O 0.001220 0.000011 0.000197 0.000401 0.001103 0.000279 13 14 15 16 17 18 1 H 0.000047 -0.000040 0.000071 -0.000204 0.000199 -0.000015 2 C -0.000049 0.000203 -0.000147 0.000171 -0.000045 -0.000009 3 H -0.000020 -0.000034 0.000076 -0.000100 0.000078 -0.000001 4 H 0.000002 0.000007 0.000002 -0.000163 -0.000011 -0.000007 5 C -0.000199 -0.000524 -0.000154 -0.000459 -0.000628 0.000290 6 H -0.000004 -0.000037 -0.000015 -0.000176 0.000098 -0.000025 7 C 0.003299 0.000100 0.000343 0.000864 -0.000006 -0.000184 8 H 0.000898 -0.000460 0.000598 0.000233 0.000007 -0.000006 9 H -0.000688 0.000354 -0.000364 -0.000060 -0.000221 0.000055 10 C -0.000633 -0.006610 0.003651 -0.000919 0.000682 -0.000091 11 H 0.000574 -0.001977 0.002274 -0.000249 -0.000097 0.000021 12 C -0.002006 0.006227 -0.002528 0.000199 0.000150 -0.000028 13 H -0.000259 0.001655 -0.000932 0.000010 0.000012 -0.000002 14 H 0.001655 -0.000684 0.001851 0.000002 -0.000016 0.000006 15 H -0.000932 0.001851 -0.004736 0.000040 0.000026 -0.000006 16 O 0.000010 0.000002 0.000040 0.000634 -0.000144 0.000071 17 O 0.000012 -0.000016 0.000026 -0.000144 0.000431 -0.000182 18 H -0.000002 0.000006 -0.000006 0.000071 -0.000182 0.000110 19 O 0.000841 0.001702 -0.004100 0.000534 -0.000325 0.000024 20 O -0.002237 -0.000208 0.000765 -0.000255 0.000105 -0.000004 19 20 1 H -0.003453 0.001539 2 C -0.000154 0.003593 3 H -0.003222 0.001614 4 H -0.000921 0.000374 5 C -0.001487 -0.003021 6 H 0.000399 -0.000192 7 C 0.007243 0.001220 8 H -0.001806 0.000011 9 H 0.000230 0.000197 10 C 0.010944 0.000401 11 H -0.003347 0.001103 12 C -0.011322 0.000279 13 H 0.000841 -0.002237 14 H 0.001702 -0.000208 15 H -0.004100 0.000765 16 O 0.000534 -0.000255 17 O -0.000325 0.000105 18 H 0.000024 -0.000004 19 O 0.448126 -0.156368 20 O -0.156368 0.864503 Mulliken charges and spin densities: 1 2 1 H 0.280026 0.000583 2 C -1.054667 -0.000180 3 H 0.305654 0.000606 4 H 0.231110 0.000142 5 C 0.465777 -0.002882 6 H 0.256774 0.000126 7 C -0.457462 0.004109 8 H 0.330433 -0.001297 9 H 0.283220 -0.000233 10 C 0.644393 -0.003043 11 H 0.328566 -0.002175 12 C -1.173524 0.008589 13 H 0.246897 0.000307 14 H 0.271894 0.001514 15 H 0.271093 -0.003284 16 O -0.461582 0.000029 17 O -0.327043 0.000114 18 H 0.174508 0.000018 19 O -0.226929 0.283538 20 O -0.389140 0.713419 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.237877 0.001152 5 C 0.722551 -0.002755 7 C 0.156191 0.002579 10 C 0.972959 -0.005218 12 C -0.383639 0.007126 16 O -0.461582 0.000029 17 O -0.152535 0.000131 19 O -0.226929 0.283538 20 O -0.389140 0.713419 Electronic spatial extent (au): = 1537.7891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6813 Y= -2.8712 Z= 1.9003 Tot= 3.8317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4413 YY= -53.9008 ZZ= -54.8919 XY= 1.7778 XZ= 0.6869 YZ= 0.9996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6966 YY= 0.8439 ZZ= -0.1472 XY= 1.7778 XZ= 0.6869 YZ= 0.9996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.5659 YYY= -3.3158 ZZZ= -1.9859 XYY= 12.5406 XXY= -29.9691 XXZ= 2.2015 XZZ= 0.2707 YZZ= 0.0762 YYZ= -2.2521 XYZ= 0.6073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1160.8425 YYYY= -426.7148 ZZZZ= -202.0543 XXXY= -68.6691 XXXZ= -24.8489 YYYX= -22.0870 YYYZ= 2.8123 ZZZX= -4.8071 ZZZY= 0.5180 XXYY= -268.6041 XXZZ= -250.0148 YYZZ= -104.1354 XXYZ= 17.1102 YYXZ= -8.0957 ZZXY= -8.2966 N-N= 4.919999993124D+02 E-N=-2.150871877494D+03 KE= 4.946870980807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.30639 0.10933 0.10220 2 C(13) 0.00026 0.29667 0.10586 0.09896 3 H(1) 0.00011 0.49382 0.17621 0.16472 4 H(1) 0.00019 0.84210 0.30048 0.28090 5 C(13) -0.00024 -0.26640 -0.09506 -0.08886 6 H(1) -0.00001 -0.03769 -0.01345 -0.01257 7 C(13) 0.00002 0.02449 0.00874 0.00817 8 H(1) -0.00021 -0.93625 -0.33408 -0.31230 9 H(1) -0.00031 -1.38942 -0.49578 -0.46346 10 C(13) -0.00992 -11.14972 -3.97850 -3.71914 11 H(1) 0.00265 11.82615 4.21986 3.94478 12 C(13) 0.00547 6.14787 2.19371 2.05071 13 H(1) -0.00019 -0.82993 -0.29614 -0.27683 14 H(1) -0.00006 -0.28396 -0.10132 -0.09472 15 H(1) -0.00028 -1.24851 -0.44550 -0.41646 16 O(17) 0.00056 -0.33690 -0.12021 -0.11238 17 O(17) 0.00008 -0.04818 -0.01719 -0.01607 18 H(1) 0.00001 0.02328 0.00831 0.00776 19 O(17) 0.04043 -24.50886 -8.74537 -8.17527 20 O(17) 0.03819 -23.15265 -8.26144 -7.72289 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003269 -0.002273 -0.000997 2 Atom 0.006099 -0.003151 -0.002948 3 Atom 0.009699 -0.004574 -0.005125 4 Atom 0.002722 -0.001328 -0.001394 5 Atom 0.003971 -0.001935 -0.002036 6 Atom 0.001813 -0.001061 -0.000752 7 Atom 0.001765 -0.000139 -0.001626 8 Atom 0.000018 -0.002136 0.002118 9 Atom 0.000273 0.001293 -0.001566 10 Atom -0.001510 0.010437 -0.008927 11 Atom 0.002325 0.003513 -0.005838 12 Atom -0.000134 0.013639 -0.013506 13 Atom -0.004127 0.006015 -0.001887 14 Atom -0.002317 0.005850 -0.003533 15 Atom -0.006071 0.012929 -0.006858 16 Atom 0.002301 -0.000497 -0.001804 17 Atom 0.001830 -0.000821 -0.001009 18 Atom 0.000966 -0.000374 -0.000592 19 Atom 0.735087 -0.180975 -0.554113 20 Atom 1.367065 -0.368785 -0.998280 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002350 0.003613 0.001256 2 Atom 0.001411 0.001726 0.000280 3 Atom 0.004184 -0.000473 -0.000606 4 Atom 0.000860 0.000592 0.000081 5 Atom -0.002242 0.001826 -0.000598 6 Atom -0.000976 0.001369 -0.000445 7 Atom -0.005738 0.004769 -0.003576 8 Atom -0.003453 0.005797 -0.004667 9 Atom -0.003110 0.001468 -0.001731 10 Atom -0.009832 0.002578 0.000391 11 Atom -0.012969 -0.004891 0.006583 12 Atom 0.014235 0.006326 0.004391 13 Atom 0.002405 -0.001604 -0.005079 14 Atom -0.001777 -0.000008 0.000747 15 Atom 0.004174 0.002121 0.001607 16 Atom -0.002179 -0.000164 -0.000262 17 Atom -0.000681 0.000047 0.000142 18 Atom -0.000573 -0.000071 0.000023 19 Atom 0.935611 -0.690953 -0.395782 20 Atom 1.816951 -1.236318 -0.755993 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.687 -0.602 -0.563 -0.4958 0.7846 0.3722 1 H(1) Bbb -0.0030 -1.606 -0.573 -0.536 -0.2573 -0.5421 0.7999 Bcc 0.0062 3.293 1.175 1.098 0.8294 0.3008 0.4707 Baa -0.0034 -0.452 -0.161 -0.151 -0.1070 0.9722 -0.2080 2 C(13) Bbb -0.0033 -0.438 -0.156 -0.146 -0.2049 0.1832 0.9615 Bcc 0.0066 0.890 0.317 0.297 0.9729 0.1455 0.1796 Baa -0.0060 -3.185 -1.136 -1.062 -0.2112 0.8463 0.4891 3 H(1) Bbb -0.0049 -2.609 -0.931 -0.870 0.1612 -0.4634 0.8714 Bcc 0.0109 5.794 2.067 1.933 0.9641 0.2629 -0.0385 Baa -0.0015 -0.817 -0.291 -0.272 -0.2384 0.7859 0.5706 4 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.0059 -0.5864 0.8100 Bcc 0.0030 1.589 0.567 0.530 0.9711 0.1965 0.1351 Baa -0.0027 -0.361 -0.129 -0.120 0.3419 0.9344 -0.0998 5 C(13) Bbb -0.0025 -0.341 -0.122 -0.114 -0.2080 0.1788 0.9616 Bcc 0.0052 0.702 0.251 0.234 0.9164 -0.3080 0.2555 Baa -0.0014 -0.735 -0.262 -0.245 0.0066 0.8215 0.5702 6 H(1) Bbb -0.0013 -0.712 -0.254 -0.237 -0.4711 -0.5004 0.7264 Bcc 0.0027 1.446 0.516 0.482 0.8820 -0.2734 0.3838 Baa -0.0052 -0.700 -0.250 -0.233 0.7281 0.4748 -0.4944 7 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 0.0587 0.6754 0.7352 Bcc 0.0097 1.308 0.467 0.436 0.6829 -0.5643 0.4639 Baa -0.0052 -2.776 -0.991 -0.926 -0.2684 0.7018 0.6599 8 H(1) Bbb -0.0046 -2.442 -0.871 -0.814 0.7777 0.5621 -0.2815 Bcc 0.0098 5.218 1.862 1.741 0.5685 -0.4376 0.6967 Baa -0.0024 -1.271 -0.454 -0.424 -0.1147 0.3422 0.9326 9 H(1) Bbb -0.0024 -1.264 -0.451 -0.422 0.7847 0.6069 -0.1262 Bcc 0.0048 2.535 0.904 0.846 -0.6092 0.7173 -0.3381 Baa -0.0106 -1.425 -0.509 -0.475 -0.5046 -0.2510 0.8261 10 C(13) Bbb -0.0054 -0.722 -0.258 -0.241 0.7085 0.4265 0.5623 Bcc 0.0160 2.147 0.766 0.716 -0.4934 0.8690 -0.0374 Baa -0.0105 -5.619 -2.005 -1.874 0.5625 0.7145 -0.4160 11 H(1) Bbb -0.0081 -4.313 -1.539 -1.439 0.5145 0.0914 0.8526 Bcc 0.0186 9.932 3.544 3.313 -0.6472 0.6937 0.3162 Baa -0.0161 -2.161 -0.771 -0.721 -0.4180 0.0663 0.9060 12 C(13) Bbb -0.0078 -1.048 -0.374 -0.350 0.7332 -0.5642 0.3796 Bcc 0.0239 3.209 1.145 1.071 0.5364 0.8230 0.1872 Baa -0.0050 -2.657 -0.948 -0.886 0.8319 0.0722 0.5502 13 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 -0.5130 0.4781 0.7129 Bcc 0.0091 4.865 1.736 1.623 0.2116 0.8753 -0.4348 Baa -0.0036 -1.926 -0.687 -0.642 -0.1360 -0.1033 0.9853 14 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.9699 0.1890 0.1537 Bcc 0.0063 3.348 1.195 1.117 -0.2021 0.9765 0.0745 Baa -0.0087 -4.663 -1.664 -1.555 -0.6948 0.0808 0.7147 15 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.6871 -0.2189 0.6928 Bcc 0.0140 7.470 2.665 2.492 0.2124 0.9724 0.0965 Baa -0.0021 0.149 0.053 0.050 0.3079 0.5582 0.7705 16 O(17) Bbb -0.0014 0.104 0.037 0.035 0.3673 0.6773 -0.6374 Bcc 0.0035 -0.253 -0.090 -0.084 0.8777 -0.4793 -0.0036 Baa -0.0011 0.083 0.030 0.028 -0.1624 -0.6586 0.7348 17 O(17) Bbb -0.0008 0.061 0.022 0.020 0.1698 0.7149 0.6783 Bcc 0.0020 -0.144 -0.051 -0.048 0.9720 -0.2350 0.0043 Baa -0.0006 -0.318 -0.113 -0.106 0.1280 0.2298 0.9648 18 H(1) Bbb -0.0006 -0.312 -0.111 -0.104 0.3242 0.9097 -0.2597 Bcc 0.0012 0.630 0.225 0.210 0.9373 -0.3460 -0.0419 Baa -0.8552 61.885 22.082 20.642 0.4353 -0.0776 0.8969 19 O(17) Bbb -0.7560 54.703 19.519 18.247 -0.4155 0.8665 0.2767 Bcc 1.6112 -116.587 -41.601 -38.889 0.7986 0.4931 -0.3450 Baa -1.5357 111.119 39.650 37.065 0.5670 -0.4263 0.7048 20 O(17) Bbb -1.4979 108.384 38.674 36.153 -0.2087 0.7534 0.6236 Bcc 3.0335 -219.503 -78.324 -73.218 0.7968 0.5007 -0.3382 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001218740 -0.002362754 -0.003098243 2 6 -0.000283008 -0.000884996 0.000411013 3 1 0.001683428 -0.001486547 0.002538120 4 1 -0.003466477 -0.001699639 0.000730864 5 6 0.000728904 -0.002880687 -0.004527458 6 1 -0.002351899 0.001005396 -0.002531885 7 6 0.000437736 0.000651869 -0.000506318 8 1 0.001060502 -0.000978185 -0.003550487 9 1 -0.000672963 0.003786559 -0.000848038 10 6 -0.003321022 0.004717516 0.001855848 11 1 -0.000614924 -0.000536155 0.002821122 12 6 0.001100676 0.000353333 0.000091965 13 1 0.001895407 0.000862811 -0.003327837 14 1 -0.001184474 0.003713597 0.001118749 15 1 0.003132178 -0.000379331 0.002274164 16 8 0.012087924 0.009154250 0.003502664 17 8 -0.010358414 -0.015078353 0.003916306 18 1 -0.006052578 0.010289687 -0.000428662 19 8 -0.006967677 0.000180445 -0.015715180 20 8 0.011927940 -0.008428816 0.015273294 ------------------------------------------------------------------- Cartesian Forces: Max 0.015715180 RMS 0.005305140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021080965 RMS 0.003908086 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00352 0.00426 0.00460 0.00525 Eigenvalues --- 0.00605 0.01137 0.03153 0.03904 0.03917 Eigenvalues --- 0.04719 0.04728 0.05055 0.05572 0.05635 Eigenvalues --- 0.05728 0.05783 0.07741 0.07879 0.08948 Eigenvalues --- 0.12644 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17063 Eigenvalues --- 0.19135 0.19723 0.22000 0.25000 0.25000 Eigenvalues --- 0.28760 0.29304 0.29824 0.30066 0.33705 Eigenvalues --- 0.33919 0.34069 0.34074 0.34115 0.34146 Eigenvalues --- 0.34326 0.34356 0.34368 0.34421 0.34489 Eigenvalues --- 0.37188 0.39316 0.52526 0.61557 RFO step: Lambda=-3.70122338D-03 EMin= 2.72643960D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04154280 RMS(Int)= 0.00084982 Iteration 2 RMS(Cart)= 0.00080929 RMS(Int)= 0.00001521 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07137 -0.00403 0.00000 -0.01169 -0.01169 2.05968 R2 2.06713 -0.00331 0.00000 -0.00952 -0.00952 2.05761 R3 2.06625 -0.00391 0.00000 -0.01125 -0.01125 2.05500 R4 2.88316 -0.00642 0.00000 -0.02125 -0.02125 2.86191 R5 2.07831 -0.00358 0.00000 -0.01051 -0.01051 2.06780 R6 2.90506 -0.00780 0.00000 -0.02679 -0.02679 2.87827 R7 2.72493 -0.00922 0.00000 -0.02324 -0.02324 2.70169 R8 2.07467 -0.00381 0.00000 -0.01111 -0.01111 2.06356 R9 2.07214 -0.00392 0.00000 -0.01137 -0.01137 2.06077 R10 2.89373 -0.00724 0.00000 -0.02439 -0.02439 2.86934 R11 2.06513 -0.00288 0.00000 -0.00827 -0.00827 2.05685 R12 2.87832 -0.00670 0.00000 -0.02203 -0.02203 2.85630 R13 2.80084 -0.00947 0.00000 -0.02729 -0.02729 2.77355 R14 2.07206 -0.00387 0.00000 -0.01123 -0.01123 2.06083 R15 2.07085 -0.00403 0.00000 -0.01166 -0.01166 2.05918 R16 2.06734 -0.00385 0.00000 -0.01108 -0.01108 2.05626 R17 2.75564 -0.01742 0.00000 -0.04639 -0.04639 2.70925 R18 1.84099 -0.01193 0.00000 -0.02256 -0.02256 1.81843 R19 2.49729 -0.02108 0.00000 -0.03404 -0.03404 2.46325 A1 1.88890 0.00061 0.00000 0.00200 0.00197 1.89087 A2 1.89338 0.00052 0.00000 0.00426 0.00427 1.89765 A3 1.92207 -0.00065 0.00000 -0.00435 -0.00437 1.91770 A4 1.89361 0.00060 0.00000 0.00429 0.00429 1.89790 A5 1.94576 -0.00089 0.00000 -0.00600 -0.00601 1.93975 A6 1.91897 -0.00011 0.00000 0.00022 0.00022 1.91919 A7 1.91309 0.00066 0.00000 0.00496 0.00497 1.91806 A8 2.01973 -0.00212 0.00000 -0.01359 -0.01360 2.00613 A9 1.95203 0.00029 0.00000 -0.00116 -0.00121 1.95082 A10 1.88262 0.00064 0.00000 0.00447 0.00448 1.88710 A11 1.87898 -0.00013 0.00000 0.00603 0.00602 1.88500 A12 1.81006 0.00076 0.00000 0.00041 0.00036 1.81041 A13 1.89321 0.00101 0.00000 0.00247 0.00239 1.89560 A14 1.88431 0.00091 0.00000 0.00559 0.00560 1.88991 A15 2.03484 -0.00292 0.00000 -0.01498 -0.01500 2.01985 A16 1.86066 -0.00022 0.00000 0.00601 0.00599 1.86665 A17 1.89496 0.00049 0.00000 -0.00221 -0.00225 1.89271 A18 1.88853 0.00091 0.00000 0.00492 0.00494 1.89347 A19 1.95578 -0.00006 0.00000 -0.00252 -0.00252 1.95326 A20 1.98173 -0.00043 0.00000 -0.00352 -0.00352 1.97821 A21 1.84310 -0.00020 0.00000 -0.00227 -0.00227 1.84084 A22 1.93696 0.00026 0.00000 0.00276 0.00275 1.93970 A23 1.84382 0.00011 0.00000 0.00397 0.00396 1.84778 A24 1.89353 0.00036 0.00000 0.00208 0.00207 1.89561 A25 1.93748 -0.00073 0.00000 -0.00466 -0.00467 1.93280 A26 1.91433 -0.00045 0.00000 -0.00273 -0.00274 1.91159 A27 1.92459 -0.00054 0.00000 -0.00313 -0.00313 1.92146 A28 1.89369 0.00057 0.00000 0.00316 0.00315 1.89684 A29 1.90039 0.00066 0.00000 0.00401 0.00400 1.90439 A30 1.89251 0.00054 0.00000 0.00370 0.00370 1.89620 A31 1.88258 -0.00228 0.00000 -0.00899 -0.00899 1.87359 A32 1.74254 -0.00061 0.00000 -0.00373 -0.00373 1.73881 A33 1.95749 -0.00372 0.00000 -0.01465 -0.01465 1.94284 D1 -1.09183 0.00002 0.00000 -0.00524 -0.00522 -1.09706 D2 1.04130 -0.00015 0.00000 -0.00522 -0.00523 1.03607 D3 3.10876 -0.00044 0.00000 -0.01531 -0.01530 3.09347 D4 3.09440 0.00027 0.00000 -0.00093 -0.00093 3.09347 D5 -1.05565 0.00011 0.00000 -0.00092 -0.00094 -1.05659 D6 1.01181 -0.00018 0.00000 -0.01101 -0.01100 1.00081 D7 0.99359 0.00018 0.00000 -0.00255 -0.00255 0.99104 D8 3.12672 0.00002 0.00000 -0.00254 -0.00256 3.12416 D9 -1.08900 -0.00028 0.00000 -0.01263 -0.01262 -1.10163 D10 -1.14417 0.00023 0.00000 -0.01916 -0.01914 -1.16331 D11 3.12915 -0.00051 0.00000 -0.03039 -0.03039 3.09876 D12 1.00031 -0.00041 0.00000 -0.03089 -0.03087 0.96943 D13 1.00507 0.00011 0.00000 -0.01864 -0.01864 0.98643 D14 -1.00479 -0.00063 0.00000 -0.02988 -0.02989 -1.03469 D15 -3.13363 -0.00052 0.00000 -0.03038 -0.03037 3.11918 D16 2.99467 0.00058 0.00000 -0.00981 -0.00981 2.98486 D17 0.98481 -0.00016 0.00000 -0.02105 -0.02106 0.96374 D18 -1.14403 -0.00005 0.00000 -0.02154 -0.02155 -1.16558 D19 1.08688 0.00090 0.00000 0.00601 0.00602 1.09290 D20 -1.01571 0.00000 0.00000 -0.00335 -0.00335 -1.01906 D21 -3.00793 -0.00102 0.00000 -0.01105 -0.01106 -3.01899 D22 0.52922 0.00012 0.00000 0.00768 0.00766 0.53688 D23 2.74096 0.00007 0.00000 0.00640 0.00639 2.74734 D24 -1.46977 0.00013 0.00000 0.00552 0.00550 -1.46427 D25 2.67279 -0.00025 0.00000 -0.00165 -0.00163 2.67116 D26 -1.39865 -0.00030 0.00000 -0.00292 -0.00290 -1.40156 D27 0.67380 -0.00024 0.00000 -0.00381 -0.00379 0.67001 D28 -1.59741 0.00024 0.00000 0.00687 0.00687 -1.59054 D29 0.61433 0.00018 0.00000 0.00559 0.00559 0.61992 D30 2.68679 0.00025 0.00000 0.00470 0.00471 2.69150 D31 0.91648 -0.00003 0.00000 -0.00018 -0.00018 0.91630 D32 -1.17605 0.00002 0.00000 0.00062 0.00062 -1.17543 D33 3.02414 -0.00004 0.00000 -0.00030 -0.00030 3.02384 D34 3.13807 -0.00025 0.00000 -0.00416 -0.00417 3.13390 D35 1.04554 -0.00020 0.00000 -0.00336 -0.00337 1.04217 D36 -1.03746 -0.00026 0.00000 -0.00428 -0.00429 -1.04174 D37 -1.12677 0.00024 0.00000 0.00337 0.00338 -1.12340 D38 3.06388 0.00029 0.00000 0.00417 0.00418 3.06806 D39 0.98088 0.00023 0.00000 0.00326 0.00326 0.98414 D40 2.85862 0.00012 0.00000 0.00175 0.00175 2.86037 D41 0.78363 0.00023 0.00000 0.00382 0.00382 0.78746 D42 -1.29432 -0.00032 0.00000 -0.00260 -0.00260 -1.29692 D43 2.09649 -0.00076 0.00000 -0.08490 -0.08490 2.01158 Item Value Threshold Converged? Maximum Force 0.021081 0.000450 NO RMS Force 0.003908 0.000300 NO Maximum Displacement 0.156604 0.001800 NO RMS Displacement 0.041563 0.001200 NO Predicted change in Energy=-1.893772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.766106 2.002012 1.298133 2 6 0 1.190929 1.515786 0.420028 3 1 0 0.559067 1.743496 -0.436987 4 1 0 2.183004 1.923524 0.240847 5 6 0 1.280015 0.021742 0.651296 6 1 0 1.957482 -0.186289 1.485027 7 6 0 -0.049252 -0.664157 0.938472 8 1 0 -0.423605 -0.309488 1.901027 9 1 0 0.133456 -1.734155 1.043088 10 6 0 -1.134663 -0.460661 -0.103628 11 1 0 -0.720615 -0.337077 -1.102624 12 6 0 -2.194779 -1.537833 -0.082430 13 1 0 -2.599577 -1.661608 0.922609 14 1 0 -1.759035 -2.484027 -0.402164 15 1 0 -3.003602 -1.279716 -0.763019 16 8 0 1.774033 -0.664791 -0.501347 17 8 0 3.105428 -0.191120 -0.743094 18 1 0 3.596208 -1.004036 -0.587298 19 8 0 -1.763748 0.822300 0.231642 20 8 0 -2.473249 1.276428 -0.763082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089935 0.000000 3 H 1.766448 1.088842 0.000000 4 H 1.769637 1.087460 1.768909 0.000000 5 C 2.145686 1.514460 2.160686 2.144909 0.000000 6 H 2.498593 2.149159 3.061662 2.459707 1.094233 7 C 2.811159 2.561051 2.838791 3.487942 1.523114 8 H 2.668693 2.851614 3.262928 3.812735 2.138658 9 H 3.797925 3.473984 3.803396 4.268823 2.133370 10 C 3.412127 3.096600 2.799671 4.099990 2.575518 11 H 3.666784 3.066850 2.531688 3.917427 2.684680 12 C 4.816979 4.586945 4.298429 5.590213 3.878765 13 H 4.989083 4.971554 4.839449 6.015900 4.237748 14 H 5.421429 5.037538 4.821490 5.948080 4.077313 15 H 5.406365 5.177694 4.683878 6.178137 4.695045 16 O 3.371332 2.438002 2.698172 2.723506 1.429674 17 O 3.801167 2.816326 3.212538 2.508133 2.306896 18 H 4.538794 3.626234 4.098262 3.354636 2.819767 19 O 2.988191 3.040810 2.586723 4.097515 3.175137 20 O 3.907493 3.857880 3.085358 4.807005 4.202582 6 7 8 9 10 6 H 0.000000 7 C 2.134024 0.000000 8 H 2.420291 1.091990 0.000000 9 H 2.432749 1.090515 1.753867 0.000000 10 C 3.487186 1.518387 2.132393 2.131870 0.000000 11 H 3.727047 2.173427 3.018426 2.699138 1.088440 12 C 4.639489 2.531568 2.929162 2.593455 1.511487 13 H 4.822828 2.738488 2.742333 2.736649 2.154392 14 H 4.759579 2.834183 3.437541 2.496515 2.138452 15 H 5.555326 3.464414 3.833389 3.648242 2.144430 16 O 2.051414 2.323241 3.275249 2.494055 2.942849 17 O 2.506458 3.606028 4.411288 3.795263 4.296504 18 H 2.765622 3.966468 4.778394 3.896394 4.786474 19 O 4.054106 2.376690 2.421523 3.285314 1.467700 20 O 5.179278 3.540751 3.716672 4.372730 2.290016 11 12 13 14 15 11 H 0.000000 12 C 2.157723 0.000000 13 H 3.063731 1.090543 0.000000 14 H 2.485630 1.089673 1.771414 0.000000 15 H 2.493176 1.088127 1.774941 1.769047 0.000000 16 O 2.586929 4.085237 4.706353 3.975177 4.824147 17 O 3.845669 5.508385 6.122417 5.388568 6.205295 18 H 4.398336 5.837410 6.410926 5.559072 6.607901 19 O 2.052449 2.419639 2.710322 3.366531 2.635348 20 O 2.406328 2.908762 3.389627 3.844657 2.610583 16 17 18 19 20 16 O 0.000000 17 O 1.433673 0.000000 18 H 1.855477 0.962273 0.000000 19 O 3.906994 5.068137 5.721476 0.000000 20 O 4.677204 5.768513 6.486118 1.303496 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.742287 2.001610 1.307775 2 6 0 1.174952 1.521975 0.429873 3 1 0 0.546966 1.750452 -0.429783 4 1 0 2.165846 1.935933 0.258594 5 6 0 1.270769 0.027323 0.654423 6 1 0 1.944390 -0.181114 1.491163 7 6 0 -0.056438 -0.667134 0.930333 8 1 0 -0.438422 -0.319193 1.892345 9 1 0 0.131449 -1.736628 1.030849 10 6 0 -1.136728 -0.464417 -0.117226 11 1 0 -0.717429 -0.333725 -1.113123 12 6 0 -2.191089 -1.547386 -0.107577 13 1 0 -2.601173 -1.678248 0.894416 14 1 0 -1.748325 -2.489643 -0.429289 15 1 0 -2.997243 -1.290321 -0.791721 16 8 0 1.775345 -0.650899 -0.498567 17 8 0 3.105563 -0.168874 -0.730066 18 1 0 3.599812 -0.979880 -0.575287 19 8 0 -1.774747 0.813478 0.220500 20 8 0 -2.480780 1.268619 -0.776227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7142703 0.9051840 0.7913428 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.0421417337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.0302046494 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004552 0.000991 -0.001213 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863950365 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069971 0.000187998 -0.000229654 2 6 0.000643636 0.000961086 0.000525498 3 1 0.000481867 0.000182496 0.000067380 4 1 -0.000258263 0.000306652 0.000019012 5 6 -0.001408693 -0.002675348 -0.002080033 6 1 0.000433105 0.000241655 0.000204198 7 6 0.000355973 -0.000426639 0.001293432 8 1 -0.000227228 -0.000426416 0.000072803 9 1 0.000012162 0.000048090 0.000107656 10 6 -0.000854092 0.002235961 0.002434746 11 1 0.000113606 -0.000177974 -0.000119633 12 6 -0.000209502 -0.000440545 -0.000562555 13 1 -0.000017118 -0.000065221 0.000030355 14 1 -0.000172778 0.000015873 0.000039148 15 1 -0.000157967 -0.000270729 0.000022944 16 8 0.004638840 0.004668264 0.001296514 17 8 -0.003788111 -0.005057299 -0.000402515 18 1 0.001745793 0.001438053 -0.000424870 19 8 -0.002662546 -0.001026752 -0.005942143 20 8 0.001401287 0.000280795 0.003647716 ------------------------------------------------------------------- Cartesian Forces: Max 0.005942143 RMS 0.001730668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005543349 RMS 0.001118627 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-1.89D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5887D-01 Trust test= 9.69D-01 RLast= 1.53D-01 DXMaxT set to 4.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00353 0.00425 0.00460 0.00527 Eigenvalues --- 0.00605 0.01137 0.03249 0.03917 0.04006 Eigenvalues --- 0.04754 0.04853 0.05087 0.05623 0.05677 Eigenvalues --- 0.05750 0.05814 0.07719 0.07782 0.08790 Eigenvalues --- 0.12521 0.15701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.16548 0.16887 Eigenvalues --- 0.19098 0.19702 0.22188 0.24076 0.25056 Eigenvalues --- 0.28955 0.29505 0.29924 0.31162 0.33699 Eigenvalues --- 0.33936 0.34071 0.34087 0.34128 0.34177 Eigenvalues --- 0.34338 0.34363 0.34410 0.34472 0.35566 Eigenvalues --- 0.37005 0.40201 0.52422 0.58662 RFO step: Lambda=-6.10816737D-04 EMin= 2.73196198D-03 Quartic linear search produced a step of -0.02613. Iteration 1 RMS(Cart)= 0.03887913 RMS(Int)= 0.00055713 Iteration 2 RMS(Cart)= 0.00081418 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00007 0.00031 -0.00238 -0.00207 2.05760 R2 2.05761 -0.00029 0.00025 -0.00260 -0.00235 2.05526 R3 2.05500 -0.00012 0.00029 -0.00244 -0.00214 2.05286 R4 2.86191 0.00151 0.00056 0.00097 0.00153 2.86344 R5 2.06780 0.00038 0.00027 -0.00086 -0.00059 2.06721 R6 2.87827 0.00242 0.00070 0.00318 0.00388 2.88215 R7 2.70169 0.00002 0.00061 -0.00427 -0.00366 2.69803 R8 2.06356 0.00000 0.00029 -0.00205 -0.00176 2.06180 R9 2.06077 -0.00003 0.00030 -0.00221 -0.00191 2.05886 R10 2.86934 0.00221 0.00064 0.00278 0.00342 2.87276 R11 2.05685 0.00013 0.00022 -0.00116 -0.00095 2.05591 R12 2.85630 0.00093 0.00058 -0.00110 -0.00052 2.85577 R13 2.77355 -0.00064 0.00071 -0.00686 -0.00615 2.76740 R14 2.06083 0.00004 0.00029 -0.00196 -0.00167 2.05916 R15 2.05918 -0.00009 0.00030 -0.00243 -0.00213 2.05705 R16 2.05626 0.00004 0.00029 -0.00195 -0.00166 2.05460 R17 2.70925 -0.00295 0.00121 -0.01632 -0.01511 2.69414 R18 1.81843 -0.00039 0.00059 -0.00491 -0.00432 1.81411 R19 2.46325 -0.00345 0.00089 -0.01175 -0.01086 2.45239 A1 1.89087 -0.00022 -0.00005 -0.00057 -0.00063 1.89025 A2 1.89765 -0.00030 -0.00011 -0.00065 -0.00077 1.89688 A3 1.91770 0.00028 0.00011 0.00127 0.00138 1.91909 A4 1.89790 -0.00042 -0.00011 -0.00247 -0.00258 1.89532 A5 1.93975 0.00022 0.00016 0.00002 0.00017 1.93992 A6 1.91919 0.00041 -0.00001 0.00231 0.00231 1.92150 A7 1.91806 -0.00044 -0.00013 -0.00739 -0.00751 1.91055 A8 2.00613 0.00070 0.00036 0.00406 0.00438 2.01050 A9 1.95082 -0.00019 0.00003 0.00301 0.00298 1.95380 A10 1.88710 -0.00032 -0.00012 -0.00356 -0.00366 1.88344 A11 1.88500 -0.00014 -0.00016 -0.00406 -0.00420 1.88080 A12 1.81041 0.00040 -0.00001 0.00809 0.00804 1.81845 A13 1.89560 -0.00009 -0.00006 0.00526 0.00518 1.90078 A14 1.88991 -0.00090 -0.00015 -0.00578 -0.00591 1.88400 A15 2.01985 0.00198 0.00039 0.00732 0.00769 2.02754 A16 1.86665 0.00015 -0.00016 -0.00313 -0.00328 1.86337 A17 1.89271 -0.00079 0.00006 -0.00141 -0.00140 1.89130 A18 1.89347 -0.00047 -0.00013 -0.00304 -0.00316 1.89032 A19 1.95326 -0.00022 0.00007 -0.00385 -0.00381 1.94945 A20 1.97821 -0.00037 0.00009 -0.00201 -0.00194 1.97627 A21 1.84084 0.00126 0.00006 0.01039 0.01045 1.85129 A22 1.93970 0.00009 -0.00007 -0.00444 -0.00453 1.93517 A23 1.84778 -0.00010 -0.00010 0.00175 0.00166 1.84944 A24 1.89561 -0.00059 -0.00005 -0.00061 -0.00067 1.89494 A25 1.93280 -0.00004 0.00012 -0.00125 -0.00113 1.93168 A26 1.91159 0.00013 0.00007 0.00012 0.00019 1.91178 A27 1.92146 0.00043 0.00008 0.00226 0.00234 1.92380 A28 1.89684 -0.00011 -0.00008 -0.00058 -0.00066 1.89617 A29 1.90439 -0.00017 -0.00010 0.00002 -0.00008 1.90431 A30 1.89620 -0.00025 -0.00010 -0.00059 -0.00069 1.89551 A31 1.87359 0.00554 0.00024 0.01984 0.02007 1.89366 A32 1.73881 0.00412 0.00010 0.02425 0.02435 1.76316 A33 1.94284 0.00458 0.00038 0.01505 0.01543 1.95827 D1 -1.09706 -0.00022 0.00014 -0.02358 -0.02344 -1.12050 D2 1.03607 -0.00049 0.00014 -0.03109 -0.03096 1.00511 D3 3.09347 0.00038 0.00040 -0.01549 -0.01509 3.07838 D4 3.09347 -0.00027 0.00002 -0.02370 -0.02368 3.06979 D5 -1.05659 -0.00054 0.00002 -0.03122 -0.03119 -1.08779 D6 1.00081 0.00033 0.00029 -0.01561 -0.01532 0.98549 D7 0.99104 -0.00016 0.00007 -0.02216 -0.02209 0.96895 D8 3.12416 -0.00043 0.00007 -0.02967 -0.02960 3.09456 D9 -1.10163 0.00044 0.00033 -0.01406 -0.01373 -1.11536 D10 -1.16331 0.00000 0.00050 -0.01982 -0.01932 -1.18263 D11 3.09876 0.00034 0.00079 -0.01582 -0.01502 3.08374 D12 0.96943 0.00028 0.00081 -0.01243 -0.01160 0.95784 D13 0.98643 -0.00035 0.00049 -0.02936 -0.02889 0.95754 D14 -1.03469 0.00000 0.00078 -0.02537 -0.02459 -1.05927 D15 3.11918 -0.00006 0.00079 -0.02198 -0.02117 3.09801 D16 2.98486 -0.00046 0.00026 -0.03164 -0.03141 2.95345 D17 0.96374 -0.00011 0.00055 -0.02765 -0.02711 0.93663 D18 -1.16558 -0.00017 0.00056 -0.02425 -0.02369 -1.18927 D19 1.09290 -0.00059 -0.00016 -0.00809 -0.00826 1.08465 D20 -1.01906 0.00017 0.00009 0.00191 0.00200 -1.01707 D21 -3.01899 0.00041 0.00029 0.00384 0.00415 -3.01484 D22 0.53688 -0.00015 -0.00020 -0.03653 -0.03673 0.50014 D23 2.74734 -0.00052 -0.00017 -0.04747 -0.04763 2.69971 D24 -1.46427 -0.00064 -0.00014 -0.04264 -0.04278 -1.50705 D25 2.67116 0.00051 0.00004 -0.02562 -0.02558 2.64558 D26 -1.40156 0.00014 0.00008 -0.03656 -0.03648 -1.43804 D27 0.67001 0.00002 0.00010 -0.03173 -0.03163 0.63838 D28 -1.59054 0.00002 -0.00018 -0.03168 -0.03186 -1.62241 D29 0.61992 -0.00035 -0.00015 -0.04262 -0.04276 0.57716 D30 2.69150 -0.00047 -0.00012 -0.03780 -0.03791 2.65358 D31 0.91630 0.00045 0.00000 0.00621 0.00621 0.92251 D32 -1.17543 0.00053 -0.00002 0.00764 0.00762 -1.16781 D33 3.02384 0.00049 0.00001 0.00691 0.00691 3.03075 D34 3.13390 -0.00007 0.00011 -0.00434 -0.00423 3.12967 D35 1.04217 0.00000 0.00009 -0.00292 -0.00282 1.03935 D36 -1.04174 -0.00003 0.00011 -0.00365 -0.00353 -1.04527 D37 -1.12340 -0.00050 -0.00009 -0.00509 -0.00517 -1.12857 D38 3.06806 -0.00042 -0.00011 -0.00366 -0.00377 3.06429 D39 0.98414 -0.00046 -0.00009 -0.00439 -0.00447 0.97967 D40 2.86037 0.00013 -0.00005 0.00184 0.00180 2.86217 D41 0.78746 -0.00017 -0.00010 0.00046 0.00035 0.78780 D42 -1.29692 0.00009 0.00007 0.00503 0.00511 -1.29181 D43 2.01158 -0.00016 0.00222 -0.04588 -0.04366 1.96792 Item Value Threshold Converged? Maximum Force 0.005543 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.136959 0.001800 NO RMS Displacement 0.038718 0.001200 NO Predicted change in Energy=-3.133410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.761824 2.015955 1.256531 2 6 0 1.209114 1.518477 0.397453 3 1 0 0.606291 1.743212 -0.479455 4 1 0 2.207006 1.919365 0.243814 5 6 0 1.280291 0.025073 0.643859 6 1 0 1.950477 -0.174055 1.485205 7 6 0 -0.055831 -0.648679 0.938780 8 1 0 -0.421452 -0.300523 1.906000 9 1 0 0.122388 -1.719013 1.036961 10 6 0 -1.153841 -0.439963 -0.091664 11 1 0 -0.745912 -0.284458 -1.088170 12 6 0 -2.183585 -1.546012 -0.097846 13 1 0 -2.581189 -1.707133 0.903807 14 1 0 -1.723028 -2.470247 -0.442243 15 1 0 -3.001102 -1.294707 -0.769129 16 8 0 1.784602 -0.679485 -0.490909 17 8 0 3.115222 -0.234957 -0.744694 18 1 0 3.616026 -1.027494 -0.538167 19 8 0 -1.817973 0.813590 0.271839 20 8 0 -2.545725 1.281382 -0.695474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088838 0.000000 3 H 1.764151 1.087598 0.000000 4 H 1.767335 1.086326 1.765343 0.000000 5 C 2.146575 1.515268 2.160581 2.146434 0.000000 6 H 2.502265 2.144175 3.056573 2.447298 1.093921 7 C 2.805316 2.567038 2.858486 3.492600 1.525170 8 H 2.681049 2.871101 3.305073 3.820937 2.143583 9 H 3.795665 3.474375 3.810601 4.267611 2.130048 10 C 3.393955 3.107776 2.831025 4.119983 2.585005 11 H 3.614249 3.046273 2.512058 3.918002 2.683511 12 C 4.816366 4.598567 4.329899 5.603825 3.875161 13 H 5.016127 5.002733 4.896767 6.042671 4.240181 14 H 5.402438 5.021202 4.814598 5.931656 4.052921 15 H 5.405867 5.196233 4.725056 6.203282 4.697732 16 O 3.371204 2.439551 2.694069 2.733544 1.427736 17 O 3.822301 2.830597 3.205969 2.538328 2.315743 18 H 4.542024 3.626372 4.091303 3.358692 2.821478 19 O 3.011753 3.110611 2.702906 4.174204 3.218602 20 O 3.910218 3.917846 3.192986 4.886485 4.243881 6 7 8 9 10 6 H 0.000000 7 C 2.132867 0.000000 8 H 2.412283 1.091057 0.000000 9 H 2.435103 1.089503 1.750173 0.000000 10 C 3.491992 1.520198 2.132252 2.130381 0.000000 11 H 3.728935 2.171956 3.011742 2.707041 1.087939 12 C 4.634520 2.531232 2.944784 2.575893 1.511210 13 H 4.819164 2.738426 2.765394 2.706879 2.152673 14 H 4.741539 2.829290 3.451963 2.481523 2.137507 15 H 5.554819 3.465390 3.846988 3.632931 2.145209 16 O 2.046460 2.330698 3.279552 2.485550 2.975099 17 O 2.516504 3.613977 4.420243 3.785997 4.323583 18 H 2.756165 3.975853 4.775319 3.894192 4.826612 19 O 4.080308 2.384992 2.421157 3.280928 1.464446 20 O 5.204756 3.549013 3.712496 4.372931 2.294550 11 12 13 14 15 11 H 0.000000 12 C 2.153871 0.000000 13 H 3.059447 1.089659 0.000000 14 H 2.479849 1.088546 1.769359 0.000000 15 H 2.491641 1.087249 1.773453 1.766981 0.000000 16 O 2.629880 4.080671 4.696958 3.938613 4.833102 17 O 3.876697 5.496784 6.110152 5.338227 6.207503 18 H 4.458823 5.839369 6.398958 5.531387 6.626548 19 O 2.050524 2.416208 2.708491 3.361921 2.632171 20 O 2.417725 2.912466 3.389717 3.849114 2.617065 16 17 18 19 20 16 O 0.000000 17 O 1.425680 0.000000 18 H 1.864794 0.959986 0.000000 19 O 3.973614 5.144823 5.794311 0.000000 20 O 4.758001 5.860719 6.582008 1.297747 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.717970 2.055259 1.216312 2 6 0 1.183578 1.550678 0.371224 3 1 0 0.587436 1.750034 -0.516324 4 1 0 2.176370 1.965674 0.222070 5 6 0 1.276797 0.063161 0.644432 6 1 0 1.940278 -0.110070 1.496751 7 6 0 -0.051257 -0.627903 0.935718 8 1 0 -0.433991 -0.269355 1.892465 9 1 0 0.143654 -1.693218 1.054584 10 6 0 -1.140410 -0.455581 -0.110730 11 1 0 -0.723448 -0.310406 -1.105054 12 6 0 -2.151386 -1.578827 -0.109432 13 1 0 -2.557991 -1.729355 0.890253 14 1 0 -1.671433 -2.500943 -0.432358 15 1 0 -2.965039 -1.352994 -0.794324 16 8 0 1.806116 -0.652228 -0.472022 17 8 0 3.132014 -0.189704 -0.718246 18 1 0 3.643528 -0.969981 -0.492202 19 8 0 -1.829622 0.792643 0.223221 20 8 0 -2.553666 1.231314 -0.760383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7389390 0.8897164 0.7770334 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 496.7686400770 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 = 496.7567134914 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.009471 -0.000191 -0.005365 Ang= 1.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864174287 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000295320 0.000348061 0.000469328 2 6 -0.000261291 -0.000019945 0.000484374 3 1 -0.000646093 0.000205510 -0.000841450 4 1 0.000538566 0.000344224 -0.000249154 5 6 0.000453540 -0.000475684 0.000295083 6 1 0.000377050 -0.000024094 0.000936111 7 6 0.000444501 0.000113928 -0.000365567 8 1 0.000160257 0.000341269 0.000503822 9 1 0.000053845 -0.000629631 0.000179356 10 6 -0.000117948 0.000624240 -0.000125658 11 1 0.000242124 0.000112932 -0.000770135 12 6 -0.000211650 -0.000439505 -0.000257121 13 1 -0.000335178 -0.000180935 0.000594216 14 1 0.000185866 -0.000568091 -0.000186537 15 1 -0.000541693 0.000060356 -0.000334369 16 8 0.000352518 -0.000200384 -0.000851580 17 8 -0.002161422 0.001665329 -0.000377100 18 1 0.000948839 -0.001705917 0.000697122 19 8 0.001295127 0.000084996 0.001003697 20 8 -0.000481636 0.000343341 -0.000804437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002161422 RMS 0.000635470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002053124 RMS 0.000522902 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.24D-04 DEPred=-3.13D-04 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 7.7173D-01 4.9436D-01 Trust test= 7.15D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00387 0.00431 0.00460 0.00503 Eigenvalues --- 0.00606 0.01136 0.03247 0.03949 0.04037 Eigenvalues --- 0.04739 0.05013 0.05085 0.05616 0.05674 Eigenvalues --- 0.05723 0.05807 0.07705 0.07776 0.08891 Eigenvalues --- 0.12662 0.14915 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16040 0.16848 0.17396 Eigenvalues --- 0.19252 0.19698 0.21818 0.24981 0.25259 Eigenvalues --- 0.29248 0.29835 0.29925 0.30604 0.33748 Eigenvalues --- 0.33934 0.34071 0.34092 0.34131 0.34209 Eigenvalues --- 0.34340 0.34406 0.34458 0.34772 0.36203 Eigenvalues --- 0.36942 0.40123 0.54093 0.59263 RFO step: Lambda=-1.05676949D-04 EMin= 2.73987081D-03 Quartic linear search produced a step of -0.20625. Iteration 1 RMS(Cart)= 0.02261991 RMS(Int)= 0.00038285 Iteration 2 RMS(Cart)= 0.00042527 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 0.00065 0.00043 0.00079 0.00122 2.05882 R2 2.05526 0.00108 0.00048 0.00163 0.00212 2.05738 R3 2.05286 0.00066 0.00044 0.00076 0.00120 2.05406 R4 2.86344 0.00092 -0.00031 0.00315 0.00283 2.86627 R5 2.06721 0.00096 0.00012 0.00207 0.00219 2.06940 R6 2.88215 -0.00065 -0.00080 -0.00010 -0.00090 2.88125 R7 2.69803 0.00024 0.00076 -0.00074 0.00001 2.69804 R8 2.06180 0.00050 0.00036 0.00057 0.00093 2.06273 R9 2.05886 0.00064 0.00039 0.00083 0.00123 2.06009 R10 2.87276 0.00057 -0.00071 0.00301 0.00231 2.87507 R11 2.05591 0.00081 0.00020 0.00154 0.00174 2.05764 R12 2.85577 0.00144 0.00011 0.00371 0.00382 2.85959 R13 2.76740 0.00005 0.00127 -0.00202 -0.00076 2.76664 R14 2.05916 0.00070 0.00034 0.00104 0.00139 2.06055 R15 2.05705 0.00062 0.00044 0.00070 0.00113 2.05819 R16 2.05460 0.00063 0.00034 0.00088 0.00122 2.05582 R17 2.69414 -0.00120 0.00312 -0.00792 -0.00481 2.68934 R18 1.81411 0.00205 0.00089 0.00158 0.00247 1.81658 R19 2.45239 0.00099 0.00224 -0.00262 -0.00038 2.45201 A1 1.89025 -0.00004 0.00013 -0.00087 -0.00074 1.88951 A2 1.89688 -0.00006 0.00016 0.00003 0.00019 1.89707 A3 1.91909 0.00008 -0.00029 0.00104 0.00076 1.91985 A4 1.89532 -0.00008 0.00053 -0.00163 -0.00110 1.89422 A5 1.93992 -0.00011 -0.00004 -0.00074 -0.00078 1.93915 A6 1.92150 0.00021 -0.00048 0.00210 0.00162 1.92312 A7 1.91055 0.00015 0.00155 -0.00060 0.00095 1.91149 A8 2.01050 -0.00088 -0.00090 -0.00400 -0.00490 2.00560 A9 1.95380 0.00041 -0.00061 0.00089 0.00027 1.95407 A10 1.88344 0.00044 0.00076 0.00139 0.00214 1.88558 A11 1.88080 0.00014 0.00087 0.00343 0.00429 1.88509 A12 1.81845 -0.00020 -0.00166 -0.00060 -0.00225 1.81620 A13 1.90078 -0.00004 -0.00107 -0.00218 -0.00325 1.89753 A14 1.88400 0.00071 0.00122 0.00261 0.00383 1.88783 A15 2.02754 -0.00150 -0.00159 -0.00278 -0.00437 2.02317 A16 1.86337 -0.00022 0.00068 -0.00027 0.00041 1.86377 A17 1.89130 0.00070 0.00029 0.00046 0.00074 1.89204 A18 1.89032 0.00041 0.00065 0.00236 0.00301 1.89333 A19 1.94945 0.00006 0.00079 -0.00170 -0.00091 1.94854 A20 1.97627 0.00043 0.00040 0.00167 0.00208 1.97835 A21 1.85129 -0.00091 -0.00216 -0.00034 -0.00250 1.84879 A22 1.93517 -0.00028 0.00093 -0.00162 -0.00068 1.93449 A23 1.84944 -0.00003 -0.00034 -0.00142 -0.00176 1.84767 A24 1.89494 0.00068 0.00014 0.00346 0.00360 1.89853 A25 1.93168 0.00012 0.00023 0.00018 0.00041 1.93209 A26 1.91178 0.00008 -0.00004 0.00052 0.00048 1.91227 A27 1.92380 0.00012 -0.00048 0.00149 0.00101 1.92481 A28 1.89617 -0.00010 0.00014 -0.00076 -0.00063 1.89555 A29 1.90431 -0.00014 0.00002 -0.00080 -0.00079 1.90352 A30 1.89551 -0.00009 0.00014 -0.00069 -0.00054 1.89497 A31 1.89366 -0.00075 -0.00414 0.00535 0.00121 1.89487 A32 1.76316 -0.00030 -0.00502 0.00780 0.00278 1.76595 A33 1.95827 -0.00016 -0.00318 0.00546 0.00228 1.96055 D1 -1.12050 0.00013 0.00484 -0.00077 0.00407 -1.11643 D2 1.00511 0.00019 0.00639 -0.00224 0.00415 1.00926 D3 3.07838 -0.00040 0.00311 -0.00522 -0.00211 3.07627 D4 3.06979 0.00020 0.00488 0.00011 0.00499 3.07478 D5 -1.08779 0.00027 0.00643 -0.00136 0.00507 -1.08271 D6 0.98549 -0.00033 0.00316 -0.00434 -0.00118 0.98430 D7 0.96895 0.00024 0.00456 0.00125 0.00580 0.97475 D8 3.09456 0.00030 0.00611 -0.00022 0.00588 3.10044 D9 -1.11536 -0.00029 0.00283 -0.00320 -0.00037 -1.11573 D10 -1.18263 0.00008 0.00398 -0.00133 0.00265 -1.17998 D11 3.08374 -0.00003 0.00310 -0.00127 0.00183 3.08557 D12 0.95784 -0.00010 0.00239 -0.00448 -0.00209 0.95575 D13 0.95754 0.00000 0.00596 -0.00379 0.00216 0.95970 D14 -1.05927 -0.00010 0.00507 -0.00373 0.00134 -1.05793 D15 3.09801 -0.00017 0.00437 -0.00694 -0.00258 3.09544 D16 2.95345 0.00025 0.00648 0.00040 0.00688 2.96032 D17 0.93663 0.00014 0.00559 0.00047 0.00606 0.94269 D18 -1.18927 0.00007 0.00489 -0.00275 0.00214 -1.18713 D19 1.08465 0.00038 0.00170 -0.00635 -0.00464 1.08001 D20 -1.01707 -0.00015 -0.00041 -0.00840 -0.00881 -1.02588 D21 -3.01484 -0.00060 -0.00086 -0.01114 -0.01200 -3.02684 D22 0.50014 0.00021 0.00758 0.01778 0.02536 0.52550 D23 2.69971 0.00023 0.00982 0.01555 0.02537 2.72508 D24 -1.50705 0.00073 0.00882 0.02052 0.02934 -1.47771 D25 2.64558 -0.00034 0.00528 0.01328 0.01856 2.66414 D26 -1.43804 -0.00032 0.00752 0.01105 0.01857 -1.41947 D27 0.63838 0.00018 0.00652 0.01602 0.02254 0.66092 D28 -1.62241 -0.00002 0.00657 0.01444 0.02102 -1.60139 D29 0.57716 0.00001 0.00882 0.01221 0.02103 0.59819 D30 2.65358 0.00050 0.00782 0.01718 0.02500 2.67858 D31 0.92251 -0.00021 -0.00128 0.00059 -0.00068 0.92183 D32 -1.16781 -0.00021 -0.00157 0.00109 -0.00048 -1.16829 D33 3.03075 -0.00022 -0.00143 0.00069 -0.00073 3.03002 D34 3.12967 -0.00001 0.00087 -0.00169 -0.00081 3.12886 D35 1.03935 -0.00001 0.00058 -0.00119 -0.00061 1.03874 D36 -1.04527 -0.00002 0.00073 -0.00159 -0.00086 -1.04614 D37 -1.12857 0.00021 0.00107 -0.00227 -0.00121 -1.12978 D38 3.06429 0.00021 0.00078 -0.00178 -0.00100 3.06329 D39 0.97967 0.00020 0.00092 -0.00218 -0.00126 0.97841 D40 2.86217 -0.00031 -0.00037 -0.00834 -0.00871 2.85346 D41 0.78780 0.00008 -0.00007 -0.00554 -0.00561 0.78219 D42 -1.29181 0.00006 -0.00105 -0.00465 -0.00570 -1.29751 D43 1.96792 -0.00041 0.00900 -0.07403 -0.06503 1.90290 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.086051 0.001800 NO RMS Displacement 0.022772 0.001200 NO Predicted change in Energy=-6.810417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.750709 2.003694 1.266467 2 6 0 1.197212 1.512941 0.402311 3 1 0 0.585393 1.735510 -0.470298 4 1 0 2.190226 1.924970 0.242176 5 6 0 1.283347 0.017706 0.641958 6 1 0 1.957867 -0.180036 1.481674 7 6 0 -0.048695 -0.663416 0.935935 8 1 0 -0.413288 -0.316555 1.904565 9 1 0 0.131155 -1.734302 1.032315 10 6 0 -1.146746 -0.449712 -0.095245 11 1 0 -0.737601 -0.311480 -1.094798 12 6 0 -2.195822 -1.540248 -0.089079 13 1 0 -2.594777 -1.685615 0.915243 14 1 0 -1.751195 -2.475968 -0.425196 15 1 0 -3.011327 -1.282858 -0.761551 16 8 0 1.784164 -0.678040 -0.499782 17 8 0 3.104244 -0.218599 -0.767404 18 1 0 3.624104 -0.985399 -0.510798 19 8 0 -1.785182 0.820381 0.255029 20 8 0 -2.500189 1.297356 -0.717025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089481 0.000000 3 H 1.765108 1.088717 0.000000 4 H 1.768496 1.086963 1.766070 0.000000 5 C 2.148921 1.516766 2.162199 2.149398 0.000000 6 H 2.504440 2.147042 3.059933 2.453853 1.095080 7 C 2.803885 2.563897 2.852088 3.491964 1.524692 8 H 2.673128 2.863133 3.293677 3.816576 2.141139 9 H 3.796220 3.475337 3.808382 4.272512 2.132946 10 C 3.387299 3.097371 2.813568 4.109543 2.582111 11 H 3.626385 3.051778 2.516045 3.919359 2.684942 12 C 4.804068 4.590872 4.314056 5.599543 3.881527 13 H 4.992658 4.987288 4.872094 6.032047 4.244506 14 H 5.402649 5.028844 4.816454 5.945456 4.070095 15 H 5.391400 5.184869 4.704441 6.193043 4.701652 16 O 3.373330 2.441041 2.695022 2.736977 1.427743 17 O 3.822871 2.828999 3.201784 2.539600 2.314694 18 H 4.511069 3.600733 4.079062 3.330649 2.795391 19 O 2.975564 3.065290 2.642572 4.126033 3.195289 20 O 3.873176 3.869130 3.126287 4.828453 4.218943 6 7 8 9 10 6 H 0.000000 7 C 2.134895 0.000000 8 H 2.412436 1.091551 0.000000 9 H 2.440193 1.090153 1.751355 0.000000 10 C 3.492566 1.521419 2.134228 2.134150 0.000000 11 H 3.731089 2.173091 3.016849 2.702548 1.088858 12 C 4.644413 2.535674 2.940998 2.590368 1.513231 13 H 4.828475 2.743693 2.758981 2.728879 2.155304 14 H 4.760735 2.834877 3.446860 2.493522 2.140080 15 H 5.562477 3.470209 3.846000 3.646498 2.148199 16 O 2.050450 2.328276 3.277247 2.489065 2.967493 17 O 2.524682 3.611129 4.418376 3.791517 4.310003 18 H 2.719356 3.960576 4.752037 3.891367 4.818781 19 O 4.063976 2.383416 2.428103 3.286780 1.464045 20 O 5.185674 3.547777 3.719220 4.378940 2.295793 11 12 13 14 15 11 H 0.000000 12 C 2.155864 0.000000 13 H 3.062289 1.090394 0.000000 14 H 2.482086 1.089147 1.770046 0.000000 15 H 2.494886 1.087895 1.774081 1.767648 0.000000 16 O 2.616813 4.092966 4.710905 3.966973 4.840564 17 O 3.856888 5.504324 6.120643 5.365456 6.207486 18 H 4.451931 5.861505 6.418596 5.578796 6.646826 19 O 2.049529 2.420662 2.715021 3.365973 2.638272 20 O 2.416150 2.922148 3.401670 3.857996 2.630731 16 17 18 19 20 16 O 0.000000 17 O 1.423137 0.000000 18 H 1.865468 0.961293 0.000000 19 O 3.944012 5.102091 5.753930 0.000000 20 O 4.722824 5.806059 6.539149 1.297548 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.706235 2.022216 1.260709 2 6 0 1.170117 1.534428 0.404061 3 1 0 0.566216 1.745348 -0.476917 4 1 0 2.159323 1.959437 0.254640 5 6 0 1.273687 0.041415 0.650557 6 1 0 1.940348 -0.143943 1.499325 7 6 0 -0.052478 -0.656812 0.930652 8 1 0 -0.433797 -0.311391 1.893338 9 1 0 0.140776 -1.724766 1.033408 10 6 0 -1.140434 -0.462012 -0.114872 11 1 0 -0.720814 -0.321893 -1.109809 12 6 0 -2.174507 -1.566799 -0.117469 13 1 0 -2.583900 -1.713895 0.882390 14 1 0 -1.712989 -2.497576 -0.444419 15 1 0 -2.985024 -1.323112 -0.800985 16 8 0 1.798128 -0.651631 -0.482182 17 8 0 3.115033 -0.175130 -0.735213 18 1 0 3.642090 -0.933773 -0.469213 19 8 0 -1.800473 0.800499 0.222535 20 8 0 -2.509784 1.264015 -0.760145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7171840 0.8984102 0.7840432 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 497.3763286270 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 = 497.3643635384 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006969 0.000394 0.002445 Ang= -0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864238700 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000111768 0.000059284 0.000126225 2 6 0.000110749 0.000110916 0.000090297 3 1 -0.000016207 0.000039237 -0.000147178 4 1 0.000221259 0.000033506 -0.000059580 5 6 -0.000146803 0.000281227 -0.000079878 6 1 0.000126729 -0.000064369 0.000249353 7 6 -0.000279067 0.000167180 0.000026522 8 1 -0.000049437 0.000063106 0.000233829 9 1 -0.000089112 -0.000207487 -0.000117012 10 6 0.000099810 0.000051681 -0.000571100 11 1 0.000108319 -0.000151729 -0.000199091 12 6 0.000066272 0.000105078 0.000179840 13 1 -0.000131500 -0.000056052 0.000174858 14 1 0.000128093 -0.000152009 -0.000075434 15 1 -0.000127656 0.000119378 -0.000123940 16 8 0.000130898 -0.000206868 -0.000176362 17 8 -0.000526877 0.000746537 -0.000370997 18 1 0.000513099 -0.000747960 0.000277098 19 8 0.000505617 -0.000305451 0.001599194 20 8 -0.000532419 0.000114796 -0.001036643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599194 RMS 0.000351361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001111840 RMS 0.000219293 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.44D-05 DEPred=-6.81D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 8.3140D-01 2.9979D-01 Trust test= 9.46D-01 RLast= 9.99D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00275 0.00399 0.00415 0.00460 0.00497 Eigenvalues --- 0.00608 0.01113 0.03357 0.03948 0.04057 Eigenvalues --- 0.04746 0.05005 0.05389 0.05623 0.05668 Eigenvalues --- 0.05712 0.05807 0.07747 0.07791 0.08888 Eigenvalues --- 0.12551 0.15253 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16108 0.16820 0.17295 Eigenvalues --- 0.19226 0.20256 0.22680 0.25125 0.26479 Eigenvalues --- 0.29269 0.29652 0.29840 0.31373 0.33635 Eigenvalues --- 0.33890 0.34060 0.34073 0.34122 0.34140 Eigenvalues --- 0.34325 0.34408 0.34454 0.34695 0.35160 Eigenvalues --- 0.36628 0.39983 0.52419 0.59966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.04997537D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92315 0.07685 Iteration 1 RMS(Cart)= 0.00567302 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05882 0.00017 -0.00009 0.00069 0.00059 2.05941 R2 2.05738 0.00013 -0.00016 0.00078 0.00062 2.05799 R3 2.05406 0.00022 -0.00009 0.00081 0.00072 2.05478 R4 2.86627 0.00023 -0.00022 0.00115 0.00093 2.86720 R5 2.06940 0.00028 -0.00017 0.00115 0.00098 2.07038 R6 2.88125 0.00039 0.00007 0.00088 0.00095 2.88220 R7 2.69804 0.00036 0.00000 0.00079 0.00079 2.69884 R8 2.06273 0.00024 -0.00007 0.00081 0.00074 2.06347 R9 2.06009 0.00018 -0.00009 0.00070 0.00061 2.06070 R10 2.87507 -0.00009 -0.00018 0.00009 -0.00009 2.87498 R11 2.05764 0.00020 -0.00013 0.00086 0.00073 2.05837 R12 2.85959 0.00003 -0.00029 0.00081 0.00052 2.86011 R13 2.76664 -0.00002 0.00006 -0.00018 -0.00013 2.76652 R14 2.06055 0.00022 -0.00011 0.00083 0.00072 2.06127 R15 2.05819 0.00021 -0.00009 0.00076 0.00067 2.05886 R16 2.05582 0.00020 -0.00009 0.00075 0.00066 2.05648 R17 2.68934 0.00000 0.00037 -0.00086 -0.00049 2.68885 R18 1.81658 0.00095 -0.00019 0.00208 0.00189 1.81847 R19 2.45201 0.00111 0.00003 0.00158 0.00161 2.45362 A1 1.88951 0.00001 0.00006 0.00007 0.00012 1.88963 A2 1.89707 0.00006 -0.00001 0.00049 0.00047 1.89754 A3 1.91985 0.00000 -0.00006 0.00026 0.00021 1.92005 A4 1.89422 -0.00001 0.00008 -0.00050 -0.00042 1.89381 A5 1.93915 0.00003 0.00006 -0.00007 -0.00001 1.93914 A6 1.92312 -0.00008 -0.00012 -0.00024 -0.00036 1.92276 A7 1.91149 -0.00014 -0.00007 -0.00041 -0.00049 1.91101 A8 2.00560 0.00043 0.00038 0.00106 0.00144 2.00704 A9 1.95407 -0.00004 -0.00002 0.00021 0.00019 1.95426 A10 1.88558 -0.00014 -0.00016 -0.00052 -0.00068 1.88490 A11 1.88509 0.00009 -0.00033 0.00091 0.00058 1.88567 A12 1.81620 -0.00023 0.00017 -0.00127 -0.00110 1.81510 A13 1.89753 -0.00006 0.00025 0.00020 0.00044 1.89797 A14 1.88783 -0.00004 -0.00029 0.00003 -0.00026 1.88757 A15 2.02317 0.00028 0.00034 0.00013 0.00047 2.02364 A16 1.86377 0.00006 -0.00003 0.00026 0.00023 1.86401 A17 1.89204 -0.00002 -0.00006 0.00118 0.00113 1.89317 A18 1.89333 -0.00024 -0.00023 -0.00180 -0.00203 1.89130 A19 1.94854 0.00002 0.00007 0.00055 0.00062 1.94916 A20 1.97835 0.00001 -0.00016 -0.00036 -0.00052 1.97783 A21 1.84879 -0.00003 0.00019 -0.00145 -0.00126 1.84753 A22 1.93449 -0.00003 0.00005 -0.00017 -0.00012 1.93437 A23 1.84767 0.00018 0.00014 0.00235 0.00248 1.85016 A24 1.89853 -0.00015 -0.00028 -0.00082 -0.00110 1.89744 A25 1.93209 0.00012 -0.00003 0.00084 0.00080 1.93289 A26 1.91227 -0.00007 -0.00004 -0.00027 -0.00031 1.91196 A27 1.92481 -0.00012 -0.00008 -0.00059 -0.00067 1.92414 A28 1.89555 0.00000 0.00005 0.00013 0.00017 1.89572 A29 1.90352 -0.00001 0.00006 -0.00022 -0.00016 1.90336 A30 1.89497 0.00007 0.00004 0.00012 0.00016 1.89513 A31 1.89487 0.00019 -0.00009 0.00059 0.00050 1.89538 A32 1.76595 0.00000 -0.00021 0.00017 -0.00004 1.76590 A33 1.96055 -0.00090 -0.00018 -0.00295 -0.00313 1.95743 D1 -1.11643 -0.00002 -0.00031 -0.00260 -0.00291 -1.11934 D2 1.00926 0.00000 -0.00032 -0.00284 -0.00316 1.00609 D3 3.07627 -0.00002 0.00016 -0.00360 -0.00344 3.07284 D4 3.07478 -0.00005 -0.00038 -0.00281 -0.00319 3.07159 D5 -1.08271 -0.00003 -0.00039 -0.00305 -0.00344 -1.08616 D6 0.98430 -0.00005 0.00009 -0.00381 -0.00372 0.98059 D7 0.97475 0.00000 -0.00045 -0.00198 -0.00242 0.97233 D8 3.10044 0.00002 -0.00045 -0.00222 -0.00268 3.09777 D9 -1.11573 0.00000 0.00003 -0.00298 -0.00295 -1.11868 D10 -1.17998 -0.00002 -0.00020 -0.00010 -0.00030 -1.18029 D11 3.08557 -0.00004 -0.00014 -0.00053 -0.00067 3.08490 D12 0.95575 0.00010 0.00016 0.00171 0.00187 0.95762 D13 0.95970 -0.00001 -0.00017 -0.00030 -0.00047 0.95923 D14 -1.05793 -0.00003 -0.00010 -0.00074 -0.00084 -1.05877 D15 3.09544 0.00012 0.00020 0.00150 0.00170 3.09714 D16 2.96032 -0.00007 -0.00053 -0.00009 -0.00062 2.95970 D17 0.94269 -0.00009 -0.00047 -0.00052 -0.00099 0.94170 D18 -1.18713 0.00006 -0.00016 0.00172 0.00155 -1.18557 D19 1.08001 -0.00022 0.00036 -0.00605 -0.00569 1.07432 D20 -1.02588 -0.00009 0.00068 -0.00626 -0.00559 -1.03146 D21 -3.02684 0.00014 0.00092 -0.00546 -0.00454 -3.03138 D22 0.52550 -0.00001 -0.00195 -0.00468 -0.00663 0.51887 D23 2.72508 -0.00002 -0.00195 -0.00476 -0.00671 2.71838 D24 -1.47771 -0.00022 -0.00225 -0.00691 -0.00917 -1.48688 D25 2.66414 0.00009 -0.00143 -0.00340 -0.00483 2.65931 D26 -1.41947 0.00008 -0.00143 -0.00347 -0.00490 -1.42437 D27 0.66092 -0.00012 -0.00173 -0.00563 -0.00736 0.65356 D28 -1.60139 0.00002 -0.00162 -0.00342 -0.00503 -1.60642 D29 0.59819 0.00001 -0.00162 -0.00349 -0.00510 0.59308 D30 2.67858 -0.00018 -0.00192 -0.00565 -0.00757 2.67101 D31 0.92183 -0.00004 0.00005 -0.00119 -0.00114 0.92069 D32 -1.16829 -0.00007 0.00004 -0.00170 -0.00166 -1.16995 D33 3.03002 -0.00004 0.00006 -0.00131 -0.00125 3.02877 D34 3.12886 -0.00002 0.00006 -0.00087 -0.00081 3.12805 D35 1.03874 -0.00005 0.00005 -0.00138 -0.00134 1.03740 D36 -1.04614 -0.00002 0.00007 -0.00099 -0.00093 -1.04706 D37 -1.12978 0.00009 0.00009 0.00138 0.00148 -1.12830 D38 3.06329 0.00006 0.00008 0.00088 0.00095 3.06424 D39 0.97841 0.00009 0.00010 0.00126 0.00136 0.97977 D40 2.85346 0.00007 0.00067 0.00083 0.00149 2.85495 D41 0.78219 -0.00003 0.00043 -0.00023 0.00020 0.78239 D42 -1.29751 -0.00001 0.00044 -0.00089 -0.00045 -1.29797 D43 1.90290 -0.00004 0.00500 -0.02186 -0.01686 1.88604 Item Value Threshold Converged? Maximum Force 0.001112 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.017930 0.001800 NO RMS Displacement 0.005676 0.001200 NO Predicted change in Energy=-9.352818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.754747 2.006806 1.263191 2 6 0 1.202334 1.513645 0.400572 3 1 0 0.593747 1.737397 -0.474397 4 1 0 2.197512 1.922223 0.242451 5 6 0 1.283254 0.017866 0.641760 6 1 0 1.957485 -0.180989 1.482122 7 6 0 -0.050537 -0.660392 0.937030 8 1 0 -0.414286 -0.312367 1.906002 9 1 0 0.127289 -1.731939 1.033477 10 6 0 -1.148260 -0.447656 -0.094628 11 1 0 -0.739114 -0.305893 -1.094104 12 6 0 -2.193873 -1.541906 -0.091299 13 1 0 -2.592819 -1.692075 0.912735 14 1 0 -1.745873 -2.475226 -0.430742 15 1 0 -3.010342 -1.284621 -0.763205 16 8 0 1.781097 -0.681264 -0.499738 17 8 0 3.099678 -0.222034 -0.773652 18 1 0 3.622473 -0.982643 -0.501310 19 8 0 -1.791875 0.818146 0.261376 20 8 0 -2.509033 1.293253 -0.711143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089795 0.000000 3 H 1.765705 1.089043 0.000000 4 H 1.769360 1.087343 1.766379 0.000000 5 C 2.149739 1.517259 2.162872 2.149858 0.000000 6 H 2.506184 2.147507 3.060711 2.453140 1.095600 7 C 2.805140 2.565914 2.855981 3.493718 1.525195 8 H 2.675520 2.866025 3.299085 3.818675 2.142196 9 H 3.797984 3.477084 3.811504 4.273692 2.133428 10 C 3.389615 3.101165 2.820155 4.113896 2.582874 11 H 3.624505 3.051885 2.517060 3.921053 2.684775 12 C 4.808571 4.594840 4.321044 5.603199 3.880809 13 H 5.001073 4.994211 4.882583 6.038187 4.245146 14 H 5.404731 5.029325 4.818913 5.944832 4.067109 15 H 5.395893 5.189539 4.712267 6.198139 4.701634 16 O 3.374468 2.441957 2.694507 2.739050 1.428163 17 O 3.822977 2.826888 3.195092 2.538544 2.315240 18 H 4.502679 3.591924 4.070937 3.319931 2.789188 19 O 2.983593 3.077074 2.660372 4.139391 3.200244 20 O 3.880645 3.880558 3.143335 4.843192 4.223553 6 7 8 9 10 6 H 0.000000 7 C 2.135206 0.000000 8 H 2.412930 1.091943 0.000000 9 H 2.440563 1.090476 1.752081 0.000000 10 C 3.493266 1.521372 2.135308 2.132846 0.000000 11 H 3.731513 2.173779 3.017647 2.703861 1.089243 12 C 4.643439 2.535432 2.944131 2.586315 1.513506 13 H 4.828338 2.743748 2.763363 2.723078 2.156411 14 H 4.757881 2.835240 3.451298 2.491014 2.140363 15 H 5.562265 3.470000 3.848304 3.643197 2.148221 16 O 2.051623 2.328008 3.277709 2.487920 2.966449 17 O 2.528795 3.611433 4.420027 3.792179 4.307778 18 H 2.710873 3.957736 4.747614 3.890157 4.817831 19 O 4.067701 2.382193 2.424996 3.283636 1.463979 20 O 5.189758 3.546464 3.716912 4.375578 2.294027 11 12 13 14 15 11 H 0.000000 12 C 2.156309 0.000000 13 H 3.063515 1.090777 0.000000 14 H 2.481858 1.089501 1.770756 0.000000 15 H 2.495171 1.088243 1.774576 1.768319 0.000000 16 O 2.616417 4.087531 