Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224575/Gau-110932.inp" -scrdir="/scratch/7224575/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 110942. 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-r021.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 0.5266 -1.20188 1.84654 6 1.35118 -0.57214 1.49319 1 1.45291 0.28795 2.16615 1 2.26895 -1.16417 1.54583 6 1.1115 -0.11125 0.0584 1 0.95168 -0.97648 -0.59771 6 -0.04439 0.88812 -0.1055 1 -0.06562 1.24078 -1.14422 1 0.1505 1.76465 0.52558 6 -1.42201 0.34284 0.25978 1 -1.43353 -0.11728 1.25185 6 -2.53949 1.36985 0.13236 1 -2.55285 1.81237 -0.87002 1 -2.39249 2.17213 0.86436 1 -3.50829 0.89953 0.32513 8 2.24141 0.62802 -0.44543 8 3.37148 -0.28889 -0.5315 1 3.51792 -0.28725 -1.49491 8 -1.67855 -0.76447 -0.68796 8 -2.64139 -1.56652 -0.26611 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) 1.0968 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5259 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.5368 estimate D2E/DX2 ! ! R7 R(5,16) 1.4412 estimate D2E/DX2 ! ! R8 R(7,8) 1.0972 estimate D2E/DX2 ! ! R9 R(7,9) 1.0975 estimate D2E/DX2 ! ! R10 R(7,10) 1.526 estimate D2E/DX2 ! ! R11 R(10,11) 1.0936 estimate D2E/DX2 ! ! R12 R(10,12) 1.5231 estimate D2E/DX2 ! ! R13 R(10,19) 1.4799 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4578 estimate D2E/DX2 ! ! R18 R(17,18) 0.9745 estimate D2E/DX2 ! ! R19 R(19,20) 1.3222 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8152 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.7487 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0077 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.494 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7711 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.916 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2953 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.5092 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.1305 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8381 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.032 estimate D2E/DX2 ! ! A12 A(7,5,16) 102.6403 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9386 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.9335 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.9055 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9241 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.906 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.9418 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.1476 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.6654 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.6977 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.6011 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.3258 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.8904 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9641 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.836 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.1875 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4805 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.9047 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4081 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.8039 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0094 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.0725 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -55.6456 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 68.8447 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.4311 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -176.6531 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -52.1628 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.5614 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 63.4622 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -172.0476 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.3233 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 173.8393 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 57.5393 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -63.6811 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -61.4285 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -177.7285 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 61.0511 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 53.29 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -63.01 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 175.7696 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 65.6306 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.4927 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -171.5178 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 51.655 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 178.0357 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -62.6008 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 174.1521 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -59.4671 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 59.8963 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -70.1051 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 56.2756 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 175.6391 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.564 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -65.3749 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.2642 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.2458 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 61.8153 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -57.5455 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.9642 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 177.0969 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 57.736 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 162.0767 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 43.1913 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -75.4537 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 116.0096 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 0.526602 -1.201877 1.846542 2 6 0 1.351180 -0.572135 1.493186 3 1 0 1.452907 0.287952 2.166146 4 1 0 2.268951 -1.164170 1.545825 5 6 0 1.111497 -0.111252 0.058404 6 1 0 0.951678 -0.976475 -0.597708 7 6 0 -0.044392 0.888119 -0.105499 8 1 0 -0.065622 1.240781 -1.144216 9 1 0 0.150501 1.764647 0.525581 10 6 0 -1.422011 0.342839 0.259784 11 1 0 -1.433532 -0.117275 1.251846 12 6 0 -2.539490 1.369846 0.132355 13 1 0 -2.552845 1.812369 -0.870021 14 1 0 -2.392492 2.172133 0.864356 15 1 0 -3.508294 0.899528 0.325130 16 8 0 2.241405 0.628017 -0.445427 17 8 0 3.371475 -0.288890 -0.531496 18 1 0 3.517925 -0.287248 -1.494906 19 8 0 -1.678554 -0.764467 -0.687959 20 8 0 -2.641386 -1.566518 -0.266111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096068 0.000000 3 H 1.783193 1.096801 0.000000 4 H 1.768511 1.093426 1.777466 0.000000 5 C 2.174627 1.525929 2.172211 2.158879 0.000000 6 H 2.491155 2.166779 3.080405 2.522929 1.097559 7 C 2.916262 2.575996 2.786122 3.505755 1.536778 8 H 3.906653 3.499983 3.764613 4.297713 2.158680 9 H 3.269045 2.799721 2.562878 3.755888 2.158880 10 C 2.949753 3.170023 3.449983 4.189055 2.581747 11 H 2.317790 2.831919 3.054780 3.858859 2.810963 12 C 4.353518 4.556365 4.609342 5.616070 3.940663 13 H 5.093956 5.148982 5.252448 6.160017 4.241426 14 H 4.568341 4.684177 4.475700 5.772726 4.259266 15 H 4.796976 5.210051 5.326995 6.255038 4.736590 16 O 3.397379 2.447669 2.749125 2.679137 1.441200 17 O 3.818627 2.874223 3.360197 2.509370 2.342443 18 H 4.577099 3.701978 4.242459 3.402201 2.869607 19 O 3.387881 3.738138 4.365724 4.553279 2.961103 20 O 3.825234 4.474875 5.110594 5.249420 4.038222 6 7 8 9 10 6 H 0.000000 7 C 2.170515 0.000000 8 H 2.499959 1.097157 0.000000 9 H 3.068780 1.097518 1.763340 0.000000 10 C 2.847856 1.525974 2.148792 2.136581 0.000000 11 H 3.138200 2.186987 3.075160 2.564810 1.093629 12 C 4.269247 2.552283 2.786811 2.747098 1.523070 13 H 4.487035 2.780480 2.566744 3.042706 2.171351 14 H 4.820253 2.846557 3.211869 2.597619 2.157234 15 H 4.925684 3.490586 3.758646 3.765022 2.160266 16 O 2.064214 2.325526 2.487199 2.570343 3.741559 17 O 2.516461 3.637990 3.811687 3.963471 4.899256 18 H 2.804572 4.000255 3.911479 4.430822 5.280049 19 O 2.640305 2.395994 2.613568 3.348812 1.479918 20 O 3.656257 3.577068 3.909803 4.417926 2.325744 11 12 13 14 15 11 H 0.000000 12 C 2.165163 0.000000 13 H 3.078751 1.095793 0.000000 14 H 2.512199 1.095946 1.778541 0.000000 15 H 2.489443 1.094049 1.781726 1.776317 0.000000 16 O 4.115988 4.872484 4.956592 5.056958 5.807453 17 O 5.128143 6.175080 6.295034 6.420931 7.034015 18 H 5.664845 6.487389 6.453923 6.822588 7.354504 19 O 2.059548 2.443239 2.727199 3.397500 2.672672 20 O 2.421448 2.965028 3.433573 3.913747 2.680015 16 17 18 19 20 16 O 0.000000 17 O 1.457801 0.000000 18 H 1.889079 0.974479 0.000000 19 O 4.167003 5.074785 5.280369 0.000000 20 O 5.356285 6.152825 6.409647 1.322228 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 0.526602 -1.201877 1.846542 2 6 0 1.351180 -0.572135 1.493186 3 1 0 1.452907 0.287952 2.166146 4 1 0 2.268951 -1.164170 1.545825 5 6 0 1.111497 -0.111252 0.058404 6 1 0 0.951678 -0.976475 -0.597708 7 6 0 -0.044392 0.888119 -0.105499 8 1 0 -0.065622 1.240781 -1.144216 9 1 0 0.150501 1.764647 0.525581 10 6 0 -1.422011 0.342839 0.259784 11 1 0 -1.433532 -0.117275 1.251846 12 6 0 -2.539490 1.369846 0.132355 13 1 0 -2.552845 1.812369 -0.870021 14 1 0 -2.392492 2.172133 0.864356 15 1 0 -3.508294 0.899528 0.325130 16 8 0 2.241405 0.628017 -0.445427 17 8 0 3.371475 -0.288890 -0.531496 18 1 0 3.517925 -0.287248 -1.494906 19 8 0 -1.678554 -0.764467 -0.687959 20 8 0 -2.641386 -1.566518 -0.266111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9265801 0.7568471 0.7055798 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 485.1993078626 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 = 485.1877310540 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.77D-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) = -497.863434499 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37402 -19.32763 -19.31783 -19.31535 -10.36867 Alpha occ. eigenvalues -- -10.35391 -10.30964 -10.29792 -10.28313 -1.29463 Alpha occ. eigenvalues -- -1.22392 -1.02657 -0.99405 -0.88737 -0.85333 Alpha occ. eigenvalues -- -0.80400 -0.72277 -0.68608 -0.62729 -0.62156 Alpha occ. eigenvalues -- -0.60015 -0.58204 -0.56916 -0.56078 -0.52488 Alpha occ. eigenvalues -- -0.51056 -0.49525 -0.49380 -0.48535 -0.47766 Alpha occ. eigenvalues -- -0.45341 -0.44434 -0.42662 -0.40029 -0.37334 Alpha occ. eigenvalues -- -0.37110 -0.35943 Alpha virt. eigenvalues -- 0.02935 0.03263 0.03694 0.04429 0.05100 Alpha virt. eigenvalues -- 0.05574 0.05888 0.06523 0.06801 0.07496 Alpha virt. eigenvalues -- 0.08055 0.09106 0.10728 0.10784 0.11112 Alpha virt. eigenvalues -- 0.11358 0.12104 0.12317 0.12531 0.13162 Alpha virt. eigenvalues -- 0.13403 0.13569 0.14281 0.14879 0.15143 Alpha virt. eigenvalues -- 0.15668 0.15900 0.15907 0.16882 0.17196 Alpha virt. eigenvalues -- 0.17749 0.18842 0.19387 0.19709 0.20014 Alpha virt. eigenvalues -- 0.20995 0.21129 0.21515 0.21979 0.22506 Alpha virt. eigenvalues -- 0.23330 0.23438 0.24161 0.24736 0.25396 Alpha virt. eigenvalues -- 0.25856 0.26033 0.27027 0.27335 0.27767 Alpha virt. eigenvalues -- 0.28175 0.29339 0.29618 0.30224 0.30328 Alpha virt. eigenvalues -- 0.30747 0.31137 0.31519 0.32401 0.32900 Alpha virt. eigenvalues -- 0.33648 0.33774 0.34106 0.35008 0.35332 Alpha virt. eigenvalues -- 0.35592 0.35997 0.36906 0.37196 0.37673 Alpha virt. eigenvalues -- 0.37999 0.38438 0.38710 0.38958 0.39659 Alpha virt. eigenvalues -- 0.40004 0.40451 0.41461 0.41680 0.42409 Alpha virt. eigenvalues -- 0.42918 0.43237 0.43992 0.44102 0.44417 Alpha virt. eigenvalues -- 0.44450 0.45111 0.45558 0.46088 0.46356 Alpha virt. eigenvalues -- 0.46510 0.47250 0.47582 0.48622 0.49605 Alpha virt. eigenvalues -- 0.50156 0.50553 0.51065 0.51541 0.52469 Alpha virt. eigenvalues -- 0.52746 0.53647 0.54273 0.54639 0.55047 Alpha virt. eigenvalues -- 0.55671 0.56486 0.57419 0.58580 0.59122 Alpha virt. eigenvalues -- 0.59303 0.60198 0.60375 0.60802 0.61957 Alpha virt. eigenvalues -- 0.62672 0.63032 0.63498 0.64197 0.64992 Alpha virt. eigenvalues -- 0.65377 0.66608 0.67458 0.68305 0.69005 Alpha virt. eigenvalues -- 0.69735 0.70130 0.71015 0.72542 0.73482 Alpha virt. eigenvalues -- 0.73709 0.74184 0.74651 0.75394 0.76223 Alpha virt. eigenvalues -- 0.77167 0.77570 0.77872 0.78592 0.78759 Alpha virt. eigenvalues -- 0.79303 0.80231 0.81334 0.82188 0.82667 Alpha virt. eigenvalues -- 0.83182 0.83572 0.83825 0.84866 0.85270 Alpha virt. eigenvalues -- 0.85910 0.86950 0.87227 0.87921 0.88213 Alpha virt. eigenvalues -- 0.88900 0.89402 0.90085 0.90749 0.90934 Alpha virt. eigenvalues -- 0.91760 0.92080 0.92598 0.93938 0.94479 Alpha virt. eigenvalues -- 0.94629 0.94863 0.96021 0.96891 0.97620 Alpha virt. eigenvalues -- 0.98629 0.99143 0.99731 0.99813 1.00491 Alpha virt. eigenvalues -- 1.00599 1.01302 1.02042 1.03134 1.03703 Alpha virt. eigenvalues -- 1.03989 1.04458 1.04547 1.06033 1.06834 Alpha virt. eigenvalues -- 1.07588 1.08165 1.09504 1.09885 1.10452 Alpha virt. eigenvalues -- 1.10715 1.11312 1.11715 1.12466 1.13254 Alpha virt. eigenvalues -- 1.14577 1.15556 1.15926 1.16115 1.16788 Alpha virt. eigenvalues -- 1.17738 1.18375 1.18774 1.19032 1.19484 Alpha virt. eigenvalues -- 1.21591 1.22827 1.23084 1.23705 1.24739 Alpha virt. eigenvalues -- 1.26258 1.26970 1.27547 1.29259 1.29694 Alpha virt. eigenvalues -- 1.30202 1.30791 1.31702 1.32103 1.33234 Alpha virt. eigenvalues -- 1.34389 1.34866 1.36008 1.36703 1.37117 Alpha virt. eigenvalues -- 1.37733 1.39312 1.40133 1.41244 1.41499 Alpha virt. eigenvalues -- 1.42167 1.43751 1.44211 1.45168 1.45671 Alpha virt. eigenvalues -- 1.46931 1.47002 1.47451 1.48208 1.49188 Alpha virt. eigenvalues -- 1.50243 1.50854 1.51382 1.52945 1.53599 Alpha virt. eigenvalues -- 1.54222 1.54647 1.55121 1.55960 1.56457 Alpha virt. eigenvalues -- 1.57030 1.58133 1.59597 1.59685 1.59924 Alpha virt. eigenvalues -- 1.61311 1.61782 1.62186 1.63055 1.63670 Alpha virt. eigenvalues -- 1.64626 1.65198 1.65342 1.65946 1.67425 Alpha virt. eigenvalues -- 1.67773 1.68265 1.69044 1.70781 1.71625 Alpha virt. eigenvalues -- 1.72622 1.72960 1.74368 1.74862 1.75868 Alpha virt. eigenvalues -- 1.76723 1.77682 1.78146 1.78646 1.79416 Alpha virt. eigenvalues -- 1.81226 1.81751 1.82290 1.82634 1.84105 Alpha virt. eigenvalues -- 1.84736 1.85671 1.86757 1.87591 1.88133 Alpha virt. eigenvalues -- 1.88853 1.90021 1.90504 1.92288 1.93037 Alpha virt. eigenvalues -- 1.94388 1.96497 1.96823 1.98197 1.99420 Alpha virt. eigenvalues -- 2.00426 2.01208 2.02425 2.03141 2.04758 Alpha virt. eigenvalues -- 2.05308 2.06515 2.07065 2.07827 2.08944 Alpha virt. eigenvalues -- 2.10279 2.11477 2.12165 2.12929 2.13685 Alpha virt. eigenvalues -- 2.13884 2.15298 2.16291 2.17127 2.17938 Alpha virt. eigenvalues -- 2.19177 2.19732 2.21302 2.21847 2.22534 Alpha virt. eigenvalues -- 2.24143 2.25487 2.26665 2.26862 2.28384 Alpha virt. eigenvalues -- 2.30007 2.31404 2.31787 2.33233 2.35010 Alpha virt. eigenvalues -- 2.35819 2.36808 2.38792 2.39931 2.40744 Alpha virt. eigenvalues -- 2.42221 2.42793 2.43007 2.44843 2.45743 Alpha virt. eigenvalues -- 2.46588 2.47676 2.48858 2.51348 2.52496 Alpha virt. eigenvalues -- 2.55366 2.55789 2.57182 2.59772 2.61525 Alpha virt. eigenvalues -- 2.62917 2.65502 2.67331 2.68085 2.68758 Alpha virt. eigenvalues -- 2.70812 2.72246 2.74300 2.75164 2.77754 Alpha virt. eigenvalues -- 2.79678 2.80685 2.83225 2.83588 2.86031 Alpha virt. eigenvalues -- 2.87925 2.91367 2.92959 2.93704 2.95713 Alpha virt. eigenvalues -- 2.98247 2.99442 3.01642 3.04694 3.06931 Alpha virt. eigenvalues -- 3.09471 3.11809 3.12549 3.16694 3.19103 Alpha virt. eigenvalues -- 3.20308 3.21853 3.22827 3.25532 3.26489 Alpha virt. eigenvalues -- 3.27462 3.28421 3.30823 3.32143 3.32917 Alpha virt. eigenvalues -- 3.34936 3.36010 3.38843 3.39813 3.41368 Alpha virt. eigenvalues -- 3.42467 3.43775 3.44120 3.46753 3.47749 Alpha virt. eigenvalues -- 3.48468 3.50231 3.51353 3.52366 3.53952 Alpha virt. eigenvalues -- 3.54885 3.55300 3.57051 3.57930 3.59551 Alpha virt. eigenvalues -- 3.60112 3.61377 3.64181 3.64724 3.65837 Alpha virt. eigenvalues -- 3.67832 3.69094 3.69429 3.70002 3.72028 Alpha virt. eigenvalues -- 3.73272 3.74039 3.75808 3.76560 3.77590 Alpha virt. eigenvalues -- 3.78407 3.81185 3.81970 3.82234 3.84234 Alpha virt. eigenvalues -- 3.86361 3.89076 3.90151 3.91054 3.91876 Alpha virt. eigenvalues -- 3.93007 3.94496 3.95196 3.97109 3.99098 Alpha virt. eigenvalues -- 4.00022 4.00527 4.02517 4.03412 4.04569 Alpha virt. eigenvalues -- 4.05878 4.07266 4.08121 4.09359 4.10586 Alpha virt. eigenvalues -- 4.11214 4.12726 4.13843 4.15388 4.16482 Alpha virt. eigenvalues -- 4.17569 4.20187 4.21571 4.22199 4.24716 Alpha virt. eigenvalues -- 4.25386 4.27873 4.28928 4.30961 4.32443 Alpha virt. eigenvalues -- 4.33068 4.34956 4.36735 4.39390 4.40627 Alpha virt. eigenvalues -- 4.42497 4.42780 4.45202 4.46662 4.48295 Alpha virt. eigenvalues -- 4.48935 4.50770 4.51928 4.53134 4.53302 Alpha virt. eigenvalues -- 4.55206 4.56989 4.57798 4.61605 4.62446 Alpha virt. eigenvalues -- 4.63220 4.63404 4.64738 4.67402 4.67635 Alpha virt. eigenvalues -- 4.70045 4.71679 4.72292 4.75141 4.76762 Alpha virt. eigenvalues -- 4.79513 4.80132 4.83816 4.85002 4.87190 Alpha virt. eigenvalues -- 4.89285 4.90190 4.92536 4.93589 4.95493 Alpha virt. eigenvalues -- 4.96315 4.96803 4.99071 5.01894 5.02873 Alpha virt. eigenvalues -- 5.03884 5.04165 5.05428 5.08484 5.10855 Alpha virt. eigenvalues -- 5.11934 5.13465 5.14919 5.15172 5.16873 Alpha virt. eigenvalues -- 5.18425 5.21065 5.22969 5.23642 5.24786 Alpha virt. eigenvalues -- 5.26138 5.26599 5.29443 5.30343 5.32195 Alpha virt. eigenvalues -- 5.33184 5.35377 5.38991 5.40700 5.42669 Alpha virt. eigenvalues -- 5.47823 5.50705 5.51515 5.53149 5.54115 Alpha virt. eigenvalues -- 5.57920 5.61457 5.62772 5.66490 5.67474 Alpha virt. eigenvalues -- 5.72973 5.76405 5.79344 5.82919 5.84397 Alpha virt. eigenvalues -- 5.86588 5.88359 5.90424 5.92759 5.94863 Alpha virt. eigenvalues -- 5.97689 5.98779 6.01795 6.07497 6.08068 Alpha virt. eigenvalues -- 6.11221 6.19481 6.21969 6.22689 6.24886 Alpha virt. eigenvalues -- 6.27529 6.32322 6.35238 6.38965 6.41773 Alpha virt. eigenvalues -- 6.42534 6.44766 6.47490 6.49666 6.52959 Alpha virt. eigenvalues -- 6.55700 6.57361 6.58493 6.61668 6.63537 Alpha virt. eigenvalues -- 6.64634 6.66828 6.68508 6.69436 6.74339 Alpha virt. eigenvalues -- 6.77010 6.78423 6.79579 6.85670 6.86355 Alpha virt. eigenvalues -- 6.89628 6.92565 6.94907 6.96187 6.99015 Alpha virt. eigenvalues -- 7.01683 7.06294 7.07235 7.12625 7.14465 Alpha virt. eigenvalues -- 7.16399 7.20100 7.22042 7.26288 7.31223 Alpha virt. eigenvalues -- 7.36571 7.43871 7.44948 7.55234 7.68753 Alpha virt. eigenvalues -- 7.78385 7.80126 7.92021 8.13737 8.29308 Alpha virt. eigenvalues -- 8.31189 13.22191 14.50731 14.80724 15.29292 Alpha virt. eigenvalues -- 17.11447 17.28308 17.37481 17.89752 18.80995 Beta occ. eigenvalues -- -19.36527 -19.31783 -19.31535 -19.31061 -10.36900 Beta occ. eigenvalues -- -10.35390 -10.30962 -10.29768 -10.28312 -1.26595 Beta occ. eigenvalues -- -1.22391 -1.02604 -0.96879 -0.87388 -0.84879 Beta occ. eigenvalues -- -0.80340 -0.71867 -0.68345 -0.62262 -0.61078 Beta occ. eigenvalues -- -0.59060 -0.57079 -0.55745 -0.53852 -0.51589 Beta occ. eigenvalues -- -0.50853 -0.49446 -0.48511 -0.48274 -0.45840 Beta occ. eigenvalues -- -0.45250 -0.43819 -0.42170 -0.40022 -0.36022 Beta occ. eigenvalues -- -0.35332 Beta virt. eigenvalues -- -0.03779 0.02963 0.03275 0.03725 0.04480 Beta virt. eigenvalues -- 0.05114 0.05608 0.05923 0.06519 0.06856 Beta virt. eigenvalues -- 0.07529 0.08070 0.09132 0.10794 0.10837 Beta virt. eigenvalues -- 0.11170 0.11409 0.12208 0.12344 0.12666 Beta virt. eigenvalues -- 0.13176 0.13407 0.13840 0.14307 0.14918 Beta virt. eigenvalues -- 0.15184 0.15694 0.15936 0.15983 0.16917 Beta virt. eigenvalues -- 0.17202 0.17834 0.18964 0.19472 0.19993 Beta virt. eigenvalues -- 0.20120 0.21045 0.21370 0.21534 0.22509 Beta virt. eigenvalues -- 0.22706 0.23412 0.23610 0.24253 0.24799 Beta virt. eigenvalues -- 0.25463 0.25890 0.26089 0.27182 0.27528 Beta virt. eigenvalues -- 0.27820 0.28235 0.29428 0.29670 0.30282 Beta virt. eigenvalues -- 0.30408 0.30795 0.31199 0.31583 0.32432 Beta virt. eigenvalues -- 0.32925 0.33650 0.33832 0.34117 0.35022 Beta virt. eigenvalues -- 0.35374 0.35651 0.36050 0.36909 0.37229 Beta virt. eigenvalues -- 0.37696 0.38037 0.38509 0.38733 0.38991 Beta virt. eigenvalues -- 0.39677 0.40108 0.40485 0.41481 0.41781 Beta virt. eigenvalues -- 0.42430 0.42936 0.43304 0.44010 0.44110 Beta virt. eigenvalues -- 0.44437 0.44485 0.45155 0.45567 0.46170 Beta virt. eigenvalues -- 0.46415 0.46546 0.47270 0.47604 0.48637 Beta virt. eigenvalues -- 0.49642 0.50210 0.50575 0.51091 0.51574 Beta virt. eigenvalues -- 0.52482 0.52774 0.53663 0.54282 0.54656 Beta virt. eigenvalues -- 0.55082 0.55723 0.56511 0.57518 0.58651 Beta virt. eigenvalues -- 0.59168 0.59325 0.60210 0.60399 0.60862 Beta virt. eigenvalues -- 0.61991 0.62688 0.63138 0.63527 0.64229 Beta virt. eigenvalues -- 0.65023 0.65446 0.66636 0.67523 0.68392 Beta virt. eigenvalues -- 0.69192 0.69813 0.70139 0.71035 0.72569 Beta virt. eigenvalues -- 0.73518 0.73790 0.74226 0.74720 0.75469 Beta virt. eigenvalues -- 0.76381 0.77234 0.77601 0.77964 0.78631 Beta virt. eigenvalues -- 0.78950 0.79828 0.80323 0.81401 0.82199 Beta virt. eigenvalues -- 0.82752 0.83274 0.83639 0.83908 0.84923 Beta virt. eigenvalues -- 0.85493 0.85960 0.87194 0.87301 0.87976 Beta virt. eigenvalues -- 0.88254 0.88972 0.89452 0.90178 0.90805 Beta virt. eigenvalues -- 0.91095 0.91822 0.92162 0.92676 0.94018 Beta virt. eigenvalues -- 0.94506 0.94734 0.94947 0.96055 0.97054 Beta virt. eigenvalues -- 0.97742 0.98647 0.99247 0.99791 0.99931 Beta virt. eigenvalues -- 1.00535 1.00630 1.01405 1.02080 1.03228 Beta virt. eigenvalues -- 1.03712 1.04151 1.04595 1.04632 1.06041 Beta virt. eigenvalues -- 1.06908 1.07639 1.08218 1.09541 1.09923 Beta virt. eigenvalues -- 1.10486 1.10910 1.11381 1.11730 1.12488 Beta virt. eigenvalues -- 1.13301 1.14628 1.15587 1.15991 1.16139 Beta virt. eigenvalues -- 1.16893 1.17767 1.18440 1.18854 1.19062 Beta virt. eigenvalues -- 1.19550 1.21627 1.22863 1.23106 1.23754 Beta virt. eigenvalues -- 1.24797 1.26319 1.27004 1.27579 1.29305 Beta virt. eigenvalues -- 1.29729 1.30318 1.30845 1.31776 1.32148 Beta virt. eigenvalues -- 1.33267 1.34482 1.34980 1.36089 1.36855 Beta virt. eigenvalues -- 1.37134 1.37855 1.39559 1.40253 1.41291 Beta virt. eigenvalues -- 1.41544 1.42434 1.43878 1.44248 1.45297 Beta virt. eigenvalues -- 1.45724 1.46995 1.47048 1.47556 1.48369 Beta virt. eigenvalues -- 1.49287 1.50300 1.50952 1.51427 1.53015 Beta virt. eigenvalues -- 1.53683 1.54259 1.54691 1.55175 1.55993 Beta virt. eigenvalues -- 1.56503 1.57106 1.58218 1.59616 1.59775 Beta virt. eigenvalues -- 1.59956 1.61452 1.61809 1.62210 1.63138 Beta virt. eigenvalues -- 1.63793 1.64670 1.65257 1.65418 1.65974 Beta virt. eigenvalues -- 1.67518 1.67834 1.68306 1.69137 1.70890 Beta virt. eigenvalues -- 1.71741 1.72703 1.73032 1.74409 1.74956 Beta virt. eigenvalues -- 1.75908 1.76783 1.77728 1.78301 1.78716 Beta virt. eigenvalues -- 1.79530 1.81279 1.81816 1.82344 1.82682 Beta virt. eigenvalues -- 1.84137 1.84815 1.85794 1.86843 1.87764 Beta virt. eigenvalues -- 1.88236 1.88985 1.90054 1.90631 1.92317 Beta virt. eigenvalues -- 1.93153 1.94494 1.96603 1.97008 1.98349 Beta virt. eigenvalues -- 1.99516 2.00546 2.01261 2.02528 2.03552 Beta virt. eigenvalues -- 2.04943 2.05613 2.06809 2.07287 2.08305 Beta virt. eigenvalues -- 2.09206 2.10494 2.11825 2.12279 2.13302 Beta virt. eigenvalues -- 2.13993 2.14121 2.15876 2.16752 2.17415 Beta virt. eigenvalues -- 2.18918 2.19657 2.19895 2.21484 2.22128 Beta virt. eigenvalues -- 2.22752 2.24312 2.25799 2.26967 2.27050 Beta virt. eigenvalues -- 2.28569 2.30433 2.31919 2.32317 2.33363 Beta virt. eigenvalues -- 2.35226 2.35954 2.36870 2.38944 2.40163 Beta virt. eigenvalues -- 2.41189 2.42519 2.43183 2.43505 2.45107 Beta virt. eigenvalues -- 2.45924 2.46776 2.47849 2.49078 2.51544 Beta virt. eigenvalues -- 2.52682 2.55781 2.56147 2.57374 2.59814 Beta virt. eigenvalues -- 2.61576 2.63183 2.65657 2.67642 2.68450 Beta virt. eigenvalues -- 2.68895 2.71152 2.72526 2.74516 2.75261 Beta virt. eigenvalues -- 2.77823 2.79943 2.80912 2.83289 2.83851 Beta virt. eigenvalues -- 2.86435 2.88299 2.91534 2.93054 2.93831 Beta virt. eigenvalues -- 2.95910 2.98474 2.99625 3.01843 3.05073 Beta virt. eigenvalues -- 3.07353 3.09552 3.11824 3.12955 3.16919 Beta virt. eigenvalues -- 3.19241 3.20529 3.22049 3.23283 3.25814 Beta virt. eigenvalues -- 3.26607 3.27518 3.28565 3.31071 3.32430 Beta virt. eigenvalues -- 3.33026 3.35136 3.36480 3.38949 3.39997 Beta virt. eigenvalues -- 3.41522 3.42555 3.43851 3.44247 3.46887 Beta virt. eigenvalues -- 3.47838 3.48525 3.50310 3.51406 3.52397 Beta virt. eigenvalues -- 3.53989 3.54985 3.55381 3.57201 3.57997 Beta virt. eigenvalues -- 3.59645 3.60188 3.61442 3.64217 3.64825 Beta virt. eigenvalues -- 3.65884 3.67851 3.69122 3.69441 3.70083 Beta virt. eigenvalues -- 3.72096 3.73310 3.74059 3.75840 3.76593 Beta virt. eigenvalues -- 3.77670 3.78454 3.81202 3.82017 3.82251 Beta virt. eigenvalues -- 3.84298 3.86443 3.89096 3.90202 3.91095 Beta virt. eigenvalues -- 3.91960 3.93086 3.94533 3.95306 3.97151 Beta virt. eigenvalues -- 3.99136 4.00117 4.00583 4.02565 4.03487 Beta virt. eigenvalues -- 4.04721 4.06034 4.07315 4.08170 4.09387 Beta virt. eigenvalues -- 4.10637 4.11330 4.12798 4.13883 4.15494 Beta virt. eigenvalues -- 4.16525 4.17720 4.20281 4.21613 4.22282 Beta virt. eigenvalues -- 4.24804 4.25993 4.28101 4.29291 4.31040 Beta virt. eigenvalues -- 4.32515 4.33125 4.35898 4.37183 4.39449 Beta virt. eigenvalues -- 4.40815 4.42616 4.43368 4.45601 4.46756 Beta virt. eigenvalues -- 4.48581 4.49530 4.51019 4.52402 4.53360 Beta virt. eigenvalues -- 4.54366 4.55314 4.57150 4.57913 4.61672 Beta virt. eigenvalues -- 4.62607 4.63435 4.63656 4.65118 4.67473 Beta virt. eigenvalues -- 4.67878 4.70116 4.71766 4.72762 4.75325 Beta virt. eigenvalues -- 4.76904 4.79615 4.80227 4.84128 4.85249 Beta virt. eigenvalues -- 4.87433 4.89384 4.90310 4.92728 4.93612 Beta virt. eigenvalues -- 4.95614 4.96584 4.96898 4.99181 5.01978 Beta virt. eigenvalues -- 5.02927 5.03949 5.04219 5.05450 5.08516 Beta virt. eigenvalues -- 5.10924 5.11996 5.13574 5.14957 5.15229 Beta virt. eigenvalues -- 5.16930 5.18484 5.21094 5.23011 5.23660 Beta virt. eigenvalues -- 5.24863 5.26195 5.26673 5.29476 5.30373 Beta virt. eigenvalues -- 5.32275 5.33269 5.35391 5.39053 5.40743 Beta virt. eigenvalues -- 5.42710 5.47864 5.50732 5.51568 5.53203 Beta virt. eigenvalues -- 5.54163 5.58001 5.61497 5.62798 5.66599 Beta virt. eigenvalues -- 5.67579 5.73678 5.76669 5.79460 5.83038 Beta virt. eigenvalues -- 5.84467 5.87172 5.88528 5.90681 5.93160 Beta virt. eigenvalues -- 5.95954 5.98074 5.99127 6.02638 6.08085 Beta virt. eigenvalues -- 6.08352 6.11242 6.22759 6.23203 6.24490 Beta virt. eigenvalues -- 6.27639 6.28787 6.32604 6.36145 6.39363 Beta virt. eigenvalues -- 6.42103 6.43818 6.45921 6.47546 6.50908 Beta virt. eigenvalues -- 6.54383 6.56036 6.57772 6.59662 6.62565 Beta virt. eigenvalues -- 6.63876 6.66196 6.66950 6.69036 6.70775 Beta virt. eigenvalues -- 6.74499 6.79556 6.82398 6.83931 6.85754 Beta virt. eigenvalues -- 6.86483 6.91101 6.92608 6.96261 6.99004 Beta virt. eigenvalues -- 6.99411 7.03439 7.07249 7.07581 7.15310 Beta virt. eigenvalues -- 7.16685 7.16990 7.20906 7.22323 7.29031 Beta virt. eigenvalues -- 7.31330 7.38153 7.44734 7.47151 7.55256 Beta virt. eigenvalues -- 7.68765 7.79370 7.80174 7.93270 8.13740 Beta virt. eigenvalues -- 8.30298 8.31196 13.25141 14.50765 14.82044 Beta virt. eigenvalues -- 15.29323 17.11450 17.28298 17.37498 17.89760 Beta virt. eigenvalues -- 18.81000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406711 0.317972 -0.027975 -0.044841 0.064413 0.005308 2 C 0.317972 6.012040 0.388151 0.463687 -0.100021 -0.122321 3 H -0.027975 0.388151 0.384168 0.013955 -0.025181 -0.003868 4 H -0.044841 0.463687 0.013955 0.443308 -0.072925 -0.050925 5 C 0.064413 -0.100021 -0.025181 -0.072925 5.793028 0.260399 6 H 0.005308 -0.122321 -0.003868 -0.050925 0.260399 0.728195 7 C -0.019665 0.089749 0.013204 0.018539 0.012880 -0.068790 8 H 0.003717 0.025256 0.000693 0.004880 -0.140307 -0.051722 9 H 0.007923 -0.049773 -0.022928 -0.010463 -0.050747 0.044128 10 C -0.007321 -0.036660 -0.008300 -0.006746 -0.027073 0.018256 11 H -0.002194 0.003488 0.005016 0.003682 -0.023007 -0.014998 12 C -0.002745 -0.001281 0.003717 -0.002292 0.008613 0.010565 13 H -0.000265 0.000157 0.000162 -0.000231 0.018712 0.001853 14 H -0.000137 0.000871 0.000727 0.000035 0.000316 -0.000785 15 H -0.000023 -0.001392 0.000070 -0.000177 0.001687 0.000690 16 O -0.010017 0.058072 0.015074 0.028250 -0.126027 -0.016723 17 O 0.007535 0.037453 0.001022 -0.045351 -0.099519 0.028644 18 H -0.001826 -0.006074 0.000376 0.002389 -0.005917 0.025961 19 O 0.005510 -0.000896 -0.000950 -0.000180 -0.019482 -0.015628 20 O 0.001223 -0.002726 -0.000083 0.000181 -0.003968 0.001694 7 8 9 10 11 12 1 H -0.019665 0.003717 0.007923 -0.007321 -0.002194 -0.002745 2 C 0.089749 0.025256 -0.049773 -0.036660 0.003488 -0.001281 3 H 0.013204 0.000693 -0.022928 -0.008300 0.005016 0.003717 4 H 0.018539 0.004880 -0.010463 -0.006746 0.003682 -0.002292 5 C 0.012880 -0.140307 -0.050747 -0.027073 -0.023007 0.008613 6 H -0.068790 -0.051722 0.044128 0.018256 -0.014998 0.010565 7 C 5.671304 0.466292 0.287043 -0.068642 -0.010194 0.031212 8 H 0.466292 0.665576 -0.127957 -0.025403 0.048476 -0.077069 9 H 0.287043 -0.127957 0.624232 -0.003096 -0.052743 0.027667 10 C -0.068642 -0.025403 -0.003096 5.821364 0.332928 -0.303117 11 H -0.010194 0.048476 -0.052743 0.332928 0.583796 -0.148662 12 C 0.031212 -0.077069 0.027667 -0.303117 -0.148662 6.233926 13 H -0.017637 -0.035877 0.003949 -0.060102 -0.013154 0.408457 14 H 0.004959 0.003573 -0.014806 0.025757 0.011219 0.373900 15 H -0.005871 -0.006424 0.006727 -0.060470 -0.036002 0.465478 16 O -0.038563 0.017794 -0.002674 0.003883 -0.000397 -0.004843 17 O -0.030944 0.000516 -0.006393 0.003715 0.000834 0.000055 18 H 0.000229 -0.002521 0.000395 0.000835 0.000325 0.000371 19 O 0.051085 -0.005270 -0.000129 -0.077871 -0.056242 0.078249 20 O -0.011861 -0.000558 -0.002422 -0.137939 0.066303 0.024568 13 14 15 16 17 18 1 H -0.000265 -0.000137 -0.000023 -0.010017 0.007535 -0.001826 2 C 0.000157 0.000871 -0.001392 0.058072 0.037453 -0.006074 3 H 0.000162 0.000727 0.000070 0.015074 0.001022 0.000376 4 H -0.000231 0.000035 -0.000177 0.028250 -0.045351 0.002389 5 C 0.018712 0.000316 0.001687 -0.126027 -0.099519 -0.005917 6 H 0.001853 -0.000785 0.000690 -0.016723 0.028644 0.025961 7 C -0.017637 0.004959 -0.005871 -0.038563 -0.030944 0.000229 8 H -0.035877 0.003573 -0.006424 0.017794 0.000516 -0.002521 9 H 0.003949 -0.014806 0.006727 -0.002674 -0.006393 0.000395 10 C -0.060102 0.025757 -0.060470 0.003883 0.003715 0.000835 11 H -0.013154 0.011219 -0.036002 -0.000397 0.000834 0.000325 12 C 0.408457 0.373900 0.465478 -0.004843 0.000055 0.000371 13 H 0.423571 0.000871 -0.010758 -0.000841 0.000035 0.000094 14 H 0.000871 0.360554 -0.012939 -0.000166 -0.000021 0.000015 15 H -0.010758 -0.012939 0.385305 -0.000007 -0.000003 -0.000013 16 O -0.000841 -0.000166 -0.000007 8.673046 -0.118500 0.016391 17 O 0.000035 -0.000021 -0.000003 -0.118500 8.357509 0.182871 18 H 0.000094 0.000015 -0.000013 0.016391 0.182871 0.606810 19 O 0.022321 -0.002815 0.009521 0.004614 0.000111 0.000067 20 O 0.009545 -0.001721 -0.006104 -0.000048 -0.000059 -0.000068 19 20 1 H 0.005510 0.001223 2 C -0.000896 -0.002726 3 H -0.000950 -0.000083 4 H -0.000180 0.000181 5 C -0.019482 -0.003968 6 H -0.015628 0.001694 7 C 0.051085 -0.011861 8 H -0.005270 -0.000558 9 H -0.000129 -0.002422 10 C -0.077871 -0.137939 11 H -0.056242 0.066303 12 C 0.078249 0.024568 13 H 0.022321 0.009545 14 H -0.002815 -0.001721 15 H 0.009521 -0.006104 16 O 0.004614 -0.000048 17 O 0.000111 -0.000059 18 H 0.000067 -0.000068 19 O 8.490173 -0.249105 20 O -0.249105 8.700099 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002733 0.002780 -0.001170 -0.000296 -0.000187 -0.002098 2 C 0.002780 0.005856 -0.002533 -0.001464 0.000869 -0.004532 3 H -0.001170 -0.002533 0.001395 0.000675 -0.000582 0.000884 4 H -0.000296 -0.001464 0.000675 -0.000452 0.001290 0.000609 5 C -0.000187 0.000869 -0.000582 0.001290 -0.009406 -0.001063 6 H -0.002098 -0.004532 0.000884 0.000609 -0.001063 0.013812 7 C 0.001014 0.002632 0.000051 -0.000050 -0.002561 -0.008650 8 H -0.000034 -0.003599 0.000516 -0.000411 0.013134 0.004404 9 H 0.000067 0.003808 -0.001260 0.000359 -0.006166 -0.002031 10 C -0.002440 -0.005407 0.001618 0.000267 0.003093 0.004627 11 H -0.002426 -0.004088 0.000853 -0.000341 0.008494 0.003451 12 C 0.000701 0.002734 -0.000171 0.000289 -0.007616 -0.002383 13 H -0.000024 0.000226 -0.000019 0.000034 -0.001445 -0.000111 14 H 0.000105 -0.000150 -0.000048 -0.000021 0.000530 -0.000078 15 H -0.000050 0.000358 0.000022 0.000039 -0.000956 -0.000037 16 O 0.000293 0.001011 -0.000270 -0.000103 0.001306 -0.002021 17 O 0.000030 -0.000070 -0.000005 -0.000083 0.000422 0.000013 18 H 0.000020 0.000132 -0.000026 0.000020 -0.000258 -0.000192 19 O 0.001664 0.003651 -0.000209 -0.000318 -0.000974 -0.006854 20 O -0.001069 -0.002537 0.000093 -0.000018 0.000916 0.002947 7 8 9 10 11 12 1 H 0.001014 -0.000034 0.000067 -0.002440 -0.002426 0.000701 2 C 0.002632 -0.003599 0.003808 -0.005407 -0.004088 0.002734 3 H 0.000051 0.000516 -0.001260 0.001618 0.000853 -0.000171 4 H -0.000050 -0.000411 0.000359 0.000267 -0.000341 0.000289 5 C -0.002561 0.013134 -0.006166 0.003093 0.008494 -0.007616 6 H -0.008650 0.004404 -0.002031 0.004627 0.003451 -0.002383 7 C 0.027148 -0.006184 0.001909 -0.015872 -0.003240 -0.002541 8 H -0.006184 -0.019091 0.009341 -0.009479 -0.006593 0.017506 9 H 0.001909 0.009341 -0.007034 0.005966 0.005952 -0.013028 10 C -0.015872 -0.009479 0.005966 -0.070264 -0.007535 0.047839 11 H -0.003240 -0.006593 0.005952 -0.007535 -0.012348 0.021365 12 C -0.002541 0.017506 -0.013028 0.047839 0.021365 -0.020543 13 H 0.003232 0.002364 -0.000598 0.008751 0.002831 -0.012881 14 H -0.000050 -0.000806 0.000897 -0.009111 -0.001987 0.008209 15 H -0.001321 0.001628 -0.001405 0.015108 0.005183 -0.009903 16 O 0.001142 -0.002520 0.001395 -0.001109 -0.000877 0.000727 17 O -0.000251 -0.000273 0.000196 -0.000105 -0.000063 0.000102 18 H 0.000045 0.000099 -0.000027 0.000005 0.000035 -0.000035 19 O 0.014563 -0.001508 0.002010 0.033009 -0.009733 -0.035567 20 O -0.000604 0.000292 -0.000224 -0.004782 0.003873 0.005898 13 14 15 16 17 18 1 H -0.000024 0.000105 -0.000050 0.000293 0.000030 0.000020 2 C 0.000226 -0.000150 0.000358 0.001011 -0.000070 0.000132 3 H -0.000019 -0.000048 0.000022 -0.000270 -0.000005 -0.000026 4 H 0.000034 -0.000021 0.000039 -0.000103 -0.000083 0.000020 5 C -0.001445 0.000530 -0.000956 0.001306 0.000422 -0.000258 6 H -0.000111 -0.000078 -0.000037 -0.002021 0.000013 -0.000192 7 C 0.003232 -0.000050 -0.001321 0.001142 -0.000251 0.000045 8 H 0.002364 -0.000806 0.001628 -0.002520 -0.000273 0.000099 9 H -0.000598 0.000897 -0.001405 0.001395 0.000196 -0.000027 10 C 0.008751 -0.009111 0.015108 -0.001109 -0.000105 0.000005 11 H 0.002831 -0.001987 0.005183 -0.000877 -0.000063 0.000035 12 C -0.012881 0.008209 -0.009903 0.000727 0.000102 -0.000035 13 H -0.000005 0.001647 -0.002545 0.000009 0.000012 -0.000006 14 H 0.001647 -0.001522 0.002227 0.000019 0.000004 0.000001 15 H -0.002545 0.002227 -0.006576 0.000039 0.000002 -0.000004 16 O 0.000009 0.000019 0.000039 0.000813 -0.000031 0.000065 17 O 0.000012 0.000004 0.000002 -0.000031 0.000093 0.000044 18 H -0.000006 0.000001 -0.000004 0.000065 0.000044 0.000004 19 O 0.001733 0.001242 -0.008864 0.000338 -0.000025 0.000044 20 O -0.002642 0.000200 0.003033 -0.000212 -0.000012 0.000001 19 20 1 H 0.001664 -0.001069 2 C 0.003651 -0.002537 3 H -0.000209 0.000093 4 H -0.000318 -0.000018 5 C -0.000974 0.000916 6 H -0.006854 0.002947 7 C 0.014563 -0.000604 8 H -0.001508 0.000292 9 H 0.002010 -0.000224 10 C 0.033009 -0.004782 11 H -0.009733 0.003873 12 C -0.035567 0.005898 13 H 0.001733 -0.002642 14 H 0.001242 0.000200 15 H -0.008864 0.003033 16 O 0.000338 -0.000212 17 O -0.000025 -0.000012 18 H 0.000044 0.000001 19 O 0.437450 -0.150594 20 O -0.150594 0.860876 Mulliken charges and spin densities: 1 2 1 H 0.296696 -0.000388 2 C -1.075753 -0.000323 3 H 0.262949 -0.000185 4 H 0.255225 0.000026 5 C 0.534126 -0.001160 6 H 0.220068 0.000696 7 C -0.374328 0.010413 8 H 0.236335 -0.001215 9 H 0.342065 0.000127 10 C 0.616001 -0.005820 11 H 0.301527 0.002807 12 C -1.126770 0.000703 13 H 0.249138 0.000562 14 H 0.250591 0.001307 15 H 0.270704 -0.004023 16 O -0.498318 0.000012 17 O -0.319513 0.000000 18 H 0.179291 -0.000032 19 O -0.233083 0.281059 20 O -0.386951 0.715435 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.260882 -0.000870 5 C 0.754194 -0.000464 7 C 0.204072 0.009326 10 C 0.917528 -0.003013 12 C -0.356337 -0.001451 16 O -0.498318 0.000012 17 O -0.140221 -0.000032 19 O -0.233083 0.281059 20 O -0.386951 0.715435 Electronic spatial extent (au): = 1662.3609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0688 Y= 1.6572 Z= 0.1657 Tot= 1.6669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7667 YY= -56.8485 ZZ= -50.9242 XY= -8.3688 XZ= -6.0056 YZ= -0.1586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5869 YY= -0.6687 ZZ= 5.2556 XY= -8.3688 XZ= -6.0056 YZ= -0.1586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5774 YYY= -1.3442 ZZZ= -13.3839 XYY= 5.1589 XXY= 5.2874 XXZ= -17.7152 XZZ= 15.1337 YZZ= -1.4914 YYZ= 0.5286 XYZ= 4.8321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1477.4635 YYYY= -346.9969 ZZZZ= -226.3315 XXXY= -36.8629 XXXZ= -85.9395 YYYX= 4.1378 YYYZ= 3.3756 ZZZX= -30.0967 ZZZY= 4.8149 XXYY= -321.8704 XXZZ= -237.2208 YYZZ= -93.2478 XXYZ= 3.9803 YYXZ= -5.2556 ZZXY= -1.6979 N-N= 4.851877310540D+02 E-N=-2.137074255283D+03 KE= 4.946830283003D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04271 0.01524 0.01425 2 C(13) 0.00030 0.33988 0.12128 0.11337 3 H(1) -0.00001 -0.02674 -0.00954 -0.00892 4 H(1) 0.00001 0.03826 0.01365 0.01276 5 C(13) 0.00017 0.18862 0.06731 0.06292 6 H(1) 0.00017 0.76571 0.27322 0.25541 7 C(13) 0.00038 0.43187 0.15410 0.14406 8 H(1) -0.00013 -0.59563 -0.21254 -0.19868 9 H(1) -0.00038 -1.70282 -0.60761 -0.56800 10 C(13) -0.00980 -11.01859 -3.93171 -3.67541 11 H(1) 0.00239 10.67770 3.81007 3.56170 12 C(13) 0.00534 5.99890 2.14056 2.00102 13 H(1) -0.00017 -0.75851 -0.27066 -0.25301 14 H(1) -0.00005 -0.20424 -0.07288 -0.06813 15 H(1) -0.00027 -1.22732 -0.43794 -0.40939 16 O(17) -0.00003 0.01850 0.00660 0.00617 17 O(17) 0.00010 -0.05924 -0.02114 -0.01976 18 H(1) 0.00000 0.00129 0.00046 0.00043 19 O(17) 0.04019 -24.36348 -8.69349 -8.12678 20 O(17) 0.03822 -23.17103 -8.26800 -7.72902 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002234 -0.002954 0.000719 2 Atom 0.002514 -0.001944 -0.000570 3 Atom 0.000999 -0.000918 -0.000081 4 Atom 0.001793 -0.001196 -0.000596 5 Atom 0.004824 -0.002195 -0.002629 6 Atom 0.009299 -0.004454 -0.004844 7 Atom 0.001647 0.003027 -0.004674 8 Atom 0.001121 0.002709 -0.003829 9 Atom 0.000115 0.001677 -0.001792 10 Atom -0.003550 0.008301 -0.004751 11 Atom -0.005509 -0.001508 0.007018 12 Atom 0.006243 0.007577 -0.013821 13 Atom -0.004563 0.008292 -0.003729 14 Atom -0.002667 0.004270 -0.001603 15 Atom -0.002727 0.008981 -0.006254 16 Atom 0.002337 -0.000500 -0.001838 17 Atom 0.001511 -0.000660 -0.000851 18 Atom 0.001283 -0.000651 -0.000632 19 Atom 0.292605 -0.021060 -0.271545 20 Atom 0.611126 -0.052690 -0.558436 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000229 0.004258 -0.000034 2 Atom 0.000836 0.002610 0.000384 3 Atom 0.000982 0.001659 0.000694 4 Atom 0.000048 0.001337 -0.000012 5 Atom 0.003223 0.001823 0.001358 6 Atom 0.000695 -0.000476 0.000058 7 Atom 0.008056 0.000602 0.000658 8 Atom 0.005854 -0.001335 -0.001758 9 Atom 0.003151 0.001188 0.001406 10 Atom 0.006222 0.002031 0.010618 11 Atom 0.006093 0.006702 0.012106 12 Atom -0.014803 -0.004318 0.006238 13 Atom -0.002263 0.000537 -0.002344 14 Atom -0.000063 0.000195 0.003832 15 Atom -0.006130 -0.003264 0.005384 16 Atom 0.002287 0.000741 0.000518 17 Atom 0.000260 -0.000093 0.000020 18 Atom 0.000304 -0.000382 -0.000061 19 Atom -0.933580 0.789804 -0.596631 20 Atom -1.787914 1.428258 -1.174438 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -1.645 -0.587 -0.549 -0.3912 0.8054 0.4452 1 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 -0.5091 -0.5924 0.6244 Bcc 0.0058 3.097 1.105 1.033 0.7666 0.0176 0.6418 Baa -0.0022 -0.289 -0.103 -0.096 -0.4214 0.7472 0.5139 2 C(13) Bbb -0.0020 -0.267 -0.095 -0.089 -0.2884 -0.6476 0.7052 Bcc 0.0041 0.556 0.198 0.185 0.8598 0.1490 0.4884 Baa -0.0013 -0.711 -0.254 -0.237 -0.4244 0.9034 0.0614 3 H(1) Bbb -0.0013 -0.683 -0.244 -0.228 -0.4818 -0.2827 0.8295 Bcc 0.0026 1.394 0.497 0.465 0.7667 0.3224 0.5552 Baa -0.0012 -0.654 -0.233 -0.218 -0.2906 0.7199 0.6303 4 H(1) Bbb -0.0012 -0.622 -0.222 -0.207 0.2872 0.6940 -0.6602 Bcc 0.0024 1.276 0.455 0.426 0.9127 0.0108 0.4084 Baa -0.0039 -0.524 -0.187 -0.175 -0.1644 0.7841 -0.5985 5 C(13) Bbb -0.0027 -0.362 -0.129 -0.121 -0.4009 0.5013 0.7668 Bcc 0.0066 0.886 0.316 0.295 0.9013 0.3660 0.2319 Baa -0.0049 -2.602 -0.929 -0.868 0.0429 -0.2043 0.9780 6 H(1) Bbb -0.0045 -2.386 -0.851 -0.796 -0.0422 0.9776 0.2061 Bcc 0.0093 4.988 1.780 1.664 0.9982 0.0501 -0.0333 Baa -0.0057 -0.771 -0.275 -0.257 0.7366 -0.6763 0.0016 7 C(13) Bbb -0.0047 -0.634 -0.226 -0.212 -0.0409 -0.0422 0.9983 Bcc 0.0105 1.406 0.502 0.469 0.6751 0.7354 0.0588 Baa -0.0043 -2.296 -0.819 -0.766 -0.2200 0.4060 0.8870 8 H(1) Bbb -0.0039 -2.092 -0.747 -0.698 0.7314 -0.5330 0.4254 Bcc 0.0082 4.388 1.566 1.464 0.6455 0.7423 -0.1797 Baa -0.0024 -1.281 -0.457 -0.427 0.7258 -0.3583 -0.5872 9 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.3456 -0.5481 0.7617 Bcc 0.0047 2.489 0.888 0.830 0.5948 0.7558 0.2739 Baa -0.0110 -1.471 -0.525 -0.491 0.2134 -0.5235 0.8249 10 C(13) Bbb -0.0054 -0.719 -0.256 -0.240 0.9270 -0.1580 -0.3401 Bcc 0.0163 2.190 0.781 0.731 0.3083 0.8372 0.4516 Baa -0.0107 -5.689 -2.030 -1.898 -0.4625 0.8035 -0.3748 11 H(1) Bbb -0.0082 -4.398 -1.569 -1.467 0.8163 0.2209 -0.5337 Bcc 0.0189 10.087 3.599 3.365 0.3461 0.5528 0.7580 Baa -0.0155 -2.082 -0.743 -0.694 0.0252 -0.2456 0.9690 12 C(13) Bbb -0.0077 -1.037 -0.370 -0.346 0.7403 0.6560 0.1470 Bcc 0.0232 3.119 1.113 1.040 -0.6718 0.7137 0.1984 Baa -0.0050 -2.653 -0.947 -0.885 0.9772 0.1382 -0.1613 13 H(1) Bbb -0.0042 -2.217 -0.791 -0.740 0.1308 0.2064 0.9697 Bcc 0.0091 4.870 1.738 1.624 -0.1673 0.9687 -0.1836 Baa -0.0035 -1.890 -0.674 -0.630 -0.2260 -0.4305 0.8738 14 H(1) Bbb -0.0026 -1.398 -0.499 -0.466 0.9741 -0.1030 0.2013 Bcc 0.0062 3.288 1.173 1.097 0.0033 0.8967 0.4427 Baa -0.0084 -4.506 -1.608 -1.503 0.3544 -0.1600 0.9213 15 H(1) Bbb -0.0051 -2.733 -0.975 -0.912 0.8508 0.4640 -0.2467 Bcc 0.0136 7.239 2.583 2.415 -0.3880 0.8713 0.3006 Baa -0.0020 0.146 0.052 0.049 0.0410 -0.3779 0.9249 16 O(17) Bbb -0.0017 0.126 0.045 0.042 -0.5062 0.7903 0.3453 Bcc 0.0038 -0.272 -0.097 -0.091 0.8614 0.4824 0.1588 Baa -0.0009 0.062 0.022 0.021 0.0573 -0.1703 0.9837 17 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.1082 0.9785 0.1757 Bcc 0.0015 -0.112 -0.040 -0.037 0.9925 0.1165 -0.0377 Baa -0.0007 -0.377 -0.134 -0.126 0.1411 0.2726 0.9517 18 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 -0.1927 0.9505 -0.2437 Bcc 0.0014 0.749 0.267 0.250 0.9711 0.1490 -0.1867 Baa -0.8510 61.581 21.974 20.541 0.7193 0.4016 -0.5669 19 O(17) Bbb -0.7526 54.459 19.432 18.165 0.1320 0.7222 0.6790 Bcc 1.6037 -116.040 -41.406 -38.707 0.6821 -0.5632 0.4665 Baa -1.5416 111.546 39.803 37.208 0.7062 0.6719 -0.2233 20 O(17) Bbb -1.5047 108.876 38.850 36.317 -0.1798 0.4752 0.8613 Bcc 3.0462 -220.422 -78.652 -73.525 0.6848 -0.5681 0.4564 --------------------------------------------------------------------------------- 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 0.002517196 0.002343579 -0.001823529 2 6 -0.000523723 0.000509612 -0.000618226 3 1 -0.000607290 -0.002690287 -0.002828881 4 1 -0.003295232 0.002027685 -0.000592170 5 6 0.003465062 0.003555273 -0.001440498 6 1 0.000164449 0.002412187 0.002200930 7 6 -0.000374431 -0.001104118 0.000840603 8 1 -0.000061458 -0.001543322 0.003390927 9 1 -0.000779335 -0.003106210 -0.001715152 10 6 -0.001324932 -0.003853901 -0.004327782 11 1 0.000445999 0.001606757 -0.002502538 12 6 0.001103338 -0.000376849 0.000341645 13 1 0.000616379 -0.001869284 0.003355072 14 1 -0.000087113 -0.003150780 -0.002583410 15 1 0.003646612 0.001214749 -0.000586798 16 8 0.006315353 -0.014123187 0.002230444 17 8 -0.011717828 0.010460616 -0.010284614 18 1 -0.002340375 -0.000143353 0.011760934 19 8 -0.012329605 -0.005899380 0.010685517 20 8 0.015166932 0.013730215 -0.005502474 ------------------------------------------------------------------- Cartesian Forces: Max 0.015166932 RMS 0.005317821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021128143 RMS 0.003907140 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 --- 0.00279 0.00422 0.00423 0.00461 0.00530 Eigenvalues --- 0.00635 0.01147 0.03337 0.03933 0.03956 Eigenvalues --- 0.04791 0.04935 0.05023 0.05567 0.05643 Eigenvalues --- 0.05713 0.05774 0.07773 0.07823 0.08681 Eigenvalues --- 0.12454 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16591 0.16677 Eigenvalues --- 0.19209 0.19422 0.21975 0.25000 0.25000 Eigenvalues --- 0.28806 0.29798 0.29803 0.30073 0.33953 Eigenvalues --- 0.33958 0.33998 0.34038 0.34121 0.34134 Eigenvalues --- 0.34152 0.34349 0.34397 0.34420 0.34579 Eigenvalues --- 0.37241 0.39421 0.52472 0.61380 RFO step: Lambda=-3.65730107D-03 EMin= 2.79447810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03686408 RMS(Int)= 0.00052985 Iteration 2 RMS(Cart)= 0.00048890 RMS(Int)= 0.00000994 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07127 -0.00383 0.00000 -0.01110 -0.01110 2.06017 R2 2.07265 -0.00390 0.00000 -0.01134 -0.01134 2.06131 R3 2.06628 -0.00389 0.00000 -0.01119 -0.01119 2.05509 R4 2.88359 -0.00648 0.00000 -0.02146 -0.02146 2.86213 R5 2.07409 -0.00324 0.00000 -0.00944 -0.00944 2.06464 R6 2.90409 -0.00751 0.00000 -0.02575 -0.02575 2.87834 R7 2.72347 -0.00932 0.00000 -0.02342 -0.02342 2.70006 R8 2.07333 -0.00371 0.00000 -0.01078 -0.01078 2.06254 R9 2.07401 -0.00361 0.00000 -0.01050 -0.01050 2.06350 R10 2.88367 -0.00730 0.00000 -0.02420 -0.02420 2.85947 R11 2.06666 -0.00295 0.00000 -0.00849 -0.00849 2.05817 R12 2.87818 -0.00674 0.00000 -0.02214 -0.02214 2.85605 R13 2.79664 -0.00967 0.00000 -0.02767 -0.02767 2.76897 R14 2.07075 -0.00383 0.00000 -0.01110 -0.01110 2.05965 R15 2.07104 -0.00404 0.00000 -0.01172 -0.01172 2.05932 R16 2.06745 -0.00385 0.00000 -0.01110 -0.01110 2.05635 R17 2.75485 -0.01748 0.00000 -0.04647 -0.04647 2.70838 R18 1.84150 -0.01198 0.00000 -0.02267 -0.02267 1.81883 R19 2.49865 -0.02113 0.00000 -0.03422 -0.03422 2.46443 A1 1.89918 0.00062 0.00000 0.00253 0.00251 1.90169 A2 1.88057 0.00053 0.00000 0.00323 0.00323 1.88380 A3 1.93745 -0.00085 0.00000 -0.00589 -0.00590 1.93155 A4 1.89358 0.00058 0.00000 0.00492 0.00493 1.89850 A5 1.93332 -0.00061 0.00000 -0.00371 -0.00372 1.92960 A6 1.91840 -0.00021 0.00000 -0.00063 -0.00063 1.91777 A7 1.92502 0.00027 0.00000 -0.00111 -0.00115 1.92387 A8 1.99856 -0.00173 0.00000 -0.01080 -0.01081 1.98775 A9 1.93959 0.00055 0.00000 0.00357 0.00357 1.94317 A10 1.91704 0.00049 0.00000 0.00043 0.00039 1.91742 A11 1.88551 -0.00010 0.00000 0.00598 0.00597 1.89148 A12 1.79141 0.00060 0.00000 0.00315 0.00316 1.79457 A13 1.90134 0.00061 0.00000 0.00333 0.00334 1.90467 A14 1.90125 0.00069 0.00000 0.00152 0.00147 1.90272 A15 2.00548 -0.00218 0.00000 -0.01149 -0.01151 1.99397 A16 1.86618 -0.00010 0.00000 0.00570 0.00569 1.87187 A17 1.90077 0.00074 0.00000 0.00380 0.00381 1.90457 A18 1.88394 0.00036 0.00000 -0.00172 -0.00174 1.88220 A19 1.95734 -0.00002 0.00000 -0.00229 -0.00229 1.95506 A20 1.98383 -0.00068 0.00000 -0.00492 -0.00492 1.97891 A21 1.84477 0.00012 0.00000 0.00001 0.00002 1.84479 A22 1.93035 0.00031 0.00000 0.00191 0.00190 1.93225 A23 1.83828 0.00008 0.00000 0.00458 0.00457 1.84286 A24 1.90050 0.00025 0.00000 0.00151 0.00151 1.90201 A25 1.93669 -0.00076 0.00000 -0.00486 -0.00487 1.93182 A26 1.91700 -0.00048 0.00000 -0.00297 -0.00297 1.91403 A27 1.92313 -0.00045 0.00000 -0.00245 -0.00245 1.92068 A28 1.89334 0.00057 0.00000 0.00290 0.00289 1.89623 A29 1.90075 0.00064 0.00000 0.00401 0.00400 1.90475 A30 1.89208 0.00053 0.00000 0.00371 0.00370 1.89578 A31 1.88153 -0.00246 0.00000 -0.00969 -0.00969 1.87185 A32 1.74549 -0.00063 0.00000 -0.00385 -0.00385 1.74164 A33 1.95603 -0.00388 0.00000 -0.01529 -0.01529 1.94074 D1 -0.97120 0.00021 0.00000 0.00280 0.00280 -0.96840 D2 1.20157 -0.00023 0.00000 -0.00575 -0.00574 1.19583 D3 -3.06185 -0.00021 0.00000 -0.00626 -0.00626 -3.06811 D4 -3.08318 0.00040 0.00000 0.00608 0.00606 -3.07711 D5 -0.91041 -0.00004 0.00000 -0.00248 -0.00247 -0.91289 D6 1.10936 -0.00001 0.00000 -0.00299 -0.00300 1.10636 D7 1.10762 0.00020 0.00000 0.00271 0.00271 1.11033 D8 -3.00280 -0.00024 0.00000 -0.00584 -0.00583 -3.00862 D9 -0.98303 -0.00022 0.00000 -0.00635 -0.00635 -0.98938 D10 3.03407 0.00058 0.00000 0.02543 0.02543 3.05950 D11 1.00425 -0.00001 0.00000 0.01595 0.01595 1.02020 D12 -1.11145 0.00049 0.00000 0.02488 0.02488 -1.08657 D13 -1.07213 0.00004 0.00000 0.01614 0.01614 -1.05599 D14 -3.10195 -0.00056 0.00000 0.00666 0.00666 -3.09529 D15 1.06554 -0.00006 0.00000 0.01559 0.01559 1.08113 D16 0.93009 0.00043 0.00000 0.02471 0.02471 0.95480 D17 -1.09973 -0.00017 0.00000 0.01523 0.01523 -1.08450 D18 3.06776 0.00034 0.00000 0.02416 0.02416 3.09192 D19 1.14547 0.00068 0.00000 0.00533 0.00533 1.15080 D20 -0.96853 0.00008 0.00000 0.00064 0.00063 -0.96790 D21 -2.99355 -0.00073 0.00000 -0.00377 -0.00378 -2.99733 D22 0.90155 0.00008 0.00000 0.00323 0.00324 0.90479 D23 3.10731 -0.00007 0.00000 -0.00016 -0.00014 3.10717 D24 -1.09259 -0.00008 0.00000 -0.00108 -0.00107 -1.09366 D25 3.03953 -0.00008 0.00000 0.00244 0.00243 3.04196 D26 -1.03790 -0.00024 0.00000 -0.00095 -0.00095 -1.03884 D27 1.04539 -0.00024 0.00000 -0.00188 -0.00187 1.04351 D28 -1.22357 0.00038 0.00000 0.01024 0.01022 -1.21334 D29 0.98219 0.00023 0.00000 0.00685 0.00684 0.98903 D30 3.06548 0.00022 0.00000 0.00592 0.00591 3.07139 D31 0.95232 0.00004 0.00000 0.00086 0.00086 0.95318 D32 -1.14101 0.00012 0.00000 0.00228 0.00228 -1.13873 D33 3.05894 0.00005 0.00000 0.00108 0.00108 3.06002 D34 -3.11098 -0.00027 0.00000 -0.00460 -0.00460 -3.11558 D35 1.07888 -0.00018 0.00000 -0.00319 -0.00319 1.07569 D36 -1.00436 -0.00026 0.00000 -0.00438 -0.00438 -1.00874 D37 -1.09893 0.00014 0.00000 0.00285 0.00285 -1.09608 D38 3.09092 0.00023 0.00000 0.00427 0.00427 3.09519 D39 1.00768 0.00015 0.00000 0.00307 0.00307 1.01076 D40 2.82877 0.00028 0.00000 0.00720 0.00721 2.83598 D41 0.75383 0.00021 0.00000 0.00764 0.00764 0.76147 D42 -1.31692 -0.00032 0.00000 0.00218 0.00218 -1.31474 D43 2.02475 -0.00080 0.00000 -0.08970 -0.08970 1.93505 Item Value Threshold Converged? Maximum Force 0.021128 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.144097 0.001800 NO RMS Displacement 0.036922 0.001200 NO Predicted change in Energy=-1.868162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.486565 -1.190304 1.797325 2 6 0 1.318478 -0.565985 1.470725 3 1 0 1.408022 0.286470 2.145371 4 1 0 2.227553 -1.159485 1.534026 5 6 0 1.107779 -0.096941 0.046109 6 1 0 0.953533 -0.953261 -0.614658 7 6 0 -0.038356 0.893359 -0.114123 8 1 0 -0.067795 1.242151 -1.147924 9 1 0 0.153152 1.764268 0.516128 10 6 0 -1.395494 0.339090 0.260901 11 1 0 -1.392077 -0.113692 1.251455 12 6 0 -2.511179 1.351403 0.139820 13 1 0 -2.530651 1.785152 -0.859882 14 1 0 -2.360434 2.151678 0.863957 15 1 0 -3.469283 0.876458 0.341281 16 8 0 2.234210 0.642057 -0.429839 17 8 0 3.338806 -0.268095 -0.504559 18 1 0 3.441672 -0.322494 -1.459981 19 8 0 -1.646637 -0.760899 -0.673969 20 8 0 -2.592362 -1.545006 -0.236351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090192 0.000000 3 H 1.775128 1.090801 0.000000 4 H 1.761054 1.087505 1.770920 0.000000 5 C 2.155947 1.514572 2.155007 2.144013 0.000000 6 H 2.468179 2.152205 3.059617 2.506491 1.092561 7 C 2.875905 2.546061 2.750571 3.473458 1.523152 8 H 3.859876 3.471085 3.733250 4.269583 2.144961 9 H 3.237611 2.774765 2.532394 3.726605 2.143905 10 C 2.870852 3.106199 3.378417 4.122262 2.550026 11 H 2.233017 2.756765 2.966441 3.778260 2.775323 12 C 4.265451 4.484859 4.529510 5.541114 3.899146 13 H 5.001768 5.076945 5.175978 6.086230 4.195386 14 H 4.488365 4.613919 4.395712 5.697579 4.213509 15 H 4.694711 5.126299 5.233636 6.166170 4.688724 16 O 3.372250 2.431065 2.727771 2.665026 1.428808 17 O 3.779473 2.841164 3.325297 2.487024 2.304347 18 H 4.482833 3.627158 4.183914 3.337472 2.786797 19 O 3.292754 3.664642 4.286794 4.476992 2.923381 20 O 3.706946 4.378043 5.002998 5.149218 3.983431 6 7 8 9 10 6 H 0.000000 7 C 2.155084 0.000000 8 H 2.479379 1.091452 0.000000 9 H 3.050288 1.091960 1.757980 0.000000 10 C 2.820408 1.513168 2.136139 2.120042 0.000000 11 H 3.112739 2.170602 3.057622 2.540703 1.089138 12 C 4.229060 2.527676 2.764118 2.722265 1.511354 13 H 4.438309 2.750089 2.538401 3.016064 2.153099 14 H 4.775911 2.816390 3.182938 2.566940 2.140155 15 H 4.880881 3.461060 3.731164 3.733740 2.143789 16 O 2.054102 2.308113 2.484952 2.546569 3.707244 17 O 2.484170 3.592582 3.781494 3.914166 4.834067 18 H 2.702457 3.924312 3.855107 4.367373 5.176611 19 O 2.607950 2.374144 2.594145 3.321451 1.465275 20 O 3.614783 3.533201 3.869451 4.365246 2.286826 11 12 13 14 15 11 H 0.000000 12 C 2.152818 0.000000 13 H 3.059364 1.089918 0.000000 14 H 2.493947 1.089743 1.770576 0.000000 15 H 2.474591 1.088174 1.774696 1.768876 0.000000 16 O 4.067907 4.831812 4.918893 5.006357 5.760157 17 O 5.048632 6.104124 6.228372 6.341094 6.955252 18 H 5.546225 6.387310 6.361677 6.722101 7.241777 19 O 2.047177 2.423119 2.701560 3.370138 2.652115 20 O 2.388077 2.921862 3.388592 3.863929 2.639345 16 17 18 19 20 16 O 0.000000 17 O 1.433211 0.000000 18 H 1.857287 0.962482 0.000000 19 O 4.133867 5.012604 5.167291 0.000000 20 O 5.302498 6.072990 6.277052 1.304121 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 0.473191 -1.223402 1.775118 2 6 0 1.307755 -0.597030 1.459396 3 1 0 1.398367 0.245357 2.146433 4 1 0 2.214862 -1.194188 1.516193 5 6 0 1.101750 -0.106904 0.041205 6 1 0 0.946395 -0.953156 -0.632154 7 6 0 -0.040978 0.889138 -0.107336 8 1 0 -0.066985 1.252846 -1.136076 9 1 0 0.151755 1.750301 0.535804 10 6 0 -1.400660 0.333738 0.256634 11 1 0 -1.400894 -0.133246 1.240579 12 6 0 -2.512961 1.351134 0.147625 13 1 0 -2.528819 1.799269 -0.845776 14 1 0 -2.361421 2.140446 0.883534 15 1 0 -3.472973 0.876310 0.340086 16 8 0 2.231524 0.635371 -0.421538 17 8 0 3.333497 -0.277027 -0.506865 18 1 0 3.438379 -0.318003 -1.462738 19 8 0 -1.653032 -0.751916 -0.694520 20 8 0 -2.602152 -1.539302 -0.270346 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0023527 0.7769849 0.7228885 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 490.7400204020 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 = 490.7283154548 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006440 0.001336 0.000290 Ang= -0.75 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) = -497.865265660 A.U. after 16 cycles NFock= 16 Conv=0.99D-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 0.000462717 -0.000128220 0.000150290 2 6 0.000109280 -0.000917226 0.000547227 3 1 -0.000062465 -0.000000232 0.000053195 4 1 -0.000165013 -0.000057974 0.000342615 5 6 0.000751171 0.004268648 -0.000761834 6 1 0.000019777 -0.000336780 -0.000306292 7 6 -0.000491527 0.000048060 0.000962721 8 1 -0.000239043 0.000173064 0.000017950 9 1 0.000398663 0.000059150 -0.000204804 10 6 0.000307358 -0.000919426 -0.003304604 11 1 -0.000043199 0.000336091 0.000001066 12 6 -0.000566700 0.000251927 0.000514676 13 1 -0.000049560 0.000093854 -0.000010147 14 1 -0.000141637 0.000016481 -0.000114273 15 1 -0.000178770 0.000303927 -0.000007836 16 8 0.002390445 -0.006175339 0.002252347 17 8 -0.002687980 0.004874534 -0.002824345 18 1 0.001712399 -0.001471158 0.000622368 19 8 -0.004066269 -0.001340367 0.004749062 20 8 0.002540352 0.000920986 -0.002679382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175339 RMS 0.001751785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005737352 RMS 0.001096079 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=-1.87D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4150D-01 Trust test= 9.80D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00422 0.00423 0.00461 0.00536 Eigenvalues --- 0.00634 0.01147 0.03408 0.03950 0.04019 Eigenvalues --- 0.04830 0.04978 0.05065 0.05619 0.05684 Eigenvalues --- 0.05733 0.05804 0.07720 0.07725 0.08562 Eigenvalues --- 0.12374 0.15686 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16146 0.16509 0.16617 Eigenvalues --- 0.19172 0.19420 0.22084 0.24016 0.25058 Eigenvalues --- 0.29044 0.29798 0.29968 0.31262 0.33922 Eigenvalues --- 0.33969 0.34010 0.34056 0.34125 0.34143 Eigenvalues --- 0.34238 0.34359 0.34405 0.34446 0.35676 Eigenvalues --- 0.37335 0.40036 0.52483 0.58649 RFO step: Lambda=-5.10865078D-04 EMin= 2.80551865D-03 Quartic linear search produced a step of -0.01585. Iteration 1 RMS(Cart)= 0.01617700 RMS(Int)= 0.00013983 Iteration 2 RMS(Cart)= 0.00018214 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00023 0.00018 -0.00239 -0.00221 2.05795 R2 2.06131 0.00003 0.00018 -0.00167 -0.00149 2.05983 R3 2.05509 -0.00009 0.00018 -0.00197 -0.00179 2.05329 R4 2.86213 0.00142 0.00034 0.00136 0.00170 2.86383 R5 2.06464 0.00045 0.00015 -0.00016 -0.00002 2.06463 R6 2.87834 0.00187 0.00041 0.00242 0.00283 2.88117 R7 2.70006 -0.00033 0.00037 -0.00444 -0.00407 2.69599 R8 2.06254 0.00004 0.00017 -0.00153 -0.00136 