4.706162 3.957597 4.836459 17 O 3.853057 5.498122 6.116326 5.354794 6.201737 18 H 4.453407 5.857539 6.413476 5.572425 6.644848 19 O 2.051609 2.419882 2.714220 3.365627 2.637434 20 O 2.415894 2.919189 3.399439 3.855188 2.626682 16 17 18 19 20 16 O 0.000000 17 O 1.422876 0.000000 18 H 1.865877 0.962294 0.000000 19 O 3.948880 5.106912 5.756709 0.000000 20 O 4.727433 5.810133 6.543630 1.298398 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.710822 2.030998 1.250360 2 6 0 1.176648 1.537782 0.397485 3 1 0 0.576771 1.746629 -0.487132 4 1 0 2.168119 1.958970 0.249495 5 6 0 1.274959 0.045082 0.650975 6 1 0 1.940586 -0.138214 1.501670 7 6 0 -0.053176 -0.649450 0.933641 8 1 0 -0.434597 -0.299406 1.895061 9 1 0 0.138106 -1.717687 1.040498 10 6 0 -1.139853 -0.459562 -0.114045 11 1 0 -0.719391 -0.319472 -1.109050 12 6 0 -2.170228 -1.568175 -0.116336 13 1 0 -2.580438 -1.716494 0.883426 14 1 0 -1.704906 -2.497650 -0.442778 15 1 0 -2.981121 -1.327196 -0.800919 16 8 0 1.797595 -0.655429 -0.478531 17 8 0 3.113258 -0.179953 -0.738396 18 1 0 3.642809 -0.931206 -0.453433 19 8 0 -1.805560 0.799759 0.223862 20 8 0 -2.516150 1.257706 -0.761624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7179290 0.8973882 0.7834793 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 497.2399782853 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 = 497.2280137713 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001685 -0.000159 -0.000148 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864246970 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001071 -0.000056950 -0.000021702 2 6 0.000003368 -0.000000856 0.000064987 3 1 -0.000005442 -0.000036219 0.000006536 4 1 -0.000051478 -0.000038496 -0.000004344 5 6 -0.000216626 0.000194236 -0.000010593 6 1 -0.000001868 -0.000029297 -0.000005766 7 6 0.000019502 -0.000118099 0.000065861 8 1 -0.000006187 -0.000014703 -0.000064226 9 1 0.000055173 0.000018149 0.000024855 10 6 0.000037198 0.000012947 0.000044127 11 1 -0.000048681 0.000007301 0.000104033 12 6 0.000010796 -0.000031267 0.000021411 13 1 0.000026366 0.000022525 -0.000042670 14 1 0.000002940 0.000023558 -0.000000696 15 1 0.000030357 0.000016373 0.000011567 16 8 0.000059224 0.000041235 0.000049856 17 8 0.000036180 -0.000143744 -0.000061097 18 1 0.000095779 0.000037870 -0.000052013 19 8 0.000284608 -0.000170852 0.000243697 20 8 -0.000330138 0.000266288 -0.000373824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373824 RMS 0.000106874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559372 RMS 0.000089289 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.27D-06 DEPred=-9.35D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 8.3140D-01 9.0675D-02 Trust test= 8.84D-01 RLast= 3.02D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00274 0.00401 0.00449 0.00460 0.00518 Eigenvalues --- 0.00608 0.01075 0.03393 0.03948 0.04050 Eigenvalues --- 0.04752 0.04986 0.05489 0.05631 0.05666 Eigenvalues --- 0.05722 0.05809 0.07750 0.07779 0.08909 Eigenvalues --- 0.12601 0.14929 0.15988 0.16000 0.16000 Eigenvalues --- 0.16014 0.16053 0.16097 0.16808 0.17303 Eigenvalues --- 0.19296 0.20288 0.22173 0.25199 0.27054 Eigenvalues --- 0.29551 0.29837 0.31013 0.31954 0.33608 Eigenvalues --- 0.33993 0.34060 0.34097 0.34130 0.34222 Eigenvalues --- 0.34349 0.34420 0.34600 0.35063 0.36148 Eigenvalues --- 0.37449 0.39971 0.50219 0.58335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.27405391D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87890 0.12548 -0.00438 Iteration 1 RMS(Cart)= 0.00197229 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00004 -0.00007 0.00003 -0.00003 2.05938 R2 2.05799 -0.00001 -0.00007 0.00012 0.00005 2.05804 R3 2.05478 -0.00006 -0.00008 0.00002 -0.00006 2.05472 R4 2.86720 -0.00014 -0.00010 -0.00020 -0.00030 2.86690 R5 2.07038 0.00000 -0.00011 0.00023 0.00012 2.07051 R6 2.88220 -0.00008 -0.00012 -0.00002 -0.00014 2.88206 R7 2.69884 0.00015 -0.00010 0.00052 0.00042 2.69926 R8 2.06347 -0.00006 -0.00009 0.00003 -0.00006 2.06342 R9 2.06070 -0.00001 -0.00007 0.00013 0.00006 2.06076 R10 2.87498 0.00001 0.00002 -0.00006 -0.00004 2.87493 R11 2.05837 -0.00011 -0.00008 -0.00011 -0.00019 2.05818 R12 2.86011 -0.00007 -0.00005 -0.00012 -0.00017 2.85994 R13 2.76652 0.00007 0.00001 0.00013 0.00014 2.76666 R14 2.06127 -0.00005 -0.00008 0.00004 -0.00004 2.06123 R15 2.05886 -0.00002 -0.00008 0.00011 0.00004 2.05889 R16 2.05648 -0.00003 -0.00007 0.00009 0.00002 2.05650 R17 2.68885 0.00011 0.00004 0.00013 0.00017 2.68902 R18 1.81847 0.00001 -0.00022 0.00048 0.00026 1.81874 R19 2.45362 0.00056 -0.00020 0.00120 0.00100 2.45462 A1 1.88963 0.00003 -0.00002 0.00012 0.00011 1.88974 A2 1.89754 0.00004 -0.00006 0.00042 0.00037 1.89791 A3 1.92005 -0.00005 -0.00002 -0.00023 -0.00025 1.91980 A4 1.89381 0.00002 0.00005 0.00004 0.00009 1.89390 A5 1.93914 -0.00004 0.00000 -0.00028 -0.00029 1.93885 A6 1.92276 0.00000 0.00005 -0.00006 -0.00001 1.92275 A7 1.91101 0.00004 0.00006 0.00018 0.00024 1.91125 A8 2.00704 -0.00012 -0.00020 -0.00017 -0.00037 2.00668 A9 1.95426 0.00008 -0.00002 0.00045 0.00042 1.95469 A10 1.88490 0.00003 0.00009 -0.00015 -0.00006 1.88484 A11 1.88567 -0.00004 -0.00005 -0.00002 -0.00007 1.88560 A12 1.81510 0.00001 0.00012 -0.00031 -0.00019 1.81491 A13 1.89797 0.00007 -0.00007 0.00013 0.00006 1.89804 A14 1.88757 0.00002 0.00005 0.00008 0.00013 1.88769 A15 2.02364 -0.00019 -0.00008 -0.00069 -0.00077 2.02287 A16 1.86401 -0.00003 -0.00003 0.00023 0.00021 1.86421 A17 1.89317 0.00002 -0.00013 -0.00001 -0.00014 1.89303 A18 1.89130 0.00012 0.00026 0.00033 0.00059 1.89189 A19 1.94916 -0.00001 -0.00008 -0.00001 -0.00008 1.94907 A20 1.97783 -0.00002 0.00007 -0.00008 -0.00001 1.97782 A21 1.84753 0.00005 0.00014 0.00009 0.00023 1.84776 A22 1.93437 0.00001 0.00001 -0.00011 -0.00009 1.93428 A23 1.85016 -0.00004 -0.00031 0.00014 -0.00017 1.84999 A24 1.89744 0.00002 0.00015 -0.00002 0.00013 1.89757 A25 1.93289 -0.00002 -0.00010 0.00013 0.00003 1.93293 A26 1.91196 -0.00001 0.00004 -0.00012 -0.00008 1.91188 A27 1.92414 -0.00003 0.00009 -0.00040 -0.00031 1.92383 A28 1.89572 0.00002 -0.00002 0.00020 0.00018 1.89590 A29 1.90336 0.00002 0.00002 0.00005 0.00006 1.90342 A30 1.89513 0.00002 -0.00002 0.00014 0.00012 1.89525 A31 1.89538 0.00039 -0.00006 0.00139 0.00133 1.89671 A32 1.76590 0.00020 0.00002 0.00099 0.00101 1.76691 A33 1.95743 0.00020 0.00039 -0.00023 0.00016 1.95758 D1 -1.11934 0.00000 0.00037 -0.00053 -0.00016 -1.11951 D2 1.00609 -0.00001 0.00040 -0.00072 -0.00031 1.00578 D3 3.07284 -0.00002 0.00041 -0.00092 -0.00051 3.07233 D4 3.07159 0.00002 0.00041 -0.00036 0.00005 3.07164 D5 -1.08616 0.00001 0.00044 -0.00054 -0.00010 -1.08626 D6 0.98059 0.00000 0.00044 -0.00074 -0.00030 0.98029 D7 0.97233 0.00002 0.00032 -0.00019 0.00013 0.97246 D8 3.09777 0.00000 0.00035 -0.00037 -0.00002 3.09775 D9 -1.11868 0.00000 0.00036 -0.00057 -0.00022 -1.11889 D10 -1.18029 0.00003 0.00005 -0.00140 -0.00135 -1.18164 D11 3.08490 0.00002 0.00009 -0.00178 -0.00169 3.08320 D12 0.95762 -0.00002 -0.00024 -0.00180 -0.00203 0.95559 D13 0.95923 0.00002 0.00007 -0.00140 -0.00133 0.95790 D14 -1.05877 0.00001 0.00011 -0.00178 -0.00168 -1.06045 D15 3.09714 -0.00003 -0.00022 -0.00180 -0.00202 3.09512 D16 2.95970 0.00000 0.00011 -0.00163 -0.00152 2.95818 D17 0.94170 -0.00002 0.00015 -0.00202 -0.00187 0.93983 D18 -1.18557 -0.00006 -0.00018 -0.00203 -0.00221 -1.18778 D19 1.07432 0.00005 0.00067 -0.00179 -0.00112 1.07320 D20 -1.03146 -0.00002 0.00064 -0.00227 -0.00163 -1.03309 D21 -3.03138 -0.00005 0.00050 -0.00194 -0.00145 -3.03283 D22 0.51887 0.00001 0.00091 0.00094 0.00185 0.52072 D23 2.71838 0.00000 0.00092 0.00072 0.00165 2.72002 D24 -1.48688 0.00004 0.00124 0.00072 0.00196 -1.48492 D25 2.65931 -0.00002 0.00067 0.00061 0.00128 2.66058 D26 -1.42437 -0.00003 0.00067 0.00040 0.00107 -1.42330 D27 0.65356 0.00001 0.00099 0.00039 0.00138 0.65494 D28 -1.60642 0.00002 0.00070 0.00106 0.00176 -1.60467 D29 0.59308 0.00001 0.00071 0.00084 0.00155 0.59464 D30 2.67101 0.00005 0.00103 0.00084 0.00186 2.67288 D31 0.92069 0.00003 0.00013 -0.00005 0.00009 0.92078 D32 -1.16995 0.00002 0.00020 -0.00031 -0.00011 -1.17006 D33 3.02877 0.00002 0.00015 -0.00017 -0.00002 3.02875 D34 3.12805 0.00001 0.00009 -0.00021 -0.00011 3.12794 D35 1.03740 0.00000 0.00016 -0.00046 -0.00030 1.03710 D36 -1.04706 0.00000 0.00011 -0.00032 -0.00021 -1.04728 D37 -1.12830 -0.00003 -0.00018 -0.00010 -0.00029 -1.12859 D38 3.06424 -0.00003 -0.00012 -0.00036 -0.00048 3.06376 D39 0.97977 -0.00003 -0.00017 -0.00022 -0.00039 0.97938 D40 2.85495 0.00000 -0.00022 0.00034 0.00013 2.85508 D41 0.78239 0.00000 -0.00005 0.00024 0.00019 0.78258 D42 -1.29797 0.00000 0.00003 0.00029 0.00032 -1.29764 D43 1.88604 0.00005 0.00176 0.00422 0.00598 1.89201 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.008777 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-1.318808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.751210 2.006131 1.262330 2 6 0 1.200342 1.513174 0.400421 3 1 0 0.592057 1.735112 -0.475254 4 1 0 2.195051 1.922944 0.242665 5 6 0 1.283098 0.017852 0.642821 6 1 0 1.956915 -0.179696 1.483909 7 6 0 -0.050172 -0.661438 0.937679 8 1 0 -0.414337 -0.314055 1.906691 9 1 0 0.128229 -1.732981 1.033460 10 6 0 -1.147463 -0.447726 -0.094204 11 1 0 -0.737934 -0.306572 -1.093500 12 6 0 -2.193999 -1.540968 -0.091078 13 1 0 -2.593371 -1.690724 0.912825 14 1 0 -1.746712 -2.474649 -0.430530 15 1 0 -3.009952 -1.282659 -0.763232 16 8 0 1.782426 -0.682172 -0.497761 17 8 0 3.100244 -0.221824 -0.773938 18 1 0 3.624794 -0.982949 -0.505955 19 8 0 -1.789974 0.818910 0.261143 20 8 0 -2.506851 1.294620 -0.711996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089776 0.000000 3 H 1.765780 1.089070 0.000000 4 H 1.769552 1.087311 1.766432 0.000000 5 C 2.149407 1.517101 2.162548 2.149688 0.000000 6 H 2.506125 2.147593 3.060661 2.453261 1.095666 7 C 2.804201 2.565418 2.855222 3.493294 1.525119 8 H 2.675251 2.866147 3.299329 3.818646 2.142152 9 H 3.797558 3.476735 3.810384 4.273511 2.133480 10 C 3.386231 3.098704 2.817074 4.111685 2.582169 11 H 3.621613 3.049621 2.513877 3.918990 2.684145 12 C 4.804986 4.592484 4.317685 5.601235 3.880559 13 H 4.997511 4.991971 4.879556 6.036282 4.244897 14 H 5.402109 5.027756 4.816008 5.943863 4.067480 15 H 5.391232 5.186265 4.707902 6.195142 4.700915 16 O 3.374656 2.442355 2.694578 2.739547 1.428387 17 O 3.824675 2.828245 3.195281 2.540253 2.316607 18 H 4.507651 3.595847 4.072627 3.323974 2.793712 19 O 2.978169 3.073010 2.656272 4.135174 3.198617 20 O 3.875458 3.876663 3.138998 4.838807 4.222486 6 7 8 9 10 6 H 0.000000 7 C 2.135145 0.000000 8 H 2.412392 1.091913 0.000000 9 H 2.441248 1.090507 1.752216 0.000000 10 C 3.492770 1.521349 2.135163 2.133283 0.000000 11 H 3.731132 2.173623 3.017600 2.703486 1.089142 12 C 4.643678 2.535332 2.943398 2.587315 1.513416 13 H 4.828504 2.743703 2.762458 2.724600 2.156340 14 H 4.759069 2.835132 3.450505 2.491735 2.140241 15 H 5.562009 3.469771 3.847583 3.644046 2.147924 16 O 2.051815 2.327947 3.277601 2.487007 2.966829 17 O 2.531175 3.612204 4.421149 3.792513 4.307678 18 H 2.717828 3.961417 4.752142 3.893367 4.819796 19 O 4.065901 2.382445 2.425657 3.284528 1.464055 20 O 5.188528 3.547234 3.718060 4.376829 2.294640 11 12 13 14 15 11 H 0.000000 12 C 2.156087 0.000000 13 H 3.063309 1.090755 0.000000 14 H 2.481475 1.089519 1.770867 0.000000 15 H 2.494773 1.088252 1.774606 1.768419 0.000000 16 O 2.616906 4.088384 4.706860 3.958827 4.837143 17 O 3.852391 5.498678 6.117196 5.355944 6.201612 18 H 4.453772 5.860193 6.417122 5.575297 6.646493 19 O 2.051477 2.419984 2.714479 3.365681 2.637097 20 O 2.416285 2.919586 3.399973 3.855441 2.626425 16 17 18 19 20 16 O 0.000000 17 O 1.422968 0.000000 18 H 1.866776 0.962433 0.000000 19 O 3.948573 5.105758 5.758025 0.000000 20 O 4.727738 5.808869 6.544222 1.298928 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.705969 2.029391 1.250982 2 6 0 1.173535 1.537325 0.398418 3 1 0 0.573916 1.744867 -0.486714 4 1 0 2.164344 1.960236 0.251145 5 6 0 1.274273 0.044941 0.651867 6 1 0 1.939527 -0.137501 1.503122 7 6 0 -0.053037 -0.651407 0.933531 8 1 0 -0.435016 -0.302988 1.895285 9 1 0 0.139269 -1.719647 1.038818 10 6 0 -1.139364 -0.460090 -0.114226 11 1 0 -0.718562 -0.319579 -1.108918 12 6 0 -2.170216 -1.568132 -0.117694 13 1 0 -2.580802 -1.717069 0.881798 14 1 0 -1.705217 -2.497507 -0.444942 15 1 0 -2.980700 -1.325872 -0.802325 16 8 0 1.798691 -0.655255 -0.477293 17 8 0 3.113412 -0.177923 -0.739022 18 1 0 3.645090 -0.929721 -0.459029 19 8 0 -1.804491 0.799512 0.224105 20 8 0 -2.514982 1.258612 -0.761615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7170215 0.8976808 0.7837051 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 497.2465015921 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 = 497.2345352235 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 0.000095 -0.000123 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864247963 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014202 -0.000027629 -0.000029426 2 6 0.000034877 -0.000007675 -0.000018475 3 1 0.000034906 0.000002189 0.000028851 4 1 -0.000032301 -0.000011091 0.000003362 5 6 0.000073581 0.000068724 0.000048630 6 1 -0.000003633 0.000001897 -0.000050970 7 6 0.000001873 -0.000039427 -0.000009652 8 1 0.000007813 -0.000015934 -0.000035457 9 1 0.000007415 0.000042989 0.000001348 10 6 -0.000029807 -0.000006544 0.000029500 11 1 -0.000013059 0.000003536 0.000043215 12 6 -0.000019740 -0.000019767 -0.000009626 13 1 0.000020049 0.000009730 -0.000035544 14 1 -0.000015238 0.000029356 0.000009698 15 1 0.000019600 -0.000015489 0.000017478 16 8 0.000005999 -0.000061893 0.000004741 17 8 0.000036562 -0.000036020 0.000061748 18 1 -0.000126986 0.000095927 -0.000016606 19 8 0.000002734 -0.000040033 -0.000033633 20 8 -0.000018849 0.000027154 -0.000009184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126986 RMS 0.000035446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177108 RMS 0.000035763 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.93D-07 DEPred=-1.32D-06 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 8.3140D-01 3.0183D-02 Trust test= 7.53D-01 RLast= 1.01D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.00397 0.00453 0.00462 0.00523 Eigenvalues --- 0.00608 0.01001 0.03406 0.03936 0.04071 Eigenvalues --- 0.04749 0.05120 0.05478 0.05636 0.05668 Eigenvalues --- 0.05724 0.05812 0.07760 0.07778 0.08892 Eigenvalues --- 0.12627 0.15742 0.15896 0.16000 0.16007 Eigenvalues --- 0.16023 0.16054 0.16202 0.16670 0.17293 Eigenvalues --- 0.19295 0.20117 0.24721 0.25488 0.27282 Eigenvalues --- 0.29636 0.29863 0.31359 0.33019 0.33673 Eigenvalues --- 0.33995 0.34083 0.34099 0.34124 0.34237 Eigenvalues --- 0.34343 0.34430 0.34898 0.35097 0.35687 Eigenvalues --- 0.37609 0.42495 0.51199 0.54846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.08036357D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79311 0.18650 0.01420 0.00619 Iteration 1 RMS(Cart)= 0.00068341 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05938 -0.00004 -0.00001 -0.00009 -0.00010 2.05928 R2 2.05804 -0.00004 -0.00004 -0.00005 -0.00009 2.05796 R3 2.05472 -0.00003 -0.00001 -0.00008 -0.00009 2.05463 R4 2.86690 -0.00005 0.00003 -0.00018 -0.00016 2.86675 R5 2.07051 -0.00004 -0.00006 -0.00002 -0.00008 2.07042 R6 2.88206 0.00004 0.00002 0.00005 0.00007 2.88213 R7 2.69926 -0.00007 -0.00010 0.00002 -0.00008 2.69918 R8 2.06342 -0.00004 -0.00001 -0.00009 -0.00010 2.06331 R9 2.06076 -0.00004 -0.00003 -0.00005 -0.00009 2.06067 R10 2.87493 0.00003 0.00000 0.00010 0.00009 2.87503 R11 2.05818 -0.00004 0.00001 -0.00014 -0.00013 2.05805 R12 2.85994 -0.00001 0.00000 -0.00003 -0.00003 2.85992 R13 2.76666 -0.00001 -0.00002 0.00002 0.00000 2.76666 R14 2.06123 -0.00004 -0.00001 -0.00009 -0.00010 2.06113 R15 2.05889 -0.00003 -0.00003 -0.00005 -0.00008 2.05882 R16 2.05650 -0.00003 -0.00002 -0.00004 -0.00006 2.05643 R17 2.68902 -0.00007 0.00000 -0.00013 -0.00013 2.68889 R18 1.81874 -0.00015 -0.00011 -0.00009 -0.00020 1.81854 R19 2.45462 0.00003 -0.00024 0.00040 0.00016 2.45478 A1 1.88974 0.00000 -0.00002 0.00006 0.00004 1.88978 A2 1.89791 0.00001 -0.00009 0.00014 0.00005 1.89796 A3 1.91980 -0.00002 0.00004 -0.00016 -0.00012 1.91969 A4 1.89390 -0.00001 0.00000 -0.00004 -0.00004 1.89385 A5 1.93885 0.00002 0.00006 0.00000 0.00007 1.93892 A6 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A7 1.91125 -0.00002 -0.00005 0.00003 -0.00002 1.91123 A8 2.00668 0.00007 0.00008 0.00020 0.00027 2.00695 A9 1.95469 -0.00002 -0.00009 0.00004 -0.00005 1.95464 A10 1.88484 -0.00001 0.00001 0.00012 0.00013 1.88497 A11 1.88560 0.00001 -0.00002 -0.00017 -0.00019 1.88541 A12 1.81491 -0.00004 0.00008 -0.00025 -0.00017 1.81474 A13 1.89804 -0.00001 0.00000 0.00005 0.00005 1.89809 A14 1.88769 -0.00004 -0.00004 -0.00016 -0.00021 1.88749 A15 2.02287 0.00007 0.00018 -0.00001 0.00017 2.02304 A16 1.86421 0.00001 -0.00005 0.00001 -0.00004 1.86417 A17 1.89303 -0.00003 0.00000 -0.00005 -0.00005 1.89298 A18 1.89189 -0.00001 -0.00010 0.00016 0.00006 1.89195 A19 1.94907 -0.00001 0.00001 -0.00013 -0.00012 1.94895 A20 1.97782 0.00000 0.00000 0.00007 0.00007 1.97789 A21 1.84776 0.00002 -0.00001 0.00023 0.00022 1.84798 A22 1.93428 0.00000 0.00003 -0.00008 -0.00006 1.93422 A23 1.84999 -0.00001 -0.00001 -0.00015 -0.00016 1.84983 A24 1.89757 -0.00001 -0.00003 0.00008 0.00006 1.89762 A25 1.93293 -0.00001 -0.00003 -0.00004 -0.00007 1.93286 A26 1.91188 0.00000 0.00002 -0.00002 0.00000 1.91188 A27 1.92383 0.00001 0.00007 -0.00003 0.00005 1.92387 A28 1.89590 0.00000 -0.00004 0.00006 0.00002 1.89592 A29 1.90342 0.00000 -0.00001 0.00002 0.00002 1.90344 A30 1.89525 -0.00001 -0.00003 0.00001 -0.00001 1.89524 A31 1.89671 -0.00018 -0.00029 -0.00009 -0.00038 1.89633 A32 1.76691 -0.00010 -0.00023 -0.00012 -0.00035 1.76657 A33 1.95758 0.00005 0.00002 0.00023 0.00025 1.95783 D1 -1.11951 -0.00002 0.00007 -0.00070 -0.00063 -1.12014 D2 1.00578 0.00001 0.00010 -0.00039 -0.00028 1.00550 D3 3.07233 0.00000 0.00019 -0.00054 -0.00035 3.07198 D4 3.07164 -0.00002 0.00002 -0.00068 -0.00065 3.07099 D5 -1.08626 0.00001 0.00006 -0.00036 -0.00030 -1.08656 D6 0.98029 0.00000 0.00014 -0.00051 -0.00037 0.97992 D7 0.97246 -0.00002 -0.00001 -0.00063 -0.00064 0.97182 D8 3.09775 0.00001 0.00002 -0.00032 -0.00030 3.09745 D9 -1.11889 0.00000 0.00011 -0.00047 -0.00036 -1.11925 D10 -1.18164 -0.00001 0.00027 -0.00018 0.00008 -1.18155 D11 3.08320 0.00000 0.00035 -0.00013 0.00022 3.08342 D12 0.95559 0.00000 0.00040 -0.00021 0.00018 0.95577 D13 0.95790 0.00000 0.00027 0.00007 0.00035 0.95825 D14 -1.06045 0.00002 0.00036 0.00012 0.00048 -1.05997 D15 3.09512 0.00001 0.00040 0.00005 0.00045 3.09557 D16 2.95818 -0.00001 0.00029 -0.00018 0.00010 2.95828 D17 0.93983 0.00000 0.00037 -0.00013 0.00024 0.94007 D18 -1.18778 0.00000 0.00041 -0.00021 0.00020 -1.18758 D19 1.07320 -0.00004 0.00038 -0.00160 -0.00122 1.07198 D20 -1.03309 -0.00001 0.00051 -0.00155 -0.00104 -1.03413 D21 -3.03283 0.00001 0.00047 -0.00149 -0.00103 -3.03386 D22 0.52072 -0.00001 -0.00040 -0.00013 -0.00054 0.52018 D23 2.72002 -0.00001 -0.00036 -0.00030 -0.00066 2.71936 D24 -1.48492 -0.00001 -0.00040 -0.00001 -0.00041 -1.48533 D25 2.66058 0.00001 -0.00028 -0.00010 -0.00038 2.66020 D26 -1.42330 0.00000 -0.00024 -0.00027 -0.00051 -1.42381 D27 0.65494 0.00001 -0.00028 0.00002 -0.00026 0.65468 D28 -1.60467 0.00000 -0.00039 -0.00003 -0.00043 -1.60509 D29 0.59464 0.00000 -0.00035 -0.00020 -0.00055 0.59409 D30 2.67288 0.00000 -0.00039 0.00009 -0.00030 2.67258 D31 0.92078 0.00001 0.00001 0.00012 0.00013 0.92091 D32 -1.17006 0.00001 0.00006 0.00009 0.00015 -1.16991 D33 3.02875 0.00001 0.00003 0.00010 0.00014 3.02889 D34 3.12794 0.00000 0.00004 -0.00008 -0.00003 3.12791 D35 1.03710 0.00000 0.00009 -0.00011 -0.00001 1.03709 D36 -1.04728 0.00000 0.00007 -0.00009 -0.00002 -1.04730 D37 -1.12859 -0.00001 0.00004 -0.00026 -0.00022 -1.12881 D38 3.06376 -0.00001 0.00009 -0.00029 -0.00020 3.06356 D39 0.97938 -0.00001 0.00006 -0.00028 -0.00022 0.97917 D40 2.85508 -0.00001 0.00000 -0.00030 -0.00031 2.85477 D41 0.78258 0.00000 -0.00001 -0.00018 -0.00019 0.78239 D42 -1.29764 0.00000 -0.00002 -0.00005 -0.00007 -1.29771 D43 1.89201 -0.00002 -0.00049 -0.00155 -0.00204 1.88997 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002846 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-2.164736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.751995 2.006056 1.262097 2 6 0 1.201107 1.512978 0.400315 3 1 0 0.593199 1.735206 -0.475490 4 1 0 2.196003 1.922267 0.242803 5 6 0 1.283111 0.017714 0.642810 6 1 0 1.957106 -0.180105 1.483634 7 6 0 -0.050332 -0.661266 0.937799 8 1 0 -0.414414 -0.313744 1.906730 9 1 0 0.128073 -1.732743 1.033784 10 6 0 -1.147763 -0.447673 -0.094032 11 1 0 -0.738220 -0.306306 -1.093218 12 6 0 -2.193979 -1.541206 -0.091192 13 1 0 -2.593338 -1.691187 0.912623 14 1 0 -1.746402 -2.474668 -0.430730 15 1 0 -3.009936 -1.283068 -0.763351 16 8 0 1.781965 -0.682574 -0.497764 17 8 0 3.099279 -0.221409 -0.774635 18 1 0 3.624263 -0.981443 -0.504796 19 8 0 -1.790653 0.818810 0.261166 20 8 0 -2.507462 1.294688 -0.712054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.765725 1.089024 0.000000 4 H 1.769503 1.087265 1.766329 0.000000 5 C 2.149211 1.517018 2.162487 2.149582 0.000000 6 H 2.506127 2.147473 3.060527 2.452896 1.095622 7 C 2.804194 2.565604 2.855625 3.493377 1.525156 8 H 2.675357 2.866376 3.299765 3.818727 2.142183 9 H 3.797370 3.476692 3.810632 4.273299 2.133324 10 C 3.386585 3.099311 2.818052 4.112280 2.582377 11 H 3.621501 3.049825 2.514366 3.919332 2.684132 12 C 4.805540 4.593063 4.318670 5.601708 3.880611 13 H 4.998299 4.992689 4.880680 6.036845 4.244997 14 H 5.402272 5.027899 4.816511 5.943841 4.067235 15 H 5.391929 5.186991 4.709078 6.195831 4.701018 16 O 3.374416 2.442211 2.694313 2.739538 1.428345 17 O 3.823561 2.826952 3.193472 2.538983 2.316203 18 H 4.505218 3.593473 4.070429 3.321200 2.792187 19 O 2.979341 3.074388 2.658043 4.136590 3.199286 20 O 3.876516 3.877950 3.140718 4.840267 4.223122 6 7 8 9 10 6 H 0.000000 7 C 2.135242 0.000000 8 H 2.412671 1.091858 0.000000 9 H 2.440986 1.090461 1.752108 0.000000 10 C 3.492970 1.521398 2.135132 2.133339 0.000000 11 H 3.731070 2.173526 3.017382 2.703577 1.089074 12 C 4.643725 2.535417 2.943672 2.587312 1.513403 13 H 4.828661 2.743766 2.762844 2.724424 2.156239 14 H 4.758759 2.835128 3.450725 2.491769 2.140197 15 H 5.562102 3.469842 3.847812 3.644037 2.147919 16 O 2.051606 2.327790 3.277455 2.486736 2.966730 17 O 2.531016 3.611918 4.420891 3.792436 4.307178 18 H 2.715770 3.960586 4.751020 3.892946 4.819323 19 O 4.066689 2.382682 2.425819 3.284642 1.464054 20 O 5.189260 3.547570 3.718324 4.377137 2.294897 11 12 13 14 15 11 H 0.000000 12 C 2.155984 0.000000 13 H 3.063129 1.090701 0.000000 14 H 2.481354 1.089479 1.770803 0.000000 15 H 2.494708 1.088218 1.774544 1.768351 0.000000 16 O 2.616769 4.087869 4.706354 3.957963 4.836677 17 O 3.851636 5.497957 6.116614 5.355004 6.200786 18 H 4.453461 5.859722 6.416493 5.574877 6.646083 19 O 2.051306 2.420021 2.714551 3.365662 2.637077 20 O 2.416336 2.919937 3.400353 3.855697 2.626773 16 17 18 19 20 16 O 0.000000 17 O 1.422901 0.000000 18 H 1.866396 0.962328 0.000000 19 O 3.948890 5.105524 5.757511 0.000000 20 O 4.728072 5.808442 6.543835 1.299011 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.707171 2.029193 1.250993 2 6 0 1.174676 1.537033 0.398517 3 1 0 0.575450 1.744993 -0.486726 4 1 0 2.165712 1.959392 0.251529 5 6 0 1.274527 0.044668 0.651931 6 1 0 1.939950 -0.138171 1.502912 7 6 0 -0.053023 -0.651276 0.933665 8 1 0 -0.434891 -0.302762 1.895366 9 1 0 0.139188 -1.719475 1.039072 10 6 0 -1.139472 -0.459901 -0.114027 11 1 0 -0.718648 -0.319134 -1.108599 12 6 0 -2.170093 -1.568139 -0.117864 13 1 0 -2.580676 -1.717345 0.881529 14 1 0 -1.704888 -2.497307 -0.445270 15 1 0 -2.980556 -1.325925 -0.802481 16 8 0 1.798414 -0.655756 -0.477280 17 8 0 3.112670 -0.177712 -0.739676 18 1 0 3.644677 -0.928472 -0.457888 19 8 0 -1.804862 0.799574 0.224250 20 8 0 -2.515245 1.258982 -0.761514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7167190 0.8976604 0.7837065 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 497.2434267032 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 = 497.2314603773 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000040 0.000040 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864248142 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000394 -0.000001725 -0.000004677 2 6 0.000003770 -0.000003470 0.000001659 3 1 0.000001436 0.000001109 0.000004749 4 1 -0.000013676 0.000001693 0.000002979 5 6 0.000001365 0.000023745 0.000005776 6 1 -0.000008242 -0.000000110 -0.000001215 7 6 -0.000009975 0.000012939 0.000000332 8 1 0.000000174 -0.000003641 0.000000313 9 1 -0.000005058 0.000010395 -0.000003389 10 6 -0.000016632 0.000010645 -0.000018628 11 1 0.000005742 -0.000001018 -0.000003065 12 6 -0.000003954 -0.000001967 0.000000966 13 1 0.000001502 -0.000000800 -0.000004513 14 1 -0.000003243 0.000006963 0.000003259 15 1 0.000004911 -0.000005064 0.000003714 16 8 -0.000003808 -0.000012813 -0.000007527 17 8 0.000027492 -0.000038954 0.000010448 18 1 -0.000015152 0.000032474 -0.000014021 19 8 -0.000013937 0.000014443 -0.000018823 20 8 0.000047678 -0.000044846 0.000041662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047678 RMS 0.000014835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074388 RMS 0.000012752 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.79D-07 DEPred=-2.16D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 3.69D-03 DXMaxT set to 4.94D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00274 0.00393 0.00454 0.00461 0.00538 Eigenvalues --- 0.00607 0.01013 0.03397 0.03952 0.04099 Eigenvalues --- 0.04754 0.05129 0.05541 0.05636 0.05669 Eigenvalues --- 0.05724 0.05813 0.07755 0.07790 0.08912 Eigenvalues --- 0.12608 0.15590 0.15996 0.15997 0.16007 Eigenvalues --- 0.16031 0.16121 0.16360 0.16560 0.17274 Eigenvalues --- 0.19328 0.20280 0.24969 0.25822 0.27771 Eigenvalues --- 0.29520 0.30430 0.31572 0.33233 0.33642 Eigenvalues --- 0.33993 0.34031 0.34099 0.34132 0.34173 Eigenvalues --- 0.34343 0.34415 0.34651 0.35044 0.36963 Eigenvalues --- 0.37407 0.43107 0.51765 0.58481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.39255409D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80060 0.15287 0.03626 0.00650 0.00376 Iteration 1 RMS(Cart)= 0.00016311 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00001 -0.00003 -0.00002 2.05926 R2 2.05796 0.00000 0.00000 -0.00002 -0.00002 2.05794 R3 2.05463 -0.00001 0.00001 -0.00004 -0.00004 2.05460 R4 2.86675 0.00000 0.00002 -0.00004 -0.00002 2.86673 R5 2.07042 -0.00001 -0.00001 -0.00002 -0.00002 2.07040 R6 2.88213 -0.00001 -0.00001 0.00001 0.00000 2.88213 R7 2.69918 0.00002 -0.00001 0.00005 0.00003 2.69921 R8 2.06331 0.00000 0.00001 -0.00002 -0.00001 2.06330 R9 2.06067 -0.00001 0.00000 -0.00004 -0.00003 2.06064 R10 2.87503 -0.00002 -0.00002 -0.00002 -0.00004 2.87498 R11 2.05805 0.00000 0.00002 -0.00002 0.00000 2.05805 R12 2.85992 0.00000 -0.00001 0.00001 0.00001 2.85992 R13 2.76666 -0.00003 0.00000 -0.00008 -0.00008 2.76658 R14 2.06113 0.00000 0.00001 -0.00003 -0.00002 2.06111 R15 2.05882 -0.00001 0.00000 -0.00003 -0.00003 2.05879 R16 2.05643 -0.00001 0.00000 -0.00002 -0.00002 2.05641 R17 2.68889 0.00001 0.00004 -0.00003 0.00001 2.68890 R18 1.81854 -0.00004 0.00000 -0.00008 -0.00008 1.81845 R19 2.45478 -0.00007 -0.00009 -0.00001 -0.00010 2.45467 A1 1.88978 0.00000 -0.00001 -0.00001 -0.00003 1.88975 A2 1.89796 0.00000 -0.00003 0.00001 -0.00002 1.89794 A3 1.91969 0.00000 0.00003 -0.00006 -0.00003 1.91966 A4 1.89385 0.00000 0.00001 -0.00002 -0.00001 1.89385 A5 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A6 1.92275 0.00001 0.00000 0.00006 0.00006 1.92281 A7 1.91123 0.00000 -0.00001 0.00002 0.00001 1.91124 A8 2.00695 -0.00001 -0.00003 0.00001 -0.00003 2.00693 A9 1.95464 0.00002 -0.00001 0.00010 0.00008 1.95472 A10 1.88497 0.00000 -0.00002 -0.00001 -0.00003 1.88493 A11 1.88541 0.00000 0.00002 -0.00002 0.00000 1.88542 A12 1.81474 -0.00001 0.00006 -0.00011 -0.00005 1.81470 A13 1.89809 0.00000 -0.00001 0.00003 0.00003 1.89812 A14 1.88749 0.00001 0.00002 -0.00003 0.00000 1.88748 A15 2.02304 -0.00001 0.00001 -0.00001 0.00000 2.02304 A16 1.86417 0.00000 -0.00001 -0.00001 -0.00002 1.86416 A17 1.89298 0.00000 0.00000 0.00002 0.00002 1.89300 A18 1.89195 0.00000 -0.00003 0.00000 -0.00003 1.89192 A19 1.94895 0.00000 0.00003 -0.00004 -0.00001 1.94894 A20 1.97789 0.00001 -0.00002 0.00004 0.00002 1.97791 A21 1.84798 -0.00002 -0.00003 -0.00007 -0.00011 1.84788 A22 1.93422 0.00000 0.00002 0.00002 0.00004 1.93426 A23 1.84983 0.00001 0.00002 0.00000 0.00002 1.84985 A24 1.89762 0.00001 -0.00002 0.00004 0.00002 1.89765 A25 1.93286 0.00000 0.00000 0.00000 0.00000 1.93286 A26 1.91188 0.00000 0.00001 -0.00001 -0.00001 1.91188 A27 1.92387 0.00000 0.00001 0.00002 0.00003 1.92390 A28 1.89592 0.00000 -0.00001 0.00000 -0.00001 1.89591 A29 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A30 1.89524 0.00000 0.00000 -0.00001 -0.00002 1.89522 A31 1.89633 0.00002 0.00000 0.00003 0.00003 1.89636 A32 1.76657 0.00001 0.00001 0.00002 0.00003 1.76660 A33 1.95783 -0.00006 -0.00003 -0.00010 -0.00013 1.95770 D1 -1.12014 0.00000 0.00015 -0.00025 -0.00010 -1.12024 D2 1.00550 0.00000 0.00009 -0.00024 -0.00015 1.00534 D3 3.07198 -0.00001 0.00014 -0.00031 -0.00017 3.07181 D4 3.07099 0.00001 0.00014 -0.00021 -0.00006 3.07093 D5 -1.08656 0.00000 0.00008 -0.00020 -0.00012 -1.08668 D6 0.97992 0.00000 0.00013 -0.00026 -0.00013 0.97979 D7 0.97182 0.00000 0.00013 -0.00023 -0.00011 0.97171 D8 3.09745 0.00000 0.00007 -0.00022 -0.00016 3.09729 D9 -1.11925 -0.00001 0.00011 -0.00029 -0.00018 -1.11943 D10 -1.18155 0.00000 0.00004 -0.00010 -0.00006 -1.18161 D11 3.08342 0.00000 0.00004 -0.00009 -0.00006 3.08337 D12 0.95577 0.00000 0.00005 -0.00006 -0.00001 0.95576 D13 0.95825 0.00000 -0.00001 -0.00008 -0.00009 0.95816 D14 -1.05997 0.00000 -0.00001 -0.00007 -0.00008 -1.06005 D15 3.09557 0.00000 0.00000 -0.00004 -0.00004 3.09553 D16 2.95828 0.00000 0.00003 -0.00015 -0.00012 2.95817 D17 0.94007 -0.00001 0.00003 -0.00014 -0.00011 0.93996 D18 -1.18758 0.00000 0.00004 -0.00011 -0.00007 -1.18765 D19 1.07198 0.00001 0.00037 -0.00023 0.00015 1.07212 D20 -1.03413 0.00000 0.00037 -0.00030 0.00007 -1.03406 D21 -3.03386 0.00000 0.00036 -0.00023 0.00013 -3.03372 D22 0.52018 0.00000 -0.00001 0.00002 0.00002 0.52020 D23 2.71936 0.00000 0.00003 0.00006 0.00008 2.71945 D24 -1.48533 0.00000 -0.00003 0.00008 0.00006 -1.48528 D25 2.66020 0.00000 0.00000 0.00007 0.00007 2.66027 D26 -1.42381 0.00000 0.00003 0.00010 0.00014 -1.42367 D27 0.65468 0.00000 -0.00002 0.00013 0.00011 0.65479 D28 -1.60509 0.00000 -0.00002 0.00007 0.00004 -1.60505 D29 0.59409 0.00000 0.00001 0.00010 0.00011 0.59420 D30 2.67258 0.00000 -0.00004 0.00013 0.00008 2.67266 D31 0.92091 -0.00001 -0.00002 -0.00001 -0.00003 0.92088 D32 -1.16991 -0.00001 -0.00001 -0.00001 -0.00001 -1.16992 D33 3.02889 -0.00001 -0.00001 0.00000 -0.00001 3.02888 D34 3.12791 0.00000 0.00002 -0.00002 0.00001 3.12791 D35 1.03709 0.00000 0.00003 -0.00001 0.00002 1.03711 D36 -1.04730 0.00000 0.00003 0.00000 0.00003 -1.04728 D37 -1.12881 0.00001 0.00005 0.00003 0.00007 -1.12874 D38 3.06356 0.00001 0.00006 0.00003 0.00009 3.06365 D39 0.97917 0.00001 0.00005 0.00004 0.00009 0.97926 D40 2.85477 0.00000 0.00007 -0.00025 -0.00018 2.85459 D41 0.78239 0.00000 0.00005 -0.00017 -0.00012 0.78226 D42 -1.29771 0.00000 0.00002 -0.00022 -0.00020 -1.29791 D43 1.88997 0.00000 0.00055 0.00003 0.00058 1.89055 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.138757D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0956 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5252 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4283 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5214 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4641 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.2762 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.745 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.99 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5099 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0918 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1657 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5052 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.99 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9924 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.0007 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0261 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.9771 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7525 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1449 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.9114 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8091 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.46 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.4007 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6666 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3247 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.8817 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8226 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9876 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.7259 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7448 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5427 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2297 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6284 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.059 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5891 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6518 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2168 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1755 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -64.1793 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.6107 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.0115 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.9547 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.2553 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.1455 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.6809 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 177.4709 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.1283 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -67.6978 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 176.667 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 54.7617 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 54.9034 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -60.7318 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 177.3629 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 169.4971 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 53.862 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -68.0433 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 61.4199 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -59.2515 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.8272 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 29.8043 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 155.808 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -85.1034 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 152.4182 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -81.5781 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 37.5105 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -91.965 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 34.0387 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 153.1273 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.7643 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.0307 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.5425 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.2158 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.4208 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.006 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.6761 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 175.5289 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.1021 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 163.5662 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.8275 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.3534 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 108.2875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.751995 2.006056 1.262097 2 6 0 1.201107 1.512978 0.400315 3 1 0 0.593199 1.735206 -0.475490 4 1 0 2.196003 1.922267 0.242803 5 6 0 1.283111 0.017714 0.642810 6 1 0 1.957106 -0.180105 1.483634 7 6 0 -0.050332 -0.661266 0.937799 8 1 0 -0.414414 -0.313744 1.906730 9 1 0 0.128073 -1.732743 1.033784 10 6 0 -1.147763 -0.447673 -0.094032 11 1 0 -0.738220 -0.306306 -1.093218 12 6 0 -2.193979 -1.541206 -0.091192 13 1 0 -2.593338 -1.691187 0.912623 14 1 0 -1.746402 -2.474668 -0.430730 15 1 0 -3.009936 -1.283068 -0.763351 16 8 0 1.781965 -0.682574 -0.497764 17 8 0 3.099279 -0.221409 -0.774635 18 1 0 3.624263 -0.981443 -0.504796 19 8 0 -1.790653 0.818810 0.261166 20 8 0 -2.507462 1.294688 -0.712054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.765725 1.089024 0.000000 4 H 1.769503 1.087265 1.766329 0.000000 5 C 2.149211 1.517018 2.162487 2.149582 0.000000 6 H 2.506127 2.147473 3.060527 2.452896 1.095622 7 C 2.804194 2.565604 2.855625 3.493377 1.525156 8 H 2.675357 2.866376 3.299765 3.818727 2.142183 9 H 3.797370 3.476692 3.810632 4.273299 2.133324 10 C 3.386585 3.099311 2.818052 4.112280 2.582377 11 H 3.621501 3.049825 2.514366 3.919332 2.684132 12 C 4.805540 4.593063 4.318670 5.601708 3.880611 13 H 4.998299 4.992689 4.880680 6.036845 4.244997 14 H 5.402272 5.027899 4.816511 5.943841 4.067235 15 H 5.391929 5.186991 4.709078 6.195831 4.701018 16 O 3.374416 2.442211 2.694313 2.739538 1.428345 17 O 3.823561 2.826952 3.193472 2.538983 2.316203 18 H 4.505218 3.593473 4.070429 3.321200 2.792187 19 O 2.979341 3.074388 2.658043 4.136590 3.199286 20 O 3.876516 3.877950 3.140718 4.840267 4.223122 6 7 8 9 10 6 H 0.000000 7 C 2.135242 0.000000 8 H 2.412671 1.091858 0.000000 9 H 2.440986 1.090461 1.752108 0.000000 10 C 3.492970 1.521398 2.135132 2.133339 0.000000 11 H 3.731070 2.173526 3.017382 2.703577 1.089074 12 C 4.643725 2.535417 2.943672 2.587312 1.513403 13 H 4.828661 2.743766 2.762844 2.724424 2.156239 14 H 4.758759 2.835128 3.450725 2.491769 2.140197 15 H 5.562102 3.469842 3.847812 3.644037 2.147919 16 O 2.051606 2.327790 3.277455 2.486736 2.966730 17 O 2.531016 3.611918 4.420891 3.792436 4.307178 18 H 2.715770 3.960586 4.751020 3.892946 4.819323 19 O 4.066689 2.382682 2.425819 3.284642 1.464054 20 O 5.189260 3.547570 3.718324 4.377137 2.294897 11 12 13 14 15 11 H 0.000000 12 C 2.155984 0.000000 13 H 3.063129 1.090701 0.000000 14 H 2.481354 1.089479 1.770803 0.000000 15 H 2.494708 1.088218 1.774544 1.768351 0.000000 16 O 2.616769 4.087869 4.706354 3.957963 4.836677 17 O 3.851636 5.497957 6.116614 5.355004 6.200786 18 H 4.453461 5.859722 6.416493 5.574877 6.646083 19 O 2.051306 2.420021 2.714551 3.365662 2.637077 20 O 2.416336 2.919937 3.400353 3.855697 2.626773 16 17 18 19 20 16 O 0.000000 17 O 1.422901 0.000000 18 H 1.866396 0.962328 0.000000 19 O 3.948890 5.105524 5.757511 0.000000 20 O 4.728072 5.808442 6.543835 1.299011 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.707171 2.029193 1.250993 2 6 0 1.174676 1.537033 0.398517 3 1 0 0.575450 1.744993 -0.486726 4 1 0 2.165712 1.959392 0.251529 5 6 0 1.274527 0.044668 0.651931 6 1 0 1.939950 -0.138171 1.502912 7 6 0 -0.053023 -0.651276 0.933665 8 1 0 -0.434891 -0.302762 1.895366 9 1 0 0.139188 -1.719475 1.039072 10 6 0 -1.139472 -0.459901 -0.114027 11 1 0 -0.718648 -0.319134 -1.108599 12 6 0 -2.170093 -1.568139 -0.117864 13 1 0 -2.580676 -1.717345 0.881529 14 1 0 -1.704888 -2.497307 -0.445270 15 1 0 -2.980556 -1.325925 -0.802481 16 8 0 1.798414 -0.655756 -0.477280 17 8 0 3.112670 -0.177712 -0.739676 18 1 0 3.644677 -0.928472 -0.457888 19 8 0 -1.804862 0.799574 0.224250 20 8 0 -2.515245 1.258982 -0.761514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7167190 0.8976604 0.7837065 ********************************************************************** 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 -- -19.37057 -19.31915 -19.31847 -19.31642 -10.35747 Alpha occ. eigenvalues -- -10.35220 -10.30565 -10.29002 -10.27555 -1.30602 Alpha occ. eigenvalues -- -1.24321 -1.03018 -0.99085 -0.88434 -0.85482 Alpha occ. eigenvalues -- -0.80298 -0.72488 -0.68684 -0.63679 -0.61612 Alpha occ. eigenvalues -- -0.59954 -0.59496 -0.57502 -0.55924 -0.52640 Alpha occ. eigenvalues -- -0.50971 -0.49452 -0.49018 -0.48034 -0.47828 Alpha occ. eigenvalues -- -0.46060 -0.44041 -0.42280 -0.39550 -0.36551 Alpha occ. eigenvalues -- -0.36306 -0.35994 Alpha virt. eigenvalues -- 0.02543 0.03446 0.03764 0.04301 0.05269 Alpha virt. eigenvalues -- 0.05604 0.05826 0.06180 0.06895 0.07983 Alpha virt. eigenvalues -- 0.08198 0.09797 0.10146 0.10475 0.11258 Alpha virt. eigenvalues -- 0.11588 0.12145 0.12632 0.12928 0.13316 Alpha virt. eigenvalues -- 0.13986 0.14180 0.14364 0.14745 0.15093 Alpha virt. eigenvalues -- 0.15391 0.15968 0.16382 0.17322 0.17928 Alpha virt. eigenvalues -- 0.18759 0.19041 0.19688 0.20160 0.20179 Alpha virt. eigenvalues -- 0.20469 0.21702 0.22075 0.22362 0.22643 Alpha virt. eigenvalues -- 0.23345 0.23720 0.24325 0.24474 0.25550 Alpha virt. eigenvalues -- 0.25585 0.26348 0.27493 0.27602 0.27829 Alpha virt. eigenvalues -- 0.28054 0.28855 0.29338 0.30130 0.30525 Alpha virt. eigenvalues -- 0.31284 0.32489 0.33026 0.33132 0.33415 Alpha virt. eigenvalues -- 0.34046 0.34625 0.34753 0.34862 0.35085 Alpha virt. eigenvalues -- 0.35988 0.36756 0.37020 0.37480 0.38291 Alpha virt. eigenvalues -- 0.38735 0.38750 0.39585 0.39952 0.40385 Alpha virt. eigenvalues -- 0.40674 0.41180 0.41330 0.41871 0.42005 Alpha virt. eigenvalues -- 0.42837 0.43376 0.44364 0.44602 0.44948 Alpha virt. eigenvalues -- 0.45601 0.45789 0.46306 0.46628 0.47642 Alpha virt. eigenvalues -- 0.48125 0.48335 0.48788 0.49238 0.49715 Alpha virt. eigenvalues -- 0.50413 0.51119 0.51610 0.51979 0.52324 Alpha virt. eigenvalues -- 0.52690 0.53194 0.54315 0.55015 0.55274 Alpha virt. eigenvalues -- 0.55895 0.56090 0.57311 0.57514 0.58779 Alpha virt. eigenvalues -- 0.59690 0.60228 0.60454 0.60986 0.61657 Alpha virt. eigenvalues -- 0.62185 0.62386 0.62760 0.63803 0.65385 Alpha virt. eigenvalues -- 0.65546 0.65994 0.66830 0.68402 0.68885 Alpha virt. eigenvalues -- 0.70378 0.71516 0.71827 0.72621 0.73364 Alpha virt. eigenvalues -- 0.73865 0.74603 0.74830 0.75719 0.76405 Alpha virt. eigenvalues -- 0.77205 0.78079 0.78507 0.79386 0.79524 Alpha virt. eigenvalues -- 0.80397 0.81346 0.81999 0.82760 0.83215 Alpha virt. eigenvalues -- 0.83820 0.84136 0.84466 0.85052 0.86133 Alpha virt. eigenvalues -- 0.86838 0.87797 0.88191 0.88718 0.89030 Alpha virt. eigenvalues -- 0.89334 0.90258 0.90594 0.91267 0.91640 Alpha virt. eigenvalues -- 0.91846 0.92461 0.94218 0.95139 0.95394 Alpha virt. eigenvalues -- 0.95629 0.96121 0.97042 0.97427 0.98012 Alpha virt. eigenvalues -- 0.98400 0.98480 0.99247 0.99952 1.00904 Alpha virt. eigenvalues -- 1.01319 1.02370 1.03021 1.03197 1.03702 Alpha virt. eigenvalues -- 1.04443 1.04975 1.05437 1.06084 1.07138 Alpha virt. eigenvalues -- 1.07619 1.08589 1.09203 1.10492 1.10961 Alpha virt. eigenvalues -- 1.11811 1.12199 1.12823 1.14006 1.14754 Alpha virt. eigenvalues -- 1.15274 1.15705 1.16297 1.17740 1.18200 Alpha virt. eigenvalues -- 1.18574 1.19669 1.20586 1.21113 1.21773 Alpha virt. eigenvalues -- 1.22487 1.23230 1.23428 1.25048 1.25704 Alpha virt. eigenvalues -- 1.26521 1.27726 1.27948 1.29743 1.29866 Alpha virt. eigenvalues -- 1.30737 1.32247 1.32937 1.33974 1.34947 Alpha virt. eigenvalues -- 1.35097 1.35863 1.36514 1.37281 1.38324 Alpha virt. eigenvalues -- 1.39006 1.39840 1.39967 1.41306 1.41815 Alpha virt. eigenvalues -- 1.42668 1.43699 1.45257 1.45346 1.45802 Alpha virt. eigenvalues -- 1.46238 1.47858 1.48160 1.48743 1.50425 Alpha virt. eigenvalues -- 1.51497 1.51832 1.52045 1.52831 1.54125 Alpha virt. eigenvalues -- 1.54279 1.55077 1.55724 1.56542 1.56675 Alpha virt. eigenvalues -- 1.57494 1.58350 1.58768 1.59507 1.59568 Alpha virt. eigenvalues -- 1.60980 1.62691 1.63621 1.64153 1.64542 Alpha virt. eigenvalues -- 1.64982 1.66687 1.67210 1.67314 1.68207 Alpha virt. eigenvalues -- 1.69054 1.69904 1.71068 1.71610 1.72286 Alpha virt. eigenvalues -- 1.72913 1.74335 1.75702 1.76447 1.77200 Alpha virt. eigenvalues -- 1.77971 1.78683 1.80158 1.81415 1.81769 Alpha virt. eigenvalues -- 1.82911 1.83355 1.84111 1.85252 1.85464 Alpha virt. eigenvalues -- 1.86272 1.86801 1.87306 1.88011 1.88940 Alpha virt. eigenvalues -- 1.90186 1.91132 1.92828 1.94821 1.95444 Alpha virt. eigenvalues -- 1.95637 1.96904 1.97540 1.97713 1.99220 Alpha virt. eigenvalues -- 2.00362 2.01129 2.04165 2.04909 2.05829 Alpha virt. eigenvalues -- 2.07143 2.07849 2.08687 2.10140 2.11115 Alpha virt. eigenvalues -- 2.11976 2.12132 2.12990 2.13412 2.15312 Alpha virt. eigenvalues -- 2.15671 2.17288 2.18352 2.19183 2.19310 Alpha virt. eigenvalues -- 2.21071 2.22445 2.22779 2.24501 2.25466 Alpha virt. eigenvalues -- 2.25833 2.27256 2.28886 2.30636 2.31087 Alpha virt. eigenvalues -- 2.32676 2.33552 2.34125 2.35155 2.35982 Alpha virt. eigenvalues -- 2.37455 2.38740 2.38958 2.39894 2.41772 Alpha virt. eigenvalues -- 2.43777 2.44837 2.46186 2.46797 2.47728 Alpha virt. eigenvalues -- 2.47858 2.50660 2.51191 2.54012 2.56019 Alpha virt. eigenvalues -- 2.57929 2.58832 2.60690 2.61433 2.62977 Alpha virt. eigenvalues -- 2.64879 2.66905 2.67946 2.68837 2.71312 Alpha virt. eigenvalues -- 2.72332 2.74513 2.75636 2.77535 2.77838 Alpha virt. eigenvalues -- 2.80307 2.82265 2.85585 2.87543 2.87755 Alpha virt. eigenvalues -- 2.91945 2.92543 2.94792 2.97524 2.99761 Alpha virt. eigenvalues -- 3.00921 3.01955 3.03700 3.06030 3.09934 Alpha virt. eigenvalues -- 3.11299 3.13745 3.14823 3.16490 3.19151 Alpha virt. eigenvalues -- 3.20943 3.21884 3.25307 3.26871 3.28288 Alpha virt. eigenvalues -- 3.28889 3.30525 3.32269 3.33041 3.34730 Alpha virt. eigenvalues -- 3.37410 3.38434 3.40672 3.42357 3.44108 Alpha virt. eigenvalues -- 3.45128 3.45767 3.46535 3.48267 3.49486 Alpha virt. eigenvalues -- 3.50891 3.51930 3.52818 3.53509 3.54756 Alpha virt. eigenvalues -- 3.56376 3.58315 3.59160 3.59735 3.62434 Alpha virt. eigenvalues -- 3.63107 3.64108 3.65215 3.66364 3.67755 Alpha virt. eigenvalues -- 3.68190 3.69912 3.70962 3.73081 3.73539 Alpha virt. eigenvalues -- 3.75066 3.76256 3.77428 3.78078 3.78989 Alpha virt. eigenvalues -- 3.80994 3.81832 3.83115 3.85859 3.87414 Alpha virt. eigenvalues -- 3.89507 3.90549 3.92336 3.93539 3.94596 Alpha virt. eigenvalues -- 3.94946 3.96203 3.98556 4.00360 4.02125 Alpha virt. eigenvalues -- 4.03855 4.04490 4.05129 4.05859 4.07035 Alpha virt. eigenvalues -- 4.08170 4.09679 4.10411 4.11022 4.13008 Alpha virt. eigenvalues -- 4.13981 4.15366 4.15710 4.17140 4.19501 Alpha virt. eigenvalues -- 4.20771 4.21811 4.24161 4.26425 4.27151 Alpha virt. eigenvalues -- 4.28044 4.31497 4.31836 4.32494 4.34253 Alpha virt. eigenvalues -- 4.34898 4.37623 4.38426 4.40406 4.42524 Alpha virt. eigenvalues -- 4.43634 4.46010 4.46833 4.47995 4.50048 Alpha virt. eigenvalues -- 4.51444 4.52644 4.54032 4.54879 4.57164 Alpha virt. eigenvalues -- 4.58642 4.59419 4.61265 4.62921 4.63198 Alpha virt. eigenvalues -- 4.64517 4.66608 4.68013 4.69714 4.72703 Alpha virt. eigenvalues -- 4.73954 4.75742 4.76719 4.76926 4.77476 Alpha virt. eigenvalues -- 4.79506 4.82400 4.83240 4.84965 4.90038 Alpha virt. eigenvalues -- 4.92832 4.93396 4.94905 4.96619 4.97868 Alpha virt. eigenvalues -- 4.99501 5.00844 5.01740 5.04618 5.05203 Alpha virt. eigenvalues -- 5.06540 5.09672 5.10773 5.11750 5.14520 Alpha virt. eigenvalues -- 5.15311 5.16537 5.17576 5.18640 5.18865 Alpha virt. eigenvalues -- 5.19814 5.22377 5.23959 5.24866 5.27520 Alpha virt. eigenvalues -- 5.27986 5.29225 5.31886 5.34438 5.34740 Alpha virt. eigenvalues -- 5.37519 5.39824 5.42887 5.46286 5.47748 Alpha virt. eigenvalues -- 5.51588 5.54711 5.55391 5.57484 5.60021 Alpha virt. eigenvalues -- 5.61013 5.64422 5.69767 5.71407 5.74880 Alpha virt. eigenvalues -- 5.78227 5.80235 5.82559 5.86354 5.88057 Alpha virt. eigenvalues -- 5.90436 5.93332 5.94250 5.96620 5.99342 Alpha virt. eigenvalues -- 5.99823 6.03186 6.04033 6.06970 6.11385 Alpha virt. eigenvalues -- 6.14554 6.22260 6.24625 6.26276 6.26794 Alpha virt. eigenvalues -- 6.29094 6.34103 6.35099 6.41780 6.42940 Alpha virt. eigenvalues -- 6.44270 6.46422 6.48569 6.50123 6.55499 Alpha virt. eigenvalues -- 6.57554 6.59263 6.60773 6.64346 6.67581 Alpha virt. eigenvalues -- 6.68876 6.69493 6.71008 6.73230 6.76535 Alpha virt. eigenvalues -- 6.79817 6.80445 6.81356 6.90151 6.91964 Alpha virt. eigenvalues -- 6.94386 6.95562 6.98182 7.00737 7.02891 Alpha virt. eigenvalues -- 7.05909 7.09044 7.11211 7.16925 7.20748 Alpha virt. eigenvalues -- 7.21252 7.25982 7.28349 7.29707 7.34543 Alpha virt. eigenvalues -- 7.40167 7.45498 7.47533 7.64006 7.74224 Alpha virt. eigenvalues -- 7.80690 7.82964 7.96770 8.21679 8.32041 Alpha virt. eigenvalues -- 8.36590 13.46216 14.91063 15.39271 15.53132 Alpha virt. eigenvalues -- 17.39349 17.65401 18.11431 18.46364 19.03985 Beta occ. eigenvalues -- -19.36160 -19.31847 -19.31642 -19.30241 -10.35781 Beta occ. eigenvalues -- -10.35220 -10.30564 -10.28974 -10.27554 -1.27756 Beta occ. eigenvalues -- -1.24319 -1.02964 -0.96696 -0.87320 -0.84802 Beta occ. eigenvalues -- -0.80258 -0.71939 -0.68480 -0.63178 -0.60493 Beta occ. eigenvalues -- -0.59172 -0.58185 -0.56195 -0.53684 -0.51904 Beta occ. eigenvalues -- -0.50637 -0.49102 -0.48329 -0.47949 -0.46693 Beta occ. eigenvalues -- -0.45410 -0.43413 -0.41620 -0.39539 -0.36194 Beta occ. eigenvalues -- -0.34614 Beta virt. eigenvalues -- -0.02935 0.02544 0.03474 0.03775 0.04336 Beta virt. eigenvalues -- 0.05293 0.05648 0.05857 0.06245 0.06934 Beta virt. eigenvalues -- 0.08062 0.08283 0.09815 0.10156 0.10512 Beta virt. eigenvalues -- 0.11288 0.11628 0.12179 0.12686 0.12955 Beta virt. eigenvalues -- 0.13368 0.14065 0.14305 0.14403 0.14797 Beta virt. eigenvalues -- 0.15130 0.15435 0.16013 0.16419 0.17469 Beta virt. eigenvalues -- 0.17967 0.18804 0.19095 0.19835 0.20291 Beta virt. eigenvalues -- 0.20312 0.20529 0.21709 0.22369 0.22553 Beta virt. eigenvalues -- 0.22817 0.23435 0.23779 0.24481 0.24825 Beta virt. eigenvalues -- 0.25640 0.25673 0.26391 0.27559 0.27735 Beta virt. eigenvalues -- 0.27988 0.28142 0.29203 0.29397 0.30294 Beta virt. eigenvalues -- 0.30542 0.31372 0.32488 0.33053 0.33256 Beta virt. eigenvalues -- 0.33446 0.34059 0.34678 0.34728 0.34925 Beta virt. eigenvalues -- 0.35117 0.36030 0.36792 0.37054 0.37531 Beta virt. eigenvalues -- 0.38314 0.38792 0.38850 0.39612 0.39959 Beta virt. eigenvalues -- 0.40403 0.40694 0.41223 0.41384 0.41902 Beta virt. eigenvalues -- 0.42050 0.42900 0.43424 0.44368 0.44622 Beta virt. eigenvalues -- 0.45007 0.45630 0.45864 0.46362 0.46641 Beta virt. eigenvalues -- 0.47681 0.48163 0.48393 0.48797 0.49269 Beta virt. eigenvalues -- 0.49724 0.50423 0.51133 0.51620 0.51994 Beta virt. eigenvalues -- 0.52368 0.52729 0.53210 0.54349 0.55101 Beta virt. eigenvalues -- 0.55293 0.55918 0.56132 0.57321 0.57581 Beta virt. eigenvalues -- 0.58834 0.59736 0.60274 0.60508 0.61003 Beta virt. eigenvalues -- 0.61683 0.62274 0.62405 0.62784 0.63886 Beta virt. eigenvalues -- 0.65458 0.65700 0.66016 0.66874 0.68433 Beta virt. eigenvalues -- 0.69025 0.70424 0.71550 0.71840 0.72677 Beta virt. eigenvalues -- 0.73434 0.73918 0.74731 0.74850 0.75756 Beta virt. eigenvalues -- 0.76479 0.77334 0.78165 0.78589 0.79527 Beta virt. eigenvalues -- 0.79943 0.80459 0.81372 0.82062 0.82865 Beta virt. eigenvalues -- 0.83283 0.83872 0.84224 0.84505 0.85098 Beta virt. eigenvalues -- 0.86426 0.86926 0.87827 0.88231 0.88745 Beta virt. eigenvalues -- 0.89186 0.89381 0.90341 0.90762 0.91321 Beta virt. eigenvalues -- 0.91729 0.91909 0.92538 0.94315 0.95229 Beta virt. eigenvalues -- 0.95430 0.95727 0.96165 0.97104 0.97588 Beta virt. eigenvalues -- 0.98053 0.98469 0.98533 0.99316 0.99999 Beta virt. eigenvalues -- 1.00970 1.01341 1.02433 1.03087 1.03256 Beta virt. eigenvalues -- 1.03784 1.04607 1.05010 1.05470 1.06131 Beta virt. eigenvalues -- 1.07209 1.07883 1.08611 1.09257 1.10536 Beta virt. eigenvalues -- 1.11011 1.11841 1.12213 1.12931 1.14073 Beta virt. eigenvalues -- 1.14822 1.15293 1.15770 1.16373 1.17792 Beta virt. eigenvalues -- 1.18279 1.18649 1.19704 1.20633 1.21149 Beta virt. eigenvalues -- 1.21921 1.22527 1.23262 1.23456 1.25066 Beta virt. eigenvalues -- 1.25769 1.26558 1.27782 1.27965 1.29827 Beta virt. eigenvalues -- 1.29906 1.30775 1.32301 1.33027 1.34019 Beta virt. eigenvalues -- 1.34961 1.35133 1.36000 1.36539 1.37338 Beta virt. eigenvalues -- 1.38445 1.39089 1.39853 1.40017 1.41330 Beta virt. eigenvalues -- 1.42110 1.42867 1.43754 1.45344 1.45534 Beta virt. eigenvalues -- 1.45912 1.46650 1.47950 1.48343 1.48779 Beta virt. eigenvalues -- 1.50453 1.51549 1.51884 1.52119 1.52903 Beta virt. eigenvalues -- 1.54202 1.54440 1.55142 1.55793 1.56572 Beta virt. eigenvalues -- 1.56771 1.57550 1.58436 1.58788 1.59585 Beta virt. eigenvalues -- 1.59663 1.61037 1.62796 1.63664 1.64208 Beta virt. eigenvalues -- 1.64609 1.65017 1.66757 1.67260 1.67341 Beta virt. eigenvalues -- 1.68280 1.69123 1.69990 1.71172 1.71689 Beta virt. eigenvalues -- 1.72381 1.72987 1.74427 1.75753 1.76533 Beta virt. eigenvalues -- 1.77261 1.78009 1.78769 1.80289 1.81452 Beta virt. eigenvalues -- 1.81776 1.83021 1.83439 1.84156 1.85314 Beta virt. eigenvalues -- 1.85507 1.86399 1.86885 1.87385 1.88056 Beta virt. eigenvalues -- 1.88974 1.90278 1.91222 1.92859 1.94889 Beta virt. eigenvalues -- 1.95535 1.95716 1.96971 1.97589 1.97843 Beta virt. eigenvalues -- 1.99405 2.00632 2.01220 2.04442 2.05119 Beta virt. eigenvalues -- 2.05949 2.07318 2.08082 2.08817 2.10364 Beta virt. eigenvalues -- 2.11505 2.12312 2.12666 2.13212 2.13756 Beta virt. eigenvalues -- 2.15662 2.16163 2.17391 2.18789 2.19415 Beta virt. eigenvalues -- 2.19727 2.21471 2.22667 2.23303 2.24836 Beta virt. eigenvalues -- 2.25773 2.26101 2.27399 2.29219 2.30927 Beta virt. eigenvalues -- 2.31779 2.32887 2.33860 2.34307 2.35423 Beta virt. eigenvalues -- 2.36221 2.37571 2.38963 2.39160 2.40177 Beta virt. eigenvalues -- 2.41889 2.44174 2.45207 2.46358 2.47022 Beta virt. eigenvalues -- 2.47854 2.48327 2.50938 2.51473 2.54325 Beta virt. eigenvalues -- 2.56301 2.58014 2.59247 2.60971 2.61626 Beta virt. eigenvalues -- 2.63133 2.65075 2.67060 2.68226 2.68959 Beta virt. eigenvalues -- 2.71605 2.72713 2.74799 2.75777 2.77657 Beta virt. eigenvalues -- 2.77967 2.80445 2.82622 2.85792 2.87734 Beta virt. eigenvalues -- 2.88005 2.92232 2.92637 2.95051 2.97662 Beta virt. eigenvalues -- 2.99957 3.01166 3.02317 3.03915 3.06366 Beta virt. eigenvalues -- 3.10205 3.11482 3.13784 3.15127 3.16736 Beta virt. eigenvalues -- 3.19192 3.21393 3.21947 3.25459 3.27346 Beta virt. eigenvalues -- 3.28571 3.29084 3.30657 3.32473 3.33496 Beta virt. eigenvalues -- 3.34977 3.37705 3.38610 3.40765 3.42429 Beta virt. eigenvalues -- 3.44284 3.45184 3.45902 3.46670 3.48354 Beta virt. eigenvalues -- 3.49634 3.50976 3.52051 3.52871 3.53605 Beta virt. eigenvalues -- 3.54813 3.56527 3.58361 3.59187 3.59840 Beta virt. eigenvalues -- 3.62513 3.63159 3.64234 3.65227 3.66434 Beta virt. eigenvalues -- 3.67780 3.68242 3.70014 3.71025 3.73132 Beta virt. eigenvalues -- 3.73568 3.75084 3.76384 3.77479 3.78139 Beta virt. eigenvalues -- 3.79016 3.81025 3.81850 3.83160 3.85925 Beta virt. eigenvalues -- 3.87487 3.89598 3.90564 3.92440 3.93569 Beta virt. eigenvalues -- 3.94718 3.95009 3.96227 3.98692 4.00481 Beta virt. eigenvalues -- 4.02185 4.03936 4.04584 4.05175 4.05920 Beta virt. eigenvalues -- 4.07110 4.08244 4.09775 4.10448 4.11091 Beta virt. eigenvalues -- 4.13068 4.14060 4.15450 4.15748 4.17208 Beta virt. eigenvalues -- 4.19574 4.20888 4.21941 4.24250 4.26620 Beta virt. eigenvalues -- 4.27212 4.28091 4.31804 4.32047 4.32667 Beta virt. eigenvalues -- 4.34953 4.35066 4.38506 4.38511 4.40508 Beta virt. eigenvalues -- 4.42588 4.43890 4.46400 4.46906 4.48227 Beta virt. eigenvalues -- 4.50553 4.51470 4.52722 4.54512 4.55971 Beta virt. eigenvalues -- 4.57486 4.58727 4.59473 4.61358 4.63080 Beta virt. eigenvalues -- 4.63637 4.64705 4.66662 4.68211 4.70111 Beta virt. eigenvalues -- 4.72931 4.74296 4.76284 4.76975 4.77124 Beta virt. eigenvalues -- 4.77565 4.79584 4.82627 4.83356 4.85086 Beta virt. eigenvalues -- 4.90529 4.92918 4.93432 4.95108 4.96688 Beta virt. eigenvalues -- 4.97978 4.99626 5.00883 5.01769 5.04638 Beta virt. eigenvalues -- 5.05263 5.06633 5.09859 5.10839 5.11781 Beta virt. eigenvalues -- 5.14614 5.15445 5.16629 5.17663 5.18761 Beta virt. eigenvalues -- 5.18924 5.19840 5.22403 5.24006 5.24899 Beta virt. eigenvalues -- 5.27656 5.28004 5.29266 5.31993 5.34483 Beta virt. eigenvalues -- 5.34788 5.37555 5.39879 5.42903 5.46385 Beta virt. eigenvalues -- 5.47782 5.51638 5.54760 5.55405 5.57552 Beta virt. eigenvalues -- 5.60096 5.61075 5.64452 5.69921 5.71452 Beta virt. eigenvalues -- 5.74965 5.78416 5.80466 5.83307 5.86538 Beta virt. eigenvalues -- 5.88256 5.90869 5.93543 5.94750 5.97199 Beta virt. eigenvalues -- 5.99479 6.00796 6.03435 6.05126 6.07093 Beta virt. eigenvalues -- 6.11806 6.14640 6.25075 6.26253 6.27118 Beta virt. eigenvalues -- 6.29348 6.31006 6.34374 6.36269 6.42152 Beta virt. eigenvalues -- 6.43649 6.45076 6.46772 6.48780 6.52373 Beta virt. eigenvalues -- 6.56359 6.58146 6.59355 6.60910 6.66424 Beta virt. eigenvalues -- 6.67810 6.69463 6.70917 6.71675 6.74884 Beta virt. eigenvalues -- 6.76668 6.80381 6.84968 6.86645 6.90268 Beta virt. eigenvalues -- 6.92738 6.95045 6.95817 6.98747 7.02864 Beta virt. eigenvalues -- 7.04736 7.07940 7.09159 7.11503 7.19717 Beta virt. eigenvalues -- 7.21265 7.23864 7.26932 7.28628 7.32237 Beta virt. eigenvalues -- 7.34673 7.41734 7.45759 7.50301 7.64044 Beta virt. eigenvalues -- 7.74242 7.80954 7.83716 7.98041 8.21681 Beta virt. eigenvalues -- 8.33079 8.36598 13.49051 14.91206 15.39413 Beta virt. eigenvalues -- 15.54231 17.39354 17.65412 18.11437 18.46368 Beta virt. eigenvalues -- 19.03992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.403850 0.345454 -0.022026 -0.012738 0.016621 -0.015897 2 C 0.345454 6.134058 0.357530 0.483976 -0.245106 -0.147514 3 H -0.022026 0.357530 0.476322 -0.034101 -0.036957 -0.001718 4 H -0.012738 0.483976 -0.034101 0.430411 -0.032886 -0.012864 5 C 0.016621 -0.245106 -0.036957 -0.032886 5.752209 0.512187 6 H -0.015897 -0.147514 -0.001718 -0.012864 0.512187 0.551999 7 C 0.000617 0.079536 -0.027331 -0.004465 -0.145081 -0.104531 8 H -0.004874 0.017022 0.003418 0.001910 -0.022329 -0.012615 9 H 0.006788 0.030532 0.002221 0.000570 -0.165057 -0.058468 10 C 0.000505 -0.053911 -0.004734 -0.002243 0.143763 0.027192 11 H -0.005238 -0.028714 -0.023281 0.004679 0.010166 0.001503 12 C 0.002014 0.001141 0.004680 -0.000706 -0.032013 0.005837 13 H -0.000116 -0.001670 -0.000265 -0.000151 0.003361 0.000869 14 H 0.000105 0.000337 0.000225 -0.000032 0.000805 -0.000155 15 H 0.000119 0.002348 0.000758 0.000083 -0.000603 0.000381 16 O -0.001962 0.086405 0.021790 0.005281 -0.092781 -0.065522 17 O 0.010234 0.011206 -0.002840 -0.035375 -0.110604 -0.002916 18 H -0.001582 -0.002990 0.000531 -0.000504 -0.002287 0.029075 19 O -0.002789 -0.025316 -0.033968 0.003041 0.026033 -0.002146 20 O 0.001790 0.002234 0.008778 -0.000134 -0.002227 0.000075 7 8 9 10 11 12 1 H 0.000617 -0.004874 0.006788 0.000505 -0.005238 0.002014 2 C 0.079536 0.017022 0.030532 -0.053911 -0.028714 0.001141 3 H -0.027331 0.003418 0.002221 -0.004734 -0.023281 0.004680 4 H -0.004465 0.001910 0.000570 -0.002243 0.004679 -0.000706 5 C -0.145081 -0.022329 -0.165057 0.143763 0.010166 -0.032013 6 H -0.104531 -0.012615 -0.058468 0.027192 0.001503 0.005837 7 C 6.012526 0.339780 0.468418 -0.239204 -0.016298 0.040881 8 H 0.339780 0.414014 -0.001672 -0.020759 0.015525 -0.040786 9 H 0.468418 -0.001672 0.517793 -0.087869 -0.002905 -0.006640 10 C -0.239204 -0.020759 -0.087869 5.890635 0.276931 -0.354000 11 H -0.016298 0.015525 -0.002905 0.276931 0.619571 -0.175689 12 C 0.040881 -0.040786 -0.006640 -0.354000 -0.175689 6.472060 13 H -0.012945 -0.013410 -0.008144 -0.010836 -0.010054 0.391009 14 H 0.002197 0.001876 -0.006571 -0.006562 0.004301 0.400384 15 H -0.013017 -0.003752 0.001892 -0.067090 -0.046040 0.499039 16 O 0.036453 -0.007180 0.027894 -0.013357 -0.029296 0.001262 17 O 0.023949 0.000951 -0.003112 -0.015999 0.004859 -0.001337 18 H -0.009557 0.000031 -0.003266 0.003521 0.001252 -0.000305 19 O 0.032961 -0.003943 0.003964 -0.018321 0.006579 -0.033738 20 O -0.008704 -0.000876 -0.001587 -0.135507 0.070191 0.005711 13 14 15 16 17 18 1 H -0.000116 0.000105 0.000119 -0.001962 0.010234 -0.001582 2 C -0.001670 0.000337 0.002348 0.086405 0.011206 -0.002990 3 H -0.000265 0.000225 0.000758 0.021790 -0.002840 0.000531 4 H -0.000151 -0.000032 0.000083 0.005281 -0.035375 -0.000504 5 C 0.003361 0.000805 -0.000603 -0.092781 -0.110604 -0.002287 6 H 0.000869 -0.000155 0.000381 -0.065522 -0.002916 0.029075 7 C -0.012945 0.002197 -0.013017 0.036453 0.023949 -0.009557 8 H -0.013410 0.001876 -0.003752 -0.007180 0.000951 0.000031 9 H -0.008144 -0.006571 0.001892 0.027894 -0.003112 -0.003266 10 C -0.010836 -0.006562 -0.067090 -0.013357 -0.015999 0.003521 11 H -0.010054 0.004301 -0.046040 -0.029296 0.004859 0.001252 12 C 0.391009 0.400384 0.499039 0.001262 -0.001337 -0.000305 13 H 0.403940 -0.005674 -0.004593 0.000239 -0.000089 0.000046 14 H -0.005674 0.347715 -0.001019 -0.000612 0.000111 -0.000042 15 H -0.004593 -0.001019 0.388187 -0.000646 -0.000100 -0.000046 16 O 0.000239 -0.000612 -0.000646 8.645919 -0.196667 0.033076 17 O -0.000089 0.000111 -0.000100 -0.196667 8.459382 0.178265 18 H 0.000046 -0.000042 -0.000046 0.033076 0.178265 0.619701 19 O 0.018715 -0.004039 -0.008324 0.000163 0.000789 0.000086 20 O 0.006908 -0.002891 -0.015663 0.002160 0.000248 -0.000025 19 20 1 H -0.002789 0.001790 2 C -0.025316 0.002234 3 H -0.033968 0.008778 4 H 0.003041 -0.000134 5 C 0.026033 -0.002227 6 H -0.002146 0.000075 7 C 0.032961 -0.008704 8 H -0.003943 -0.000876 9 H 0.003964 -0.001587 10 C -0.018321 -0.135507 11 H 0.006579 0.070191 12 C -0.033738 0.005711 13 H 0.018715 0.006908 14 H -0.004039 -0.002891 15 H -0.008324 -0.015663 16 O 0.000163 0.002160 17 O 0.000789 0.000248 18 H 0.000086 -0.000025 19 O 8.586363 -0.324195 20 O -0.324195 8.799225 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005700 -0.001236 -0.001244 0.000579 0.001232 -0.000101 2 C -0.001236 -0.002801 0.000976 -0.000832 -0.000137 0.000084 3 H -0.001244 0.000976 0.000591 0.000665 0.001083 -0.000656 4 H 0.000579 -0.000832 0.000665 0.000559 -0.000067 0.000552 5 C 0.001232 -0.000137 0.001083 -0.000067 0.009312 0.001497 6 H -0.000101 0.000084 -0.000656 0.000552 0.001497 -0.002199 7 C -0.001034 0.001303 -0.000107 -0.000599 -0.011499 0.001026 8 H 0.000621 0.001522 0.000320 -0.000177 -0.001949 0.000665 9 H -0.000542 -0.000813 0.000079 -0.000194 0.000778 0.001022 10 C -0.000614 -0.002451 0.000791 0.000851 0.007225 -0.001739 11 H -0.000068 0.001051 -0.000581 -0.000112 -0.001302 0.000112 12 C 0.000040 -0.000350 0.000096 0.000020 -0.001814 -0.000443 13 H 0.000034 -0.000068 -0.000022 0.000000 -0.000068 -0.000014 14 H -0.000045 0.000243 -0.000040 0.000006 -0.000729 -0.000030 15 H 0.000072 -0.000207 0.000053 0.000005 0.000065 -0.000021 16 O -0.000273 0.000084 -0.000066 -0.000297 -0.000021 -0.000254 17 O 0.000272 0.000018 0.000032 0.000076 -0.000764 0.000125 18 H -0.000022 0.000008 0.000008 -0.000022 0.000242 -0.000029 19 O -0.004322 -0.001397 -0.001685 -0.001376 -0.003607 0.000854 20 O 0.002259 0.004328 0.001083 0.000510 -0.002515 -0.000218 7 8 9 10 11 12 1 H -0.001034 0.000621 -0.000542 -0.000614 -0.000068 0.000040 2 C 0.001303 0.001522 -0.000813 -0.002451 0.001051 -0.000350 3 H -0.000107 0.000320 0.000079 0.000791 -0.000581 0.000096 4 H -0.000599 -0.000177 -0.000194 0.000851 -0.000112 0.000020 5 C -0.011499 -0.001949 0.000778 0.007225 -0.001302 -0.001814 6 H 0.001026 0.000665 0.001022 -0.001739 0.000112 -0.000443 7 C 0.025490 -0.004198 -0.001341 -0.021851 -0.004309 0.007660 8 H -0.004198 -0.005816 0.001911 0.002481 -0.002019 0.006014 9 H -0.001341 0.001911 -0.001881 0.000208 0.002079 -0.001208 10 C -0.021851 0.002481 0.000208 0.021710 0.000219 -0.016619 11 H -0.004309 -0.002019 0.002079 0.000219 -0.002859 0.005795 12 C 0.007660 0.006014 -0.001208 -0.016619 0.005795 0.019997 13 H 0.003651 0.001044 -0.000569 -0.000789 0.000676 -0.002627 14 H 0.000111 -0.000555 0.000374 -0.007350 -0.002137 0.007021 15 H 0.000258 0.000687 -0.000310 0.004049 0.002361 -0.002918 16 O 0.000554 0.000204 0.000103 -0.001211 -0.000190 0.000362 17 O 0.000144 -0.000030 -0.000259 0.000804 -0.000192 0.000180 18 H -0.000224 -0.000006 0.000060 -0.000066 0.000026 -0.000026 19 O 0.008960 -0.001984 -0.000013 0.011549 -0.001721 -0.012483 20 O 0.000887 -0.000082 0.000216 0.000980 -0.000259 0.000472 13 14 15 16 17 18 1 H 0.000034 -0.000045 0.000072 -0.000273 0.000272 -0.000022 2 C -0.000068 0.000243 -0.000207 0.000084 0.000018 0.000008 3 H -0.000022 -0.000040 0.000053 -0.000066 0.000032 0.000008 4 H 0.000000 0.000006 0.000005 -0.000297 0.000076 -0.000022 5 C -0.000068 -0.000729 0.000065 -0.000021 -0.000764 0.000242 6 H -0.000014 -0.000030 -0.000021 -0.000254 0.000125 -0.000029 7 C 0.003651 0.000111 0.000258 0.000554 0.000144 -0.000224 8 H 0.001044 -0.000555 0.000687 0.000204 -0.000030 -0.000006 9 H -0.000569 0.000374 -0.000310 0.000103 -0.000259 0.000060 10 C -0.000789 -0.007350 0.004049 -0.001211 0.000804 -0.000066 11 H 0.000676 -0.002137 0.002361 -0.000190 -0.000192 0.000026 12 C -0.002627 0.007021 -0.002918 0.000362 0.000180 -0.000026 13 H -0.000434 0.001920 -0.001011 0.000036 0.000016 -0.000002 14 H 0.001920 -0.000790 0.002041 0.000012 -0.000026 0.000007 15 H -0.001011 0.002041 -0.005006 0.000059 0.000035 -0.000006 16 O 0.000036 0.000012 0.000059 0.000918 -0.000430 0.000198 17 O 0.000016 -0.000026 0.000035 -0.000430 0.000693 -0.000302 18 H -0.000002 0.000007 -0.000006 0.000198 -0.000302 0.000164 19 O 0.000806 0.001899 -0.004422 0.000402 -0.000418 0.000032 20 O -0.002348 -0.000258 0.000814 -0.000198 0.000131 -0.000008 19 20 1 H -0.004322 0.002259 2 C -0.001397 0.004328 3 H -0.001685 0.001083 4 H -0.001376 0.000510 5 C -0.003607 -0.002515 6 H 0.000854 -0.000218 7 C 0.008960 0.000887 8 H -0.001984 -0.000082 9 H -0.000013 0.000216 10 C 0.011549 0.000980 11 H -0.001721 -0.000259 12 C -0.012483 0.000472 13 H 0.000806 -0.002348 14 H 0.001899 -0.000258 15 H -0.004422 0.000814 16 O 0.000402 -0.000198 17 O -0.000418 0.000131 18 H 0.000032 -0.000008 19 O 0.463749 -0.166061 20 O -0.166061 0.866371 Mulliken charges and spin densities: 1 2 1 H 0.279124 0.001308 2 C -1.046556 -0.000675 3 H 0.310965 0.001376 4 H 0.206249 0.000146 5 C 0.422788 -0.003038 6 H 0.295228 0.000234 7 C -0.456184 0.004884 8 H 0.337668 -0.001345 9 H 0.285217 -0.000301 10 C 0.687844 -0.001823 11 H 0.321958 -0.003433 12 C -1.178805 0.009168 13 H 0.242860 0.000230 14 H 0.269540 0.001675 15 H 0.268084 -0.003404 16 O -0.452619 -0.000008 17 O -0.320955 0.000105 18 H 0.155020 0.000032 19 O -0.221916 0.288764 20 O -0.405511 0.706104 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.250218 0.002155 5 C 0.718017 -0.002805 7 C 0.166700 0.003238 10 C 1.009802 -0.005255 12 C -0.398321 0.007670 16 O -0.452619 -0.000008 17 O -0.165935 0.000138 19 O -0.221916 0.288764 20 O -0.405511 0.706104 Electronic spatial extent (au): = 1508.1457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7740 Y= -2.6716 Z= 2.1235 Tot= 3.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9382 YY= -54.2928 ZZ= -55.1629 XY= 2.1692 XZ= 1.8981 YZ= 0.4816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1402 YY= 0.5052 ZZ= -0.3649 XY= 2.1692 XZ= 1.8981 YZ= 0.4816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.3074 YYY= -2.4797 ZZZ= -1.6452 XYY= 10.8257 XXY= -27.9317 XXZ= 6.9826 XZZ= -1.0992 YZZ= 0.6167 YYZ= -1.4790 XYZ= -1.3450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.9849 YYYY= -422.4210 ZZZZ= -195.3924 XXXY= -62.0298 XXXZ= -6.1759 YYYX= -19.4551 YYYZ= 1.9579 ZZZX= -3.7180 ZZZY= -0.2563 XXYY= -269.0261 XXZZ= -249.3378 YYZZ= -102.7655 XXYZ= 9.7468 YYXZ= -5.5644 ZZXY= -5.9148 N-N= 4.972314603773D+02 E-N=-2.161481593749D+03 KE= 4.950186742000D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.51335 0.18318 0.17124 2 C(13) 0.00021 0.23746 0.08473 0.07921 3 H(1) 0.00009 0.42220 0.15065 0.14083 4 H(1) 0.00021 0.91731 0.32732 0.30598 5 C(13) -0.00029 -0.32740 -0.11682 -0.10921 6 H(1) -0.00001 -0.03851 -0.01374 -0.01285 7 C(13) 0.00012 0.13579 0.04845 0.04530 8 H(1) -0.00022 -0.96440 -0.34412 -0.32169 9 H(1) -0.00029 -1.31252 -0.46834 -0.43781 10 C(13) -0.01041 -11.70029 -4.17495 -3.90280 11 H(1) 0.00287 12.81334 4.57212 4.27407 12 C(13) 0.00613 6.89341 2.45974 2.29939 13 H(1) -0.00019 -0.85310 -0.30441 -0.28456 14 H(1) -0.00004 -0.18027 -0.06433 -0.06013 15 H(1) -0.00030 -1.33213 -0.47534 -0.44435 16 O(17) 0.00054 -0.32487 -0.11592 -0.10836 17 O(17) 0.00010 -0.06114 -0.02182 -0.02040 18 H(1) 0.00001 0.03136 0.01119 0.01046 19 O(17) 0.04061 -24.61974 -8.78494 -8.21226 20 O(17) 0.03957 -23.98616 -8.55886 -8.00092 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003763 -0.002458 -0.001306 2 Atom 0.006520 -0.003322 -0.003198 3 Atom 0.010076 -0.004850 -0.005226 4 Atom 0.002852 -0.001364 -0.001488 5 Atom 0.004155 -0.002018 -0.002137 6 Atom 0.001929 -0.001133 -0.000795 7 Atom 0.002079 -0.000239 -0.001840 8 Atom 0.000093 -0.002197 0.002104 9 Atom 0.000343 0.001344 -0.001688 10 Atom -0.001591 0.011350 -0.009759 11 Atom 0.002764 0.002845 -0.005609 12 Atom -0.000545 0.014538 -0.013993 13 Atom -0.004292 0.006470 -0.002178 14 Atom -0.002300 0.005953 -0.003653 15 Atom -0.006273 0.013147 -0.006875 16 Atom 0.002423 -0.000609 -0.001814 17 Atom 0.001817 -0.000817 -0.001000 18 Atom 0.001016 -0.000410 -0.000606 19 Atom 0.731189 -0.136178 -0.595011 20 Atom 1.317209 -0.263567 -1.053642 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002832 0.003970 0.001472 2 Atom 0.001553 0.001412 0.000283 3 Atom 0.004096 -0.001136 -0.000770 4 Atom 0.000968 0.000591 0.000092 5 Atom -0.002290 0.001831 -0.000577 6 Atom -0.000971 0.001432 -0.000441 7 Atom -0.006062 0.005036 -0.003639 8 Atom -0.003631 0.006057 -0.004833 9 Atom -0.003251 0.001502 -0.001731 10 Atom -0.011235 0.002308 0.001436 11 Atom -0.013167 -0.005474 0.006828 12 Atom 0.015061 0.007100 0.005716 13 Atom 0.002455 -0.001622 -0.005061 14 Atom -0.001982 -0.000073 0.001058 15 Atom 0.003956 0.002355 0.002235 16 Atom -0.002256 -0.000043 -0.000344 17 Atom -0.000718 -0.000021 0.000140 18 Atom -0.000556 -0.000029 0.000003 19 Atom 0.990096 -0.652987 -0.396211 20 Atom 1.866984 -1.141994 -0.728316 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.909 -0.681 -0.637 -0.5016 0.7821 0.3698 1 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 -0.2366 -0.5352 0.8109 Bcc 0.0070 3.742 1.335 1.248 0.8321 0.3192 0.4535 Baa -0.0036 -0.481 -0.172 -0.160 -0.0984 0.9392 -0.3288 2 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 -0.1815 0.3079 0.9339 Bcc 0.0070 0.934 0.333 0.312 0.9785 0.1516 0.1402 Baa -0.0062 -3.285 -1.172 -1.096 -0.1819 0.8554 0.4849 3 H(1) Bbb -0.0051 -2.705 -0.965 -0.902 0.1881 -0.4538 0.8711 Bcc 0.0112 5.991 2.138 1.998 0.9652 0.2496 -0.0783 Baa -0.0016 -0.857 -0.306 -0.286 -0.2424 0.7189 0.6515 4 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 0.0455 -0.6623 0.7478 Bcc 0.0031 1.676 0.598 0.559 0.9691 0.2109 0.1279 Baa -0.0028 -0.373 -0.133 -0.124 0.3479 0.9234 -0.1624 5 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 -0.1787 0.2353 0.9554 Bcc 0.0054 0.725 0.259 0.242 0.9204 -0.3033 0.2469 Baa -0.0014 -0.767 -0.274 -0.256 -0.0567 0.7593 0.6482 6 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.4585 -0.5966 0.6587 Bcc 0.0028 1.510 0.539 0.504 0.8869 -0.2599 0.3820 Baa -0.0055 -0.740 -0.264 -0.247 0.7157 0.4599 -0.5256 7 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 0.0835 0.6908 0.7182 Bcc 0.0103 1.378 0.492 0.460 0.6934 -0.5579 0.4560 Baa -0.0054 -2.889 -1.031 -0.964 -0.2867 0.6841 0.6707 8 H(1) Bbb -0.0048 -2.544 -0.908 -0.849 0.7675 0.5830 -0.2665 Bcc 0.0102 5.433 1.939 1.812 0.5733 -0.4384 0.6922 Baa -0.0025 -1.326 -0.473 -0.442 -0.4207 0.0524 0.9057 9 H(1) Bbb -0.0024 -1.303 -0.465 -0.435 0.6663 0.6953 0.2693 Bcc 0.0049 2.629 0.938 0.877 -0.6156 0.7168 -0.3274 Baa -0.0118 -1.579 -0.563 -0.527 -0.5131 -0.2994 0.8045 10 C(13) Bbb -0.0061 -0.816 -0.291 -0.272 0.6976 0.4007 0.5940 Bcc 0.0178 2.395 0.854 0.799 -0.5002 0.8659 0.0032 Baa -0.0107 -5.735 -2.046 -1.913 0.5641 0.7352 -0.3758 11 H(1) Bbb -0.0083 -4.427 -1.580 -1.477 0.4987 0.0594 0.8647 Bcc 0.0190 10.162 3.626 3.390 -0.6581 0.6753 0.3331 Baa -0.0171 -2.291 -0.818 -0.764 -0.4235 0.0381 0.9051 12 C(13) Bbb -0.0086 -1.159 -0.414 -0.387 0.7355 -0.5688 0.3681 Bcc 0.0257 3.450 1.231 1.151 0.5288 0.8216 0.2128 Baa -0.0052 -2.769 -0.988 -0.924 0.8234 0.0710 0.5630 13 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.5280 0.4591 0.7145 Bcc 0.0094 5.026 1.793 1.677 0.2077 0.8856 -0.4155 Baa -0.0038 -2.020 -0.721 -0.674 -0.1288 -0.1330 0.9827 14 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9672 0.2021 0.1541 Bcc 0.0065 3.474 1.240 1.159 -0.2191 0.9703 0.1026 Baa -0.0090 -4.800 -1.713 -1.601 -0.6952 0.0518 0.7169 15 H(1) Bbb -0.0053 -2.806 -1.001 -0.936 0.6900 -0.2316 0.6858 Bcc 0.0143 7.607 2.714 2.537 0.2016 0.9714 0.1252 Baa -0.0021 0.155 0.055 0.052 0.3176 0.6284 0.7101 16 O(17) Bbb -0.0015 0.108 0.038 0.036 -0.3490 -0.6188 0.7037 Bcc 0.0036 -0.262 -0.094 -0.088 0.8817 -0.4713 0.0228 Baa -0.0011 0.082 0.029 0.027 -0.1622 -0.6870 0.7084 17 O(17) Bbb -0.0009 0.063 0.022 0.021 0.1881 0.6832 0.7056 Bcc 0.0020 -0.145 -0.052 -0.048 0.9687 -0.2477 -0.0184 Baa -0.0006 -0.326 -0.116 -0.109 0.1977 0.5362 0.8206 18 H(1) Bbb -0.0006 -0.318 -0.114 -0.106 0.2581 0.7791 -0.5713 Bcc 0.0012 0.644 0.230 0.215 0.9457 -0.3248 -0.0156 Baa -0.8632 62.461 22.288 20.835 0.4174 -0.0749 0.9056 19 O(17) Bbb -0.7760 56.154 20.037 18.731 -0.4421 0.8540 0.2744 Bcc 1.6393 -118.616 -42.325 -39.566 0.7939 0.5149 -0.3233 Baa -1.5255 110.387 39.389 36.821 0.5645 -0.4275 0.7061 20 O(17) Bbb -1.4805 107.125 38.225 35.733 -0.2337 0.7377 0.6334 Bcc 3.0060 -217.512 -77.614 -72.554 0.7917 0.5226 -0.3165 --------------------------------------------------------------------------------- 1\1\GINC-NODE135\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.7519947 637,2.0060562235,1.2620972973\C,1.2011074042,1.5129779752,0.400315344\ H,0.5931985909,1.735205978,-0.4754897877\H,2.1960027322,1.9222674737,0 .2428034079\C,1.2831107952,0.0177138302,0.642809715\H,1.9571062992,-0. 1801045882,1.483633589\C,-0.0503320494,-0.6612655738,0.9377985568\H,-0 .4144141316,-0.3137443173,1.9067299784\H,0.128073168,-1.7327427461,1.0 337843396\C,-1.147763281,-0.4476731292,-0.0940324872\H,-0.7382204551,- 0.3063059762,-1.0932184791\C,-2.1939785483,-1.5412055207,-0.0911923583 \H,-2.5933379884,-1.6911868831,0.912623123\H,-1.7464018816,-2.47466831 51,-0.430730069\H,-3.0099355386,-1.2830679502,-0.7633514727\O,1.781965 0956,-0.6825742243,-0.4977644558\O,3.0992785982,-0.2214085294,-0.77463 50251\H,3.6242632466,-0.9814429385,-0.5047960065\O,-1.790653229,0.8188 103557,0.2611657263\O,-2.5074615908,1.294687856,-0.7120539358\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8642481\S2=0.754618\S2-1=0.\S2A=0. 750014\RMSD=6.340e-09\RMSF=1.484e-05\Dipole=0.6939608,-1.0663054,0.819 2886\Quadrupole=-0.0208043,0.3254751,-0.3046708,1.613888,1.4234721,0.3 206726\PG=C01 [X(C5H11O4)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 2 days 10 hours 11 minutes 52.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:04:44 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r052.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.7519947637,2.0060562235,1.2620972973 C,0,1.2011074042,1.5129779752,0.400315344 H,0,0.5931985909,1.735205978,-0.4754897877 H,0,2.1960027322,1.9222674737,0.2428034079 C,0,1.2831107952,0.0177138302,0.642809715 H,0,1.9571062992,-0.1801045882,1.483633589 C,0,-0.0503320494,-0.6612655738,0.9377985568 H,0,-0.4144141316,-0.3137443173,1.9067299784 H,0,0.128073168,-1.7327427461,1.0337843396 C,0,-1.147763281,-0.4476731292,-0.0940324872 H,0,-0.7382204551,-0.3063059762,-1.0932184791 C,0,-2.1939785483,-1.5412055207,-0.0911923583 H,0,-2.5933379884,-1.6911868831,0.912623123 H,0,-1.7464018816,-2.4746683151,-0.430730069 H,0,-3.0099355386,-1.2830679502,-0.7633514727 O,0,1.7819650956,-0.6825742243,-0.4977644558 O,0,3.0992785982,-0.2214085294,-0.7746350251 H,0,3.6242632466,-0.9814429385,-0.5047960065 O,0,-1.790653229,0.8188103557,0.2611657263 O,0,-2.5074615908,1.294687856,-0.7120539358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0956 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5252 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5214 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5134 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4641 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4229 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9623 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.299 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2762 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.745 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.99 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5099 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0918 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1657 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.5052 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.99 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.9924 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.0007 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0261 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.9771 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7525 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.1449 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.9114 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.8091 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.46 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.4007 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6666 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.3247 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.8817 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.8226 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9876 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.7259 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7448 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5427 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2297 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6284 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.059 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5891 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.6518 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2168 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1755 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -64.1793 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 57.6107 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 176.0115 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 175.9547 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -62.2553 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 56.1455 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 55.6809 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 177.4709 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -64.1283 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -67.6978 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 176.667 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 54.7617 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 54.9034 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -60.7318 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 177.3629 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 169.4971 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 53.862 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -68.0433 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 61.4199 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -59.2515 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -173.8272 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 29.8043 