2.06118 R9 2.06350 0.00000 0.00017 -0.00162 -0.00146 2.06205 R10 2.85947 0.00189 0.00038 0.00248 0.00286 2.86234 R11 2.05817 -0.00014 0.00013 -0.00170 -0.00157 2.05660 R12 2.85605 0.00111 0.00035 0.00020 0.00055 2.85660 R13 2.76897 -0.00074 0.00044 -0.00638 -0.00594 2.76303 R14 2.05965 0.00005 0.00018 -0.00157 -0.00140 2.05825 R15 2.05932 -0.00008 0.00019 -0.00205 -0.00186 2.05745 R16 2.05635 0.00002 0.00018 -0.00164 -0.00147 2.05488 R17 2.70838 -0.00280 0.00074 -0.01454 -0.01381 2.69457 R18 1.81883 -0.00035 0.00036 -0.00415 -0.00379 1.81504 R19 2.46443 -0.00329 0.00054 -0.01054 -0.01000 2.45443 A1 1.90169 -0.00014 -0.00004 -0.00024 -0.00028 1.90142 A2 1.88380 -0.00047 -0.00005 -0.00272 -0.00277 1.88103 A3 1.93155 0.00041 0.00009 0.00157 0.00166 1.93321 A4 1.89850 -0.00017 -0.00008 -0.00016 -0.00024 1.89826 A5 1.92960 -0.00009 0.00006 -0.00095 -0.00089 1.92871 A6 1.91777 0.00043 0.00001 0.00242 0.00243 1.92020 A7 1.92387 -0.00008 0.00002 -0.00420 -0.00418 1.91969 A8 1.98775 0.00030 0.00017 0.00234 0.00249 1.99024 A9 1.94317 -0.00033 -0.00006 0.00151 0.00142 1.94459 A10 1.91742 -0.00031 -0.00001 -0.00328 -0.00328 1.91414 A11 1.89148 -0.00023 -0.00009 -0.00410 -0.00419 1.88729 A12 1.79457 0.00065 -0.00005 0.00813 0.00806 1.80264 A13 1.90467 -0.00045 -0.00005 -0.00153 -0.00158 1.90309 A14 1.90272 -0.00079 -0.00002 -0.00259 -0.00263 1.90009 A15 1.99397 0.00204 0.00018 0.00861 0.00879 2.00276 A16 1.87187 0.00021 -0.00009 -0.00256 -0.00266 1.86921 A17 1.90457 -0.00085 -0.00006 -0.00423 -0.00429 1.90029 A18 1.88220 -0.00026 0.00003 0.00169 0.00171 1.88391 A19 1.95506 -0.00017 0.00004 -0.00410 -0.00407 1.95098 A20 1.97891 -0.00022 0.00008 -0.00058 -0.00053 1.97838 A21 1.84479 0.00078 0.00000 0.00823 0.00822 1.85301 A22 1.93225 -0.00002 -0.00003 -0.00436 -0.00440 1.92785 A23 1.84286 -0.00021 -0.00007 -0.00100 -0.00106 1.84180 A24 1.90201 -0.00011 -0.00002 0.00266 0.00262 1.90463 A25 1.93182 0.00001 0.00008 -0.00084 -0.00076 1.93106 A26 1.91403 0.00013 0.00005 0.00013 0.00018 1.91421 A27 1.92068 0.00047 0.00004 0.00281 0.00285 1.92353 A28 1.89623 -0.00014 -0.00005 -0.00097 -0.00102 1.89521 A29 1.90475 -0.00021 -0.00006 -0.00032 -0.00038 1.90436 A30 1.89578 -0.00027 -0.00006 -0.00086 -0.00092 1.89486 A31 1.87185 0.00574 0.00015 0.02103 0.02118 1.89303 A32 1.74164 0.00421 0.00006 0.02520 0.02527 1.76691 A33 1.94074 0.00469 0.00024 0.01605 0.01629 1.95703 D1 -0.96840 -0.00001 -0.00004 0.01183 0.01178 -0.95662 D2 1.19583 -0.00026 0.00009 0.00594 0.00603 1.20186 D3 -3.06811 0.00054 0.00010 0.01880 0.01890 -3.04921 D4 -3.07711 -0.00005 -0.00010 0.01172 0.01163 -3.06549 D5 -0.91289 -0.00030 0.00004 0.00583 0.00587 -0.90702 D6 1.10636 0.00050 0.00005 0.01870 0.01874 1.12510 D7 1.11033 -0.00006 -0.00004 0.01097 0.01093 1.12126 D8 -3.00862 -0.00031 0.00009 0.00508 0.00517 -3.00345 D9 -0.98938 0.00049 0.00010 0.01795 0.01805 -0.97133 D10 3.05950 -0.00002 -0.00040 0.01266 0.01226 3.07176 D11 1.02020 0.00042 -0.00025 0.01804 0.01780 1.03799 D12 -1.08657 -0.00004 -0.00039 0.01201 0.01162 -1.07494 D13 -1.05599 -0.00014 -0.00026 0.00628 0.00602 -1.04996 D14 -3.09529 0.00030 -0.00011 0.01166 0.01156 -3.08373 D15 1.08113 -0.00016 -0.00025 0.00563 0.00538 1.08652 D16 0.95480 -0.00020 -0.00039 0.00431 0.00391 0.95871 D17 -1.08450 0.00024 -0.00024 0.00970 0.00945 -1.07505 D18 3.09192 -0.00022 -0.00038 0.00367 0.00327 3.09519 D19 1.15080 -0.00027 -0.00008 0.00141 0.00132 1.15212 D20 -0.96790 0.00019 -0.00001 0.00840 0.00838 -0.95952 D21 -2.99733 0.00032 0.00006 0.00991 0.00998 -2.98735 D22 0.90479 0.00021 -0.00005 0.02032 0.02027 0.92506 D23 3.10717 -0.00015 0.00000 0.01050 0.01051 3.11768 D24 -1.09366 0.00010 0.00002 0.01882 0.01885 -1.07481 D25 3.04196 0.00041 -0.00004 0.02114 0.02109 3.06306 D26 -1.03884 0.00005 0.00002 0.01133 0.01134 -1.02751 D27 1.04351 0.00030 0.00003 0.01964 0.01967 1.06319 D28 -1.21334 0.00007 -0.00016 0.01679 0.01662 -1.19673 D29 0.98903 -0.00029 -0.00011 0.00697 0.00686 0.99589 D30 3.07139 -0.00004 -0.00009 0.01529 0.01520 3.08659 D31 0.95318 0.00035 -0.00001 0.00706 0.00704 0.96023 D32 -1.13873 0.00044 -0.00004 0.00871 0.00867 -1.13006 D33 3.06002 0.00040 -0.00002 0.00796 0.00794 3.06796 D34 -3.11558 -0.00007 0.00007 -0.00253 -0.00245 -3.11803 D35 1.07569 0.00002 0.00005 -0.00088 -0.00082 1.07487 D36 -1.00874 -0.00002 0.00007 -0.00163 -0.00156 -1.01030 D37 -1.09608 -0.00041 -0.00005 -0.00464 -0.00468 -1.10076 D38 3.09519 -0.00032 -0.00007 -0.00299 -0.00306 3.09213 D39 1.01076 -0.00036 -0.00005 -0.00374 -0.00379 1.00697 D40 2.83598 0.00002 -0.00011 0.00421 0.00408 2.84006 D41 0.76147 -0.00006 -0.00012 0.00546 0.00534 0.76681 D42 -1.31474 0.00015 -0.00003 0.00977 0.00975 -1.30499 D43 1.93505 -0.00005 0.00142 -0.02425 -0.02282 1.91223 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.051716 0.001800 NO RMS Displacement 0.016202 0.001200 NO Predicted change in Energy=-2.574451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.495080 -1.217671 1.783280 2 6 0 1.319856 -0.579841 1.468817 3 1 0 1.395305 0.264553 2.153971 4 1 0 2.233789 -1.164062 1.532180 5 6 0 1.112065 -0.094072 0.048427 6 1 0 0.960392 -0.945588 -0.619097 7 6 0 -0.039843 0.892406 -0.108163 8 1 0 -0.071397 1.241535 -1.141027 9 1 0 0.154118 1.763847 0.519263 10 6 0 -1.400903 0.342421 0.265063 11 1 0 -1.401228 -0.091842 1.262975 12 6 0 -2.514389 1.355750 0.129471 13 1 0 -2.531727 1.774978 -0.875645 14 1 0 -2.361527 2.165756 0.840749 15 1 0 -3.474344 0.889095 0.337198 16 8 0 2.240360 0.642348 -0.420589 17 8 0 3.351341 -0.246288 -0.516791 18 1 0 3.453779 -0.315410 -1.469284 19 8 0 -1.653745 -0.772128 -0.646902 20 8 0 -2.601479 -1.549863 -0.218084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089022 0.000000 3 H 1.773360 1.090014 0.000000 4 H 1.757565 1.086555 1.769356 0.000000 5 C 2.157049 1.515473 2.154566 2.145849 0.000000 6 H 2.462104 2.149970 3.056713 2.509436 1.092553 7 C 2.883769 2.550129 2.751563 3.476951 1.524648 8 H 3.862662 3.473368 3.736673 4.271630 2.144581 9 H 3.256293 2.784506 2.541791 3.731446 2.142712 10 C 2.886801 3.114823 3.375325 4.133529 2.559778 11 H 2.265875 2.772149 2.956601 3.799405 2.791374 12 C 4.291210 4.499089 4.535970 5.555380 3.906369 13 H 5.018704 5.086882 5.184741 6.094729 4.198151 14 H 4.527267 4.635230 4.410546 5.716878 4.219056 15 H 4.720799 5.140301 5.234903 6.182736 4.699484 16 O 3.370862 2.431240 2.735910 2.660164 1.426654 17 O 3.793697 2.860215 3.349627 2.507891 2.314519 18 H 4.488557 3.640877 4.207333 3.349235 2.799297 19 O 3.274406 3.654523 4.268056 4.473805 2.931372 20 O 3.701956 4.377607 4.989292 5.156751 3.997594 6 7 8 9 10 6 H 0.000000 7 C 2.154007 0.000000 8 H 2.473966 1.090731 0.000000 9 H 3.047455 1.091189 1.755059 0.000000 10 C 2.831328 1.514684 2.133795 2.122065 0.000000 11 H 3.138204 2.168441 3.053779 2.532942 1.088307 12 C 4.234455 2.528742 2.755979 2.727529 1.511646 13 H 4.434207 2.752717 2.531444 3.026492 2.152254 14 H 4.779828 2.812841 3.166436 2.567753 2.139804 15 H 4.893613 3.463259 3.726850 3.736855 2.145511 16 O 2.049211 2.315051 2.494450 2.548232 3.717374 17 O 2.493216 3.600517 3.783969 3.916157 4.851978 18 H 2.708675 3.939145 3.867648 4.377830 5.196984 19 O 2.620032 2.380251 2.608222 3.325580 1.462132 20 O 3.634952 3.541008 3.878793 4.372376 2.292499 11 12 13 14 15 11 H 0.000000 12 C 2.149298 0.000000 13 H 3.055608 1.089178 0.000000 14 H 2.489418 1.088758 1.768526 0.000000 15 H 2.473280 1.087397 1.773219 1.766859 0.000000 16 O 4.078552 4.839333 4.925722 5.008903 5.770006 17 O 5.077236 6.114815 6.230953 6.348049 6.971970 18 H 5.575510 6.400611 6.367763 6.731287 7.260379 19 O 2.043081 2.423083 2.703873 3.368268 2.653808 20 O 2.399992 2.927621 3.389958 3.870985 2.649292 16 17 18 19 20 16 O 0.000000 17 O 1.425906 0.000000 18 H 1.868007 0.960476 0.000000 19 O 4.149218 5.034314 5.193429 0.000000 20 O 5.318853 6.101196 6.305198 1.298828 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 0.473924 -1.292079 1.728657 2 6 0 1.303745 -0.647621 1.442231 3 1 0 1.380372 0.170149 2.158827 4 1 0 2.214139 -1.238959 1.488107 5 6 0 1.105747 -0.107964 0.040010 6 1 0 0.952772 -0.933078 -0.659602 7 6 0 -0.039946 0.890173 -0.085134 8 1 0 -0.064405 1.277814 -1.104365 9 1 0 0.155627 1.736457 0.575357 10 6 0 -1.405851 0.334333 0.260717 11 1 0 -1.413561 -0.136896 1.241684 12 6 0 -2.513083 1.358300 0.157744 13 1 0 -2.523081 1.814873 -0.831069 14 1 0 -2.359365 2.140293 0.899533 15 1 0 -3.476607 0.889645 0.343259 16 8 0 2.240394 0.639072 -0.395713 17 8 0 3.346966 -0.251617 -0.519721 18 1 0 3.453805 -0.285689 -1.473628 19 8 0 -1.660204 -0.743924 -0.693482 20 8 0 -2.614319 -1.531763 -0.298604 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0027581 0.7733096 0.7184216 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 490.3453049027 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 = 490.3335990524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010518 0.000407 0.000587 Ang= -1.21 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) = -497.865497023 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000466247 -0.000360783 0.000212017 2 6 -0.000194072 0.000022820 0.000119162 3 1 0.000068824 0.000376227 0.000524664 4 1 0.000584542 -0.000257334 -0.000006593 5 6 0.000525908 -0.000367515 -0.000668478 6 1 -0.000342333 -0.000649983 -0.000348375 7 6 0.000303905 -0.000251597 -0.000415775 8 1 0.000121529 0.000332409 -0.000577985 9 1 -0.000030612 0.000403963 0.000327415 10 6 0.000022492 -0.001014899 0.000005485 11 1 0.000048534 -0.000126565 0.000887558 12 6 -0.000039286 0.000283846 -0.000040654 13 1 -0.000133260 0.000302887 -0.000529314 14 1 0.000020405 0.000446603 0.000325484 15 1 -0.000454948 -0.000199007 0.000081837 16 8 0.001069091 0.000189783 -0.000234887 17 8 -0.001274728 0.000747518 0.002331269 18 1 -0.000239241 -0.000081897 -0.001817527 19 8 0.000912671 0.000477716 -0.000535224 20 8 -0.000503174 -0.000274191 0.000359922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331269 RMS 0.000588046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782944 RMS 0.000411660 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= -2.31D-04 DEPred=-2.57D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 7.4251D-01 2.6892D-01 Trust test= 8.99D-01 RLast= 8.96D-02 DXMaxT set to 4.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00408 0.00423 0.00461 0.00515 Eigenvalues --- 0.00634 0.01150 0.03366 0.03942 0.04027 Eigenvalues --- 0.04809 0.04953 0.05144 0.05614 0.05678 Eigenvalues --- 0.05717 0.05796 0.07698 0.07719 0.08649 Eigenvalues --- 0.12467 0.15927 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16190 0.16640 0.17037 Eigenvalues --- 0.19228 0.19563 0.22184 0.24709 0.25380 Eigenvalues --- 0.29111 0.29863 0.29911 0.30430 0.33946 Eigenvalues --- 0.33969 0.34015 0.34062 0.34126 0.34143 Eigenvalues --- 0.34270 0.34358 0.34413 0.34906 0.36214 Eigenvalues --- 0.38041 0.40016 0.54057 0.59674 RFO step: Lambda=-7.80021968D-05 EMin= 2.74500593D-03 Quartic linear search produced a step of -0.08784. Iteration 1 RMS(Cart)= 0.01656362 RMS(Int)= 0.00032941 Iteration 2 RMS(Cart)= 0.00035624 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00063 0.00019 0.00114 0.00134 2.05929 R2 2.05983 0.00063 0.00013 0.00132 0.00145 2.06128 R3 2.05329 0.00063 0.00016 0.00124 0.00140 2.05469 R4 2.86383 0.00086 -0.00015 0.00303 0.00288 2.86671 R5 2.06463 0.00077 0.00000 0.00204 0.00204 2.06667 R6 2.88117 0.00005 -0.00025 0.00084 0.00059 2.88176 R7 2.69599 0.00000 0.00036 -0.00095 -0.00059 2.69540 R8 2.06118 0.00065 0.00012 0.00142 0.00153 2.06272 R9 2.06205 0.00051 0.00013 0.00101 0.00114 2.06319 R10 2.86234 0.00029 -0.00025 0.00156 0.00131 2.86365 R11 2.05660 0.00086 0.00014 0.00191 0.00205 2.05865 R12 2.85660 0.00102 -0.00005 0.00321 0.00316 2.85975 R13 2.76303 -0.00012 0.00052 -0.00169 -0.00116 2.76186 R14 2.05825 0.00061 0.00012 0.00128 0.00141 2.05966 R15 2.05745 0.00055 0.00016 0.00102 0.00118 2.05864 R16 2.05488 0.00050 0.00013 0.00099 0.00111 2.05600 R17 2.69457 -0.00163 0.00121 -0.00718 -0.00596 2.68861 R18 1.81504 0.00178 0.00033 0.00219 0.00253 1.81756 R19 2.45443 0.00065 0.00088 -0.00137 -0.00049 2.45394 A1 1.90142 -0.00011 0.00002 -0.00040 -0.00037 1.90104 A2 1.88103 0.00005 0.00024 -0.00047 -0.00022 1.88080 A3 1.93321 0.00003 -0.00015 0.00067 0.00052 1.93373 A4 1.89826 -0.00008 0.00002 -0.00073 -0.00071 1.89755 A5 1.92871 0.00025 0.00008 0.00127 0.00135 1.93006 A6 1.92020 -0.00015 -0.00021 -0.00042 -0.00063 1.91957 A7 1.91969 -0.00016 0.00037 -0.00121 -0.00084 1.91885 A8 1.99024 0.00018 -0.00022 0.00036 0.00014 1.99038 A9 1.94459 0.00014 -0.00012 0.00044 0.00032 1.94490 A10 1.91414 0.00003 0.00029 -0.00062 -0.00033 1.91381 A11 1.88729 0.00025 0.00037 0.00250 0.00286 1.89016 A12 1.80264 -0.00044 -0.00071 -0.00130 -0.00201 1.80063 A13 1.90309 -0.00001 0.00014 0.00022 0.00035 1.90345 A14 1.90009 0.00021 0.00023 -0.00033 -0.00010 1.89998 A15 2.00276 -0.00031 -0.00077 0.00079 0.00001 2.00277 A16 1.86921 -0.00008 0.00023 -0.00097 -0.00073 1.86848 A17 1.90029 0.00031 0.00038 0.00185 0.00222 1.90251 A18 1.88391 -0.00011 -0.00015 -0.00170 -0.00185 1.88206 A19 1.95098 0.00005 0.00036 -0.00110 -0.00074 1.95024 A20 1.97838 -0.00007 0.00005 -0.00113 -0.00108 1.97729 A21 1.85301 -0.00025 -0.00072 0.00010 -0.00062 1.85239 A22 1.92785 -0.00003 0.00039 -0.00089 -0.00050 1.92735 A23 1.84180 0.00011 0.00009 0.00189 0.00198 1.84377 A24 1.90463 0.00021 -0.00023 0.00151 0.00128 1.90590 A25 1.93106 0.00019 0.00007 0.00096 0.00103 1.93209 A26 1.91421 0.00008 -0.00002 0.00051 0.00049 1.91470 A27 1.92353 -0.00003 -0.00025 0.00043 0.00018 1.92370 A28 1.89521 -0.00011 0.00009 -0.00069 -0.00060 1.89461 A29 1.90436 -0.00009 0.00003 -0.00069 -0.00065 1.90371 A30 1.89486 -0.00004 0.00008 -0.00057 -0.00049 1.89437 A31 1.89303 -0.00129 -0.00186 0.00030 -0.00156 1.89147 A32 1.76691 -0.00067 -0.00222 0.00216 -0.00006 1.76684 A33 1.95703 -0.00046 -0.00143 0.00216 0.00073 1.95777 D1 -0.95662 0.00011 -0.00104 0.00791 0.00687 -0.94974 D2 1.20186 0.00017 -0.00053 0.00641 0.00588 1.20774 D3 -3.04921 -0.00018 -0.00166 0.00529 0.00363 -3.04557 D4 -3.06549 0.00007 -0.00102 0.00712 0.00610 -3.05939 D5 -0.90702 0.00012 -0.00052 0.00562 0.00511 -0.90191 D6 1.12510 -0.00022 -0.00165 0.00450 0.00286 1.12796 D7 1.12126 0.00010 -0.00096 0.00748 0.00652 1.12779 D8 -3.00345 0.00016 -0.00045 0.00599 0.00553 -2.99792 D9 -0.97133 -0.00019 -0.00159 0.00487 0.00328 -0.96805 D10 3.07176 0.00001 -0.00108 0.01707 0.01600 3.08776 D11 1.03799 -0.00002 -0.00156 0.01829 0.01673 1.05472 D12 -1.07494 0.00018 -0.00102 0.02020 0.01918 -1.05576 D13 -1.04996 -0.00004 -0.00053 0.01527 0.01474 -1.03523 D14 -3.08373 -0.00006 -0.00102 0.01649 0.01547 -3.06826 D15 1.08652 0.00013 -0.00047 0.01840 0.01792 1.10444 D16 0.95871 0.00003 -0.00034 0.01720 0.01686 0.97557 D17 -1.07505 0.00001 -0.00083 0.01842 0.01759 -1.05746 D18 3.09519 0.00021 -0.00029 0.02033 0.02005 3.11524 D19 1.15212 -0.00004 -0.00012 -0.00173 -0.00184 1.15028 D20 -0.95952 -0.00008 -0.00074 -0.00214 -0.00288 -0.96239 D21 -2.98735 -0.00001 -0.00088 -0.00187 -0.00274 -2.99010 D22 0.92506 0.00005 -0.00178 0.01182 0.01004 0.93510 D23 3.11768 -0.00001 -0.00092 0.00881 0.00789 3.12557 D24 -1.07481 0.00004 -0.00166 0.01008 0.00842 -1.06639 D25 3.06306 0.00006 -0.00185 0.01407 0.01222 3.07527 D26 -1.02751 0.00000 -0.00100 0.01106 0.01006 -1.01744 D27 1.06319 0.00005 -0.00173 0.01232 0.01060 1.07378 D28 -1.19673 0.00007 -0.00146 0.01299 0.01153 -1.18520 D29 0.99589 0.00001 -0.00060 0.00998 0.00937 1.00527 D30 3.08659 0.00006 -0.00133 0.01124 0.00991 3.09650 D31 0.96023 -0.00005 -0.00062 0.00215 0.00153 0.96176 D32 -1.13006 -0.00008 -0.00076 0.00208 0.00132 -1.12875 D33 3.06796 -0.00006 -0.00070 0.00220 0.00150 3.06946 D34 -3.11803 -0.00006 0.00022 -0.00093 -0.00071 -3.11874 D35 1.07487 -0.00009 0.00007 -0.00100 -0.00093 1.07393 D36 -1.01030 -0.00008 0.00014 -0.00088 -0.00075 -1.01105 D37 -1.10076 0.00017 0.00041 0.00172 0.00213 -1.09863 D38 3.09213 0.00014 0.00027 0.00165 0.00191 3.09405 D39 1.00697 0.00016 0.00033 0.00177 0.00210 1.00907 D40 2.84006 0.00005 -0.00036 0.00282 0.00247 2.84253 D41 0.76681 0.00005 -0.00047 0.00313 0.00266 0.76947 D42 -1.30499 -0.00007 -0.00086 0.00237 0.00152 -1.30347 D43 1.91223 -0.00041 0.00200 -0.07527 -0.07326 1.83896 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.052672 0.001800 NO RMS Displacement 0.016645 0.001200 NO Predicted change in Energy=-4.142363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.492546 -1.239820 1.759705 2 6 0 1.315052 -0.590824 1.460038 3 1 0 1.377960 0.245439 2.157541 4 1 0 2.233844 -1.168676 1.524211 5 6 0 1.116147 -0.089052 0.042313 6 1 0 0.970896 -0.934737 -0.635740 7 6 0 -0.037691 0.896028 -0.111899 8 1 0 -0.072920 1.244730 -1.145646 9 1 0 0.157480 1.769011 0.514054 10 6 0 -1.397022 0.345742 0.269900 11 1 0 -1.393872 -0.076476 1.274138 12 6 0 -2.513876 1.356627 0.125413 13 1 0 -2.535549 1.765035 -0.884867 14 1 0 -2.360994 2.175703 0.827196 15 1 0 -3.473061 0.890674 0.341207 16 8 0 2.244009 0.658316 -0.409151 17 8 0 3.357175 -0.222692 -0.503492 18 1 0 3.425906 -0.336406 -1.456084 19 8 0 -1.647185 -0.778747 -0.629528 20 8 0 -2.593343 -1.553952 -0.193499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089730 0.000000 3 H 1.774324 1.090781 0.000000 4 H 1.758590 1.087294 1.770131 0.000000 5 C 2.159301 1.516998 2.157457 2.147290 0.000000 6 H 2.461718 2.151513 3.059565 2.512997 1.093635 7 C 2.888927 2.551790 2.752761 3.478466 1.524961 8 H 3.864428 3.476394 3.743619 4.274789 2.145717 9 H 3.273680 2.793508 2.551842 3.736537 2.143358 10 C 2.881665 3.106273 3.357645 4.129158 2.560637 11 H 2.268858 2.763581 2.926958 3.796809 2.796023 12 C 4.295465 4.498276 4.528872 5.556495 3.908192 13 H 5.019190 5.086824 5.184686 6.095689 4.199069 14 H 4.547313 4.644079 4.413107 5.725664 4.223229 15 H 4.719871 5.135431 5.219944 6.181358 4.702131 16 O 3.372607 2.432526 2.740149 2.660055 1.426342 17 O 3.789817 2.856789 3.349259 2.503665 2.310405 18 H 4.445454 3.608906 4.194152 3.315998 2.764302 19 O 3.240289 3.629938 4.238894 4.455673 2.926270 20 O 3.665569 4.351707 4.953428 5.138161 3.995229 6 7 8 9 10 6 H 0.000000 7 C 2.154846 0.000000 8 H 2.469743 1.091544 0.000000 9 H 3.048594 1.091791 1.755721 0.000000 10 C 2.840220 1.515377 2.136632 2.121741 0.000000 11 H 3.158540 2.169352 3.057098 2.527893 1.089390 12 C 4.239498 2.529815 2.754339 2.730796 1.513317 13 H 4.432379 2.755348 2.530467 3.034699 2.155022 14 H 4.787119 2.813752 3.161344 2.570246 2.142096 15 H 4.902582 3.465127 3.727875 3.739276 2.147551 16 O 2.051823 2.313228 2.500893 2.537628 3.716977 17 O 2.493757 3.595831 3.785663 3.903887 4.850118 18 H 2.656697 3.914363 3.852031 4.358536 5.167687 19 O 2.622732 2.379766 2.615177 3.325007 1.461516 20 O 3.644558 3.541245 3.884808 4.371469 2.292326 11 12 13 14 15 11 H 0.000000 12 C 2.151223 0.000000 13 H 3.058740 1.089923 0.000000 14 H 2.491463 1.089383 1.769258 0.000000 15 H 2.475635 1.087987 1.773892 1.767534 0.000000 16 O 4.075237 4.838478 4.929027 5.003705 5.770782 17 O 5.074820 6.112203 6.230626 6.341962 6.971746 18 H 5.545443 6.375619 6.346754 6.709118 7.234068 19 O 2.044822 2.425059 2.706514 3.370510 2.657653 20 O 2.403253 2.929076 3.390723 3.873774 2.652548 16 17 18 19 20 16 O 0.000000 17 O 1.422749 0.000000 18 H 1.866125 0.961814 0.000000 19 O 4.153927 5.036736 5.158984 0.000000 20 O 5.323590 6.105491 6.269601 1.298567 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 0.462679 -1.353992 1.670523 2 6 0 1.292534 -0.695745 1.414469 3 1 0 1.358151 0.097311 2.160499 4 1 0 2.205965 -1.284482 1.449708 5 6 0 1.106818 -0.109446 0.027730 6 1 0 0.958661 -0.912326 -0.699917 7 6 0 -0.037622 0.893187 -0.074695 8 1 0 -0.063386 1.302581 -1.086229 9 1 0 0.161012 1.725950 0.602842 10 6 0 -1.403951 0.333376 0.266074 11 1 0 -1.410703 -0.147379 1.243622 12 6 0 -2.511252 1.360866 0.175094 13 1 0 -2.523100 1.828356 -0.809408 14 1 0 -2.355838 2.135717 0.924901 15 1 0 -3.475697 0.891495 0.357444 16 8 0 2.243802 0.653254 -0.372279 17 8 0 3.350020 -0.230465 -0.512058 18 1 0 3.423774 -0.288371 -1.469290 19 8 0 -1.657989 -0.733821 -0.699630 20 8 0 -2.613418 -1.525004 -0.315623 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0111974 0.7752934 0.7180887 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 490.5283032678 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 = 490.5165630267 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.010004 0.000446 0.000280 Ang= -1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865538479 A.U. after 14 cycles NFock= 14 Conv=0.72D-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 -0.000149001 -0.000069786 -0.000014590 2 6 -0.000128242 -0.000046179 -0.000012695 3 1 -0.000009925 0.000083797 0.000084717 4 1 0.000155875 0.000026536 -0.000070779 5 6 -0.000314018 -0.000033695 0.000360238 6 1 -0.000081092 -0.000123498 -0.000067037 7 6 -0.000109848 -0.000133220 -0.000295223 8 1 0.000026904 0.000075762 -0.000068021 9 1 0.000049491 0.000051198 0.000142721 10 6 -0.000138230 -0.000163732 0.000206691 11 1 0.000019046 0.000051004 0.000159266 12 6 0.000027986 0.000015648 -0.000084999 13 1 -0.000011074 0.000022233 -0.000102412 14 1 0.000054887 0.000078070 0.000090682 15 1 -0.000094770 -0.000090794 0.000023232 16 8 0.000113201 0.000104169 0.000061559 17 8 0.000067418 0.000181049 0.000382575 18 1 0.000287274 -0.000174858 -0.000663315 19 8 0.000977341 0.000589783 -0.000637947 20 8 -0.000743223 -0.000443488 0.000505336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977341 RMS 0.000262988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976174 RMS 0.000181686 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.15D-05 DEPred=-4.14D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 7.4251D-01 2.9073D-01 Trust test= 1.00D+00 RLast= 9.69D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00232 0.00378 0.00423 0.00461 0.00631 Eigenvalues --- 0.00652 0.01159 0.03318 0.03937 0.04036 Eigenvalues --- 0.04815 0.04960 0.05092 0.05602 0.05671 Eigenvalues --- 0.05719 0.05791 0.07675 0.07717 0.08652 Eigenvalues --- 0.12407 0.15550 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16121 0.16157 0.16636 0.17011 Eigenvalues --- 0.19285 0.19506 0.22207 0.24539 0.26313 Eigenvalues --- 0.29211 0.29872 0.30129 0.31924 0.33939 Eigenvalues --- 0.33958 0.34019 0.34068 0.34122 0.34139 Eigenvalues --- 0.34221 0.34343 0.34412 0.34547 0.35939 Eigenvalues --- 0.38235 0.41899 0.52104 0.60353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.55509837D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99330 0.00670 Iteration 1 RMS(Cart)= 0.01313830 RMS(Int)= 0.00005344 Iteration 2 RMS(Cart)= 0.00007838 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00015 -0.00001 0.00062 0.00061 2.05990 R2 2.06128 0.00012 -0.00001 0.00056 0.00055 2.06183 R3 2.05469 0.00011 -0.00001 0.00053 0.00052 2.05521 R4 2.86671 -0.00003 -0.00002 0.00039 0.00037 2.86708 R5 2.06667 0.00015 -0.00001 0.00079 0.00077 2.06744 R6 2.88176 -0.00001 0.00000 -0.00003 -0.00003 2.88173 R7 2.69540 0.00050 0.00000 0.00094 0.00094 2.69634 R8 2.06272 0.00009 -0.00001 0.00049 0.00048 2.06320 R9 2.06319 0.00013 -0.00001 0.00054 0.00053 2.06372 R10 2.86365 -0.00006 -0.00001 -0.00005 -0.00006 2.86359 R11 2.05865 0.00013 -0.00001 0.00072 0.00071 2.05935 R12 2.85975 0.00004 -0.00002 0.00065 0.00063 2.86039 R13 2.76186 -0.00007 0.00001 -0.00064 -0.00064 2.76123 R14 2.05966 0.00010 -0.00001 0.00051 0.00050 2.06015 R15 2.05864 0.00012 -0.00001 0.00052 0.00051 2.05914 R16 2.05600 0.00013 -0.00001 0.00051 0.00051 2.05650 R17 2.68861 0.00029 0.00004 -0.00084 -0.00080 2.68780 R18 1.81756 0.00070 -0.00002 0.00165 0.00164 1.81920 R19 2.45394 0.00098 0.00000 0.00117 0.00117 2.45511 A1 1.90104 0.00002 0.00000 0.00011 0.00011 1.90116 A2 1.88080 0.00012 0.00000 0.00075 0.00075 1.88156 A3 1.93373 -0.00007 0.00000 -0.00026 -0.00027 1.93347 A4 1.89755 0.00003 0.00000 -0.00011 -0.00010 1.89745 A5 1.93006 0.00004 -0.00001 0.00046 0.00045 1.93051 A6 1.91957 -0.00013 0.00000 -0.00094 -0.00093 1.91864 A7 1.91885 -0.00005 0.00001 -0.00055 -0.00055 1.91830 A8 1.99038 0.00001 0.00000 -0.00016 -0.00016 1.99022 A9 1.94490 0.00012 0.00000 0.00093 0.00093 1.94583 A10 1.91381 0.00002 0.00000 -0.00038 -0.00038 1.91343 A11 1.89016 0.00003 -0.00002 0.00120 0.00118 1.89134 A12 1.80063 -0.00012 0.00001 -0.00096 -0.00095 1.79969 A13 1.90345 0.00000 0.00000 0.00049 0.00048 1.90393 A14 1.89998 0.00001 0.00000 -0.00065 -0.00065 1.89934 A15 2.00277 -0.00008 0.00000 -0.00042 -0.00043 2.00235 A16 1.86848 0.00000 0.00000 0.00009 0.00010 1.86858 A17 1.90251 0.00010 -0.00001 0.00168 0.00167 1.90418 A18 1.88206 -0.00002 0.00001 -0.00118 -0.00117 1.88089 A19 1.95024 -0.00001 0.00000 -0.00032 -0.00032 1.94992 A20 1.97729 0.00004 0.00001 -0.00030 -0.00029 1.97700 A21 1.85239 -0.00009 0.00000 -0.00078 -0.00078 1.85161 A22 1.92735 -0.00002 0.00000 0.00001 0.00001 1.92736 A23 1.84377 0.00006 -0.00001 0.00127 0.00125 1.84503 A24 1.90590 0.00001 -0.00001 0.00023 0.00022 1.90613 A25 1.93209 0.00001 -0.00001 0.00027 0.00027 1.93235 A26 1.91470 -0.00005 0.00000 -0.00018 -0.00019 1.91452 A27 1.92370 -0.00005 0.00000 -0.00031 -0.00031 1.92340 A28 1.89461 0.00003 0.00000 0.00013 0.00014 1.89474 A29 1.90371 0.00001 0.00000 -0.00007 -0.00007 1.90364 A30 1.89437 0.00005 0.00000 0.00016 0.00016 1.89453 A31 1.89147 0.00070 0.00001 0.00250 0.00251 1.89398 A32 1.76684 0.00045 0.00000 0.00284 0.00284 1.76969 A33 1.95777 -0.00056 0.00000 -0.00199 -0.00199 1.95577 D1 -0.94974 0.00005 -0.00005 0.00645 0.00640 -0.94334 D2 1.20774 0.00003 -0.00004 0.00540 0.00536 1.21310 D3 -3.04557 -0.00003 -0.00002 0.00471 0.00469 -3.04089 D4 -3.05939 0.00004 -0.00004 0.00618 0.00614 -3.05325 D5 -0.90191 0.00003 -0.00003 0.00513 0.00510 -0.89681 D6 1.12796 -0.00004 -0.00002 0.00444 0.00442 1.13238 D7 1.12779 0.00006 -0.00004 0.00662 0.00658 1.13436 D8 -2.99792 0.00005 -0.00004 0.00557 0.00554 -2.99238 D9 -0.96805 -0.00001 -0.00002 0.00488 0.00486 -0.96318 D10 3.08776 0.00004 -0.00011 0.01274 0.01263 3.10039 D11 1.05472 0.00004 -0.00011 0.01272 0.01261 1.06733 D12 -1.05576 0.00011 -0.00013 0.01501 0.01488 -1.04088 D13 -1.03523 -0.00001 -0.00010 0.01160 0.01150 -1.02372 D14 -3.06826 -0.00001 -0.00010 0.01158 0.01148 -3.05678 D15 1.10444 0.00006 -0.00012 0.01387 0.01375 1.11820 D16 0.97557 -0.00003 -0.00011 0.01233 0.01221 0.98778 D17 -1.05746 -0.00003 -0.00012 0.01230 0.01219 -1.04527 D18 3.11524 0.00004 -0.00013 0.01460 0.01446 3.12970 D19 1.15028 0.00004 0.00001 0.00222 0.00224 1.15252 D20 -0.96239 0.00001 0.00002 0.00154 0.00156 -0.96083 D21 -2.99010 0.00004 0.00002 0.00193 0.00195 -2.98814 D22 0.93510 0.00001 -0.00007 0.00881 0.00874 0.94384 D23 3.12557 0.00001 -0.00005 0.00831 0.00826 3.13383 D24 -1.06639 0.00000 -0.00006 0.00791 0.00786 -1.05853 D25 3.07527 0.00003 -0.00008 0.01044 0.01036 3.08563 D26 -1.01744 0.00003 -0.00007 0.00994 0.00988 -1.00757 D27 1.07378 0.00002 -0.00007 0.00954 0.00947 1.08325 D28 -1.18520 0.00007 -0.00008 0.01079 0.01072 -1.17448 D29 1.00527 0.00007 -0.00006 0.01030 0.01024 1.01550 D30 3.09650 0.00005 -0.00007 0.00990 0.00983 3.10632 D31 0.96176 -0.00002 -0.00001 0.00090 0.00089 0.96265 D32 -1.12875 -0.00003 -0.00001 0.00068 0.00067 -1.12807 D33 3.06946 -0.00002 -0.00001 0.00079 0.00078 3.07024 D34 -3.11874 -0.00001 0.00000 0.00024 0.00025 -3.11850 D35 1.07393 -0.00002 0.00001 0.00002 0.00003 1.07396 D36 -1.01105 -0.00002 0.00001 0.00013 0.00013 -1.01091 D37 -1.09863 0.00006 -0.00001 0.00191 0.00190 -1.09674 D38 3.09405 0.00004 -0.00001 0.00169 0.00168 3.09573 D39 1.00907 0.00005 -0.00001 0.00180 0.00178 1.01085 D40 2.84253 0.00000 -0.00002 0.00185 0.00183 2.84436 D41 0.76947 0.00002 -0.00002 0.00198 0.00196 0.77143 D42 -1.30347 0.00000 -0.00001 0.00115 0.00114 -1.30233 D43 1.83896 0.00013 0.00049 0.00658 0.00707 1.84604 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.054610 0.001800 NO RMS Displacement 0.013144 0.001200 NO Predicted change in Energy=-8.519174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.485322 -1.257091 1.742779 2 6 0 1.307149 -0.601669 1.454270 3 1 0 1.361278 0.229372 2.159166 4 1 0 2.228768 -1.175378 1.519711 5 6 0 1.115992 -0.089826 0.038872 6 1 0 0.973264 -0.931339 -0.645539 7 6 0 -0.036903 0.896474 -0.114425 8 1 0 -0.075024 1.243119 -1.149031 9 1 0 0.161911 1.770611 0.509255 10 6 0 -1.395160 0.349415 0.275621 11 1 0 -1.389972 -0.060887 1.285180 12 6 0 -2.513082 1.358120 0.121002 13 1 0 -2.537174 1.754464 -0.894300 14 1 0 -2.359182 2.185756 0.812866 15 1 0 -3.471687 0.893901 0.344328 16 8 0 2.245815 0.661735 -0.402177 17 8 0 3.361154 -0.215347 -0.500939 18 1 0 3.439533 -0.316691 -1.455055 19 8 0 -1.644802 -0.784747 -0.611172 20 8 0 -2.591697 -1.554067 -0.164601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090053 0.000000 3 H 1.774894 1.091072 0.000000 4 H 1.759557 1.087569 1.770526 0.000000 5 C 2.159526 1.517193 2.158171 2.146993 0.000000 6 H 2.459322 2.151594 3.060094 2.514787 1.094044 7 C 2.891327 2.551806 2.751210 3.477965 1.524945 8 H 3.863626 3.477185 3.746307 4.275368 2.146247 9 H 3.285294 2.798631 2.556581 3.737884 2.143072 10 C 2.875695 3.097781 3.340674 4.123785 2.560247 11 H 2.270909 2.755993 2.901289 3.793728 2.798924 12 C 4.296500 4.495835 4.520934 5.555190 3.908128 13 H 5.015888 5.083892 5.181456 6.093080 4.197361 14 H 4.561703 4.650066 4.413817 5.731154 4.225420 15 H 4.715967 5.128934 5.205073 6.177267 4.701895 16 O 3.373733 2.433861 2.744053 2.658746 1.426839 17 O 3.793404 2.861997 3.357594 2.507386 2.312554 18 H 4.453971 3.618348 4.204750 3.324534 2.771665 19 O 3.209614 3.607434 4.211856 4.438221 2.920181 20 O 3.632401 4.327679 4.920016 5.120273 3.991536 6 7 8 9 10 6 H 0.000000 7 C 2.154860 0.000000 8 H 2.465903 1.091799 0.000000 9 H 3.048340 1.092071 1.756217 0.000000 10 C 2.845750 1.515345 2.138013 2.121050 0.000000 11 H 3.173365 2.169385 3.058579 2.522852 1.089764 12 C 4.240732 2.529822 2.751424 2.734314 1.513652 13 H 4.427030 2.756031 2.527558 3.042250 2.155707 14 H 4.790450 2.813377 3.155151 2.573020 2.142456 15 H 4.906009 3.465285 3.726848 3.741504 2.147824 16 O 2.053411 2.312728 2.506410 2.530410 3.716672 17 O 2.497113 3.596156 3.788729 3.898677 4.852270 18 H 2.667506 3.918503 3.857300 4.354096 5.178145 19 O 2.622392 2.378781 2.620255 3.324068 1.461180 20 O 3.650759 3.540429 3.889344 4.369201 2.291012 11 12 13 14 15 11 H 0.000000 12 C 2.151806 0.000000 13 H 3.059690 1.090186 0.000000 14 H 2.491957 1.089652 1.769776 0.000000 15 H 2.475956 1.088254 1.774283 1.768074 0.000000 16 O 4.072875 4.837951 4.930845 5.000496 5.770702 17 O 5.078118 6.113040 6.230984 6.341421 6.973709 18 H 5.558636 6.381423 6.350209 6.710498 7.243498 19 O 2.045744 2.425256 2.706304 3.370773 2.658636 20 O 2.403247 2.927214 3.388481 3.872438 2.650648 16 17 18 19 20 16 O 0.000000 17 O 1.422325 0.000000 18 H 1.868376 0.962679 0.000000 19 O 4.156067 5.039441 5.175101 0.000000 20 O 5.326138 6.110789 6.290636 1.299188 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 0.448410 -1.405492 1.619390 2 6 0 1.279010 -0.737326 1.391631 3 1 0 1.334340 0.033746 2.161582 4 1 0 2.194556 -1.323720 1.418562 5 6 0 1.105901 -0.111411 0.020450 6 1 0 0.961690 -0.893673 -0.730684 7 6 0 -0.036209 0.895618 -0.062811 8 1 0 -0.061404 1.324711 -1.066440 9 1 0 0.164956 1.714715 0.630898 10 6 0 -1.403124 0.332711 0.270282 11 1 0 -1.411221 -0.157481 1.243540 12 6 0 -2.510041 1.361825 0.187807 13 1 0 -2.520924 1.838758 -0.792460 14 1 0 -2.354859 2.129543 0.945347 15 1 0 -3.475004 0.890856 0.364818 16 8 0 2.246797 0.661734 -0.348971 17 8 0 3.354735 -0.215786 -0.508470 18 1 0 3.441075 -0.240859 -1.466942 19 8 0 -1.655092 -0.723882 -0.707046 20 8 0 -2.613295 -1.517018 -0.331983 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0191489 0.7763972 0.7176083 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 490.6066899229 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 = 490.5949360441 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009178 0.000775 0.000283 Ang= -1.06 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) = -497.865547894 A.U. after 13 cycles NFock= 13 Conv=0.94D-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 0.000052012 0.000037817 -0.000079902 2 6 0.000051258 -0.000017148 -0.000022294 3 1 -0.000008932 -0.000047166 -0.000031142 4 1 -0.000009615 0.000059273 -0.000020929 5 6 -0.000138021 -0.000241545 0.000154290 6 1 0.000124801 0.000129502 0.000072185 7 6 -0.000028676 0.000144972 -0.000136897 8 1 -0.000024409 -0.000017911 0.000121535 9 1 0.000070926 -0.000042272 0.000021386 10 6 -0.000032518 0.000137978 -0.000005616 11 1 0.000014086 0.000073688 -0.000136068 12 6 -0.000014573 -0.000025902 -0.000021869 13 1 0.000020734 -0.000055080 0.000068428 14 1 0.000017791 -0.000047491 -0.000028686 15 1 0.000051494 0.000011708 -0.000001556 16 8 -0.000189394 0.000246905 -0.000090145 17 8 0.000258818 -0.000321297 -0.000080786 18 1 -0.000101839 0.000089657 0.000174676 19 8 0.000306642 0.000256126 -0.000115948 20 8 -0.000420584 -0.000371815 0.000159338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420584 RMS 0.000137097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581861 RMS 0.000092483 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= -9.41D-06 DEPred=-8.52D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 7.4251D-01 1.5623D-01 Trust test= 1.11D+00 RLast= 5.21D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00154 0.00357 0.00424 0.00461 0.00629 Eigenvalues --- 0.00641 0.01162 0.03276 0.03951 0.04120 Eigenvalues --- 0.04820 0.04961 0.05350 0.05599 0.05672 Eigenvalues --- 0.05728 0.05794 0.07669 0.07742 0.08640 Eigenvalues --- 0.12538 0.15839 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16113 0.16562 0.17004 0.17224 Eigenvalues --- 0.19278 0.19422 0.22271 0.25590 0.28940 Eigenvalues --- 0.29285 0.29887 0.30452 0.32162 0.33923 Eigenvalues --- 0.33970 0.34014 0.34069 0.34131 0.34144 Eigenvalues --- 0.34280 0.34345 0.34409 0.35676 0.37617 Eigenvalues --- 0.39325 0.42167 0.54359 0.59640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.44235834D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10305 -0.06073 -0.04232 Iteration 1 RMS(Cart)= 0.01023623 RMS(Int)= 0.00003442 Iteration 2 RMS(Cart)= 0.00004781 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 -0.00008 0.00012 -0.00012 0.00000 2.05991 R2 2.06183 -0.00006 0.00012 -0.00004 0.00008 2.06190 R3 2.05521 -0.00004 0.00011 0.00000 0.00012 2.05532 R4 2.86708 -0.00015 0.00016 -0.00036 -0.00021 2.86687 R5 2.06744 -0.00016 0.00017 -0.00030 -0.00014 2.06731 R6 2.88173 0.00008 0.00002 0.00032 0.00034 2.88207 R7 2.69634 -0.00002 0.00007 0.00013 0.00020 2.69654 R8 2.06320 -0.00012 0.00011 -0.00025 -0.00013 2.06307 R9 2.06372 -0.00001 0.00010 0.00010 0.00020 2.06392 R10 2.86359 0.00004 0.00005 0.00019 0.00024 2.86382 R11 2.05935 -0.00015 0.00016 -0.00029 -0.00014 2.05922 R12 2.86039 -0.00014 0.00020 -0.00027 -0.00008 2.86031 R13 2.76123 0.00008 -0.00011 0.00010 -0.00002 2.76121 R14 2.06015 -0.00008 0.00011 -0.00014 -0.00003 2.06013 R15 2.05914 -0.00005 0.00010 -0.00004 0.00006 2.05921 R16 2.05650 -0.00005 0.00010 -0.00003 0.00007 2.05657 R17 2.68780 0.00026 -0.00034 0.00044 0.00010 2.68791 R18 1.81920 -0.00019 0.00028 -0.00001 0.00026 1.81946 R19 2.45511 0.00058 0.00010 0.00119 0.00129 2.45640 A1 1.90116 0.00003 0.00000 0.00028 0.00028 1.90143 A2 1.88156 0.00005 0.00007 0.00039 0.00045 1.88201 A3 1.93347 -0.00007 -0.00001 -0.00050 -0.00050 1.93297 A4 1.89745 0.00000 -0.00004 -0.00004 -0.00008 1.89737 A5 1.93051 0.00003 0.00010 0.00033 0.00043 1.93094 A6 1.91864 -0.00003 -0.00012 -0.00045 -0.00057 1.91807 A7 1.91830 -0.00004 -0.00009 -0.00027 -0.00036 1.91794 A8 1.99022 0.00012 -0.00001 0.00094 0.00093 1.99115 A9 1.94583 -0.00005 0.00011 -0.00033 -0.00022 1.94561 A10 1.91343 0.00001 -0.00005 0.00065 0.00060 1.91403 A11 1.89134 -0.00001 0.00024 -0.00076 -0.00052 1.89082 A12 1.79969 -0.00003 -0.00018 -0.00029 -0.00048 1.79921 A13 1.90393 0.00000 0.00006 0.00035 0.00041 1.90434 A14 1.89934 -0.00007 -0.00007 -0.00093 -0.00100 1.89833 A15 2.00235 0.00007 -0.00004 0.00033 0.00028 2.00263 A16 1.86858 0.00002 -0.00002 0.00005 0.00003 1.86861 A17 1.90418 -0.00003 0.00027 0.00044 0.00070 1.90488 A18 1.88089 0.00001 -0.00020 -0.00026 -0.00046 1.88043 A19 1.94992 -0.00005 -0.00006 -0.00070 -0.00076 1.94916 A20 1.97700 0.00000 -0.00008 0.00014 0.00006 1.97706 A21 1.85161 0.00011 -0.00011 0.00089 0.00079 1.85240 A22 1.92736 0.00002 -0.00002 -0.00024 -0.00026 1.92710 A23 1.84503 -0.00002 0.00021 -0.00010 0.00011 1.84514 A24 1.90613 -0.00006 0.00008 0.00005 0.00013 1.90626 A25 1.93235 -0.00004 0.00007 -0.00018 -0.00011 1.93225 A26 1.91452 -0.00003 0.00000 -0.00021 -0.00021 1.91431 A27 1.92340 -0.00001 -0.00002 -0.00007 -0.00010 1.92330 A28 1.89474 0.00003 -0.00001 0.00019 0.00018 1.89492 A29 1.90364 0.00002 -0.00003 0.00012 0.00009 1.90373 A30 1.89453 0.00002 0.00000 0.00016 0.00016 1.89469 A31 1.89398 -0.00025 0.00019 -0.00045 -0.00026 1.89372 A32 1.76969 -0.00020 0.00029 -0.00063 -0.00034 1.76934 A33 1.95577 0.00012 -0.00017 0.00022 0.00004 1.95582 D1 -0.94334 -0.00003 0.00095 0.00424 0.00519 -0.93815 D2 1.21310 0.00004 0.00080 0.00558 0.00638 1.21948 D3 -3.04089 0.00005 0.00064 0.00559 0.00623 -3.03466 D4 -3.05325 -0.00004 0.00089 0.00400 0.00489 -3.04837 D5 -0.89681 0.00003 0.00074 0.00533 0.00608 -0.89074 D6 1.13238 0.00004 0.00058 0.00535 0.00593 1.13831 D7 1.13436 -0.00004 0.00095 0.00413 0.00508 1.13944 D8 -2.99238 0.00004 0.00080 0.00546 0.00627 -2.98611 D9 -0.96318 0.00004 0.00064 0.00548 0.00612 -0.95707 D10 3.10039 -0.00002 0.00198 0.00740 0.00938 3.10976 D11 1.06733 0.00000 0.00201 0.00766 0.00967 1.07700 D12 -1.04088 -0.00001 0.00235 0.00847 0.01081 -1.03007 D13 -1.02372 0.00003 0.00181 0.00823 0.01004 -1.01368 D14 -3.05678 0.00005 0.00184 0.00849 0.01033 -3.04645 D15 1.11820 0.00004 0.00218 0.00930 0.01148 1.12967 D16 0.98778 0.00000 0.00197 0.00749 0.00946 0.99724 D17 -1.04527 0.00002 0.00200 0.00775 0.00975 -1.03552 D18 3.12970 0.00001 0.00234 0.00856 0.01090 3.14060 D19 1.15252 -0.00007 0.00015 -0.00065 -0.00050 1.15202 D20 -0.96083 0.00002 0.00004 0.00040 0.00044 -0.96040 D21 -2.98814 0.00003 0.00008 0.00012 0.00020 -2.98794 D22 0.94384 0.00000 0.00133 0.00628 0.00760 0.95145 D23 3.13383 -0.00001 0.00119 0.00550 0.00669 3.14052 D24 -1.05853 -0.00001 0.00117 0.00623 0.00740 -1.05114 D25 3.08563 0.00003 0.00158 0.00730 0.00888 3.09451 D26 -1.00757 0.00002 0.00144 0.00652 0.00797 -0.99960 D27 1.08325 0.00002 0.00142 0.00725 0.00868 1.09193 D28 -1.17448 0.00004 0.00159 0.00745 0.00904 -1.16544 D29 1.01550 0.00003 0.00145 0.00668 0.00813 1.02363 D30 3.10632 0.00003 0.00143 0.00741 0.00884 3.11516 D31 0.96265 0.00005 0.00016 0.00205 0.00221 0.96486 D32 -1.12807 0.00005 0.00012 0.00206 0.00219 -1.12589 D33 3.07024 0.00005 0.00014 0.00204 0.00218 3.07242 D34 -3.11850 0.00000 0.00000 0.00104 0.00103 -3.11747 