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 155.808 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -85.1034 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 152.4182 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -81.5781 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 37.5105 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -91.965 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 34.0387 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 153.1273 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.7643 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -67.0307 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.5425 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 179.2158 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 59.4208 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -60.006 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -64.6761 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 175.5289 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 56.1021 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 163.5662 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 44.8275 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -74.3534 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 108.2875 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.751995 2.006056 1.262097 2 6 0 1.201107 1.512978 0.400315 3 1 0 0.593199 1.735206 -0.475490 4 1 0 2.196003 1.922267 0.242803 5 6 0 1.283111 0.017714 0.642810 6 1 0 1.957106 -0.180105 1.483634 7 6 0 -0.050332 -0.661266 0.937799 8 1 0 -0.414414 -0.313744 1.906730 9 1 0 0.128073 -1.732743 1.033784 10 6 0 -1.147763 -0.447673 -0.094032 11 1 0 -0.738220 -0.306306 -1.093218 12 6 0 -2.193979 -1.541206 -0.091192 13 1 0 -2.593338 -1.691187 0.912623 14 1 0 -1.746402 -2.474668 -0.430730 15 1 0 -3.009936 -1.283068 -0.763351 16 8 0 1.781965 -0.682574 -0.497764 17 8 0 3.099279 -0.221409 -0.774635 18 1 0 3.624263 -0.981443 -0.504796 19 8 0 -1.790653 0.818810 0.261166 20 8 0 -2.507462 1.294688 -0.712054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.765725 1.089024 0.000000 4 H 1.769503 1.087265 1.766329 0.000000 5 C 2.149211 1.517018 2.162487 2.149582 0.000000 6 H 2.506127 2.147473 3.060527 2.452896 1.095622 7 C 2.804194 2.565604 2.855625 3.493377 1.525156 8 H 2.675357 2.866376 3.299765 3.818727 2.142183 9 H 3.797370 3.476692 3.810632 4.273299 2.133324 10 C 3.386585 3.099311 2.818052 4.112280 2.582377 11 H 3.621501 3.049825 2.514366 3.919332 2.684132 12 C 4.805540 4.593063 4.318670 5.601708 3.880611 13 H 4.998299 4.992689 4.880680 6.036845 4.244997 14 H 5.402272 5.027899 4.816511 5.943841 4.067235 15 H 5.391929 5.186991 4.709078 6.195831 4.701018 16 O 3.374416 2.442211 2.694313 2.739538 1.428345 17 O 3.823561 2.826952 3.193472 2.538983 2.316203 18 H 4.505218 3.593473 4.070429 3.321200 2.792187 19 O 2.979341 3.074388 2.658043 4.136590 3.199286 20 O 3.876516 3.877950 3.140718 4.840267 4.223122 6 7 8 9 10 6 H 0.000000 7 C 2.135242 0.000000 8 H 2.412671 1.091858 0.000000 9 H 2.440986 1.090461 1.752108 0.000000 10 C 3.492970 1.521398 2.135132 2.133339 0.000000 11 H 3.731070 2.173526 3.017382 2.703577 1.089074 12 C 4.643725 2.535417 2.943672 2.587312 1.513403 13 H 4.828661 2.743766 2.762844 2.724424 2.156239 14 H 4.758759 2.835128 3.450725 2.491769 2.140197 15 H 5.562102 3.469842 3.847812 3.644037 2.147919 16 O 2.051606 2.327790 3.277455 2.486736 2.966730 17 O 2.531016 3.611918 4.420891 3.792436 4.307178 18 H 2.715770 3.960586 4.751020 3.892946 4.819323 19 O 4.066689 2.382682 2.425819 3.284642 1.464054 20 O 5.189260 3.547570 3.718324 4.377137 2.294897 11 12 13 14 15 11 H 0.000000 12 C 2.155984 0.000000 13 H 3.063129 1.090701 0.000000 14 H 2.481354 1.089479 1.770803 0.000000 15 H 2.494708 1.088218 1.774544 1.768351 0.000000 16 O 2.616769 4.087869 4.706354 3.957963 4.836677 17 O 3.851636 5.497957 6.116614 5.355004 6.200786 18 H 4.453461 5.859722 6.416493 5.574877 6.646083 19 O 2.051306 2.420021 2.714551 3.365662 2.637077 20 O 2.416336 2.919937 3.400353 3.855697 2.626773 16 17 18 19 20 16 O 0.000000 17 O 1.422901 0.000000 18 H 1.866396 0.962328 0.000000 19 O 3.948890 5.105524 5.757511 0.000000 20 O 4.728072 5.808442 6.543835 1.299011 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.707171 2.029193 1.250993 2 6 0 1.174676 1.537033 0.398517 3 1 0 0.575450 1.744993 -0.486726 4 1 0 2.165712 1.959392 0.251529 5 6 0 1.274527 0.044668 0.651931 6 1 0 1.939950 -0.138171 1.502912 7 6 0 -0.053023 -0.651276 0.933665 8 1 0 -0.434891 -0.302762 1.895366 9 1 0 0.139188 -1.719475 1.039072 10 6 0 -1.139472 -0.459901 -0.114027 11 1 0 -0.718648 -0.319134 -1.108599 12 6 0 -2.170093 -1.568139 -0.117864 13 1 0 -2.580676 -1.717345 0.881529 14 1 0 -1.704888 -2.497307 -0.445270 15 1 0 -2.980556 -1.325925 -0.802481 16 8 0 1.798414 -0.655756 -0.477280 17 8 0 3.112670 -0.177712 -0.739676 18 1 0 3.644677 -0.928472 -0.457888 19 8 0 -1.804862 0.799574 0.224250 20 8 0 -2.515245 1.258982 -0.761514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7167190 0.8976604 0.7837065 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 497.2434267032 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 = 497.2314603773 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r052.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864248142 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.82593596D+02 **** Warning!!: The largest beta MO coefficient is 0.84612953D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.28D+01 1.01D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.04D+00 3.23D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.44D-01 8.77D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.55D-03 8.72D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.39D-05 7.65D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 8.29D-07 8.42D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.16D-09 7.48D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-10 9.13D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-12 8.11D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 8.48D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-15 2.38D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 8.57D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-15 3.99D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.18D-15 7.40D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-15 7.75D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-15 3.56D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 6.42D-15 4.60D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 8.17D-15 7.24D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-14 9.80D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-15 3.98D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 9.26D-15 6.17D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 6.24D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 6.02D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 6.27D-15 5.19D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 4.41D-15 5.38D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-15 4.93D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 5.11D-15 4.39D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 5.61D-15 3.83D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 8.13D-15 6.20D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-15 5.00D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-14 6.26D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-15 2.68D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 5.48D-15 4.64D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 9.63D-15 4.88D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 6.00D-15 4.53D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 7.81D-15 4.35D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 4.05D-15 3.75D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 6.80D-15 4.68D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 8.42D-15 6.44D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 6.99D-15 4.89D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 6.49D-15 4.06D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 9.81D-15 6.53D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 6.32D-15 3.97D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 7.83D-15 4.52D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 8.02D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 5.81D-15 4.26D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 7.34D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.23D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 4.90D-15 3.76D-09. 2 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 586 with 63 vectors. Isotropic polarizability for W= 0.000000 83.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37057 -19.31915 -19.31847 -19.31642 -10.35747 Alpha occ. eigenvalues -- -10.35220 -10.30565 -10.29002 -10.27555 -1.30602 Alpha occ. eigenvalues -- -1.24321 -1.03018 -0.99085 -0.88434 -0.85482 Alpha occ. eigenvalues -- -0.80298 -0.72488 -0.68684 -0.63679 -0.61612 Alpha occ. eigenvalues -- -0.59954 -0.59496 -0.57502 -0.55924 -0.52640 Alpha occ. eigenvalues -- -0.50971 -0.49452 -0.49018 -0.48034 -0.47828 Alpha occ. eigenvalues -- -0.46060 -0.44041 -0.42280 -0.39550 -0.36551 Alpha occ. eigenvalues -- -0.36306 -0.35994 Alpha virt. eigenvalues -- 0.02543 0.03446 0.03764 0.04301 0.05269 Alpha virt. eigenvalues -- 0.05604 0.05826 0.06180 0.06895 0.07983 Alpha virt. eigenvalues -- 0.08198 0.09797 0.10146 0.10475 0.11258 Alpha virt. eigenvalues -- 0.11588 0.12145 0.12632 0.12928 0.13316 Alpha virt. eigenvalues -- 0.13986 0.14180 0.14364 0.14745 0.15093 Alpha virt. eigenvalues -- 0.15391 0.15968 0.16382 0.17322 0.17928 Alpha virt. eigenvalues -- 0.18759 0.19041 0.19688 0.20160 0.20179 Alpha virt. eigenvalues -- 0.20469 0.21702 0.22075 0.22362 0.22643 Alpha virt. eigenvalues -- 0.23345 0.23720 0.24325 0.24474 0.25550 Alpha virt. eigenvalues -- 0.25585 0.26348 0.27493 0.27602 0.27829 Alpha virt. eigenvalues -- 0.28054 0.28855 0.29338 0.30130 0.30525 Alpha virt. eigenvalues -- 0.31284 0.32489 0.33026 0.33132 0.33415 Alpha virt. eigenvalues -- 0.34046 0.34625 0.34753 0.34862 0.35085 Alpha virt. eigenvalues -- 0.35988 0.36756 0.37020 0.37480 0.38291 Alpha virt. eigenvalues -- 0.38735 0.38750 0.39585 0.39952 0.40385 Alpha virt. eigenvalues -- 0.40674 0.41180 0.41330 0.41871 0.42005 Alpha virt. eigenvalues -- 0.42837 0.43376 0.44364 0.44602 0.44948 Alpha virt. eigenvalues -- 0.45601 0.45789 0.46306 0.46628 0.47642 Alpha virt. eigenvalues -- 0.48125 0.48335 0.48788 0.49238 0.49715 Alpha virt. eigenvalues -- 0.50413 0.51119 0.51610 0.51979 0.52324 Alpha virt. eigenvalues -- 0.52690 0.53194 0.54315 0.55015 0.55274 Alpha virt. eigenvalues -- 0.55895 0.56090 0.57311 0.57514 0.58779 Alpha virt. eigenvalues -- 0.59690 0.60228 0.60454 0.60986 0.61657 Alpha virt. eigenvalues -- 0.62185 0.62386 0.62760 0.63803 0.65385 Alpha virt. eigenvalues -- 0.65546 0.65994 0.66830 0.68402 0.68885 Alpha virt. eigenvalues -- 0.70378 0.71516 0.71827 0.72621 0.73364 Alpha virt. eigenvalues -- 0.73865 0.74603 0.74830 0.75719 0.76405 Alpha virt. eigenvalues -- 0.77205 0.78079 0.78507 0.79386 0.79524 Alpha virt. eigenvalues -- 0.80397 0.81346 0.81999 0.82760 0.83215 Alpha virt. eigenvalues -- 0.83820 0.84136 0.84466 0.85052 0.86133 Alpha virt. eigenvalues -- 0.86838 0.87797 0.88191 0.88718 0.89030 Alpha virt. eigenvalues -- 0.89334 0.90258 0.90594 0.91267 0.91640 Alpha virt. eigenvalues -- 0.91846 0.92461 0.94218 0.95139 0.95394 Alpha virt. eigenvalues -- 0.95629 0.96121 0.97042 0.97427 0.98012 Alpha virt. eigenvalues -- 0.98400 0.98480 0.99247 0.99952 1.00904 Alpha virt. eigenvalues -- 1.01319 1.02370 1.03021 1.03197 1.03702 Alpha virt. eigenvalues -- 1.04443 1.04975 1.05437 1.06084 1.07138 Alpha virt. eigenvalues -- 1.07619 1.08589 1.09203 1.10492 1.10961 Alpha virt. eigenvalues -- 1.11811 1.12199 1.12823 1.14006 1.14754 Alpha virt. eigenvalues -- 1.15274 1.15705 1.16297 1.17740 1.18200 Alpha virt. eigenvalues -- 1.18574 1.19669 1.20586 1.21113 1.21773 Alpha virt. eigenvalues -- 1.22487 1.23230 1.23428 1.25048 1.25704 Alpha virt. eigenvalues -- 1.26521 1.27726 1.27948 1.29743 1.29866 Alpha virt. eigenvalues -- 1.30737 1.32247 1.32937 1.33974 1.34947 Alpha virt. eigenvalues -- 1.35097 1.35863 1.36514 1.37281 1.38324 Alpha virt. eigenvalues -- 1.39006 1.39840 1.39967 1.41306 1.41815 Alpha virt. eigenvalues -- 1.42668 1.43699 1.45257 1.45346 1.45802 Alpha virt. eigenvalues -- 1.46238 1.47858 1.48160 1.48743 1.50425 Alpha virt. eigenvalues -- 1.51497 1.51832 1.52045 1.52831 1.54125 Alpha virt. eigenvalues -- 1.54279 1.55077 1.55724 1.56542 1.56675 Alpha virt. eigenvalues -- 1.57494 1.58350 1.58768 1.59507 1.59568 Alpha virt. eigenvalues -- 1.60980 1.62691 1.63621 1.64153 1.64542 Alpha virt. eigenvalues -- 1.64982 1.66687 1.67210 1.67314 1.68207 Alpha virt. eigenvalues -- 1.69054 1.69904 1.71068 1.71610 1.72286 Alpha virt. eigenvalues -- 1.72913 1.74335 1.75702 1.76447 1.77200 Alpha virt. eigenvalues -- 1.77971 1.78683 1.80158 1.81415 1.81769 Alpha virt. eigenvalues -- 1.82911 1.83355 1.84111 1.85252 1.85464 Alpha virt. eigenvalues -- 1.86272 1.86801 1.87306 1.88011 1.88940 Alpha virt. eigenvalues -- 1.90186 1.91132 1.92828 1.94821 1.95444 Alpha virt. eigenvalues -- 1.95637 1.96904 1.97540 1.97713 1.99220 Alpha virt. eigenvalues -- 2.00362 2.01129 2.04165 2.04909 2.05829 Alpha virt. eigenvalues -- 2.07143 2.07849 2.08687 2.10140 2.11115 Alpha virt. eigenvalues -- 2.11976 2.12132 2.12990 2.13412 2.15312 Alpha virt. eigenvalues -- 2.15671 2.17288 2.18352 2.19183 2.19310 Alpha virt. eigenvalues -- 2.21071 2.22445 2.22779 2.24501 2.25466 Alpha virt. eigenvalues -- 2.25833 2.27256 2.28886 2.30636 2.31087 Alpha virt. eigenvalues -- 2.32676 2.33552 2.34125 2.35155 2.35982 Alpha virt. eigenvalues -- 2.37455 2.38740 2.38958 2.39894 2.41772 Alpha virt. eigenvalues -- 2.43777 2.44837 2.46186 2.46797 2.47728 Alpha virt. eigenvalues -- 2.47858 2.50660 2.51191 2.54012 2.56019 Alpha virt. eigenvalues -- 2.57929 2.58832 2.60690 2.61433 2.62977 Alpha virt. eigenvalues -- 2.64879 2.66905 2.67946 2.68837 2.71312 Alpha virt. eigenvalues -- 2.72332 2.74513 2.75636 2.77535 2.77838 Alpha virt. eigenvalues -- 2.80307 2.82265 2.85585 2.87543 2.87755 Alpha virt. eigenvalues -- 2.91945 2.92543 2.94792 2.97524 2.99761 Alpha virt. eigenvalues -- 3.00921 3.01955 3.03700 3.06030 3.09934 Alpha virt. eigenvalues -- 3.11299 3.13745 3.14823 3.16490 3.19151 Alpha virt. eigenvalues -- 3.20943 3.21884 3.25307 3.26871 3.28288 Alpha virt. eigenvalues -- 3.28889 3.30525 3.32269 3.33041 3.34730 Alpha virt. eigenvalues -- 3.37410 3.38434 3.40672 3.42357 3.44108 Alpha virt. eigenvalues -- 3.45128 3.45767 3.46535 3.48267 3.49486 Alpha virt. eigenvalues -- 3.50891 3.51930 3.52818 3.53509 3.54756 Alpha virt. eigenvalues -- 3.56376 3.58315 3.59160 3.59735 3.62434 Alpha virt. eigenvalues -- 3.63107 3.64108 3.65215 3.66364 3.67755 Alpha virt. eigenvalues -- 3.68190 3.69912 3.70962 3.73081 3.73539 Alpha virt. eigenvalues -- 3.75066 3.76256 3.77428 3.78078 3.78989 Alpha virt. eigenvalues -- 3.80994 3.81832 3.83115 3.85859 3.87414 Alpha virt. eigenvalues -- 3.89507 3.90549 3.92336 3.93539 3.94596 Alpha virt. eigenvalues -- 3.94946 3.96203 3.98556 4.00360 4.02125 Alpha virt. eigenvalues -- 4.03855 4.04490 4.05129 4.05859 4.07035 Alpha virt. eigenvalues -- 4.08170 4.09679 4.10411 4.11022 4.13008 Alpha virt. eigenvalues -- 4.13981 4.15366 4.15710 4.17140 4.19501 Alpha virt. eigenvalues -- 4.20771 4.21811 4.24161 4.26425 4.27151 Alpha virt. eigenvalues -- 4.28044 4.31497 4.31836 4.32494 4.34253 Alpha virt. eigenvalues -- 4.34898 4.37623 4.38426 4.40406 4.42524 Alpha virt. eigenvalues -- 4.43634 4.46010 4.46833 4.47995 4.50048 Alpha virt. eigenvalues -- 4.51444 4.52644 4.54032 4.54879 4.57164 Alpha virt. eigenvalues -- 4.58642 4.59419 4.61265 4.62921 4.63198 Alpha virt. eigenvalues -- 4.64517 4.66608 4.68013 4.69714 4.72703 Alpha virt. eigenvalues -- 4.73954 4.75742 4.76719 4.76926 4.77476 Alpha virt. eigenvalues -- 4.79506 4.82400 4.83240 4.84965 4.90038 Alpha virt. eigenvalues -- 4.92832 4.93396 4.94905 4.96619 4.97868 Alpha virt. eigenvalues -- 4.99501 5.00844 5.01740 5.04618 5.05203 Alpha virt. eigenvalues -- 5.06540 5.09672 5.10773 5.11750 5.14520 Alpha virt. eigenvalues -- 5.15311 5.16537 5.17576 5.18640 5.18865 Alpha virt. eigenvalues -- 5.19814 5.22377 5.23959 5.24866 5.27520 Alpha virt. eigenvalues -- 5.27986 5.29225 5.31886 5.34438 5.34740 Alpha virt. eigenvalues -- 5.37519 5.39824 5.42887 5.46286 5.47748 Alpha virt. eigenvalues -- 5.51588 5.54711 5.55391 5.57484 5.60021 Alpha virt. eigenvalues -- 5.61013 5.64422 5.69767 5.71407 5.74880 Alpha virt. eigenvalues -- 5.78227 5.80235 5.82559 5.86354 5.88057 Alpha virt. eigenvalues -- 5.90436 5.93332 5.94250 5.96620 5.99342 Alpha virt. eigenvalues -- 5.99823 6.03186 6.04033 6.06970 6.11385 Alpha virt. eigenvalues -- 6.14554 6.22260 6.24625 6.26276 6.26794 Alpha virt. eigenvalues -- 6.29094 6.34103 6.35099 6.41780 6.42940 Alpha virt. eigenvalues -- 6.44270 6.46422 6.48569 6.50123 6.55499 Alpha virt. eigenvalues -- 6.57554 6.59263 6.60773 6.64346 6.67581 Alpha virt. eigenvalues -- 6.68876 6.69493 6.71008 6.73230 6.76535 Alpha virt. eigenvalues -- 6.79817 6.80445 6.81356 6.90151 6.91964 Alpha virt. eigenvalues -- 6.94386 6.95562 6.98182 7.00737 7.02891 Alpha virt. eigenvalues -- 7.05909 7.09044 7.11211 7.16925 7.20748 Alpha virt. eigenvalues -- 7.21252 7.25982 7.28349 7.29707 7.34543 Alpha virt. eigenvalues -- 7.40167 7.45498 7.47533 7.64006 7.74224 Alpha virt. eigenvalues -- 7.80690 7.82964 7.96770 8.21679 8.32041 Alpha virt. eigenvalues -- 8.36590 13.46216 14.91063 15.39271 15.53132 Alpha virt. eigenvalues -- 17.39349 17.65401 18.11431 18.46364 19.03985 Beta occ. eigenvalues -- -19.36160 -19.31847 -19.31642 -19.30241 -10.35781 Beta occ. eigenvalues -- -10.35220 -10.30564 -10.28974 -10.27554 -1.27756 Beta occ. eigenvalues -- -1.24319 -1.02964 -0.96696 -0.87320 -0.84802 Beta occ. eigenvalues -- -0.80258 -0.71939 -0.68480 -0.63178 -0.60493 Beta occ. eigenvalues -- -0.59172 -0.58185 -0.56195 -0.53684 -0.51904 Beta occ. eigenvalues -- -0.50637 -0.49102 -0.48329 -0.47949 -0.46693 Beta occ. eigenvalues -- -0.45410 -0.43413 -0.41620 -0.39539 -0.36194 Beta occ. eigenvalues -- -0.34614 Beta virt. eigenvalues -- -0.02935 0.02544 0.03474 0.03775 0.04336 Beta virt. eigenvalues -- 0.05293 0.05648 0.05857 0.06245 0.06934 Beta virt. eigenvalues -- 0.08062 0.08283 0.09815 0.10156 0.10512 Beta virt. eigenvalues -- 0.11288 0.11628 0.12179 0.12686 0.12955 Beta virt. eigenvalues -- 0.13368 0.14065 0.14305 0.14403 0.14797 Beta virt. eigenvalues -- 0.15130 0.15435 0.16013 0.16419 0.17469 Beta virt. eigenvalues -- 0.17967 0.18804 0.19095 0.19835 0.20291 Beta virt. eigenvalues -- 0.20312 0.20529 0.21709 0.22369 0.22553 Beta virt. eigenvalues -- 0.22817 0.23435 0.23779 0.24481 0.24825 Beta virt. eigenvalues -- 0.25640 0.25673 0.26391 0.27559 0.27735 Beta virt. eigenvalues -- 0.27988 0.28142 0.29203 0.29397 0.30294 Beta virt. eigenvalues -- 0.30542 0.31372 0.32488 0.33053 0.33256 Beta virt. eigenvalues -- 0.33446 0.34059 0.34678 0.34728 0.34925 Beta virt. eigenvalues -- 0.35117 0.36030 0.36792 0.37054 0.37531 Beta virt. eigenvalues -- 0.38314 0.38792 0.38850 0.39612 0.39959 Beta virt. eigenvalues -- 0.40403 0.40694 0.41223 0.41384 0.41902 Beta virt. eigenvalues -- 0.42050 0.42900 0.43424 0.44368 0.44622 Beta virt. eigenvalues -- 0.45007 0.45630 0.45864 0.46362 0.46641 Beta virt. eigenvalues -- 0.47681 0.48163 0.48393 0.48797 0.49269 Beta virt. eigenvalues -- 0.49724 0.50423 0.51133 0.51620 0.51994 Beta virt. eigenvalues -- 0.52368 0.52729 0.53210 0.54349 0.55101 Beta virt. eigenvalues -- 0.55293 0.55918 0.56132 0.57321 0.57581 Beta virt. eigenvalues -- 0.58834 0.59736 0.60274 0.60508 0.61003 Beta virt. eigenvalues -- 0.61683 0.62274 0.62405 0.62784 0.63886 Beta virt. eigenvalues -- 0.65458 0.65700 0.66016 0.66874 0.68433 Beta virt. eigenvalues -- 0.69025 0.70424 0.71550 0.71840 0.72677 Beta virt. eigenvalues -- 0.73434 0.73918 0.74731 0.74850 0.75756 Beta virt. eigenvalues -- 0.76479 0.77334 0.78165 0.78589 0.79527 Beta virt. eigenvalues -- 0.79943 0.80459 0.81372 0.82062 0.82865 Beta virt. eigenvalues -- 0.83283 0.83872 0.84224 0.84505 0.85098 Beta virt. eigenvalues -- 0.86426 0.86926 0.87827 0.88231 0.88745 Beta virt. eigenvalues -- 0.89186 0.89381 0.90341 0.90762 0.91321 Beta virt. eigenvalues -- 0.91729 0.91909 0.92538 0.94315 0.95229 Beta virt. eigenvalues -- 0.95430 0.95727 0.96165 0.97104 0.97588 Beta virt. eigenvalues -- 0.98053 0.98469 0.98533 0.99316 0.99999 Beta virt. eigenvalues -- 1.00970 1.01341 1.02433 1.03087 1.03256 Beta virt. eigenvalues -- 1.03784 1.04607 1.05010 1.05470 1.06131 Beta virt. eigenvalues -- 1.07209 1.07883 1.08611 1.09257 1.10536 Beta virt. eigenvalues -- 1.11011 1.11841 1.12213 1.12931 1.14073 Beta virt. eigenvalues -- 1.14822 1.15293 1.15770 1.16373 1.17792 Beta virt. eigenvalues -- 1.18279 1.18649 1.19704 1.20633 1.21149 Beta virt. eigenvalues -- 1.21921 1.22527 1.23262 1.23456 1.25066 Beta virt. eigenvalues -- 1.25769 1.26558 1.27782 1.27965 1.29827 Beta virt. eigenvalues -- 1.29906 1.30775 1.32301 1.33027 1.34019 Beta virt. eigenvalues -- 1.34961 1.35133 1.36000 1.36539 1.37338 Beta virt. eigenvalues -- 1.38445 1.39089 1.39853 1.40017 1.41330 Beta virt. eigenvalues -- 1.42110 1.42867 1.43754 1.45344 1.45534 Beta virt. eigenvalues -- 1.45912 1.46650 1.47950 1.48343 1.48779 Beta virt. eigenvalues -- 1.50453 1.51549 1.51884 1.52119 1.52903 Beta virt. eigenvalues -- 1.54202 1.54440 1.55142 1.55793 1.56572 Beta virt. eigenvalues -- 1.56771 1.57550 1.58436 1.58788 1.59585 Beta virt. eigenvalues -- 1.59663 1.61037 1.62796 1.63664 1.64208 Beta virt. eigenvalues -- 1.64609 1.65017 1.66757 1.67260 1.67341 Beta virt. eigenvalues -- 1.68280 1.69123 1.69990 1.71172 1.71689 Beta virt. eigenvalues -- 1.72381 1.72987 1.74427 1.75753 1.76533 Beta virt. eigenvalues -- 1.77261 1.78009 1.78769 1.80289 1.81452 Beta virt. eigenvalues -- 1.81776 1.83021 1.83439 1.84156 1.85314 Beta virt. eigenvalues -- 1.85507 1.86399 1.86885 1.87385 1.88056 Beta virt. eigenvalues -- 1.88974 1.90278 1.91222 1.92859 1.94889 Beta virt. eigenvalues -- 1.95535 1.95716 1.96971 1.97589 1.97843 Beta virt. eigenvalues -- 1.99405 2.00632 2.01220 2.04442 2.05119 Beta virt. eigenvalues -- 2.05949 2.07318 2.08082 2.08817 2.10364 Beta virt. eigenvalues -- 2.11505 2.12312 2.12666 2.13212 2.13756 Beta virt. eigenvalues -- 2.15662 2.16163 2.17391 2.18789 2.19415 Beta virt. eigenvalues -- 2.19727 2.21471 2.22667 2.23303 2.24836 Beta virt. eigenvalues -- 2.25773 2.26101 2.27399 2.29219 2.30927 Beta virt. eigenvalues -- 2.31779 2.32887 2.33860 2.34307 2.35423 Beta virt. eigenvalues -- 2.36221 2.37571 2.38963 2.39160 2.40177 Beta virt. eigenvalues -- 2.41889 2.44174 2.45207 2.46358 2.47022 Beta virt. eigenvalues -- 2.47854 2.48327 2.50938 2.51473 2.54325 Beta virt. eigenvalues -- 2.56301 2.58014 2.59247 2.60971 2.61626 Beta virt. eigenvalues -- 2.63133 2.65075 2.67060 2.68226 2.68959 Beta virt. eigenvalues -- 2.71605 2.72713 2.74799 2.75777 2.77657 Beta virt. eigenvalues -- 2.77967 2.80445 2.82622 2.85792 2.87734 Beta virt. eigenvalues -- 2.88005 2.92232 2.92637 2.95051 2.97662 Beta virt. eigenvalues -- 2.99957 3.01166 3.02317 3.03915 3.06366 Beta virt. eigenvalues -- 3.10205 3.11482 3.13784 3.15127 3.16736 Beta virt. eigenvalues -- 3.19192 3.21393 3.21947 3.25459 3.27346 Beta virt. eigenvalues -- 3.28571 3.29084 3.30657 3.32473 3.33496 Beta virt. eigenvalues -- 3.34977 3.37705 3.38610 3.40765 3.42429 Beta virt. eigenvalues -- 3.44284 3.45184 3.45902 3.46670 3.48354 Beta virt. eigenvalues -- 3.49634 3.50976 3.52051 3.52871 3.53605 Beta virt. eigenvalues -- 3.54813 3.56527 3.58361 3.59187 3.59840 Beta virt. eigenvalues -- 3.62513 3.63159 3.64234 3.65227 3.66434 Beta virt. eigenvalues -- 3.67780 3.68242 3.70014 3.71025 3.73132 Beta virt. eigenvalues -- 3.73568 3.75084 3.76384 3.77479 3.78139 Beta virt. eigenvalues -- 3.79016 3.81025 3.81850 3.83160 3.85925 Beta virt. eigenvalues -- 3.87487 3.89598 3.90564 3.92440 3.93569 Beta virt. eigenvalues -- 3.94718 3.95009 3.96227 3.98692 4.00481 Beta virt. eigenvalues -- 4.02185 4.03936 4.04584 4.05175 4.05920 Beta virt. eigenvalues -- 4.07110 4.08244 4.09775 4.10448 4.11091 Beta virt. eigenvalues -- 4.13068 4.14060 4.15450 4.15748 4.17208 Beta virt. eigenvalues -- 4.19574 4.20888 4.21941 4.24250 4.26620 Beta virt. eigenvalues -- 4.27212 4.28091 4.31804 4.32047 4.32667 Beta virt. eigenvalues -- 4.34953 4.35066 4.38506 4.38511 4.40508 Beta virt. eigenvalues -- 4.42588 4.43890 4.46400 4.46906 4.48227 Beta virt. eigenvalues -- 4.50553 4.51470 4.52722 4.54512 4.55971 Beta virt. eigenvalues -- 4.57486 4.58727 4.59473 4.61358 4.63080 Beta virt. eigenvalues -- 4.63637 4.64705 4.66662 4.68211 4.70111 Beta virt. eigenvalues -- 4.72931 4.74296 4.76284 4.76975 4.77124 Beta virt. eigenvalues -- 4.77565 4.79584 4.82627 4.83356 4.85086 Beta virt. eigenvalues -- 4.90529 4.92918 4.93432 4.95108 4.96688 Beta virt. eigenvalues -- 4.97978 4.99626 5.00883 5.01769 5.04638 Beta virt. eigenvalues -- 5.05263 5.06633 5.09859 5.10839 5.11781 Beta virt. eigenvalues -- 5.14614 5.15445 5.16629 5.17663 5.18761 Beta virt. eigenvalues -- 5.18924 5.19840 5.22403 5.24006 5.24899 Beta virt. eigenvalues -- 5.27656 5.28004 5.29266 5.31993 5.34483 Beta virt. eigenvalues -- 5.34788 5.37555 5.39879 5.42903 5.46385 Beta virt. eigenvalues -- 5.47782 5.51638 5.54760 5.55405 5.57552 Beta virt. eigenvalues -- 5.60096 5.61075 5.64452 5.69921 5.71452 Beta virt. eigenvalues -- 5.74965 5.78416 5.80466 5.83307 5.86538 Beta virt. eigenvalues -- 5.88256 5.90869 5.93543 5.94750 5.97199 Beta virt. eigenvalues -- 5.99479 6.00796 6.03435 6.05126 6.07093 Beta virt. eigenvalues -- 6.11806 6.14640 6.25075 6.26253 6.27118 Beta virt. eigenvalues -- 6.29348 6.31006 6.34374 6.36269 6.42152 Beta virt. eigenvalues -- 6.43649 6.45076 6.46772 6.48780 6.52373 Beta virt. eigenvalues -- 6.56359 6.58146 6.59355 6.60910 6.66424 Beta virt. eigenvalues -- 6.67810 6.69463 6.70917 6.71675 6.74884 Beta virt. eigenvalues -- 6.76668 6.80381 6.84968 6.86645 6.90268 Beta virt. eigenvalues -- 6.92738 6.95045 6.95817 6.98747 7.02864 Beta virt. eigenvalues -- 7.04736 7.07940 7.09159 7.11503 7.19717 Beta virt. eigenvalues -- 7.21265 7.23864 7.26932 7.28628 7.32237 Beta virt. eigenvalues -- 7.34673 7.41734 7.45759 7.50301 7.64044 Beta virt. eigenvalues -- 7.74242 7.80954 7.83716 7.98041 8.21681 Beta virt. eigenvalues -- 8.33079 8.36598 13.49051 14.91206 15.39413 Beta virt. eigenvalues -- 15.54231 17.39354 17.65412 18.11437 18.46368 Beta virt. eigenvalues -- 19.03992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.403850 0.345454 -0.022026 -0.012738 0.016620 -0.015897 