D35 1.07396 0.00001 -0.00004 0.00105 0.00101 1.07497 D36 -1.01091 0.00001 -0.00002 0.00102 0.00101 -1.00991 D37 -1.09674 -0.00004 0.00029 0.00081 0.00110 -1.09564 D38 3.09573 -0.00004 0.00025 0.00082 0.00108 3.09680 D39 1.01085 -0.00004 0.00027 0.00080 0.00107 1.01192 D40 2.84436 -0.00001 0.00029 0.00036 0.00065 2.84501 D41 0.77143 0.00000 0.00031 0.00077 0.00109 0.77252 D42 -1.30233 0.00002 0.00018 0.00108 0.00126 -1.30107 D43 1.84604 0.00000 -0.00237 0.00066 -0.00172 1.84432 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.042107 0.001800 NO RMS Displacement 0.010237 0.001200 NO Predicted change in Energy=-2.820578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.483744 -1.272857 1.727489 2 6 0 1.303091 -0.610163 1.448694 3 1 0 1.348412 0.215798 2.160214 4 1 0 2.228136 -1.178421 1.514368 5 6 0 1.116275 -0.089315 0.036121 6 1 0 0.977443 -0.926709 -0.654004 7 6 0 -0.036468 0.897636 -0.115937 8 1 0 -0.076918 1.243295 -1.150711 9 1 0 0.165317 1.772165 0.506424 10 6 0 -1.394235 0.352846 0.279437 11 1 0 -1.387639 -0.047975 1.292713 12 6 0 -2.512985 1.359356 0.117085 13 1 0 -2.539271 1.745498 -0.902072 14 1 0 -2.357937 2.193830 0.800479 15 1 0 -3.470865 0.896767 0.346979 16 8 0 2.247282 0.665802 -0.396078 17 8 0 3.363447 -0.210187 -0.495978 18 1 0 3.444243 -0.306745 -1.450528 19 8 0 -1.644141 -0.789602 -0.596565 20 8 0 -2.591426 -1.555094 -0.142318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090055 0.000000 3 H 1.775105 1.091113 0.000000 4 H 1.759899 1.087630 1.770559 0.000000 5 C 2.159073 1.517084 2.158414 2.146532 0.000000 6 H 2.456637 2.151182 3.059863 2.515835 1.093973 7 C 2.894802 2.552635 2.750211 3.477979 1.525127 8 H 3.863858 3.478022 3.748271 4.275585 2.146655 9 H 3.296142 2.803192 2.560666 3.738600 2.142572 10 C 2.875164 3.093560 3.328396 4.122064 2.560737 11 H 2.278474 2.753255 2.882380 3.794848 2.801843 12 C 4.301434 4.496068 4.515805 5.556163 3.908546 13 H 5.016341 5.083206 5.179929 6.092344 4.196399 14 H 4.577381 4.656789 4.415712 5.737054 4.226954 15 H 4.717204 5.125941 5.193937 6.176393 4.702218 16 O 3.373130 2.433674 2.746835 2.655434 1.426945 17 O 3.790219 2.861257 3.361128 2.503576 2.312470 18 H 4.449463 3.616916 4.207495 3.321045 2.770710 19 O 3.187892 3.591859 4.191185 4.427386 2.917292 20 O 3.610057 4.311784 4.894900 5.110252 3.990915 6 7 8 9 10 6 H 0.000000 7 C 2.155404 0.000000 8 H 2.463192 1.091730 0.000000 9 H 3.047961 1.092177 1.756268 0.000000 10 C 2.851917 1.515469 2.138585 2.120894 0.000000 11 H 3.186769 2.168902 3.058707 2.518498 1.089692 12 C 4.243084 2.529945 2.748672 2.737754 1.513612 13 H 4.423744 2.756973 2.525315 3.049487 2.155586 14 H 4.793542 2.812322 3.148604 2.575088 2.142295 15 H 4.910650 3.465455 3.725861 3.743470 2.147744 16 O 2.053073 2.312518 2.510950 2.524505 3.716841 17 O 2.496275 3.595987 3.791753 3.893914 4.853227 18 H 2.665316 3.917527 3.858897 4.347744 5.180609 19 O 2.625795 2.379577 2.626011 3.324661 1.461171 20 O 3.659715 3.541806 3.894944 4.369342 2.291589 11 12 13 14 15 11 H 0.000000 12 C 2.151531 0.000000 13 H 3.059392 1.090173 0.000000 14 H 2.491879 1.089686 1.769905 0.000000 15 H 2.475234 1.088290 1.774356 1.768232 0.000000 16 O 4.071136 4.837819 4.932835 4.997465 5.770848 17 O 5.079227 6.113245 6.231509 6.339900 6.974507 18 H 5.562321 6.381369 6.349405 6.707100 7.245564 19 O 2.045770 2.425326 2.705795 3.370772 2.659142 20 O 2.404127 2.927023 3.387308 3.872702 2.650368 16 17 18 19 20 16 O 0.000000 17 O 1.422379 0.000000 18 H 1.868268 0.962817 0.000000 19 O 4.159515 5.042001 5.182089 0.000000 20 O 5.330091 6.115093 6.300721 1.299872 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 0.442487 -1.444102 1.578199 2 6 0 1.271572 -0.767020 1.372293 3 1 0 1.317315 -0.013248 2.159861 4 1 0 2.190018 -1.349236 1.392785 5 6 0 1.105833 -0.111759 0.014092 6 1 0 0.966234 -0.877908 -0.754220 7 6 0 -0.035076 0.897995 -0.054712 8 1 0 -0.060461 1.341207 -1.052105 9 1 0 0.168601 1.706868 0.650335 10 6 0 -1.402627 0.333160 0.273028 11 1 0 -1.411411 -0.162531 1.243411 12 6 0 -2.509233 1.362985 0.196190 13 1 0 -2.520221 1.844845 -0.781647 14 1 0 -2.353375 2.126688 0.957689 15 1 0 -3.474262 0.891293 0.371124 16 8 0 2.249192 0.668473 -0.332520 17 8 0 3.357466 -0.206392 -0.504283 18 1 0 3.447934 -0.212356 -1.462822 19 8 0 -1.654303 -0.717665 -0.710561 20 8 0 -2.614313 -1.512377 -0.341130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0253252 0.7771963 0.7168943 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 490.6502992165 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 = 490.6385348965 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006298 0.000403 0.000220 Ang= -0.72 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) = -497.865551153 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000051339 0.000045368 -0.000033792 2 6 -0.000006705 0.000010095 0.000012135 3 1 -0.000011747 -0.000058663 -0.000037101 4 1 -0.000078481 0.000049704 -0.000008820 5 6 -0.000051694 -0.000159875 0.000060295 6 1 0.000046024 0.000109061 0.000068625 7 6 -0.000032402 0.000032856 -0.000057898 8 1 -0.000002258 -0.000029153 0.000088615 9 1 0.000015458 -0.000074906 -0.000009597 10 6 -0.000033719 0.000107370 0.000032918 11 1 0.000035184 0.000010579 -0.000088421 12 6 -0.000010334 -0.000029890 -0.000008013 13 1 0.000009573 -0.000036038 0.000069977 14 1 -0.000004792 -0.000051299 -0.000052020 15 1 0.000069856 0.000037668 -0.000008290 16 8 -0.000156476 0.000237446 -0.000061096 17 8 0.000233111 -0.000268235 -0.000296311 18 1 -0.000063669 0.000077924 0.000314813 19 8 -0.000066700 -0.000056667 0.000033281 20 8 0.000058435 0.000046654 -0.000019301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314813 RMS 0.000096191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323981 RMS 0.000057870 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= -3.26D-06 DEPred=-2.82D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 7.4251D-01 1.3018D-01 Trust test= 1.16D+00 RLast= 4.34D-02 DXMaxT set to 4.42D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00364 0.00424 0.00462 0.00620 Eigenvalues --- 0.00637 0.01184 0.03222 0.03953 0.04148 Eigenvalues --- 0.04815 0.04964 0.05330 0.05604 0.05674 Eigenvalues --- 0.05736 0.05796 0.07663 0.07819 0.08630 Eigenvalues --- 0.12527 0.15815 0.16000 0.16000 0.16001 Eigenvalues --- 0.16025 0.16086 0.16549 0.16875 0.17078 Eigenvalues --- 0.19293 0.19883 0.22343 0.25083 0.28495 Eigenvalues --- 0.29303 0.29913 0.30471 0.32414 0.33942 Eigenvalues --- 0.33971 0.34008 0.34068 0.34133 0.34147 Eigenvalues --- 0.34278 0.34368 0.34455 0.36073 0.36951 Eigenvalues --- 0.38876 0.41972 0.56520 0.64458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.37748475D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30751 -0.30960 -0.05265 0.05475 Iteration 1 RMS(Cart)= 0.00560316 RMS(Int)= 0.00001199 Iteration 2 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05991 -0.00008 -0.00007 -0.00009 -0.00016 2.05975 R2 2.06190 -0.00007 -0.00006 -0.00007 -0.00013 2.06178 R3 2.05532 -0.00009 -0.00004 -0.00016 -0.00021 2.05512 R4 2.86687 -0.00009 -0.00022 0.00000 -0.00022 2.86665 R5 2.06731 -0.00013 -0.00016 -0.00021 -0.00037 2.06694 R6 2.88207 -0.00006 0.00007 -0.00017 -0.00010 2.88197 R7 2.69654 0.00005 0.00009 0.00021 0.00030 2.69684 R8 2.06307 -0.00009 -0.00013 -0.00013 -0.00025 2.06282 R9 2.06392 -0.00006 0.00000 -0.00009 -0.00010 2.06382 R10 2.86382 -0.00007 0.00000 -0.00015 -0.00015 2.86367 R11 2.05922 -0.00009 -0.00016 -0.00004 -0.00019 2.05903 R12 2.86031 -0.00010 -0.00020 -0.00003 -0.00023 2.86008 R13 2.76121 0.00000 0.00006 -0.00006 0.00000 2.76122 R14 2.06013 -0.00008 -0.00009 -0.00010 -0.00018 2.05994 R15 2.05921 -0.00007 -0.00005 -0.00010 -0.00015 2.05906 R16 2.05657 -0.00008 -0.00004 -0.00013 -0.00017 2.05639 R17 2.68791 0.00025 0.00036 0.00040 0.00076 2.68866 R18 1.81946 -0.00032 -0.00006 -0.00041 -0.00047 1.81899 R19 2.45640 -0.00008 0.00042 -0.00020 0.00022 2.45662 A1 1.90143 0.00000 0.00011 -0.00008 0.00003 1.90146 A2 1.88201 0.00001 0.00015 -0.00002 0.00013 1.88214 A3 1.93297 -0.00003 -0.00018 -0.00012 -0.00031 1.93266 A4 1.89737 0.00000 0.00001 0.00001 0.00002 1.89740 A5 1.93094 0.00002 0.00006 0.00027 0.00033 1.93127 A6 1.91807 0.00000 -0.00014 -0.00006 -0.00020 1.91787 A7 1.91794 0.00001 -0.00006 0.00004 -0.00003 1.91791 A8 1.99115 -0.00005 0.00028 -0.00035 -0.00007 1.99108 A9 1.94561 0.00004 -0.00009 0.00045 0.00036 1.94597 A10 1.91403 0.00002 0.00020 -0.00005 0.00016 1.91419 A11 1.89082 -0.00003 -0.00032 0.00003 -0.00029 1.89053 A12 1.79921 0.00001 -0.00003 -0.00012 -0.00015 1.79906 A13 1.90434 0.00001 0.00011 0.00031 0.00041 1.90476 A14 1.89833 -0.00002 -0.00030 -0.00045 -0.00075 1.89758 A15 2.00263 -0.00002 0.00009 -0.00020 -0.00012 2.00251 A16 1.86861 0.00001 0.00005 0.00017 0.00022 1.86883 A17 1.90488 0.00001 0.00009 0.00052 0.00061 1.90549 A18 1.88043 0.00001 -0.00004 -0.00034 -0.00038 1.88006 A19 1.94916 -0.00004 -0.00019 -0.00049 -0.00068 1.94848 A20 1.97706 0.00002 0.00008 0.00013 0.00021 1.97727 A21 1.85240 0.00002 0.00028 0.00003 0.00030 1.85270 A22 1.92710 0.00003 -0.00005 0.00030 0.00024 1.92734 A23 1.84514 -0.00001 -0.00008 -0.00008 -0.00016 1.84499 A24 1.90626 -0.00002 -0.00003 0.00011 0.00008 1.90633 A25 1.93225 -0.00002 -0.00009 0.00000 -0.00009 1.93215 A26 1.91431 0.00000 -0.00009 0.00005 -0.00004 1.91427 A27 1.92330 0.00001 -0.00004 0.00008 0.00004 1.92334 A28 1.89492 0.00000 0.00009 -0.00008 0.00000 1.89492 A29 1.90373 0.00001 0.00006 -0.00001 0.00006 1.90379 A30 1.89469 0.00000 0.00008 -0.00005 0.00003 1.89472 A31 1.89372 -0.00011 0.00000 -0.00046 -0.00046 1.89326 A32 1.76934 -0.00011 -0.00011 -0.00059 -0.00070 1.76865 A33 1.95582 -0.00002 -0.00002 -0.00014 -0.00016 1.95565 D1 -0.93815 0.00000 0.00121 0.00109 0.00229 -0.93586 D2 1.21948 0.00000 0.00163 0.00080 0.00243 1.22191 D3 -3.03466 0.00001 0.00171 0.00073 0.00244 -3.03222 D4 -3.04837 0.00001 0.00116 0.00108 0.00224 -3.04612 D5 -0.89074 0.00001 0.00158 0.00080 0.00238 -0.88836 D6 1.13831 0.00001 0.00166 0.00073 0.00239 1.14069 D7 1.13944 0.00000 0.00119 0.00094 0.00213 1.14157 D8 -2.98611 0.00000 0.00161 0.00065 0.00227 -2.98385 D9 -0.95707 0.00000 0.00169 0.00059 0.00228 -0.95479 D10 3.10976 0.00001 0.00198 0.00359 0.00557 3.11533 D11 1.07700 0.00001 0.00203 0.00346 0.00549 1.08249 D12 -1.03007 0.00003 0.00224 0.00437 0.00661 -1.02346 D13 -1.01368 0.00001 0.00226 0.00335 0.00561 -1.00808 D14 -3.04645 0.00000 0.00231 0.00322 0.00553 -3.04092 D15 1.12967 0.00002 0.00252 0.00413 0.00665 1.13632 D16 0.99724 -0.00001 0.00196 0.00331 0.00527 1.00251 D17 -1.03552 -0.00002 0.00201 0.00318 0.00519 -1.03033 D18 3.14060 0.00000 0.00222 0.00408 0.00631 -3.13628 D19 1.15202 0.00004 -0.00006 0.00214 0.00208 1.15410 D20 -0.96040 0.00002 0.00029 0.00179 0.00208 -0.95832 D21 -2.98794 0.00000 0.00021 0.00189 0.00209 -2.98585 D22 0.95145 -0.00002 0.00177 0.00077 0.00254 0.95398 D23 3.14052 -0.00001 0.00161 0.00087 0.00248 -3.14019 D24 -1.05114 -0.00001 0.00180 0.00109 0.00289 -1.04824 D25 3.09451 -0.00001 0.00204 0.00143 0.00347 3.09798 D26 -0.99960 0.00001 0.00188 0.00153 0.00341 -0.99619 D27 1.09193 0.00001 0.00207 0.00175 0.00382 1.09576 D28 -1.16544 0.00001 0.00213 0.00172 0.00385 -1.16159 D29 1.02363 0.00003 0.00196 0.00182 0.00379 1.02742 D30 3.11516 0.00003 0.00216 0.00205 0.00420 3.11937 D31 0.96486 0.00002 0.00059 0.00131 0.00190 0.96676 D32 -1.12589 0.00002 0.00060 0.00138 0.00198 -1.12391 D33 3.07242 0.00002 0.00059 0.00135 0.00194 3.07436 D34 -3.11747 0.00000 0.00036 0.00099 0.00135 -3.11612 D35 1.07497 0.00000 0.00036 0.00106 0.00143 1.07640 D36 -1.00991 0.00000 0.00035 0.00104 0.00139 -1.00852 D37 -1.09564 -0.00001 0.00022 0.00112 0.00134 -1.09430 D38 3.09680 -0.00001 0.00022 0.00120 0.00142 3.09822 D39 1.01192 -0.00001 0.00021 0.00117 0.00138 1.01330 D40 2.84501 -0.00002 0.00006 -0.00092 -0.00086 2.84415 D41 0.77252 0.00001 0.00019 -0.00033 -0.00015 0.77237 D42 -1.30107 0.00000 0.00030 -0.00069 -0.00039 -1.30145 D43 1.84432 0.00002 0.00347 0.00066 0.00413 1.84845 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.023020 0.001800 NO RMS Displacement 0.005604 0.001200 NO Predicted change in Energy=-8.401597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.480563 -1.279781 1.719451 2 6 0 1.299398 -0.614309 1.446150 3 1 0 1.340277 0.209084 2.160806 4 1 0 2.225420 -1.180626 1.513003 5 6 0 1.116436 -0.089216 0.034769 6 1 0 0.979783 -0.924394 -0.658164 7 6 0 -0.035990 0.898014 -0.117358 8 1 0 -0.077568 1.242753 -1.152254 9 1 0 0.167374 1.772740 0.504122 10 6 0 -1.393274 0.354562 0.281194 11 1 0 -1.385160 -0.041826 1.296091 12 6 0 -2.512495 1.359842 0.115629 13 1 0 -2.540871 1.740296 -0.905504 14 1 0 -2.356180 2.198043 0.794031 15 1 0 -3.469735 0.898402 0.350020 16 8 0 2.248442 0.667509 -0.392503 17 8 0 3.364353 -0.209188 -0.494708 18 1 0 3.448309 -0.298073 -1.449478 19 8 0 -1.643669 -0.791947 -0.589349 20 8 0 -2.589912 -1.555963 -0.130137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089971 0.000000 3 H 1.774999 1.091046 0.000000 4 H 1.759823 1.087521 1.770429 0.000000 5 C 2.158687 1.516968 2.158499 2.146205 0.000000 6 H 2.455315 2.150917 3.059627 2.516194 1.093779 7 C 2.895425 2.552438 2.749321 3.477470 1.525075 8 H 3.862820 3.477990 3.749016 4.275525 2.146815 9 H 3.300454 2.804798 2.562288 3.738417 2.141937 10 C 2.872442 3.089711 3.320603 4.119357 2.560529 11 H 2.278747 2.749019 2.870312 3.792124 2.801992 12 C 4.300960 4.494228 4.511191 5.554680 3.908383 13 H 5.014012 5.081545 5.177854 6.090853 4.196085 14 H 4.582442 4.658093 4.414501 5.737890 4.226949 15 H 4.714306 5.121955 5.185588 6.173303 4.701887 16 O 3.373082 2.434006 2.748509 2.654634 1.427106 17 O 3.790107 2.862707 3.365054 2.504349 2.312546 18 H 4.451222 3.619735 4.211313 3.324252 2.772046 19 O 3.175043 3.582799 4.179635 4.420498 2.915739 20 O 3.595145 4.300944 4.879569 5.101785 3.989431 6 7 8 9 10 6 H 0.000000 7 C 2.155328 0.000000 8 H 2.461431 1.091597 0.000000 9 H 3.047204 1.092127 1.756265 0.000000 10 C 2.854736 1.515389 2.138864 2.120507 0.000000 11 H 3.192333 2.168271 3.058486 2.515994 1.089589 12 C 4.244113 2.529950 2.747746 2.739181 1.513492 13 H 4.422302 2.757724 2.525133 3.053308 2.155340 14 H 4.794489 2.811403 3.145263 2.575511 2.142105 15 H 4.912965 3.465407 3.725883 3.743899 2.147601 16 O 2.052859 2.312459 2.513653 2.521174 3.716706 17 O 2.494878 3.595918 3.793062 3.891834 4.853334 18 H 2.666848 3.917334 3.859313 4.343887 5.182864 19 O 2.627694 2.379785 2.628600 3.324632 1.461172 20 O 3.663388 3.541848 3.897359 4.368658 2.291558 11 12 13 14 15 11 H 0.000000 12 C 2.151522 0.000000 13 H 3.059191 1.090075 0.000000 14 H 2.492379 1.089608 1.769764 0.000000 15 H 2.474779 1.088197 1.774236 1.768111 0.000000 16 O 4.069099 4.837773 4.934730 4.995292 5.770806 17 O 5.078666 6.113241 6.232248 6.338778 6.974602 18 H 5.564731 6.381961 6.349892 6.704925 7.247694 19 O 2.045579 2.425293 2.705029 3.370675 2.659738 20 O 2.403782 2.927168 3.386580 3.873148 2.651140 16 17 18 19 20 16 O 0.000000 17 O 1.422779 0.000000 18 H 1.867947 0.962567 0.000000 19 O 4.161405 5.042703 5.187675 0.000000 20 O 5.331260 6.115553 6.307381 1.299989 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 0.436633 -1.461538 1.557338 2 6 0 1.265689 -0.781107 1.363134 3 1 0 1.306320 -0.035997 2.159087 4 1 0 2.184850 -1.362051 1.381794 5 6 0 1.105695 -0.111741 0.011267 6 1 0 0.968911 -0.869686 -0.765368 7 6 0 -0.034391 0.899260 -0.051468 8 1 0 -0.059561 1.348923 -1.045829 9 1 0 0.170392 1.703102 0.658914 10 6 0 -1.402102 0.333608 0.273815 11 1 0 -1.410683 -0.164984 1.242596 12 6 0 -2.508632 1.363554 0.199943 13 1 0 -2.520399 1.847175 -0.776907 14 1 0 -2.351978 2.125770 0.962657 15 1 0 -3.473464 0.891672 0.374872 16 8 0 2.250739 0.671617 -0.323181 17 8 0 3.358615 -0.202895 -0.502457 18 1 0 3.453443 -0.194226 -1.460302 19 8 0 -1.653665 -0.714434 -0.712770 20 8 0 -2.613442 -1.510489 -0.345217 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0277224 0.7778449 0.7167531 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 490.7029677094 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 = 490.6911970232 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003001 0.000306 0.000128 Ang= -0.35 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) = -497.865552106 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 0.000022110 0.000005922 -0.000006056 2 6 0.000025697 0.000024236 -0.000014376 3 1 -0.000003739 -0.000015836 -0.000010455 4 1 -0.000016050 -0.000000432 0.000007587 5 6 0.000000812 -0.000034792 -0.000030999 6 1 0.000026908 0.000027709 0.000024371 7 6 -0.000023227 0.000015805 0.000009246 8 1 -0.000000667 -0.000009437 0.000019743 9 1 -0.000005192 -0.000011171 -0.000007428 10 6 -0.000005410 0.000057763 0.000014159 11 1 -0.000000895 -0.000000720 -0.000025180 12 6 0.000009859 -0.000037349 0.000000794 13 1 0.000002341 -0.000007482 0.000013053 14 1 -0.000002365 -0.000009763 -0.000018345 15 1 0.000014687 0.000013035 -0.000003885 16 8 -0.000081657 0.000049333 0.000013229 17 8 0.000065936 -0.000090767 -0.000076306 18 1 -0.000018757 0.000020107 0.000093304 19 8 -0.000140028 -0.000095811 0.000059955 20 8 0.000129635 0.000099651 -0.000062411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140028 RMS 0.000043865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174573 RMS 0.000026734 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= -9.53D-07 DEPred=-8.40D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.28D-02 DXMaxT set to 4.42D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00359 0.00424 0.00457 0.00602 Eigenvalues --- 0.00641 0.01180 0.03274 0.03976 0.04164 Eigenvalues --- 0.04817 0.04980 0.05307 0.05602 0.05673 Eigenvalues --- 0.05732 0.05795 0.07640 0.07908 0.08643 Eigenvalues --- 0.12538 0.15870 0.15998 0.16000 0.16000 Eigenvalues --- 0.16012 0.16245 0.16541 0.16691 0.17267 Eigenvalues --- 0.19292 0.19868 0.22430 0.24329 0.27975 Eigenvalues --- 0.29388 0.29926 0.30594 0.32773 0.33911 Eigenvalues --- 0.33966 0.34009 0.34069 0.34130 0.34142 Eigenvalues --- 0.34252 0.34358 0.34479 0.35248 0.36316 Eigenvalues --- 0.38776 0.42636 0.53140 0.64145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.05751552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10986 -0.08051 -0.09223 0.04706 0.01583 Iteration 1 RMS(Cart)= 0.00062096 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 -0.00002 -0.00008 0.00001 -0.00007 2.05968 R2 2.06178 -0.00002 -0.00007 0.00001 -0.00006 2.06172 R3 2.05512 -0.00001 -0.00007 0.00003 -0.00005 2.05507 R4 2.86665 -0.00003 -0.00010 0.00000 -0.00009 2.86656 R5 2.06694 -0.00004 -0.00013 -0.00002 -0.00014 2.06680 R6 2.88197 0.00003 -0.00001 0.00010 0.00009 2.88206 R7 2.69684 -0.00005 -0.00001 -0.00006 -0.00007 2.69677 R8 2.06282 -0.00002 -0.00009 0.00001 -0.00008 2.06274 R9 2.06382 -0.00001 -0.00006 0.00001 -0.00005 2.06378 R10 2.86367 -0.00002 -0.00003 -0.00005 -0.00008 2.86359 R11 2.05903 -0.00002 -0.00010 0.00003 -0.00007 2.05895 R12 2.86008 -0.00005 -0.00012 -0.00005 -0.00017 2.85992 R13 2.76122 0.00000 0.00006 -0.00004 0.00001 2.76123 R14 2.05994 -0.00002 -0.00007 0.00002 -0.00005 2.05989 R15 2.05906 -0.00002 -0.00006 0.00001 -0.00006 2.05900 R16 2.05639 -0.00002 -0.00007 0.00000 -0.00006 2.05633 R17 2.68866 0.00008 0.00023 0.00011 0.00034 2.68900 R18 1.81899 -0.00009 -0.00019 -0.00002 -0.00021 1.81878 R19 2.45662 -0.00017 0.00000 -0.00027 -0.00027 2.45635 A1 1.90146 0.00000 0.00001 -0.00001 0.00000 1.90146 A2 1.88214 -0.00001 -0.00002 -0.00009 -0.00010 1.88203 A3 1.93266 0.00000 -0.00004 0.00001 -0.00003 1.93263 A4 1.89740 0.00000 0.00002 0.00000 0.00001 1.89741 A5 1.93127 0.00000 0.00000 0.00006 0.00006 1.93133 A6 1.91787 0.00001 0.00003 0.00003 0.00006 1.91793 A7 1.91791 0.00000 0.00003 -0.00002 0.00001 1.91792 A8 1.99108 0.00001 0.00003 0.00007 0.00010 1.99118 A9 1.94597 -0.00003 -0.00003 -0.00020 -0.00023 1.94574 A10 1.91419 0.00000 0.00006 0.00013 0.00019 1.91438 A11 1.89053 0.00000 -0.00017 0.00000 -0.00016 1.89036 A12 1.79906 0.00002 0.00006 0.00002 0.00008 1.79913 A13 1.90476 -0.00001 0.00002 -0.00006 -0.00004 1.90472 A14 1.89758 0.00000 -0.00007 0.00006 -0.00001 1.89758 A15 2.00251 0.00002 0.00002 0.00006 0.00009 2.00260 A16 1.86883 0.00000 0.00003 -0.00001 0.00002 1.86885 A17 1.90549 -0.00001 -0.00005 0.00003 -0.00002 1.90547 A18 1.88006 -0.00001 0.00005 -0.00009 -0.00005 1.88001 A19 1.94848 -0.00001 -0.00007 0.00004 -0.00002 1.94846 A20 1.97727 0.00001 0.00006 0.00002 0.00008 1.97735 A21 1.85270 0.00001 0.00011 -0.00012 -0.00001 1.85269 A22 1.92734 0.00001 0.00003 0.00010 0.00013 1.92747 A23 1.84499 0.00000 -0.00012 0.00006 -0.00006 1.84493 A24 1.90633 -0.00002 -0.00002 -0.00012 -0.00014 1.90619 A25 1.93215 -0.00001 -0.00005 -0.00001 -0.00005 1.93210 A26 1.91427 0.00000 -0.00001 0.00003 0.00003 1.91430 A27 1.92334 0.00001 0.00002 0.00005 0.00007 1.92341 A28 1.89492 0.00000 0.00001 -0.00005 -0.00004 1.89488 A29 1.90379 0.00000 0.00002 -0.00003 0.00000 1.90378 A30 1.89472 0.00000 0.00001 0.00000 0.00000 1.89473 A31 1.89326 -0.00008 -0.00019 -0.00015 -0.00034 1.89293 A32 1.76865 -0.00003 -0.00026 0.00003 -0.00023 1.76841 A33 1.95565 0.00000 0.00010 -0.00014 -0.00004 1.95561 D1 -0.93586 -0.00001 -0.00011 0.00034 0.00024 -0.93562 D2 1.22191 0.00000 0.00002 0.00055 0.00057 1.22248 D3 -3.03222 0.00001 0.00010 0.00049 0.00058 -3.03164 D4 -3.04612 -0.00001 -0.00009 0.00031 0.00022 -3.04591 D5 -0.88836 0.00000 0.00004 0.00052 0.00055 -0.88781 D6 1.14069 0.00001 0.00011 0.00045 0.00056 1.14126 D7 1.14157 -0.00001 -0.00013 0.00026 0.00013 1.14170 D8 -2.98385 0.00000 0.00000 0.00046 0.00046 -2.98338 D9 -0.95479 0.00001 0.00007 0.00040 0.00047 -0.95432 D10 3.11533 -0.00001 -0.00016 0.00025 0.00009 3.11543 D11 1.08249 -0.00001 -0.00017 0.00026 0.00009 1.08258 D12 -1.02346 -0.00001 -0.00020 0.00029 0.00010 -1.02336 D13 -1.00808 0.00000 -0.00005 0.00038 0.00033 -1.00775 D14 -3.04092 0.00000 -0.00006 0.00039 0.00033 -3.04059 D15 1.13632 0.00000 -0.00008 0.00042 0.00034 1.13665 D16 1.00251 0.00001 -0.00018 0.00044 0.00026 1.00278 D17 -1.03033 0.00001 -0.00019 0.00045 0.00026 -1.03007 D18 -3.13628 0.00001 -0.00021 0.00048 0.00027 -3.13601 D19 1.15410 -0.00001 0.00010 0.00001 0.00011 1.15421 D20 -0.95832 0.00001 0.00019 0.00016 0.00035 -0.95797 D21 -2.98585 0.00000 0.00016 0.00000 0.00016 -2.98569 D22 0.95398 0.00000 -0.00021 0.00063 0.00042 0.95440 D23 -3.14019 0.00001 -0.00018 0.00082 0.00064 -3.13955 D24 -1.04824 0.00000 -0.00009 0.00060 0.00051 -1.04773 D25 3.09798 0.00000 -0.00020 0.00062 0.00042 3.09840 D26 -0.99619 0.00001 -0.00017 0.00081 0.00064 -0.99555 D27 1.09576 0.00000 -0.00009 0.00060 0.00051 1.09626 D28 -1.16159 0.00000 -0.00017 0.00058 0.00041 -1.16119 D29 1.02742 0.00001 -0.00014 0.00077 0.00063 1.02805 D30 3.11937 -0.00001 -0.00005 0.00055 0.00049 3.11986 D31 0.96676 0.00000 0.00019 0.00033 0.00052 0.96728 D32 -1.12391 0.00000 0.00022 0.00037 0.00059 -1.12332 D33 3.07436 0.00000 0.00020 0.00032 0.00053 3.07489 D34 -3.11612 0.00000 0.00017 0.00048 0.00066 -3.11546 D35 1.07640 0.00001 0.00020 0.00053 0.00073 1.07713 D36 -1.00852 0.00000 0.00019 0.00048 0.00066 -1.00786 D37 -1.09430 0.00000 0.00003 0.00055 0.00058 -1.09372 D38 3.09822 0.00000 0.00005 0.00059 0.00065 3.09887 D39 1.01330 0.00000 0.00004 0.00054 0.00058 1.01389 D40 2.84415 -0.00001 -0.00023 -0.00029 -0.00052 2.84363 D41 0.77237 0.00000 -0.00015 -0.00031 -0.00046 0.77191 D42 -1.30145 0.00000 -0.00010 -0.00041 -0.00051 -1.30197 D43 1.84845 0.00000 0.00112 0.00062 0.00174 1.85019 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002175 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-1.154460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.480902 -1.280641 1.718856 2 6 0 1.299423 -0.614707 1.445889 3 1 0 1.339874 0.208395 2.160856 4 1 0 2.225626 -1.180691 1.512653 5 6 0 1.116326 -0.089239 0.034720 6 1 0 0.979900 -0.924171 -0.658436 7 6 0 -0.036073 0.898133 -0.117155 8 1 0 -0.077698 1.242983 -1.151970 9 1 0 0.167425 1.772735 0.504415 10 6 0 -1.393376 0.354863 0.281428 11 1 0 -1.385330 -0.041246 1.296394 12 6 0 -2.512596 1.359917 0.115286 13 1 0 -2.541159 1.739483 -0.906142 14 1 0 -2.356147 2.198706 0.792880 15 1 0 -3.469776 0.898724 0.350253 16 8 0 2.248436 0.667463 -0.392189 17 8 0 3.364060 -0.209860 -0.494657 18 1 0 3.448866 -0.296991 -1.449404 19 8 0 -1.643699 -0.791934 -0.588768 20 8 0 -2.589481 -1.555998 -0.129096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089935 0.000000 3 H 1.774944 1.091014 0.000000 4 H 1.759708 1.087496 1.770391 0.000000 5 C 2.158592 1.516918 2.158475 2.146183 0.000000 6 H 2.455114 2.150824 3.059525 2.516200 1.093704 7 C 2.895731 2.552517 2.749237 3.477509 1.525121 8 H 3.862947 3.477980 3.748960 4.275479 2.146799 9 H 3.300946 2.804937 2.562341 3.738377 2.141956 10 C 2.872976 3.089855 3.320294 4.119589 2.560605 11 H 2.279780 2.749383 2.869904 3.792638 2.802215 12 C 4.301746 4.494567 4.511306 5.555005 3.908404 13 H 5.014441 5.081765 5.178139 6.090996 4.196027 14 H 4.583900 4.658852 4.415118 5.738558 4.227005 15 H 4.714930 5.122123 5.185322 6.173552 4.701911 16 O 3.372803 2.433745 2.748503 2.654170 1.427068 17 O 3.789303 2.862228 3.365118 2.503566 2.312379 18 H 4.451320 3.619913 4.211560 3.324309 2.772458 19 O 3.174571 3.582347 4.178852 4.420270 2.915521 20 O 3.594162 4.300021 4.878195 5.101122 3.988887 6 7 8 9 10 6 H 0.000000 7 C 2.155453 0.000000 8 H 2.461432 1.091557 0.000000 9 H 3.047235 1.092103 1.756227 0.000000 10 C 2.855119 1.515348 2.138783 2.120420 0.000000 11 H 3.192996 2.168190 3.058371 2.515711 1.089552 12 C 4.244200 2.529909 2.747425 2.739407 1.513404 13 H 4.422020 2.757866 2.524992 3.054047 2.155203 14 H 4.794569 2.811120 3.144389 2.575476 2.142025 15 H 4.913248 3.465369 3.725772 3.743913 2.147547 16 O 2.052650 2.312539 2.513840 2.521138 3.716756 17 O 2.494251 3.595979 3.793219 3.891954 4.853289 18 H 2.667355 3.917653 3.859616 4.343849 5.183434 19 O 2.627853 2.379750 2.628773 3.324567 1.461180 20 O 3.663315 3.541580 3.897386 4.368332 2.291415 11 12 13 14 15 11 H 0.000000 12 C 2.151512 0.000000 13 H 3.059101 1.090047 0.000000 14 H 2.492669 1.089576 1.769687 0.000000 15 H 2.474599 1.088164 1.774185 1.768061 0.000000 16 O 4.069132 4.837815 4.934937 4.995126 5.770845 17 O 5.078681 6.113209 6.232244 6.338747 6.974535 18 H 5.565452 6.382212 6.350020 6.704813 7.248179 19 O 2.045514 2.425106 2.704484 3.370529 2.659820 20 O 2.403430 2.927148 3.386197 3.873278 2.651481 16 17 18 19 20 16 O 0.000000 17 O 1.422959 0.000000 18 H 1.867861 0.962458 0.000000 19 O 4.161395 5.042353 5.188437 0.000000 20 O 5.330895 6.114767 6.307927 1.299844 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 0.437033 -1.463077 1.555707 2 6 0 1.265714 -0.782012 1.362327 3 1 0 1.305759 -0.037663 2.158977 4 1 0 2.185125 -1.362524 1.380682 5 6 0 1.105616 -0.111553 0.011072 6 1 0 0.969213 -0.868813 -0.766193 7 6 0 -0.034556 0.899466 -0.050920 8 1 0 -0.059746 1.349789 -1.044938 9 1 0 0.170208 1.702798 0.660007 10 6 0 -1.402245 0.333653 0.273985 11 1 0 -1.410912 -0.165213 1.242583 12 6 0 -2.508882 1.363348 0.200008 13 1 0 -2.520820 1.846665 -0.776959 14 1 0 -2.352226 2.125820 0.962421 15 1 0 -3.473618 0.891443 0.375194 16 8 0 2.250696 0.672063 -0.322485 17 8 0 3.358396 -0.202814 -0.502494 18 1 0 3.454167 -0.191862 -1.460112 19 8 0 -1.653545 -0.714187 -0.712892 20 8 0 -2.612805 -1.510659 -0.345404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0278443 0.7779564 0.7167811 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 490.7172619123 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 = 490.7054914205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000216 0.000010 -0.000039 Ang= -0.03 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) = -497.865552216 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000005458 -0.000005059 0.000006947 2 6 -0.000008435 0.000006391 0.000002265 3 1 -0.000001484 0.000001169 0.000001528 4 1 -0.000001094 -0.000003403 0.000001010 5 6 0.000010252 0.000003888 -0.000009831 6 1 -0.000005890 0.000000015 0.000001428 7 6 0.000004697 0.000001117 0.000010922 8 1 0.000002868 0.000001018 -0.000005316 9 1 0.000003272 0.000001946 -0.000000470 10 6 0.000023013 0.000015062 -0.000004209 11 1 -0.000002053 -0.000006006 0.000000995 12 6 0.000005585 -0.000007472 0.000004526 13 1 0.000000261 0.000000030 -0.000004877 14 1 -0.000002131 0.000006707 -0.000002034 15 1 -0.000002989 0.000000484 -0.000000623 16 8 -0.000000124 0.000008132 -0.000003231 17 8 0.000005919 -0.000004579 0.000011443 18 1 -0.000004246 0.000003169 -0.000006863 19 8 -0.000048573 -0.000033333 0.000020509 20 8 0.000026608 0.000010724 -0.000024118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048573 RMS 0.000011055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035989 RMS 0.000007143 Search for a local minimum. Step number 8 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 8 DE= -1.10D-07 DEPred=-1.15D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 3.60D-03 DXMaxT set to 4.42D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00370 0.00425 0.00436 0.00600 Eigenvalues --- 0.00641 0.01167 0.03269 0.03978 0.04253 Eigenvalues --- 0.04820 0.05044 0.05354 0.05603 0.05677 Eigenvalues --- 0.05722 0.05784 0.07707 0.07981 0.08653 Eigenvalues --- 0.12561 0.15675 0.15870 0.16000 0.16001 Eigenvalues --- 0.16033 0.16098 0.16260 0.16795 0.17358 Eigenvalues --- 0.19428 0.19954 0.22770 0.25347 0.26926 Eigenvalues --- 0.29732 0.29899 0.30850 0.32739 0.33873 Eigenvalues --- 0.33960 0.34011 0.34069 0.34135 0.34177 Eigenvalues --- 0.34271 0.34348 0.34534 0.35609 0.38280 Eigenvalues --- 0.38551 0.42979 0.52642 0.60341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.07641640D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87568 0.19321 -0.09611 0.01057 0.01665 Iteration 1 RMS(Cart)= 0.00013583 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00001 -0.00001 0.00003 0.00001 2.05969 R2 2.06172 0.00000 -0.00001 0.00001 0.00000 2.06171 R3 2.05507 0.00000 -0.00002 0.00002 0.00000 2.05507 R4 2.86656 0.00001 0.00000 0.00001 0.00001 2.86657 R5 2.06680 0.00000 -0.00002 0.00001 -0.00001 2.06679 R6 2.88206 -0.00001 -0.00003 -0.00001 -0.00003 2.88203 R7 2.69677 0.00000 0.00001 -0.00001 0.00000 2.69677 R8 2.06274 0.00001 -0.00001 0.00002 0.00001 2.06275 R9 2.06378 0.00000 -0.00002 0.00002 0.00000 2.06378 R10 2.86359 0.00000 -0.00001 0.00001 0.00001 2.86360 R11 2.05895 0.00000 -0.00001 0.00001 0.00000 2.05896 R12 2.85992 0.00000 0.00000 -0.00002 -0.00002 2.85990 R13 2.76123 0.00002 0.00001 0.00005 0.00006 2.76129 R14 2.05989 0.00000 -0.00001 0.00002 0.00000 2.05989 R15 2.05900 0.00000 -0.00001 0.00002 0.00001 2.05901 R16 2.05633 0.00000 -0.00001 0.00002 0.00000 2.05633 R17 2.68900 0.00000 0.00002 0.00001 0.00003 2.68903 R18 1.81878 0.00001 -0.00004 0.00004 0.00000 1.81878 R19 2.45635 -0.00003 -0.00001 -0.00007 -0.00007 2.45628 A1 1.90146 0.00000 -0.00001 -0.00001 -0.00001 1.90145 A2 1.88203 0.00000 0.00000 -0.00002 -0.00003 1.88201 A3 1.93263 0.00001 0.00000 0.00003 0.00003 1.93266 A4 1.89741 0.00000 0.00000 0.00001 0.00001 1.89742 A5 1.93133 0.00000 0.00000 0.00000 -0.00001 1.93132 A6 1.91793 0.00000 0.00001 0.00000 0.00001 1.91793 A7 1.91792 0.00000 0.00002 -0.00001 0.00001 1.91793 A8 1.99118 -0.00001 -0.00004 -0.00002 -0.00006 1.99112 A9 1.94574 0.00001 0.00004 -0.00001 0.00003 1.94578 A10 1.91438 0.00000 -0.00002 0.00000 -0.00003 1.91435 A11 1.89036 0.00000 0.00000 0.00004 0.00004 1.89040 A12 1.79913 0.00000 0.00001 0.00000 0.00001 1.79915 A13 1.90472 0.00000 0.00001 -0.00002 -0.00001 1.90471 A14 1.89758 0.00000 -0.00001 0.00001 0.00000 1.89757 A15 2.00260 -0.00001 -0.00002 -0.00002 -0.00004 2.00256 A16 1.86885 0.00000 0.00001 -0.00001 0.00000 1.86886 A17 1.90547 0.00001 0.00000 0.00002 0.00002 1.90549 A18 1.88001 0.00001 0.00001 0.00002 0.00003 1.88004 A19 1.94846 0.00000 -0.00002 0.00003 0.00001 1.94847 A20 1.97735 0.00000 0.00001 -0.00001 0.00000 1.97734 A21 1.85269 0.00001 0.00001 0.00006 0.00007 1.85276 A22 1.92747 0.00000 0.00001 0.00000 0.00001 1.92748 A23 1.84493 0.00000 -0.00003 -0.00001 -0.00004 1.84489 A24 1.90619 -0.00001 0.00002 -0.00006 -0.00005 1.90615 A25 1.93210 0.00000 0.00000 -0.00003 -0.00003 1.93207 A26 1.91430 0.00001 0.00000 0.00004 0.00004 1.91434 A27 1.92341 0.00000 0.00000 0.00001 0.00001 1.92342 A28 1.89488 0.00000 0.00000 -0.00002 -0.00002 1.89486 A29 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A30 1.89473 0.00000 -0.00001 0.00001 0.00000 1.89473 A31 1.89293 0.00000 -0.00002 0.00000 -0.00002 1.89290 A32 1.76841 -0.00001 -0.00006 -0.00003 -0.00008 1.76833 A33 1.95561 0.00004 0.00003 0.00009 0.00012 1.95573 D1 -0.93562 0.00000 -0.00012 0.00005 -0.00007 -0.93569 D2 1.22248 0.00000 -0.00017 0.00003 -0.00014 1.22234 D3 -3.03164 0.00000 -0.00015 0.00001 -0.00014 -3.03178 D4 -3.04591 0.00000 -0.00011 0.00004 -0.00007 -3.04597 D5 -0.88781 0.00000 -0.00016 0.00002 -0.00014 -0.88794 D6 1.14126 0.00000 -0.00014 0.00000 -0.00014 1.14111 D7 1.14170 0.00000 -0.00012 0.00004 -0.00008 1.14162 D8 -2.98338 0.00000 -0.00016 0.00001 -0.00015 -2.98353 D9 -0.95432 0.00000 -0.00015 -0.00001 -0.00016 -0.95448 D10 3.11543 0.00000 -0.00009 0.00019 0.00009 3.11552 D11 1.08258 0.00000 -0.00011 0.00020 0.00010 1.08268 D12 -1.02336 0.00000 -0.00010 0.00018 0.00009 -1.02327 D13 -1.00775 0.00000 -0.00012 0.00016 0.00004 -1.00771 D14 -3.04059 0.00000 -0.00013 0.00018 0.00004 -3.04055 D15 1.13665 0.00000 -0.00013 0.00016 0.00003 1.13669 D16 1.00278 0.00000 -0.00013 0.00021 0.00008 1.00285 D17 -1.03007 0.00000 -0.00014 0.00023 0.00008 -1.02999 D18 -3.13601 0.00000 -0.00014 0.00021 0.00007 -3.13594 D19 1.15421 0.00001 0.00011 0.00011 0.00021 1.15443 D20 -0.95797 0.00000 0.00006 0.00009 0.00015 -0.95782 D21 -2.98569 0.00000 0.00009 0.00008 0.00016 -2.98552 D22 0.95440 0.00000 -0.00023 0.00015 -0.00008 0.95432 D23 -3.13955 0.00000 -0.00023 0.00016 -0.00007 -3.13962 D24 -1.04773 0.00000 -0.00020 0.00012 -0.00008 -1.04781 D25 3.09840 0.00000 -0.00023 0.00012 -0.00010 3.09830 D26 -0.99555 0.00000 -0.00023 0.00014 -0.00009 -0.99564 D27 1.09626 0.00000 -0.00019 0.00009 -0.00010 1.09616 D28 -1.16119 0.00000 -0.00021 0.00014 -0.00007 -1.16126 D29 1.02805 0.00000 -0.00021 0.00015 -0.00006 1.02799 D30 3.11986 0.00000 -0.00018 0.00011 -0.00007 3.11979 D31 0.96728 0.00000 -0.00001 0.00024 0.00023 0.96751 D32 -1.12332 0.00000 -0.00001 0.00025 0.00024 -1.12307 D33 3.07489 0.00000 0.00000 0.00021 0.00021 3.07509 D34 -3.11546 0.00000 -0.00002 0.00026 0.00024 -3.11522 D35 1.07713 0.00000 -0.00002 0.00028 0.00026 1.07738 D36 -1.00786 0.00000 -0.00002 0.00024 0.00022 -1.00764 D37 -1.09372 0.00000 -0.00004 0.00021 0.00017 -1.09355 D38 3.09887 0.00000 -0.00004 0.00023 0.00019 3.09906 D39 1.01389 0.00000 -0.00004 0.00019 0.00015 1.01404 D40 2.84363 0.00000 -0.00004 -0.00003 -0.00008 2.84355 D41 0.77191 0.00000 -0.00001 -0.00009 -0.00010 0.77181 D42 -1.30197 0.00000 -0.00002 -0.00005 -0.00007 -1.30203 D43 1.85019 0.00000 0.00000 0.00014 0.00014 1.85033 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.157313D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.091 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5153 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4612 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.423 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9457 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8326 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7314 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7135 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6571 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.889 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.889 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0861 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.4828 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6859 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3099 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.0828 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1324 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7231 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.7404 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0774 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.1756 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7166 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6384 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2936 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1515 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.436 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.7065 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2167 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7012 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6812 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2032 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5686 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0788 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5598 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4567 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3225 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0482 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -53.607 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.0431 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.7002 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -174.5176 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -50.8675 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.3892 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 65.4146 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.9353 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.6786 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 178.5007 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 62.0274 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -58.6342 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.7396 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -174.2129 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 65.1255 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 57.4548 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -59.0185 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.6801 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.1316 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -54.8878 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.0672 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 54.6833 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -179.8829 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -60.0307 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 177.5252 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.041 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 62.8112 