2 C 0.345454 6.134058 0.357530 0.483976 -0.245106 -0.147514 3 H -0.022026 0.357530 0.476322 -0.034101 -0.036957 -0.001718 4 H -0.012738 0.483976 -0.034101 0.430411 -0.032886 -0.012864 5 C 0.016620 -0.245106 -0.036957 -0.032886 5.752209 0.512187 6 H -0.015897 -0.147514 -0.001718 -0.012864 0.512187 0.551999 7 C 0.000617 0.079536 -0.027331 -0.004465 -0.145081 -0.104531 8 H -0.004874 0.017022 0.003418 0.001909 -0.022329 -0.012615 9 H 0.006788 0.030532 0.002221 0.000570 -0.165057 -0.058468 10 C 0.000505 -0.053911 -0.004734 -0.002243 0.143763 0.027192 11 H -0.005238 -0.028714 -0.023281 0.004679 0.010166 0.001503 12 C 0.002014 0.001141 0.004680 -0.000706 -0.032013 0.005837 13 H -0.000116 -0.001670 -0.000265 -0.000151 0.003361 0.000869 14 H 0.000105 0.000337 0.000225 -0.000032 0.000805 -0.000155 15 H 0.000119 0.002348 0.000758 0.000083 -0.000603 0.000381 16 O -0.001962 0.086405 0.021790 0.005281 -0.092781 -0.065522 17 O 0.010234 0.011206 -0.002840 -0.035375 -0.110604 -0.002916 18 H -0.001582 -0.002990 0.000531 -0.000504 -0.002287 0.029075 19 O -0.002789 -0.025316 -0.033968 0.003041 0.026033 -0.002146 20 O 0.001790 0.002234 0.008778 -0.000134 -0.002227 0.000075 7 8 9 10 11 12 1 H 0.000617 -0.004874 0.006788 0.000505 -0.005238 0.002014 2 C 0.079536 0.017022 0.030532 -0.053911 -0.028714 0.001141 3 H -0.027331 0.003418 0.002221 -0.004734 -0.023281 0.004680 4 H -0.004465 0.001909 0.000570 -0.002243 0.004679 -0.000706 5 C -0.145081 -0.022329 -0.165057 0.143763 0.010166 -0.032013 6 H -0.104531 -0.012615 -0.058468 0.027192 0.001503 0.005837 7 C 6.012526 0.339780 0.468418 -0.239204 -0.016298 0.040881 8 H 0.339780 0.414014 -0.001672 -0.020759 0.015525 -0.040786 9 H 0.468418 -0.001672 0.517793 -0.087869 -0.002905 -0.006640 10 C -0.239204 -0.020759 -0.087869 5.890634 0.276931 -0.354000 11 H -0.016298 0.015525 -0.002905 0.276931 0.619571 -0.175689 12 C 0.040881 -0.040786 -0.006640 -0.354000 -0.175689 6.472060 13 H -0.012945 -0.013410 -0.008144 -0.010836 -0.010054 0.391009 14 H 0.002197 0.001876 -0.006571 -0.006562 0.004301 0.400384 15 H -0.013017 -0.003752 0.001892 -0.067090 -0.046040 0.499039 16 O 0.036453 -0.007180 0.027894 -0.013357 -0.029296 0.001262 17 O 0.023949 0.000951 -0.003112 -0.015999 0.004859 -0.001337 18 H -0.009557 0.000031 -0.003266 0.003521 0.001252 -0.000305 19 O 0.032961 -0.003943 0.003964 -0.018322 0.006579 -0.033738 20 O -0.008704 -0.000876 -0.001587 -0.135507 0.070191 0.005711 13 14 15 16 17 18 1 H -0.000116 0.000105 0.000119 -0.001962 0.010234 -0.001582 2 C -0.001670 0.000337 0.002348 0.086405 0.011206 -0.002990 3 H -0.000265 0.000225 0.000758 0.021790 -0.002840 0.000531 4 H -0.000151 -0.000032 0.000083 0.005281 -0.035375 -0.000504 5 C 0.003361 0.000805 -0.000603 -0.092781 -0.110604 -0.002287 6 H 0.000869 -0.000155 0.000381 -0.065522 -0.002916 0.029075 7 C -0.012945 0.002197 -0.013017 0.036453 0.023949 -0.009557 8 H -0.013410 0.001876 -0.003752 -0.007180 0.000951 0.000031 9 H -0.008144 -0.006571 0.001892 0.027894 -0.003112 -0.003266 10 C -0.010836 -0.006562 -0.067090 -0.013357 -0.015999 0.003521 11 H -0.010054 0.004301 -0.046040 -0.029296 0.004859 0.001252 12 C 0.391009 0.400384 0.499039 0.001262 -0.001337 -0.000305 13 H 0.403940 -0.005674 -0.004593 0.000239 -0.000089 0.000046 14 H -0.005674 0.347715 -0.001019 -0.000612 0.000111 -0.000042 15 H -0.004593 -0.001019 0.388187 -0.000646 -0.000100 -0.000046 16 O 0.000239 -0.000612 -0.000646 8.645919 -0.196667 0.033076 17 O -0.000089 0.000111 -0.000100 -0.196667 8.459382 0.178265 18 H 0.000046 -0.000042 -0.000046 0.033076 0.178265 0.619701 19 O 0.018715 -0.004039 -0.008324 0.000163 0.000789 0.000086 20 O 0.006908 -0.002891 -0.015663 0.002160 0.000248 -0.000025 19 20 1 H -0.002789 0.001790 2 C -0.025316 0.002234 3 H -0.033968 0.008778 4 H 0.003041 -0.000134 5 C 0.026033 -0.002227 6 H -0.002146 0.000075 7 C 0.032961 -0.008704 8 H -0.003943 -0.000876 9 H 0.003964 -0.001587 10 C -0.018322 -0.135507 11 H 0.006579 0.070191 12 C -0.033738 0.005711 13 H 0.018715 0.006908 14 H -0.004039 -0.002891 15 H -0.008324 -0.015663 16 O 0.000163 0.002160 17 O 0.000789 0.000248 18 H 0.000086 -0.000025 19 O 8.586363 -0.324195 20 O -0.324195 8.799224 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005700 -0.001236 -0.001244 0.000579 0.001232 -0.000101 2 C -0.001236 -0.002801 0.000976 -0.000832 -0.000137 0.000084 3 H -0.001244 0.000976 0.000591 0.000665 0.001083 -0.000656 4 H 0.000579 -0.000832 0.000665 0.000559 -0.000067 0.000552 5 C 0.001232 -0.000137 0.001083 -0.000067 0.009312 0.001497 6 H -0.000101 0.000084 -0.000656 0.000552 0.001497 -0.002199 7 C -0.001034 0.001303 -0.000107 -0.000599 -0.011499 0.001026 8 H 0.000621 0.001522 0.000320 -0.000177 -0.001949 0.000665 9 H -0.000542 -0.000813 0.000079 -0.000194 0.000778 0.001022 10 C -0.000614 -0.002451 0.000791 0.000851 0.007225 -0.001739 11 H -0.000068 0.001051 -0.000581 -0.000112 -0.001302 0.000112 12 C 0.000040 -0.000350 0.000096 0.000020 -0.001814 -0.000443 13 H 0.000034 -0.000068 -0.000022 0.000000 -0.000068 -0.000014 14 H -0.000045 0.000243 -0.000040 0.000006 -0.000729 -0.000030 15 H 0.000072 -0.000207 0.000053 0.000005 0.000065 -0.000021 16 O -0.000273 0.000084 -0.000066 -0.000297 -0.000021 -0.000254 17 O 0.000272 0.000018 0.000032 0.000076 -0.000764 0.000125 18 H -0.000022 0.000008 0.000008 -0.000022 0.000242 -0.000029 19 O -0.004322 -0.001397 -0.001685 -0.001376 -0.003607 0.000854 20 O 0.002259 0.004328 0.001083 0.000510 -0.002515 -0.000218 7 8 9 10 11 12 1 H -0.001034 0.000621 -0.000542 -0.000614 -0.000068 0.000040 2 C 0.001303 0.001522 -0.000813 -0.002451 0.001051 -0.000350 3 H -0.000107 0.000320 0.000079 0.000791 -0.000581 0.000096 4 H -0.000599 -0.000177 -0.000194 0.000851 -0.000112 0.000020 5 C -0.011499 -0.001949 0.000778 0.007225 -0.001302 -0.001814 6 H 0.001026 0.000665 0.001022 -0.001739 0.000112 -0.000443 7 C 0.025490 -0.004198 -0.001341 -0.021851 -0.004309 0.007660 8 H -0.004198 -0.005816 0.001911 0.002481 -0.002019 0.006014 9 H -0.001341 0.001911 -0.001881 0.000208 0.002079 -0.001208 10 C -0.021851 0.002481 0.000208 0.021710 0.000219 -0.016619 11 H -0.004309 -0.002019 0.002079 0.000219 -0.002859 0.005795 12 C 0.007660 0.006014 -0.001208 -0.016619 0.005795 0.019997 13 H 0.003651 0.001044 -0.000569 -0.000789 0.000676 -0.002627 14 H 0.000111 -0.000555 0.000374 -0.007350 -0.002136 0.007021 15 H 0.000258 0.000687 -0.000310 0.004049 0.002361 -0.002918 16 O 0.000554 0.000204 0.000103 -0.001211 -0.000190 0.000362 17 O 0.000144 -0.000030 -0.000259 0.000804 -0.000192 0.000180 18 H -0.000224 -0.000006 0.000060 -0.000066 0.000026 -0.000026 19 O 0.008960 -0.001984 -0.000013 0.011549 -0.001721 -0.012483 20 O 0.000887 -0.000082 0.000216 0.000980 -0.000259 0.000472 13 14 15 16 17 18 1 H 0.000034 -0.000045 0.000072 -0.000273 0.000272 -0.000022 2 C -0.000068 0.000243 -0.000207 0.000084 0.000018 0.000008 3 H -0.000022 -0.000040 0.000053 -0.000066 0.000032 0.000008 4 H 0.000000 0.000006 0.000005 -0.000297 0.000076 -0.000022 5 C -0.000068 -0.000729 0.000065 -0.000021 -0.000764 0.000242 6 H -0.000014 -0.000030 -0.000021 -0.000254 0.000125 -0.000029 7 C 0.003651 0.000111 0.000258 0.000554 0.000144 -0.000224 8 H 0.001044 -0.000555 0.000687 0.000204 -0.000030 -0.000006 9 H -0.000569 0.000374 -0.000310 0.000103 -0.000259 0.000060 10 C -0.000789 -0.007350 0.004049 -0.001211 0.000804 -0.000066 11 H 0.000676 -0.002136 0.002361 -0.000190 -0.000192 0.000026 12 C -0.002627 0.007021 -0.002918 0.000362 0.000180 -0.000026 13 H -0.000434 0.001920 -0.001011 0.000036 0.000016 -0.000002 14 H 0.001920 -0.000790 0.002041 0.000012 -0.000026 0.000007 15 H -0.001011 0.002041 -0.005006 0.000059 0.000035 -0.000006 16 O 0.000036 0.000012 0.000059 0.000918 -0.000430 0.000198 17 O 0.000016 -0.000026 0.000035 -0.000430 0.000693 -0.000302 18 H -0.000002 0.000007 -0.000006 0.000198 -0.000302 0.000164 19 O 0.000806 0.001899 -0.004422 0.000402 -0.000418 0.000032 20 O -0.002348 -0.000258 0.000814 -0.000198 0.000131 -0.000008 19 20 1 H -0.004322 0.002259 2 C -0.001397 0.004328 3 H -0.001685 0.001083 4 H -0.001376 0.000510 5 C -0.003607 -0.002515 6 H 0.000854 -0.000218 7 C 0.008960 0.000887 8 H -0.001984 -0.000082 9 H -0.000013 0.000216 10 C 0.011549 0.000980 11 H -0.001721 -0.000259 12 C -0.012483 0.000472 13 H 0.000806 -0.002348 14 H 0.001899 -0.000258 15 H -0.004422 0.000814 16 O 0.000402 -0.000198 17 O -0.000418 0.000131 18 H 0.000032 -0.000008 19 O 0.463749 -0.166061 20 O -0.166061 0.866371 Mulliken charges and spin densities: 1 2 1 H 0.279124 0.001308 2 C -1.046556 -0.000675 3 H 0.310965 0.001376 4 H 0.206250 0.000146 5 C 0.422788 -0.003038 6 H 0.295228 0.000234 7 C -0.456184 0.004884 8 H 0.337668 -0.001345 9 H 0.285217 -0.000301 10 C 0.687845 -0.001823 11 H 0.321958 -0.003433 12 C -1.178805 0.009168 13 H 0.242860 0.000230 14 H 0.269540 0.001675 15 H 0.268085 -0.003404 16 O -0.452619 -0.000008 17 O -0.320955 0.000105 18 H 0.155020 0.000032 19 O -0.221916 0.288764 20 O -0.405511 0.706104 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.250218 0.002155 5 C 0.718017 -0.002805 7 C 0.166700 0.003238 10 C 1.009803 -0.005255 12 C -0.398321 0.007670 16 O -0.452619 -0.000008 17 O -0.165935 0.000138 19 O -0.221916 0.288764 20 O -0.405511 0.706104 APT charges: 1 1 H 0.010975 2 C -0.036019 3 H 0.009757 4 H 0.011621 5 C 0.483657 6 H -0.079001 7 C 0.013241 8 H 0.004965 9 H -0.006327 10 C 0.408259 11 H -0.007742 12 C -0.006881 13 H -0.000524 14 H 0.012510 15 H 0.010595 16 O -0.330584 17 O -0.306657 18 H 0.241577 19 O -0.327012 20 O -0.106410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.003666 5 C 0.404656 7 C 0.011879 10 C 0.400516 12 C 0.015700 16 O -0.330584 17 O -0.065079 19 O -0.327012 20 O -0.106410 Electronic spatial extent (au): = 1508.1457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7740 Y= -2.6716 Z= 2.1235 Tot= 3.8462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9382 YY= -54.2928 ZZ= -55.1629 XY= 2.1692 XZ= 1.8981 YZ= 0.4816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1402 YY= 0.5052 ZZ= -0.3649 XY= 2.1692 XZ= 1.8981 YZ= 0.4816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.3074 YYY= -2.4797 ZZZ= -1.6452 XYY= 10.8257 XXY= -27.9317 XXZ= 6.9826 XZZ= -1.0992 YZZ= 0.6167 YYZ= -1.4790 XYZ= -1.3450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.9850 YYYY= -422.4210 ZZZZ= -195.3924 XXXY= -62.0298 XXXZ= -6.1759 YYYX= -19.4551 YYYZ= 1.9579 ZZZX= -3.7180 ZZZY= -0.2562 XXYY= -269.0261 XXZZ= -249.3378 YYZZ= -102.7655 XXYZ= 9.7468 YYXZ= -5.5644 ZZXY= -5.9148 N-N= 4.972314603773D+02 E-N=-2.161481594648D+03 KE= 4.950186751670D+02 Exact polarizability: 95.159 -1.270 81.890 1.947 -2.392 73.707 Approx polarizability: 91.338 -3.049 85.074 2.039 -2.830 85.549 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.51335 0.18318 0.17124 2 C(13) 0.00021 0.23746 0.08473 0.07921 3 H(1) 0.00009 0.42220 0.15065 0.14083 4 H(1) 0.00021 0.91731 0.32732 0.30598 5 C(13) -0.00029 -0.32740 -0.11682 -0.10921 6 H(1) -0.00001 -0.03851 -0.01374 -0.01285 7 C(13) 0.00012 0.13579 0.04845 0.04529 8 H(1) -0.00022 -0.96440 -0.34412 -0.32169 9 H(1) -0.00029 -1.31252 -0.46834 -0.43781 10 C(13) -0.01041 -11.70029 -4.17496 -3.90280 11 H(1) 0.00287 12.81337 4.57213 4.27408 12 C(13) 0.00613 6.89341 2.45974 2.29939 13 H(1) -0.00019 -0.85311 -0.30441 -0.28457 14 H(1) -0.00004 -0.18027 -0.06433 -0.06013 15 H(1) -0.00030 -1.33213 -0.47534 -0.44435 16 O(17) 0.00054 -0.32487 -0.11592 -0.10836 17 O(17) 0.00010 -0.06114 -0.02182 -0.02040 18 H(1) 0.00001 0.03136 0.01119 0.01046 19 O(17) 0.04061 -24.61975 -8.78494 -8.21227 20 O(17) 0.03957 -23.98616 -8.55886 -8.00092 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003763 -0.002458 -0.001306 2 Atom 0.006520 -0.003322 -0.003198 3 Atom 0.010076 -0.004850 -0.005226 4 Atom 0.002852 -0.001364 -0.001488 5 Atom 0.004155 -0.002018 -0.002137 6 Atom 0.001929 -0.001133 -0.000795 7 Atom 0.002079 -0.000239 -0.001840 8 Atom 0.000093 -0.002197 0.002104 9 Atom 0.000343 0.001344 -0.001688 10 Atom -0.001591 0.011350 -0.009759 11 Atom 0.002764 0.002845 -0.005609 12 Atom -0.000545 0.014538 -0.013993 13 Atom -0.004292 0.006470 -0.002178 14 Atom -0.002300 0.005953 -0.003653 15 Atom -0.006273 0.013147 -0.006875 16 Atom 0.002423 -0.000609 -0.001814 17 Atom 0.001817 -0.000817 -0.001000 18 Atom 0.001016 -0.000410 -0.000606 19 Atom 0.731188 -0.136177 -0.595011 20 Atom 1.317207 -0.263565 -1.053642 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002832 0.003970 0.001472 2 Atom 0.001553 0.001412 0.000283 3 Atom 0.004096 -0.001136 -0.000770 4 Atom 0.000968 0.000591 0.000092 5 Atom -0.002290 0.001831 -0.000577 6 Atom -0.000971 0.001432 -0.000441 7 Atom -0.006062 0.005036 -0.003639 8 Atom -0.003631 0.006057 -0.004833 9 Atom -0.003251 0.001502 -0.001731 10 Atom -0.011235 0.002308 0.001436 11 Atom -0.013167 -0.005474 0.006828 12 Atom 0.015061 0.007100 0.005716 13 Atom 0.002455 -0.001622 -0.005061 14 Atom -0.001982 -0.000073 0.001058 15 Atom 0.003956 0.002355 0.002235 16 Atom -0.002256 -0.000043 -0.000344 17 Atom -0.000718 -0.000021 0.000140 18 Atom -0.000556 -0.000029 0.000003 19 Atom 0.990096 -0.652988 -0.396212 20 Atom 1.866984 -1.141994 -0.728317 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.909 -0.681 -0.637 -0.5016 0.7821 0.3698 1 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 -0.2366 -0.5352 0.8109 Bcc 0.0070 3.742 1.335 1.248 0.8321 0.3192 0.4535 Baa -0.0036 -0.481 -0.172 -0.160 -0.0984 0.9393 -0.3288 2 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 -0.1815 0.3079 0.9339 Bcc 0.0070 0.934 0.333 0.312 0.9785 0.1516 0.1402 Baa -0.0062 -3.285 -1.172 -1.096 -0.1819 0.8554 0.4849 3 H(1) Bbb -0.0051 -2.705 -0.965 -0.902 0.1881 -0.4538 0.8711 Bcc 0.0112 5.991 2.138 1.998 0.9652 0.2496 -0.0783 Baa -0.0016 -0.857 -0.306 -0.286 -0.2424 0.7189 0.6515 4 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 0.0455 -0.6623 0.7478 Bcc 0.0031 1.676 0.598 0.559 0.9691 0.2109 0.1279 Baa -0.0028 -0.373 -0.133 -0.124 0.3479 0.9234 -0.1624 5 C(13) Bbb -0.0026 -0.352 -0.126 -0.117 -0.1787 0.2353 0.9554 Bcc 0.0054 0.725 0.259 0.242 0.9204 -0.3033 0.2469 Baa -0.0014 -0.767 -0.274 -0.256 -0.0567 0.7593 0.6482 6 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.4585 -0.5966 0.6587 Bcc 0.0028 1.510 0.539 0.504 0.8869 -0.2599 0.3820 Baa -0.0055 -0.740 -0.264 -0.247 0.7157 0.4599 -0.5256 7 C(13) Bbb -0.0048 -0.638 -0.228 -0.213 0.0835 0.6908 0.7182 Bcc 0.0103 1.378 0.492 0.460 0.6934 -0.5579 0.4560 Baa -0.0054 -2.889 -1.031 -0.964 -0.2867 0.6841 0.6707 8 H(1) Bbb -0.0048 -2.544 -0.908 -0.849 0.7675 0.5830 -0.2665 Bcc 0.0102 5.433 1.939 1.812 0.5733 -0.4384 0.6922 Baa -0.0025 -1.326 -0.473 -0.442 -0.4207 0.0524 0.9057 9 H(1) Bbb -0.0024 -1.303 -0.465 -0.435 0.6663 0.6953 0.2693 Bcc 0.0049 2.629 0.938 0.877 -0.6156 0.7168 -0.3274 Baa -0.0118 -1.579 -0.563 -0.527 -0.5131 -0.2994 0.8045 10 C(13) Bbb -0.0061 -0.816 -0.291 -0.272 0.6976 0.4007 0.5940 Bcc 0.0178 2.395 0.854 0.799 -0.5002 0.8659 0.0032 Baa -0.0107 -5.735 -2.046 -1.913 0.5641 0.7352 -0.3758 11 H(1) Bbb -0.0083 -4.427 -1.580 -1.477 0.4987 0.0594 0.8647 Bcc 0.0190 10.162 3.626 3.390 -0.6581 0.6753 0.3331 Baa -0.0171 -2.291 -0.818 -0.764 -0.4235 0.0381 0.9051 12 C(13) Bbb -0.0086 -1.159 -0.414 -0.387 0.7355 -0.5688 0.3681 Bcc 0.0257 3.450 1.231 1.151 0.5288 0.8216 0.2128 Baa -0.0052 -2.769 -0.988 -0.924 0.8234 0.0710 0.5630 13 H(1) Bbb -0.0042 -2.257 -0.805 -0.753 -0.5280 0.4591 0.7145 Bcc 0.0094 5.026 1.793 1.677 0.2077 0.8856 -0.4155 Baa -0.0038 -2.020 -0.721 -0.674 -0.1288 -0.1330 0.9827 14 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9672 0.2021 0.1541 Bcc 0.0065 3.474 1.240 1.159 -0.2191 0.9703 0.1026 Baa -0.0090 -4.800 -1.713 -1.601 -0.6952 0.0518 0.7169 15 H(1) Bbb -0.0053 -2.806 -1.001 -0.936 0.6900 -0.2316 0.6858 Bcc 0.0143 7.607 2.714 2.537 0.2016 0.9714 0.1252 Baa -0.0021 0.155 0.055 0.052 0.3176 0.6284 0.7101 16 O(17) Bbb -0.0015 0.108 0.038 0.036 -0.3490 -0.6188 0.7037 Bcc 0.0036 -0.262 -0.094 -0.088 0.8817 -0.4713 0.0228 Baa -0.0011 0.082 0.029 0.027 -0.1622 -0.6870 0.7084 17 O(17) Bbb -0.0009 0.063 0.022 0.021 0.1881 0.6832 0.7056 Bcc 0.0020 -0.145 -0.052 -0.048 0.9687 -0.2477 -0.0184 Baa -0.0006 -0.326 -0.116 -0.109 0.1977 0.5362 0.8206 18 H(1) Bbb -0.0006 -0.318 -0.114 -0.106 0.2581 0.7791 -0.5713 Bcc 0.0012 0.644 0.230 0.215 0.9457 -0.3248 -0.0156 Baa -0.8632 62.461 22.288 20.835 0.4174 -0.0749 0.9056 19 O(17) Bbb -0.7760 56.154 20.037 18.731 -0.4421 0.8540 0.2744 Bcc 1.6393 -118.616 -42.325 -39.566 0.7939 0.5149 -0.3233 Baa -1.5255 110.387 39.389 36.821 0.5645 -0.4275 0.7061 20 O(17) Bbb -1.4805 107.125 38.225 35.733 -0.2337 0.7377 0.6334 Bcc 3.0060 -217.512 -77.614 -72.554 0.7917 0.5226 -0.3165 --------------------------------------------------------------------------------- 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 --- -0.0010 -0.0007 -0.0005 1.7005 5.0701 5.8300 Low frequencies --- 50.4542 75.7127 83.9809 Diagonal vibrational polarizability: 19.3383819 34.1424230 52.4909931 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 -- 50.4484 75.7083 83.9785 Red. masses -- 4.8774 4.0568 5.1648 Frc consts -- 0.0073 0.0137 0.0215 IR Inten -- 1.3412 1.3275 1.5852 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.12 0.30 0.37 0.01 0.31 0.04 0.08 -0.05 2 6 0.00 -0.02 0.23 0.18 0.03 0.20 -0.02 0.01 -0.04 3 1 -0.01 0.10 0.27 0.07 0.18 0.31 -0.07 -0.05 -0.02 4 1 0.00 -0.01 0.28 0.21 -0.06 0.09 -0.03 0.00 -0.14 5 6 -0.01 -0.05 0.04 0.05 0.00 0.05 -0.01 0.03 0.07 6 1 0.03 -0.16 -0.02 0.08 -0.14 0.00 0.03 0.09 0.05 7 6 0.00 -0.07 0.04 0.00 0.12 0.07 -0.02 0.08 0.15 8 1 0.00 -0.09 0.04 -0.02 0.23 0.02 -0.04 0.20 0.10 9 1 0.01 -0.07 0.02 -0.07 0.11 0.18 -0.04 0.09 0.27 10 6 -0.01 -0.09 0.04 0.06 0.07 -0.01 0.05 0.03 0.07 11 1 -0.01 -0.24 0.02 0.12 0.06 0.02 0.14 0.17 0.12 12 6 -0.10 0.00 0.19 0.11 0.01 -0.06 0.19 -0.10 -0.17 13 1 -0.10 0.16 0.22 0.06 0.00 -0.09 0.07 -0.25 -0.24 14 1 -0.19 -0.09 0.30 0.19 0.04 -0.03 0.35 -0.01 -0.19 15 1 -0.09 -0.02 0.18 0.14 -0.04 -0.12 0.25 -0.13 -0.25 16 8 -0.08 0.08 -0.07 -0.10 0.04 -0.04 -0.10 -0.08 0.10 17 8 -0.11 0.13 -0.12 -0.05 -0.11 -0.07 -0.18 -0.01 -0.17 18 1 -0.08 0.10 -0.26 -0.14 -0.22 -0.18 -0.07 0.08 -0.11 19 8 0.10 0.00 -0.11 -0.01 0.05 -0.08 -0.13 -0.08 0.10 20 8 0.22 -0.01 -0.20 -0.21 -0.16 -0.03 0.23 0.12 -0.06 4 5 6 A A A Frequencies -- 116.8803 199.9234 220.6688 Red. masses -- 5.2289 4.2406 1.1533 Frc consts -- 0.0421 0.0999 0.0331 IR Inten -- 6.5827 2.9785 96.0610 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.06 0.18 0.35 -0.05 0.12 -0.06 -0.01 -0.08 2 6 -0.02 0.09 0.04 0.21 -0.06 0.05 0.01 -0.03 -0.03 3 1 -0.22 0.19 0.19 0.14 0.05 0.12 0.08 -0.06 -0.08 4 1 -0.03 0.05 -0.16 0.24 -0.17 -0.02 0.01 -0.01 0.04 5 6 -0.02 0.07 -0.11 0.06 -0.07 -0.01 0.01 -0.02 0.01 6 1 0.06 -0.02 -0.19 -0.05 -0.15 0.06 0.01 -0.01 0.01 7 6 0.01 0.04 -0.03 -0.03 0.05 -0.08 -0.01 0.01 0.01 8 1 0.05 0.05 -0.02 0.02 0.07 -0.07 0.00 0.03 0.01 9 1 0.06 0.05 -0.01 -0.12 0.04 -0.06 -0.03 0.00 0.03 10 6 -0.05 -0.03 0.03 -0.12 0.05 -0.01 -0.01 0.01 0.01 11 1 -0.12 0.03 0.00 -0.22 0.10 -0.05 0.00 0.02 0.01 12 6 0.04 -0.11 0.06 -0.01 -0.06 0.11 0.00 0.00 0.00 13 1 0.10 -0.16 0.08 0.18 -0.15 0.18 -0.01 0.00 0.00 14 1 0.10 -0.07 0.03 0.02 0.00 -0.01 0.01 0.01 0.01 15 1 -0.02 -0.17 0.11 -0.17 -0.12 0.27 0.01 0.00 -0.01 16 8 -0.09 0.19 -0.21 0.14 -0.09 0.03 0.01 -0.02 0.01 17 8 0.14 -0.20 0.18 0.06 0.11 -0.04 0.01 0.06 0.06 18 1 -0.20 -0.51 -0.02 0.21 0.31 0.18 -0.05 -0.35 -0.91 19 8 -0.15 -0.10 0.07 -0.27 -0.03 0.02 -0.02 0.00 0.00 20 8 0.13 0.09 -0.04 -0.04 0.09 -0.10 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 247.0896 258.9544 287.2668 Red. masses -- 1.1047 1.1010 4.0285 Frc consts -- 0.0397 0.0435 0.1959 IR Inten -- 0.0287 1.4921 5.6938 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.03 0.09 -0.45 -0.08 -0.18 0.30 0.24 -0.04 2 6 0.02 -0.01 -0.02 0.01 0.00 0.03 0.18 0.11 -0.03 3 1 -0.18 0.01 0.12 0.40 -0.03 -0.25 0.23 0.20 -0.04 4 1 0.01 -0.08 -0.26 0.03 0.12 0.51 0.28 -0.12 -0.04 5 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.07 0.09 0.03 6 1 0.01 -0.01 -0.01 0.00 -0.03 -0.01 -0.16 0.06 0.09 7 6 0.00 0.00 0.02 0.00 0.02 -0.01 -0.07 0.03 -0.10 8 1 0.02 0.02 0.01 0.01 0.02 -0.01 -0.22 0.03 -0.16 9 1 0.00 0.00 0.04 -0.01 0.02 -0.01 0.05 0.06 -0.03 10 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.03 -0.13 -0.16 11 1 0.02 0.00 0.02 -0.02 0.02 -0.01 -0.07 -0.20 -0.19 12 6 -0.04 0.02 -0.03 0.02 -0.02 0.02 -0.01 -0.17 0.03 13 1 -0.43 0.37 -0.13 -0.15 0.18 -0.02 0.03 -0.02 0.07 14 1 0.04 -0.11 0.45 0.11 -0.07 0.29 0.03 -0.20 0.18 15 1 0.22 -0.16 -0.40 0.14 -0.18 -0.17 -0.04 -0.33 0.01 16 8 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.07 0.01 0.10 17 8 0.01 0.03 0.01 0.01 -0.03 -0.02 -0.09 0.01 0.03 18 1 0.03 0.04 0.01 0.00 0.00 0.09 -0.08 -0.04 -0.14 19 8 -0.02 -0.02 0.02 -0.03 -0.01 0.01 0.13 -0.08 -0.08 20 8 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.14 0.14 10 11 12 A A A Frequencies -- 306.1578 317.8568 380.2330 Red. masses -- 2.6186 3.5293 2.0250 Frc consts -- 0.1446 0.2101 0.1725 IR Inten -- 1.0889 1.3118 1.7519 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.11 -0.24 0.00 0.15 0.03 -0.12 -0.13 0.11 2 6 0.18 -0.01 -0.09 0.04 0.16 0.05 -0.07 0.00 0.06 3 1 0.43 -0.01 -0.26 0.09 0.18 0.01 -0.11 0.02 0.09 4 1 0.27 -0.14 0.11 0.06 0.15 0.12 -0.12 0.12 0.09 5 6 -0.02 -0.01 -0.03 0.03 0.15 0.06 0.03 -0.01 -0.03 6 1 0.02 -0.07 -0.07 -0.04 0.20 0.13 0.02 0.00 -0.02 7 6 -0.03 0.02 0.09 0.05 -0.04 -0.06 -0.04 0.12 0.08 8 1 0.02 0.15 0.06 0.03 -0.30 0.03 -0.05 0.58 -0.09 9 1 -0.03 0.03 0.22 0.23 -0.03 -0.28 -0.18 0.14 0.55 10 6 -0.02 -0.05 0.08 -0.03 -0.04 0.01 -0.02 -0.09 -0.02 11 1 0.02 -0.05 0.11 -0.06 0.00 0.00 0.02 -0.14 -0.01 12 6 -0.12 0.02 -0.09 -0.17 0.07 -0.06 -0.09 -0.04 -0.04 13 1 -0.14 -0.14 -0.12 -0.22 0.08 -0.08 -0.08 -0.09 -0.04 14 1 -0.22 0.04 -0.29 -0.36 0.00 -0.14 -0.17 -0.05 -0.13 15 1 -0.08 0.26 -0.04 -0.12 0.30 -0.05 -0.08 0.08 0.00 16 8 -0.05 0.05 -0.09 0.06 0.03 0.14 0.08 -0.02 -0.02 17 8 -0.03 0.08 0.08 0.06 -0.12 -0.14 0.09 -0.01 -0.06 18 1 -0.04 0.13 0.23 0.02 -0.18 -0.26 0.10 -0.01 -0.06 19 8 0.01 -0.04 0.05 -0.08 -0.10 0.05 0.03 -0.04 -0.04 20 8 0.05 -0.10 0.00 0.04 -0.08 -0.02 -0.01 0.06 0.05 13 14 15 A A A Frequencies -- 446.8577 481.5438 546.5967 Red. masses -- 3.1924 3.4618 3.7459 Frc consts -- 0.3756 0.4730 0.6594 IR Inten -- 5.3481 5.9389 11.2721 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.09 0.04 -0.01 0.22 -0.29 -0.05 -0.13 0.09 2 6 -0.02 -0.01 0.01 0.01 -0.14 -0.06 0.02 0.07 0.00 3 1 -0.04 0.01 0.03 0.03 -0.57 -0.17 -0.03 0.15 0.06 4 1 -0.05 0.06 0.04 0.00 -0.19 -0.29 -0.04 0.23 0.09 5 6 0.02 -0.02 -0.03 0.07 -0.04 0.22 0.12 0.03 -0.07 6 1 0.02 -0.03 -0.04 0.10 -0.11 0.18 0.27 0.10 -0.18 7 6 0.02 0.08 -0.08 0.01 -0.06 0.08 0.20 -0.05 0.10 8 1 -0.11 0.29 -0.21 -0.10 -0.08 0.05 0.29 -0.24 0.20 9 1 -0.06 0.09 0.15 -0.03 -0.07 0.07 0.34 -0.05 -0.11 10 6 0.15 0.03 -0.18 0.07 -0.04 -0.06 0.09 -0.11 0.07 11 1 0.10 0.13 -0.18 0.13 -0.07 -0.03 0.18 -0.21 0.09 12 6 0.05 0.19 0.05 0.00 0.03 0.02 -0.03 -0.01 -0.01 13 1 0.23 0.49 0.18 0.06 0.14 0.06 -0.13 -0.02 -0.06 14 1 -0.28 0.01 0.12 -0.17 -0.05 0.01 -0.23 -0.08 -0.11 15 1 -0.06 0.31 0.22 -0.03 0.13 0.09 0.06 0.25 -0.03 16 8 -0.05 -0.05 0.00 -0.03 0.22 0.01 -0.04 -0.11 -0.03 17 8 -0.08 0.02 0.07 0.05 -0.03 -0.07 -0.10 0.02 0.10 18 1 -0.04 0.04 0.04 -0.07 -0.06 0.09 -0.02 0.06 0.04 19 8 -0.06 -0.19 0.04 -0.07 -0.06 -0.08 -0.08 -0.03 -0.13 20 8 0.05 -0.06 0.04 -0.07 0.11 0.00 -0.13 0.17 -0.02 16 17 18 A A A Frequencies -- 648.4374 804.1133 833.8863 Red. masses -- 3.1620 2.6824 2.4960 Frc consts -- 0.7833 1.0219 1.0226 IR Inten -- 2.1710 5.0613 2.9204 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.14 -0.03 -0.07 -0.09 0.00 -0.11 0.28 -0.12 2 6 0.01 -0.08 0.01 0.01 -0.04 0.01 0.03 0.18 0.01 3 1 -0.16 -0.45 0.04 -0.07 -0.18 0.04 -0.07 -0.15 -0.01 4 1 -0.18 0.28 -0.16 -0.07 0.12 -0.05 -0.10 0.42 -0.17 5 6 0.23 0.00 0.05 0.00 0.02 0.03 0.12 -0.02 0.11 6 1 0.21 -0.12 0.05 -0.01 -0.11 0.00 0.30 -0.12 -0.07 7 6 0.14 0.14 -0.15 -0.09 0.19 0.04 -0.08 -0.08 0.11 8 1 0.14 0.18 -0.17 0.03 -0.41 0.30 -0.25 -0.17 0.08 9 1 0.09 0.14 -0.08 0.03 0.14 -0.61 -0.14 -0.10 0.02 10 6 -0.09 0.02 -0.03 -0.09 0.11 0.07 -0.03 0.05 -0.10 11 1 -0.31 0.03 -0.12 0.07 -0.17 0.09 0.06 0.17 -0.05 12 6 -0.10 -0.09 -0.03 0.01 0.05 0.02 -0.05 -0.03 -0.04 13 1 -0.18 -0.18 -0.07 -0.09 -0.12 -0.04 0.20 0.12 0.09 14 1 0.00 -0.04 -0.04 0.16 0.16 -0.07 0.00 -0.06 0.12 15 1 -0.06 -0.13 -0.10 0.07 0.04 -0.06 -0.25 -0.30 0.11 16 8 -0.05 0.04 0.05 0.00 -0.04 -0.05 -0.01 -0.10 -0.10 17 8 -0.11 -0.01 0.06 0.03 0.01 0.00 0.02 0.02 0.02 18 1 -0.09 0.01 0.07 0.04 0.01 -0.01 0.07 0.05 0.00 19 8 0.03 0.05 0.04 0.07 -0.18 -0.10 0.01 0.02 0.02 20 8 0.04 -0.05 0.00 0.01 0.01 0.05 0.01 -0.02 0.00 19 20 21 A A A Frequencies -- 899.9774 912.2108 970.5502 Red. masses -- 2.2828 1.8402 1.9245 Frc consts -- 1.0894 0.9022 1.0681 IR Inten -- 1.5578 0.9553 9.7523 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.11 0.02 -0.07 0.40 -0.16 -0.10 -0.53 0.12 2 6 0.00 -0.08 0.02 -0.01 0.09 0.06 0.10 0.00 -0.08 3 1 -0.01 -0.09 0.02 0.00 -0.26 -0.04 -0.19 0.03 0.12 4 1 0.00 -0.09 0.03 -0.04 0.08 -0.18 -0.12 0.55 0.02 5 6 -0.07 0.06 0.03 -0.03 -0.03 0.08 0.08 -0.01 -0.07 6 1 -0.07 0.01 0.01 -0.11 -0.27 0.08 -0.02 -0.03 0.02 7 6 -0.03 0.16 0.03 -0.02 0.02 -0.12 -0.17 -0.03 -0.01 8 1 -0.13 -0.29 0.14 -0.14 0.07 -0.18 -0.29 -0.14 -0.02 9 1 0.25 0.17 -0.34 -0.05 0.03 0.00 -0.18 -0.05 -0.08 10 6 0.12 -0.05 -0.04 0.04 -0.10 0.06 0.02 -0.08 0.02 11 1 0.20 0.13 0.02 -0.15 -0.19 -0.02 0.07 -0.10 0.05 12 6 -0.02 -0.13 -0.04 0.08 0.02 0.07 0.07 0.01 0.02 13 1 0.04 0.23 0.04 -0.26 -0.13 -0.10 -0.03 0.06 -0.01 14 1 -0.48 -0.40 0.06 -0.05 0.03 -0.15 -0.08 -0.04 -0.03 15 1 -0.08 0.11 0.11 0.35 0.40 -0.13 0.15 0.21 -0.01 16 8 -0.02 -0.05 -0.05 0.00 -0.07 -0.06 0.01 0.07 0.05 17 8 0.05 0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 18 1 0.04 0.01 -0.01 0.05 0.03 -0.02 -0.05 -0.02 0.01 19 8 -0.02 0.11 0.07 -0.02 0.03 0.01 -0.01 0.04 0.02 20 8 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1013.7002 1043.3884 1062.0241 Red. masses -- 3.0752 3.0677 1.4029 Frc consts -- 1.8618 1.9677 0.9323 IR Inten -- 5.7101 1.2459 2.2763 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.33 -0.10 0.02 -0.09 0.03 0.14 -0.05 0.09 2 6 -0.03 0.08 0.03 0.00 -0.08 0.01 -0.06 0.00 -0.05 3 1 0.06 -0.02 -0.06 0.01 -0.06 0.02 0.08 0.38 -0.05 4 1 0.01 -0.05 -0.10 0.03 -0.12 0.06 0.08 -0.25 0.18 5 6 -0.01 -0.11 -0.05 -0.03 0.13 0.07 0.07 -0.01 0.07 6 1 -0.13 -0.22 0.03 0.11 0.24 -0.02 0.31 0.28 -0.06 7 6 -0.04 0.03 -0.03 -0.01 0.02 0.06 -0.02 -0.01 0.01 8 1 0.30 0.05 0.10 -0.42 -0.17 -0.03 -0.25 -0.06 -0.06 9 1 -0.31 -0.03 -0.17 0.36 0.09 0.07 -0.29 -0.06 -0.08 10 6 0.03 0.08 0.07 -0.02 -0.12 -0.08 0.03 0.09 -0.03 11 1 0.29 0.13 0.19 -0.18 -0.18 -0.15 -0.18 0.05 -0.12 12 6 0.01 -0.09 -0.03 -0.01 0.10 0.02 0.01 -0.07 0.07 13 1 0.03 0.19 0.03 0.03 -0.17 -0.01 -0.31 -0.15 -0.08 14 1 -0.34 -0.29 0.06 0.36 0.30 -0.03 -0.17 -0.09 -0.13 15 1 -0.07 0.09 0.12 0.02 -0.15 -0.10 0.20 0.24 -0.07 16 8 0.22 0.09 -0.01 0.20 0.01 -0.12 0.00 0.00 -0.02 17 8 -0.19 -0.08 0.03 -0.16 -0.06 0.04 -0.01 0.00 0.00 18 1 0.01 0.03 -0.08 0.09 0.07 -0.10 0.00 0.01 0.01 19 8 0.02 -0.02 -0.02 -0.03 0.04 0.03 0.01 -0.01 -0.01 20 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1131.7685 1146.6052 1167.7459 Red. masses -- 2.0457 2.1398 2.2815 Frc consts -- 1.5439 1.6575 1.8330 IR Inten -- 12.5663 42.5274 9.6733 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.08 0.01 -0.13 -0.34 0.04 0.13 -0.23 0.14 2 6 0.01 0.03 -0.04 0.10 -0.02 -0.03 -0.04 0.05 -0.14 3 1 -0.06 0.13 0.03 -0.18 -0.15 0.13 -0.07 0.57 0.02 4 1 -0.03 0.15 0.02 -0.08 0.38 -0.01 0.02 0.05 0.27 5 6 -0.04 -0.07 0.01 -0.13 0.08 0.09 0.02 -0.10 0.20 6 1 -0.21 -0.18 0.12 -0.31 0.04 0.21 -0.20 -0.07 0.38 7 6 0.01 0.03 -0.02 0.07 -0.09 -0.01 0.05 0.06 -0.07 8 1 -0.04 0.00 -0.03 -0.03 0.15 -0.13 0.16 0.03 -0.01 9 1 -0.06 0.01 -0.09 0.20 -0.03 0.31 0.03 0.06 -0.02 10 6 0.22 0.05 -0.03 0.00 0.15 0.03 -0.06 -0.08 0.07 11 1 0.40 -0.11 0.02 -0.12 0.31 0.00 0.03 -0.07 0.12 12 6 -0.16 0.00 0.07 0.00 -0.07 0.02 0.02 0.04 -0.07 13 1 -0.20 -0.50 -0.03 -0.17 -0.02 -0.04 0.25 0.20 0.06 14 1 0.28 0.24 -0.05 -0.19 -0.13 -0.04 0.05 -0.01 0.12 15 1 -0.08 -0.35 -0.14 0.05 0.13 0.03 -0.12 -0.07 0.08 16 8 0.00 0.02 0.00 0.03 -0.02 -0.07 -0.01 -0.01 -0.07 17 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 0.01 0.04 0.02 -0.03 0.01 0.01 0.01 19 8 -0.04 0.01 0.02 0.04 -0.05 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1182.3075 1274.8755 1287.7330 Red. masses -- 2.1272 3.8428 1.6264 Frc consts -- 1.7519 3.6799 1.5890 IR Inten -- 12.5852 9.1274 9.9368 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.02 0.04 0.08 -0.01 -0.03 -0.05 0.00 2 6 -0.01 -0.05 0.04 -0.04 0.02 -0.01 0.03 -0.01 0.01 3 1 0.05 -0.14 -0.02 0.05 0.13 -0.04 -0.05 -0.10 0.04 4 1 0.03 -0.17 0.01 0.01 -0.07 0.00 0.00 0.04 0.01 5 6 0.07 0.15 0.02 0.03 -0.07 -0.05 -0.02 0.05 0.04 6 1 0.19 0.32 -0.04 0.01 -0.35 -0.09 0.03 0.31 0.07 7 6 -0.06 -0.04 -0.15 0.01 0.05 0.02 -0.02 -0.01 -0.01 8 1 -0.30 0.11 -0.29 -0.60 -0.15 -0.16 0.61 0.14 0.19 9 1 -0.29 -0.06 0.05 0.39 0.12 0.05 -0.38 -0.09 -0.11 10 6 0.06 0.01 0.17 0.01 0.00 0.05 -0.03 -0.01 -0.09 11 1 0.44 0.02 0.34 -0.16 0.19 0.01 0.26 -0.40 -0.04 12 6 -0.04 0.00 -0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 13 1 0.15 0.04 0.05 0.03 0.01 0.01 -0.04 0.01 0.00 14 1 0.06 -0.01 0.14 0.06 0.02 0.05 0.00 0.03 -0.09 15 1 -0.19 -0.18 0.08 -0.05 0.00 0.03 0.08 0.03 -0.04 16 8 -0.02 -0.04 -0.03 0.00 0.02 0.04 0.00 -0.02 -0.03 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.03 0.02 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 19 8 0.01 -0.03 -0.01 0.17 -0.12 0.21 0.05 -0.02 0.12 20 8 -0.02 0.02 -0.01 -0.16 0.11 -0.22 -0.05 0.03 -0.08 31 32 33 A A A Frequencies -- 1332.9076 1364.2647 1371.7590 Red. masses -- 1.3629 1.2798 1.3226 Frc consts -- 1.4266 1.4035 1.4664 IR Inten -- 2.5430 17.6088 8.6478 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.05 0.03 0.05 0.05 0.03 -0.11 0.02 -0.10 2 6 -0.04 -0.01 -0.01 -0.02 -0.01 0.03 0.04 -0.01 -0.01 3 1 0.07 0.11 -0.06 0.09 -0.05 -0.06 -0.11 0.07 0.11 4 1 0.00 -0.07 0.04 0.00 -0.06 -0.05 -0.02 0.12 -0.01 5 6 0.07 0.02 0.01 0.09 0.02 -0.04 -0.09 -0.04 0.05 6 1 -0.01 -0.19 0.04 -0.45 0.24 0.44 0.47 0.12 -0.36 7 6 -0.08 -0.03 -0.03 -0.04 0.00 0.03 0.00 0.03 -0.04 8 1 0.13 0.06 0.02 0.14 -0.05 0.12 0.18 0.04 0.03 9 1 0.56 0.10 0.20 -0.15 -0.03 -0.05 -0.07 0.02 -0.07 10 6 -0.08 0.02 -0.07 0.03 -0.07 -0.01 0.00 -0.09 0.00 11 1 0.59 0.17 0.23 -0.19 0.60 0.00 0.06 0.64 0.13 12 6 0.01 -0.02 0.06 -0.02 0.01 0.03 -0.03 0.00 0.03 13 1 -0.15 -0.03 -0.01 0.03 -0.07 0.03 0.06 -0.02 0.06 14 1 0.00 0.05 -0.14 0.07 0.06 -0.01 0.13 0.10 -0.03 15 1 0.14 0.12 -0.05 0.08 0.01 -0.08 0.11 0.08 -0.10 16 8 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 0.01 0.02 17 8 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 18 1 0.05 0.03 -0.01 -0.06 -0.03 0.02 -0.01 -0.01 0.01 19 8 0.00 0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 20 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1387.2338 1412.5244 1416.0103 Red. masses -- 1.2127 1.1956 1.2696 Frc consts -- 1.3750 1.4054 1.4998 IR Inten -- 15.2777 30.9888 19.7254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.20 -0.13 -0.01 -0.33 0.21 -0.01 0.01 -0.01 2 6 0.02 -0.02 0.04 -0.02 0.08 -0.03 0.00 0.00 0.01 3 1 0.03 0.08 0.05 -0.04 -0.30 -0.09 0.02 0.00 -0.01 4 1 -0.08 0.18 -0.10 0.15 -0.30 0.05 -0.01 0.02 -0.03 5 6 -0.01 -0.10 -0.02 -0.01 0.04 0.01 0.00 -0.01 -0.01 6 1 -0.03 0.56 0.15 0.00 -0.31 -0.06 -0.06 0.08 0.05 7 6 0.03 0.02 -0.01 0.04 0.00 0.01 0.01 0.00 0.00 8 1 -0.20 -0.06 -0.07 -0.04 -0.07 0.01 -0.07 -0.03 -0.01 9 1 0.15 0.05 0.04 -0.18 -0.03 0.04 0.01 0.00 0.03 10 6 -0.04 0.02 -0.01 -0.02 -0.01 -0.02 0.02 0.03 0.00 11 1 0.18 -0.12 0.07 0.09 0.06 0.04 0.00 -0.15 -0.03 12 6 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.09 -0.11 -0.01 13 1 -0.04 0.03 -0.01 0.02 0.09 0.04 0.25 0.43 0.20 14 1 -0.01 0.00 -0.02 0.09 0.06 -0.06 0.53 0.22 -0.04 15 1 -0.01 0.02 0.03 0.05 0.08 -0.03 0.15 0.51 -0.07 16 8 0.03 -0.01 -0.01 0.04 -0.02 0.00 -0.01 0.01 0.00 17 8 0.00 0.03 -0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 18 1 -0.54 -0.27 0.17 -0.56 -0.28 0.17 0.15 0.08 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.7632 1434.0566 1466.8097 Red. masses -- 1.5196 1.4148 1.0828 Frc consts -- 1.8072 1.7142 1.3726 IR Inten -- 13.0668 20.2028 8.6354 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.19 0.06 -0.10 -0.35 0.21 -0.08 0.02 -0.07 2 6 0.02 0.06 0.01 0.00 0.11 0.01 0.01 -0.02 0.01 3 1 -0.02 -0.17 -0.02 0.02 -0.37 -0.11 0.00 0.11 0.04 4 1 0.08 -0.16 -0.12 0.15 -0.29 -0.11 -0.01 -0.01 -0.07 5 6 -0.02 -0.06 -0.03 0.00 -0.10 0.01 0.00 0.01 0.00 6 1 -0.14 0.17 0.11 0.14 0.44 0.02 0.01 -0.04 -0.03 7 6 0.13 0.04 0.03 -0.09 0.01 -0.04 0.00 0.04 -0.07 8 1 -0.39 -0.14 -0.11 0.17 0.00 0.06 0.11 -0.64 0.24 9 1 -0.29 -0.05 -0.04 0.39 0.11 0.12 -0.19 0.07 0.66 10 6 -0.10 -0.03 -0.04 0.05 0.02 0.02 0.01 0.01 0.00 11 1 0.40 0.10 0.19 -0.15 -0.05 -0.07 -0.03 -0.02 -0.03 12 6 0.03 0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 -0.12 0.03 -0.03 0.02 -0.10 -0.02 -0.07 0.01 -0.03 14 1 -0.06 0.03 -0.14 -0.03 -0.05 0.11 0.02 0.01 -0.01 15 1 0.02 -0.07 0.00 -0.04 0.00 0.03 -0.05 -0.02 0.06 16 8 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.41 0.21 -0.13 0.14 0.07 -0.04 0.02 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.2525 1495.1994 1506.4322 Red. masses -- 1.0597 1.0644 1.0477 Frc consts -- 1.3847 1.4020 1.4008 IR Inten -- 6.1655 4.6753 7.5982 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 0.04 0.31 -0.05 0.00 -0.03 -0.02 -0.01 0.00 2 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.31 -0.30 -0.31 -0.04 0.01 0.03 0.02 0.03 -0.01 4 1 -0.17 0.40 0.17 0.02 -0.04 0.00 -0.01 0.00 -0.04 5 6 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.06 0.07 -0.07 0.02 0.03 0.00 0.00 0.00 0.00 7 6 0.02 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 -0.09 0.02 0.04 0.05 0.00 -0.03 -0.06 0.00 9 1 -0.06 0.01 0.07 0.07 0.01 -0.04 0.03 0.01 0.08 10 6 0.00 -0.01 0.00 0.04 -0.01 0.03 -0.01 0.03 0.02 11 1 0.02 0.03 0.01 -0.12 0.01 -0.03 -0.03 -0.09 0.00 12 6 0.00 0.00 0.01 0.02 -0.02 0.03 -0.04 0.02 0.03 13 1 -0.03 0.05 0.00 -0.28 0.54 -0.02 0.50 0.01 0.23 14 1 -0.01 0.02 -0.07 0.00 0.20 -0.61 -0.35 -0.06 -0.23 15 1 -0.01 -0.05 0.00 -0.14 -0.39 0.07 0.37 -0.25 -0.54 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 -0.01 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 43 44 45 A A A Frequencies -- 1517.9026 3019.2731 3055.9276 Red. masses -- 1.0518 1.0840 1.0363 Frc consts -- 1.4278 5.8222 5.7018 IR Inten -- 5.6142 38.7551 10.6119 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.29 -0.11 0.02 -0.01 -0.03 0.00 0.00 0.01 2 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.49 -0.31 0.24 -0.03 0.01 -0.04 0.00 0.00 0.00 4 1 0.14 -0.06 0.66 -0.03 -0.01 0.01 0.00 0.00 0.00 5 6 0.01 -0.02 -0.03 -0.05 0.02 -0.06 0.00 0.00 0.00 6 1 -0.04 0.09 0.03 0.60 -0.17 0.76 -0.01 0.00 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.03 -0.07 0.01 0.03 -0.04 -0.09 0.02 -0.02 -0.05 9 1 0.03 0.02 0.06 -0.02 0.09 -0.01 -0.01 0.07 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 13 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.25 -0.09 0.63 14 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.24 -0.46 -0.17 15 1 0.02 0.00 -0.03 0.00 0.00 0.00 -0.35 0.11 -0.31 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3066.2883 3069.6407 3107.4484 Red. masses -- 1.0391 1.0596 1.0887 Frc consts -- 5.7562 5.8827 6.1941 IR Inten -- 14.0573 12.2810 4.2158 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.27 0.48 -0.09 0.09 0.16 0.00 0.00 -0.01 2 6 0.01 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 3 1 -0.30 0.09 -0.45 -0.12 0.04 -0.18 -0.01 0.00 -0.01 4 1 0.42 0.17 -0.06 0.15 0.06 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 0.00 -0.03 0.08 -0.02 0.09 0.00 0.00 0.01 7 6 0.00 -0.01 0.02 0.01 0.03 -0.06 -0.01 0.03 0.01 8 1 0.09 -0.09 -0.23 -0.25 0.24 0.63 0.07 -0.06 -0.16 9 1 -0.04 0.20 -0.01 0.10 -0.56 0.04 0.06 -0.36 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.07 11 1 -0.01 0.00 0.03 0.03 0.01 -0.08 -0.33 -0.12 0.79 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 13 1 0.01 0.00 -0.03 -0.02 -0.01 0.06 0.06 0.02 -0.15 14 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.07 -0.14 -0.05 15 1 0.02 0.00 0.01 -0.03 0.01 -0.03 -0.10 0.03 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3116.0082 3137.0780 3142.4834 Red. masses -- 1.1006 1.1008 1.1018 Frc consts -- 6.2960 6.3829 6.4107 IR Inten -- 5.5890 16.7000 18.7488 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.02 0.03 -0.03 -0.05 -0.31 0.33 0.56 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.09 3 1 -0.02 0.01 -0.03 -0.03 0.01 -0.05 0.38 -0.13 0.53 4 1 0.01 0.00 0.00 0.01 0.01 0.00 -0.15 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.05 7 6 0.03 -0.07 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.20 0.18 0.52 -0.03 0.03 0.08 -0.02 0.01 0.04 9 1 -0.12 0.67 -0.07 -0.01 0.08 -0.01 0.00 0.02 0.00 10 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.13 -0.05 0.32 -0.13 -0.05 0.30 -0.02 -0.01 0.05 12 6 -0.01 0.01 0.02 0.03 -0.04 -0.07 0.00 0.00 0.00 13 1 0.06 0.02 -0.15 -0.23 -0.09 0.58 -0.02 -0.01 0.04 14 1 0.08 -0.15 -0.05 -0.28 0.57 0.19 -0.02 0.04 0.01 15 1 -0.03 0.01 -0.02 0.12 -0.04 0.08 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 -- 3150.9727 3157.4421 3830.9813 Red. masses -- 1.1026 1.1025 1.0685 Frc consts -- 6.4501 6.4759 9.2396 IR Inten -- 8.7353 14.5181 39.8590 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.08 -0.10 -0.18 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.09 -0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.24 -0.09 0.37 0.00 0.00 0.00 4 1 -0.01 -0.01 0.00 0.78 0.33 -0.12 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.03 -0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 -0.02 0.22 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.19 -0.38 -0.15 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.63 -0.19 0.54 0.01 0.00 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 -0.04 0.05 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 -0.79 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 664.309112010.494462302.82792 X 0.99911 0.04135 0.00781 Y -0.04145 0.99905 0.01315 Z -0.00726 -0.01346 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13038 0.04308 0.03761 Rotational constants (GHZ): 2.71672 0.89766 0.78371 Zero-point vibrational energy 435848.3 (Joules/Mol) 104.17025 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.58 108.93 120.83 168.16 287.64 (Kelvin) 317.49 355.51 372.58 413.31 440.49 457.32 547.07 642.93 692.83 786.43 932.96 1156.94 1199.77 1294.87 1312.47 1396.40 1458.49 1501.20 1528.01 1628.36 1649.71 1680.12 1701.07 1834.26 1852.76 1917.75 1962.87 1973.65 1995.92 2032.31 2037.32 2044.16 2063.29 2110.41 2142.70 2151.26 2167.42 2183.92 4344.06 4396.79 4411.70 4416.52 4470.92 4483.24 4513.55 4521.33 4533.54 4542.85 5511.92 Zero-point correction= 0.166006 (Hartree/Particle) Thermal correction to Energy= 0.176965 Thermal correction to Enthalpy= 0.177909 Thermal correction to Gibbs Free Energy= 0.128546 Sum of electronic and zero-point Energies= -497.698242 Sum of electronic and thermal Energies= -497.687283 Sum of electronic and thermal Enthalpies= -497.686339 Sum of electronic and thermal Free Energies= -497.735702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.047 38.368 103.893 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.510 Vibrational 109.270 32.406 32.392 Vibration 1 0.595 1.977 4.800 Vibration 2 0.599 1.965 3.999 Vibration 3 0.601 1.960 3.796 Vibration 4 0.608 1.935 3.151 Vibration 5 0.638 1.840 2.134 Vibration 6 0.647 1.810 1.954 Vibration 7 0.661 1.768 1.751 Vibration 8 0.668 1.748 1.669 Vibration 9 0.684 1.697 1.490 Vibration 10 0.697 1.662 1.383 Vibration 11 0.704 1.639 1.321 Vibration 12 0.750 1.512 1.038 Vibration 13 0.806 1.368 0.805 Vibration 14 0.838 1.291 0.706 Vibration 15 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.746731D-59 -59.126836 -136.144571 Total V=0 0.169979D+18 17.230394 39.674449 Vib (Bot) 0.963934D-73 -73.015953 -168.125444 Vib (Bot) 1 0.409753D+01 0.612522 1.410385 Vib (Bot) 2 0.272198D+01 0.434886 1.001361 Vib (Bot) 3 0.245079D+01 0.389306 0.896410 Vib (Bot) 4 0.174968D+01 0.242959 0.559434 Vib (Bot) 5 0.997388D+00 -0.001136 -0.002616 Vib (Bot) 6 0.896131D+00 -0.047628 -0.109668 Vib (Bot) 7 0.790966D+00 -0.101842 -0.234500 Vib (Bot) 8 0.750446D+00 -0.124680 -0.287087 Vib (Bot) 9 0.666688D+00 -0.176077 -0.405433 Vib (Bot) 10 0.619003D+00 -0.208307 -0.479645 Vib (Bot) 11 0.592162D+00 -0.227559 -0.523975 Vib (Bot) 12 0.475435D+00 -0.322909 -0.743525 Vib (Bot) 13 0.384740D+00 -0.414833 -0.955189 Vib (Bot) 14 0.346853D+00 -0.459854 -1.058853 Vib (Bot) 15 0.288046D+00 -0.540539 -1.244637 Vib (V=0) 0.219421D+04 3.341277 7.693575 Vib (V=0) 1 0.462792D+01 0.665386 1.532109 Vib (V=0) 2 0.326753D+01 0.514219 1.184033 Vib (V=0) 3 0.300127D+01 0.477305 1.099036 Vib (V=0) 4 0.231972D+01 0.365436 0.841447 Vib (V=0) 5 0.161570D+01 0.208360 0.479767 Vib (V=0) 6 0.152618D+01 0.183607 0.422770 Vib (V=0) 7 0.143575D+01 0.157079 0.361687 Vib (V=0) 8 0.140176D+01 0.146673 0.337728 Vib (V=0) 9 0.133335D+01 0.124944 0.287695 Vib (V=0) 10 0.129572D+01 0.112510 0.259064 Vib (V=0) 11 0.127502D+01 0.105517 0.242962 Vib (V=0) 12 0.118996D+01 0.075531 0.173916 Vib (V=0) 13 0.113089D+01 0.053421 0.123007 Vib (V=0) 14 0.110853D+01 0.044747 0.103034 Vib (V=0) 15 0.107704D+01 0.032230 0.074213 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.627789D+06 5.797814 13.349959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000395 -0.000001722 -0.000004673 2 6 0.000003756 -0.000003496 0.000001643 3 1 0.000001441 0.000001109 0.000004756 4 1 -0.000013673 0.000001698 0.000002979 5 6 0.000001354 0.000023739 0.000005768 6 1 -0.000008250 -0.000000105 -0.000001219 7 6 -0.000009974 0.000012914 0.000000343 8 1 0.000000175 -0.000003644 0.000000295 9 1 -0.000005065 0.000010424 -0.000003388 10 6 -0.000016585 0.000010659 -0.000018656 11 1 0.000005718 -0.000001012 -0.000003023 12 6 -0.000003889 -0.000001956 0.000000960 13 1 0.000001496 -0.000000804 -0.000004507 14 1 -0.000003249 0.000006969 0.000003262 15 1 0.000004901 -0.000005065 0.000003708 16 8 -0.000003829 -0.000012819 -0.000007508 17 8 0.000027480 -0.000038947 0.000010443 18 1 -0.000015158 0.000032477 -0.000014020 19 8 -0.000013902 0.000014435 -0.000018834 20 8 0.000047648 -0.000044853 0.000041672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047648 RMS 0.000014833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074380 RMS 0.000012753 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00207 0.00293 0.00311 0.00357 0.00457 Eigenvalues --- 0.00551 0.00957 0.03393 0.03658 0.03733 Eigenvalues --- 0.03936 0.04430 0.04438 0.04514 0.04524 Eigenvalues --- 0.05472 0.05849 0.06856 0.07263 0.07795 Eigenvalues --- 0.10853 0.12470 0.12493 0.13257 0.13460 Eigenvalues --- 0.14282 0.14686 0.17535 0.17928 0.18657 Eigenvalues --- 0.19335 0.20039 0.23416 0.24616 0.27128 Eigenvalues --- 0.28283 0.29888 0.31219 0.32124 0.32808 Eigenvalues --- 0.33776 0.33873 0.34115 0.34217 0.34327 Eigenvalues --- 0.34605 0.34637 0.34937 0.35028 0.35166 Eigenvalues --- 0.36005 0.43309 0.52619 0.53713 Angle between quadratic step and forces= 74.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021175 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 2.05928 0.00000 0.00000 -0.00001 -0.00001 2.05927 R2 2.05796 0.00000 0.00000 -0.00001 -0.00001 2.05794 R3 2.05463 -0.00001 0.00000 -0.00003 -0.00003 2.05460 R4 2.86675 0.00000 0.00000 -0.00003 -0.00003 2.86672 R5 2.07042 -0.00001 0.00000 -0.00002 -0.00002 2.07040 R6 2.88213 -0.00001 0.00000 0.00001 0.00001 2.88214 R7 2.69918 0.00002 0.00000 0.00005 0.00005 2.69923 R8 2.06331 0.00000 0.00000 -0.00001 -0.00001 2.06331 R9 2.06067 -0.00001 0.00000 -0.00003 -0.00003 2.06064 R10 2.87503 -0.00002 0.00000 -0.00005 -0.00005 2.87498 R11 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R12 2.85992 0.00000 0.00000 0.00000 0.00000 2.85992 R13 2.76666 -0.00003 0.00000 -0.00010 -0.00010 2.76656 R14 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06111 R15 2.05882 -0.00001 0.00000 -0.00002 -0.00002 2.05879 R16 2.05643 -0.00001 0.00000 -0.00002 -0.00002 2.05642 R17 2.68889 0.00001 0.00000 0.00003 0.00003 2.68892 R18 1.81854 -0.00004 0.00000 -0.00008 -0.00008 1.81846 R19 2.45478 -0.00007 0.00000 -0.00012 -0.00012 2.45466 A1 1.88978 0.00000 0.00000 -0.00004 -0.00004 1.88974 A2 1.89796 0.00000 0.00000 -0.00002 -0.00002 1.89794 A3 1.91969 0.00000 0.00000 -0.00004 -0.00004 1.91965 A4 1.89385 0.00000 0.00000 -0.00001 -0.00001 1.89385 A5 1.93892 0.00000 0.00000 0.00002 0.00002 1.93894 A6 1.92275 0.00001 0.00000 0.00009 0.00009 1.92284 A7 1.91123 0.00000 0.00000 0.00003 0.00003 1.91125 A8 2.00695 -0.00001 0.00000 -0.00002 -0.00002 2.00693 A9 1.95464 0.00002 0.00000 0.00008 0.00008 1.95472 A10 1.88497 0.00000 0.00000 -0.00004 -0.00004 1.88493 A11 1.88541 0.00000 0.00000 0.00001 0.00001 1.88542 A12 1.81474 -0.00001 0.00000 -0.00006 -0.00006 1.81468 A13 1.89809 0.00000 0.00000 0.00004 0.00004 1.89813 A14 1.88749 0.00001 0.00000 -0.00002 -0.00002 1.88747 A15 2.02304 -0.00001 0.00000 -0.00001 -0.00001 2.02303 A16 1.86417 0.00000 0.00000 -0.00002 -0.00002 1.86415 A17 1.89298 0.00000 0.00000 0.00003 0.00003 1.89301 A18 1.89195 0.00000 0.00000 -0.00003 -0.00003 1.89192 A19 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A20 1.97789 0.00001 0.00000 0.00000 0.00000 1.97789 A21 1.84798 -0.00002 0.00000 -0.00009 -0.00009 1.84789 A22 1.93422 0.00000 0.00000 0.00004 0.00004 1.93426 A23 1.84983 0.00001 0.00000 0.00005 0.00005 1.84988 A24 1.89762 0.00001 0.00000 0.00001 0.00001 1.89764 A25 1.93286 0.00000 0.00000 0.00000 0.00000 1.93286 A26 1.91188 0.00000 0.00000 -0.00001 -0.00001 1.91188 A27 1.92387 0.00000 0.00000 0.00003 0.00003 1.92390 A28 1.89592 0.00000 0.00000 -0.00001 -0.00001 1.89591 A29 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A30 1.89524 0.00000 0.00000 -0.00002 -0.00002 1.89522 A31 1.89633 0.00002 0.00000 0.00002 0.00002 1.89635 A32 1.76657 0.00001 0.00000 0.00002 0.00002 1.76658 A33 1.95783 -0.00006 0.00000 -0.00011 -0.00011 1.95772 D1 -1.12014 0.00000 0.00000 -0.00023 -0.00023 -1.12037 D2 1.00550 0.00000 0.00000 -0.00027 -0.00027 1.00522 D3 3.07198 -0.00001 0.00000 -0.00031 -0.00031 3.07167 D4 3.07099 0.00001 0.00000 -0.00017 -0.00017 3.07082 D5 -1.08656 0.00000 0.00000 -0.00021 -0.00021 -1.08677 D6 0.97992 0.00000 0.00000 -0.00025 -0.00025 0.97968 D7 0.97182 0.00000 0.00000 -0.00023 -0.00023 0.97159 D8 3.09745 0.00000 0.00000 -0.00027 -0.00027 3.09718 D9 -1.11925 -0.00001 0.00000 -0.00031 -0.00031 -1.11956 D10 -1.18155 0.00000 0.00000 -0.00017 -0.00017 -1.18172 D11 3.08342 0.00000 0.00000 -0.00017 -0.00017 3.08325 D12 0.95577 0.00000 0.00000 -0.00011 -0.00011 0.95566 D13 0.95825 0.00000 0.00000 -0.00018 -0.00018 0.95806 D14 -1.05997 0.00000 0.00000 -0.00018 -0.00018 -1.06014 D15 3.09557 0.00000 0.00000 -0.00012 -0.00012 3.09545 D16 2.95828 0.00000 0.00000 -0.00022 -0.00022 2.95806 D17 0.94007 -0.00001 0.00000 -0.00021 -0.00021 0.93986 D18 -1.18758 0.00000 0.00000 -0.00016 -0.00016 -1.18774 D19 1.07198 0.00001 0.00000 0.00006 0.00006 1.07204 D20 -1.03413 0.00000 0.00000 -0.00003 -0.00003 -1.03416 D21 -3.03386 0.00000 0.00000 0.00004 0.00004 -3.03382 D22 0.52018 0.00000 0.00000 0.00015 0.00015 0.52033 D23 2.71936 0.00000 0.00000 0.00019 0.00019 2.71956 D24 -1.48533 0.00000 0.00000 0.00015 0.00015 -1.48518 D25 2.66020 0.00000 0.00000 0.00022 0.00022 2.66042 D26 -1.42381 0.00000 0.00000 0.00027 0.00027 -1.42354 D27 0.65468 0.00000 0.00000 0.00022 0.00022 0.65491 D28 -1.60509 0.00000 0.00000 0.00020 0.00020 -1.60489 D29 0.59409 0.00000 0.00000 0.00024 0.00024 0.59433 D30 2.67258 0.00000 0.00000 0.00020 0.00020 2.67278 D31 0.92091 -0.00001 0.00000 0.00000 0.00000 0.92091 D32 -1.16991 -0.00001 0.00000 0.00001 0.00001 -1.16989 D33 3.02889 -0.00001 0.00000 0.00002 0.00002 3.02891 D34 3.12791 0.00000 0.00000 0.00001 0.00001 3.12792 D35 1.03709 0.00000 0.00000 0.00003 0.00003 1.03712 D36 -1.04730 0.00000 0.00000 0.00003 0.00003 -1.04727 D37 -1.12881 0.00001 0.00000 0.00010 0.00010 -1.12871 D38 3.06356 0.00001 0.00000 0.00012 0.00012 3.06368 D39 0.97917 0.00001 0.00000 0.00012 0.00012 0.97929 D40 2.85477 0.00000 0.00000 -0.00015 -0.00015 2.85462 D41 0.78239 0.00000 0.00000 -0.00011 -0.00011 0.78228 D42 -1.29771 0.00000 0.00000 -0.00019 -0.00019 -1.29790 D43 1.88997 0.00000 0.00000 0.00066 0.00066 1.89063 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.217618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0956 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5252 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4283 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5214 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4641 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.2762 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.745 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.99 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5099 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0918 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1657 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.5052 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.99 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9924 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.0007 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0261 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.9771 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7525 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1449 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.9114 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8091 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.46 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.4007 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6666 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3247 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.8817 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8226 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9876 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.7259 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7448 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5427 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2297 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6284 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.059 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5891 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.6518 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2168 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1755 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -64.1793 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.6107 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.0115 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.9547 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.2553 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.1455 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.6809 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 177.4709 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.1283 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -67.6978 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 176.667 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 54.7617 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 54.9034 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -60.7318 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 177.3629 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 169.4971 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 53.862 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -68.0433 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 61.4199 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -59.2515 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -173.8272 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 29.8043 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 155.808 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -85.1034 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 152.4182 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -81.5781 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 37.5105 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -91.965 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 34.0387 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 153.1273 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.7643 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.0307 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.5425 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 179.2158 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.4208 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -60.006 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.6761 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 175.5289 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.1021 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 163.5662 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.8275 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.3534 -DE/DX = 0.0 ! ! 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T. A. EDISON. Job cpu time: 4 days 3 hours 19 minutes 18.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 05:54:19 2017.