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -66.531 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 58.9028 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 178.755 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.4209 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.3612 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.1779 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.503 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.7148 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.746 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.6656 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.5522 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.0914 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.9277 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.2272 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.5972 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 106.008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.480902 -1.280641 1.718856 2 6 0 1.299423 -0.614707 1.445889 3 1 0 1.339874 0.208395 2.160856 4 1 0 2.225626 -1.180691 1.512653 5 6 0 1.116326 -0.089239 0.034720 6 1 0 0.979900 -0.924171 -0.658436 7 6 0 -0.036073 0.898133 -0.117155 8 1 0 -0.077698 1.242983 -1.151970 9 1 0 0.167425 1.772735 0.504415 10 6 0 -1.393376 0.354863 0.281428 11 1 0 -1.385330 -0.041246 1.296394 12 6 0 -2.512596 1.359917 0.115286 13 1 0 -2.541159 1.739483 -0.906142 14 1 0 -2.356147 2.198706 0.792880 15 1 0 -3.469776 0.898724 0.350253 16 8 0 2.248436 0.667463 -0.392189 17 8 0 3.364060 -0.209860 -0.494657 18 1 0 3.448866 -0.296991 -1.449404 19 8 0 -1.643699 -0.791934 -0.588768 20 8 0 -2.589481 -1.555998 -0.129096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089935 0.000000 3 H 1.774944 1.091014 0.000000 4 H 1.759708 1.087496 1.770391 0.000000 5 C 2.158592 1.516918 2.158475 2.146183 0.000000 6 H 2.455114 2.150824 3.059525 2.516200 1.093704 7 C 2.895731 2.552517 2.749237 3.477509 1.525121 8 H 3.862947 3.477980 3.748960 4.275479 2.146799 9 H 3.300946 2.804937 2.562341 3.738377 2.141956 10 C 2.872976 3.089855 3.320294 4.119589 2.560605 11 H 2.279780 2.749383 2.869904 3.792638 2.802215 12 C 4.301746 4.494567 4.511306 5.555005 3.908404 13 H 5.014441 5.081765 5.178139 6.090996 4.196027 14 H 4.583900 4.658852 4.415118 5.738558 4.227005 15 H 4.714930 5.122123 5.185322 6.173552 4.701911 16 O 3.372803 2.433745 2.748503 2.654170 1.427068 17 O 3.789303 2.862228 3.365118 2.503566 2.312379 18 H 4.451320 3.619913 4.211560 3.324309 2.772458 19 O 3.174571 3.582347 4.178852 4.420270 2.915521 20 O 3.594162 4.300021 4.878195 5.101122 3.988887 6 7 8 9 10 6 H 0.000000 7 C 2.155453 0.000000 8 H 2.461432 1.091557 0.000000 9 H 3.047235 1.092103 1.756227 0.000000 10 C 2.855119 1.515348 2.138783 2.120420 0.000000 11 H 3.192996 2.168190 3.058371 2.515711 1.089552 12 C 4.244200 2.529909 2.747425 2.739407 1.513404 13 H 4.422020 2.757866 2.524992 3.054047 2.155203 14 H 4.794569 2.811120 3.144389 2.575476 2.142025 15 H 4.913248 3.465369 3.725772 3.743913 2.147547 16 O 2.052650 2.312539 2.513840 2.521138 3.716756 17 O 2.494251 3.595979 3.793219 3.891954 4.853289 18 H 2.667355 3.917653 3.859616 4.343849 5.183434 19 O 2.627853 2.379750 2.628773 3.324567 1.461180 20 O 3.663315 3.541580 3.897386 4.368332 2.291415 11 12 13 14 15 11 H 0.000000 12 C 2.151512 0.000000 13 H 3.059101 1.090047 0.000000 14 H 2.492669 1.089576 1.769687 0.000000 15 H 2.474599 1.088164 1.774185 1.768061 0.000000 16 O 4.069132 4.837815 4.934937 4.995126 5.770845 17 O 5.078681 6.113209 6.232244 6.338747 6.974535 18 H 5.565452 6.382212 6.350020 6.704813 7.248179 19 O 2.045514 2.425106 2.704484 3.370529 2.659820 20 O 2.403430 2.927148 3.386197 3.873278 2.651481 16 17 18 19 20 16 O 0.000000 17 O 1.422959 0.000000 18 H 1.867861 0.962458 0.000000 19 O 4.161395 5.042353 5.188437 0.000000 20 O 5.330895 6.114767 6.307927 1.299844 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 0.437033 -1.463077 1.555707 2 6 0 1.265714 -0.782012 1.362327 3 1 0 1.305759 -0.037663 2.158977 4 1 0 2.185125 -1.362524 1.380682 5 6 0 1.105616 -0.111553 0.011072 6 1 0 0.969213 -0.868813 -0.766193 7 6 0 -0.034556 0.899466 -0.050920 8 1 0 -0.059746 1.349789 -1.044938 9 1 0 0.170208 1.702798 0.660007 10 6 0 -1.402245 0.333653 0.273985 11 1 0 -1.410912 -0.165213 1.242583 12 6 0 -2.508882 1.363348 0.200008 13 1 0 -2.520820 1.846665 -0.776959 14 1 0 -2.352226 2.125820 0.962421 15 1 0 -3.473618 0.891443 0.375194 16 8 0 2.250696 0.672063 -0.322485 17 8 0 3.358396 -0.202814 -0.502494 18 1 0 3.454167 -0.191862 -1.460112 19 8 0 -1.653545 -0.714187 -0.712892 20 8 0 -2.612805 -1.510659 -0.345404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0278443 0.7779564 0.7167811 ********************************************************************** 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 -- -19.37587 -19.32509 -19.31694 -19.31440 -10.36439 Alpha occ. eigenvalues -- -10.35026 -10.30558 -10.29449 -10.27965 -1.31141 Alpha occ. eigenvalues -- -1.24147 -1.02848 -0.99741 -0.88863 -0.85601 Alpha occ. eigenvalues -- -0.80559 -0.72685 -0.68937 -0.63368 -0.62898 Alpha occ. eigenvalues -- -0.60527 -0.58773 -0.57690 -0.56607 -0.52612 Alpha occ. eigenvalues -- -0.51577 -0.49755 -0.49447 -0.48672 -0.47699 Alpha occ. eigenvalues -- -0.45536 -0.44326 -0.42728 -0.39269 -0.37121 Alpha occ. eigenvalues -- -0.36825 -0.36169 Alpha virt. eigenvalues -- 0.02936 0.03242 0.03707 0.04447 0.05119 Alpha virt. eigenvalues -- 0.05603 0.05905 0.06430 0.06878 0.07547 Alpha virt. eigenvalues -- 0.08306 0.10153 0.10677 0.10899 0.11232 Alpha virt. eigenvalues -- 0.11352 0.12174 0.12355 0.12660 0.13158 Alpha virt. eigenvalues -- 0.13360 0.13961 0.14403 0.14956 0.15059 Alpha virt. eigenvalues -- 0.15725 0.15988 0.16078 0.17009 0.17403 Alpha virt. eigenvalues -- 0.18108 0.19016 0.19532 0.20134 0.20187 Alpha virt. eigenvalues -- 0.21079 0.21572 0.21942 0.22562 0.22660 Alpha virt. eigenvalues -- 0.23354 0.23684 0.24309 0.25031 0.25571 Alpha virt. eigenvalues -- 0.25974 0.26105 0.27112 0.27398 0.27995 Alpha virt. eigenvalues -- 0.28158 0.29245 0.29492 0.30199 0.30594 Alpha virt. eigenvalues -- 0.31059 0.31441 0.31631 0.32496 0.33162 Alpha virt. eigenvalues -- 0.33702 0.34000 0.34262 0.35075 0.35390 Alpha virt. eigenvalues -- 0.35881 0.36462 0.36918 0.37397 0.37663 Alpha virt. eigenvalues -- 0.38074 0.38586 0.39087 0.39612 0.39946 Alpha virt. eigenvalues -- 0.40485 0.40657 0.41484 0.41811 0.42418 Alpha virt. eigenvalues -- 0.43113 0.43573 0.44001 0.44370 0.44614 Alpha virt. eigenvalues -- 0.44900 0.45542 0.45747 0.46307 0.46829 Alpha virt. eigenvalues -- 0.47164 0.47344 0.48319 0.48642 0.49914 Alpha virt. eigenvalues -- 0.50378 0.51070 0.51236 0.51608 0.52410 Alpha virt. eigenvalues -- 0.52672 0.53920 0.54416 0.54699 0.55266 Alpha virt. eigenvalues -- 0.56070 0.56719 0.57545 0.58801 0.59485 Alpha virt. eigenvalues -- 0.59525 0.60240 0.60759 0.61133 0.62081 Alpha virt. eigenvalues -- 0.62752 0.63018 0.63369 0.64435 0.65032 Alpha virt. eigenvalues -- 0.65816 0.66517 0.67084 0.68142 0.69179 Alpha virt. eigenvalues -- 0.69708 0.70349 0.71157 0.72568 0.73495 Alpha virt. eigenvalues -- 0.74022 0.74711 0.75093 0.75808 0.76191 Alpha virt. eigenvalues -- 0.77396 0.77875 0.78173 0.79027 0.79283 Alpha virt. eigenvalues -- 0.79767 0.80594 0.81666 0.82364 0.83159 Alpha virt. eigenvalues -- 0.83690 0.83836 0.84506 0.85338 0.85943 Alpha virt. eigenvalues -- 0.86368 0.87227 0.87775 0.88395 0.88749 Alpha virt. eigenvalues -- 0.89285 0.90021 0.90377 0.90968 0.91558 Alpha virt. eigenvalues -- 0.92247 0.92999 0.93110 0.93890 0.95182 Alpha virt. eigenvalues -- 0.95436 0.95982 0.96288 0.97103 0.98536 Alpha virt. eigenvalues -- 0.98986 0.99491 1.00153 1.00278 1.00693 Alpha virt. eigenvalues -- 1.01198 1.02281 1.02332 1.03531 1.03909 Alpha virt. eigenvalues -- 1.04540 1.05114 1.05755 1.06301 1.07191 Alpha virt. eigenvalues -- 1.08289 1.08544 1.09245 1.09762 1.11037 Alpha virt. eigenvalues -- 1.11663 1.11761 1.12344 1.13358 1.13708 Alpha virt. eigenvalues -- 1.14978 1.15486 1.16523 1.16680 1.16808 Alpha virt. eigenvalues -- 1.18209 1.18491 1.19048 1.20146 1.20469 Alpha virt. eigenvalues -- 1.21513 1.23228 1.24079 1.24430 1.25283 Alpha virt. eigenvalues -- 1.26967 1.27554 1.28394 1.29688 1.30351 Alpha virt. eigenvalues -- 1.31149 1.31361 1.31618 1.32306 1.33822 Alpha virt. eigenvalues -- 1.35058 1.35875 1.36653 1.37203 1.38288 Alpha virt. eigenvalues -- 1.38661 1.40107 1.40784 1.41120 1.42205 Alpha virt. eigenvalues -- 1.42769 1.43710 1.43839 1.45705 1.46155 Alpha virt. eigenvalues -- 1.46667 1.47822 1.48255 1.49016 1.50302 Alpha virt. eigenvalues -- 1.51021 1.51347 1.52827 1.53067 1.54353 Alpha virt. eigenvalues -- 1.54788 1.55041 1.55378 1.56736 1.56960 Alpha virt. eigenvalues -- 1.57709 1.58552 1.60270 1.60516 1.61189 Alpha virt. eigenvalues -- 1.62035 1.62387 1.62808 1.63078 1.64391 Alpha virt. eigenvalues -- 1.65375 1.65905 1.66052 1.66918 1.67855 Alpha virt. eigenvalues -- 1.68497 1.69146 1.70297 1.71731 1.72569 Alpha virt. eigenvalues -- 1.73063 1.73514 1.74660 1.75724 1.76585 Alpha virt. eigenvalues -- 1.77486 1.78922 1.79165 1.80075 1.81171 Alpha virt. eigenvalues -- 1.81865 1.82583 1.83421 1.83979 1.84574 Alpha virt. eigenvalues -- 1.85391 1.86455 1.86693 1.88738 1.89529 Alpha virt. eigenvalues -- 1.89888 1.91420 1.91898 1.92875 1.94369 Alpha virt. eigenvalues -- 1.94779 1.97727 1.97898 1.98307 2.00038 Alpha virt. eigenvalues -- 2.01890 2.02098 2.02737 2.04755 2.06308 Alpha virt. eigenvalues -- 2.06902 2.07661 2.08338 2.08769 2.09323 Alpha virt. eigenvalues -- 2.10780 2.12302 2.12577 2.13663 2.14364 Alpha virt. eigenvalues -- 2.14900 2.16710 2.17464 2.18312 2.18851 Alpha virt. eigenvalues -- 2.19846 2.20760 2.21295 2.23247 2.24491 Alpha virt. eigenvalues -- 2.25581 2.26654 2.27260 2.27996 2.29308 Alpha virt. eigenvalues -- 2.31391 2.32640 2.33523 2.35132 2.35634 Alpha virt. eigenvalues -- 2.36819 2.38572 2.40261 2.40799 2.41405 Alpha virt. eigenvalues -- 2.42522 2.43757 2.44481 2.45867 2.47489 Alpha virt. eigenvalues -- 2.47696 2.49685 2.49924 2.52721 2.54117 Alpha virt. eigenvalues -- 2.55579 2.57274 2.57913 2.61984 2.63775 Alpha virt. eigenvalues -- 2.64866 2.67584 2.68945 2.69929 2.71398 Alpha virt. eigenvalues -- 2.72848 2.73963 2.75814 2.76497 2.79189 Alpha virt. eigenvalues -- 2.79471 2.81663 2.85555 2.86882 2.87364 Alpha virt. eigenvalues -- 2.89626 2.93051 2.94447 2.96503 2.96865 Alpha virt. eigenvalues -- 3.00285 3.01757 3.03985 3.04749 3.08820 Alpha virt. eigenvalues -- 3.12445 3.13191 3.15660 3.19192 3.20535 Alpha virt. eigenvalues -- 3.21855 3.22819 3.24562 3.26304 3.27519 Alpha virt. eigenvalues -- 3.28125 3.29781 3.31010 3.33086 3.34573 Alpha virt. eigenvalues -- 3.36720 3.37066 3.39415 3.41063 3.43419 Alpha virt. eigenvalues -- 3.43568 3.44823 3.45536 3.48265 3.48781 Alpha virt. eigenvalues -- 3.49478 3.51116 3.52047 3.53037 3.54811 Alpha virt. eigenvalues -- 3.55639 3.55977 3.57936 3.59297 3.61017 Alpha virt. eigenvalues -- 3.61831 3.62278 3.65325 3.65963 3.67367 Alpha virt. eigenvalues -- 3.68688 3.69518 3.70885 3.71649 3.73307 Alpha virt. eigenvalues -- 3.74412 3.75064 3.76863 3.77699 3.78746 Alpha virt. eigenvalues -- 3.80006 3.82143 3.83544 3.84994 3.85692 Alpha virt. eigenvalues -- 3.88020 3.89684 3.90773 3.91904 3.92382 Alpha virt. eigenvalues -- 3.94999 3.95128 3.96349 3.98795 4.00183 Alpha virt. eigenvalues -- 4.01648 4.02273 4.04031 4.04726 4.06277 Alpha virt. eigenvalues -- 4.08362 4.08799 4.09471 4.10897 4.11967 Alpha virt. eigenvalues -- 4.13310 4.14797 4.15681 4.17429 4.18810 Alpha virt. eigenvalues -- 4.19979 4.22386 4.24191 4.25773 4.26005 Alpha virt. eigenvalues -- 4.27072 4.29230 4.30512 4.33822 4.34077 Alpha virt. eigenvalues -- 4.35451 4.37634 4.39649 4.40875 4.42632 Alpha virt. eigenvalues -- 4.43384 4.44747 4.48148 4.49765 4.50763 Alpha virt. eigenvalues -- 4.51747 4.52569 4.54286 4.55556 4.56419 Alpha virt. eigenvalues -- 4.56650 4.58944 4.60053 4.62946 4.63450 Alpha virt. eigenvalues -- 4.65235 4.65979 4.66894 4.69202 4.70393 Alpha virt. eigenvalues -- 4.72901 4.73586 4.74972 4.77563 4.78948 Alpha virt. eigenvalues -- 4.81592 4.83235 4.85539 4.86984 4.89581 Alpha virt. eigenvalues -- 4.91126 4.93236 4.94688 4.95908 4.97038 Alpha virt. eigenvalues -- 4.99210 4.99632 5.01648 5.04190 5.05731 Alpha virt. eigenvalues -- 5.06696 5.07321 5.08788 5.11957 5.13820 Alpha virt. eigenvalues -- 5.14577 5.15724 5.16432 5.17396 5.18889 Alpha virt. eigenvalues -- 5.19422 5.23478 5.24598 5.25447 5.26527 Alpha virt. eigenvalues -- 5.28372 5.29400 5.30946 5.32331 5.34764 Alpha virt. eigenvalues -- 5.36377 5.38548 5.42607 5.42938 5.45336 Alpha virt. eigenvalues -- 5.51422 5.52790 5.54560 5.56596 5.58086 Alpha virt. eigenvalues -- 5.61276 5.65890 5.66973 5.69416 5.69577 Alpha virt. eigenvalues -- 5.76642 5.79113 5.82318 5.86967 5.87231 Alpha virt. eigenvalues -- 5.89426 5.90736 5.92985 5.95802 5.96355 Alpha virt. eigenvalues -- 6.00296 6.02163 6.04377 6.09468 6.11090 Alpha virt. eigenvalues -- 6.13664 6.19827 6.22602 6.23017 6.26224 Alpha virt. eigenvalues -- 6.28771 6.31881 6.36648 6.40900 6.42736 Alpha virt. eigenvalues -- 6.43495 6.45883 6.47221 6.50732 6.53681 Alpha virt. eigenvalues -- 6.56845 6.58496 6.61341 6.63027 6.64716 Alpha virt. eigenvalues -- 6.66242 6.67546 6.70248 6.71171 6.75857 Alpha virt. eigenvalues -- 6.78483 6.79728 6.80328 6.89652 6.92148 Alpha virt. eigenvalues -- 6.92850 6.95424 6.97262 7.00304 7.02330 Alpha virt. eigenvalues -- 7.03586 7.08137 7.09521 7.17083 7.18255 Alpha virt. eigenvalues -- 7.19612 7.25695 7.26818 7.29829 7.34553 Alpha virt. eigenvalues -- 7.40068 7.47007 7.47325 7.62748 7.74472 Alpha virt. eigenvalues -- 7.80924 7.81484 7.96498 8.23181 8.32871 Alpha virt. eigenvalues -- 8.36553 13.43290 14.79087 15.09161 15.47965 Alpha virt. eigenvalues -- 17.33793 17.57852 17.66714 18.07635 19.05369 Beta occ. eigenvalues -- -19.36697 -19.31693 -19.31439 -19.30826 -10.36472 Beta occ. eigenvalues -- -10.35025 -10.30556 -10.29422 -10.27965 -1.28298 Beta occ. eigenvalues -- -1.24145 -1.02780 -0.97373 -0.87542 -0.85091 Beta occ. eigenvalues -- -0.80499 -0.72258 -0.68593 -0.63042 -0.61509 Beta occ. eigenvalues -- -0.59462 -0.57872 -0.56401 -0.54119 -0.51979 Beta occ. eigenvalues -- -0.51307 -0.49633 -0.48699 -0.48242 -0.46027 Beta occ. eigenvalues -- -0.45463 -0.43725 -0.42308 -0.39264 -0.36312 Beta occ. eigenvalues -- -0.35127 Beta virt. eigenvalues -- -0.03461 0.02964 0.03257 0.03743 0.04501 Beta virt. eigenvalues -- 0.05136 0.05638 0.05940 0.06449 0.06931 Beta virt. eigenvalues -- 0.07590 0.08337 0.10182 0.10715 0.10920 Beta virt. eigenvalues -- 0.11301 0.11405 0.12253 0.12383 0.12747 Beta virt. eigenvalues -- 0.13177 0.13370 0.14180 0.14452 0.15018 Beta virt. eigenvalues -- 0.15081 0.15746 0.16074 0.16121 0.17049 Beta virt. eigenvalues -- 0.17412 0.18175 0.19100 0.19592 0.20262 Beta virt. eigenvalues -- 0.20434 0.21123 0.21639 0.22041 0.22771 Beta virt. eigenvalues -- 0.23089 0.23445 0.23944 0.24413 0.25071 Beta virt. eigenvalues -- 0.25653 0.26049 0.26165 0.27316 0.27597 Beta virt. eigenvalues -- 0.28028 0.28317 0.29354 0.29560 0.30250 Beta virt. eigenvalues -- 0.30694 0.31112 0.31523 0.31728 0.32523 Beta virt. eigenvalues -- 0.33191 0.33715 0.34060 0.34273 0.35091 Beta virt. eigenvalues -- 0.35434 0.35928 0.36507 0.36938 0.37430 Beta virt. eigenvalues -- 0.37701 0.38119 0.38661 0.39125 0.39646 Beta virt. eigenvalues -- 0.40017 0.40541 0.40697 0.41514 0.41915 Beta virt. eigenvalues -- 0.42446 0.43125 0.43622 0.44007 0.44379 Beta virt. eigenvalues -- 0.44657 0.44931 0.45588 0.45775 0.46408 Beta virt. eigenvalues -- 0.46855 0.47190 0.47387 0.48346 0.48663 Beta virt. eigenvalues -- 0.49938 0.50444 0.51106 0.51264 0.51624 Beta virt. eigenvalues -- 0.52424 0.52694 0.53938 0.54445 0.54709 Beta virt. eigenvalues -- 0.55293 0.56097 0.56746 0.57629 0.58875 Beta virt. eigenvalues -- 0.59510 0.59573 0.60270 0.60772 0.61212 Beta virt. eigenvalues -- 0.62115 0.62820 0.63072 0.63389 0.64476 Beta virt. eigenvalues -- 0.65073 0.65866 0.66544 0.67225 0.68258 Beta virt. eigenvalues -- 0.69236 0.69795 0.70367 0.71191 0.72604 Beta virt. eigenvalues -- 0.73549 0.74095 0.74775 0.75163 0.75918 Beta virt. eigenvalues -- 0.76312 0.77459 0.78062 0.78237 0.79087 Beta virt. eigenvalues -- 0.79706 0.79986 0.80660 0.81708 0.82383 Beta virt. eigenvalues -- 0.83278 0.83737 0.83892 0.84544 0.85450 Beta virt. eigenvalues -- 0.86152 0.86424 0.87351 0.87911 0.88458 Beta virt. eigenvalues -- 0.88784 0.89347 0.90042 0.90489 0.91021 Beta virt. eigenvalues -- 0.91714 0.92307 0.93086 0.93238 0.93951 Beta virt. eigenvalues -- 0.95242 0.95477 0.96041 0.96319 0.97324 Beta virt. eigenvalues -- 0.98650 0.99057 0.99518 1.00282 1.00325 Beta virt. eigenvalues -- 1.00760 1.01228 1.02360 1.02380 1.03567 Beta virt. eigenvalues -- 1.03972 1.04703 1.05147 1.05826 1.06324 Beta virt. eigenvalues -- 1.07285 1.08342 1.08611 1.09279 1.09827 Beta virt. eigenvalues -- 1.11061 1.11694 1.11893 1.12462 1.13382 Beta virt. eigenvalues -- 1.13741 1.15052 1.15535 1.16589 1.16743 Beta virt. eigenvalues -- 1.16843 1.18258 1.18512 1.19112 1.20185 Beta virt. eigenvalues -- 1.20563 1.21526 1.23264 1.24136 1.24475 Beta virt. eigenvalues -- 1.25328 1.26987 1.27615 1.28452 1.29716 Beta virt. eigenvalues -- 1.30383 1.31218 1.31433 1.31715 1.32363 Beta virt. eigenvalues -- 1.33825 1.35204 1.35927 1.36840 1.37245 Beta virt. eigenvalues -- 1.38314 1.38943 1.40178 1.40901 1.41172 Beta virt. eigenvalues -- 1.42436 1.43006 1.43755 1.43884 1.45774 Beta virt. eigenvalues -- 1.46228 1.46708 1.47868 1.48319 1.49296 Beta virt. eigenvalues -- 1.50375 1.51093 1.51506 1.52863 1.53098 Beta virt. eigenvalues -- 1.54454 1.54855 1.55081 1.55500 1.56766 Beta virt. eigenvalues -- 1.56987 1.57753 1.58612 1.60300 1.60558 Beta virt. eigenvalues -- 1.61215 1.62091 1.62486 1.62863 1.63215 Beta virt. eigenvalues -- 1.64516 1.65427 1.65961 1.66128 1.66935 Beta virt. eigenvalues -- 1.67871 1.68556 1.69220 1.70366 1.71821 Beta virt. eigenvalues -- 1.72643 1.73149 1.73583 1.74748 1.75847 Beta virt. eigenvalues -- 1.76615 1.77550 1.78974 1.79247 1.80218 Beta virt. eigenvalues -- 1.81261 1.81926 1.82742 1.83454 1.84036 Beta virt. eigenvalues -- 1.84609 1.85443 1.86554 1.86839 1.88847 Beta virt. eigenvalues -- 1.89601 1.89987 1.91508 1.92003 1.92939 Beta virt. eigenvalues -- 1.94405 1.94970 1.97777 1.98073 1.98517 Beta virt. eigenvalues -- 2.00131 2.01935 2.02184 2.02863 2.05033 Beta virt. eigenvalues -- 2.06798 2.07069 2.07944 2.08508 2.09156 Beta virt. eigenvalues -- 2.09515 2.10940 2.12606 2.12819 2.13958 Beta virt. eigenvalues -- 2.14940 2.15402 2.17328 2.17636 2.18509 Beta virt. eigenvalues -- 2.19224 2.19984 2.20909 2.22296 2.23610 Beta virt. eigenvalues -- 2.24670 2.25821 2.27025 2.27577 2.28162 Beta virt. eigenvalues -- 2.29483 2.31839 2.32938 2.34077 2.35235 Beta virt. eigenvalues -- 2.35840 2.37037 2.38706 2.40527 2.40935 Beta virt. eigenvalues -- 2.41801 2.42932 2.44141 2.44932 2.46100 Beta virt. eigenvalues -- 2.47631 2.47865 2.49922 2.50108 2.52883 Beta virt. eigenvalues -- 2.54299 2.55948 2.57431 2.58318 2.62054 Beta virt. eigenvalues -- 2.63831 2.65147 2.67760 2.69297 2.70377 Beta virt. eigenvalues -- 2.71518 2.73086 2.74252 2.76065 2.76591 Beta virt. eigenvalues -- 2.79237 2.79643 2.81960 2.85766 2.87065 Beta virt. eigenvalues -- 2.87743 2.90012 2.93172 2.94714 2.96592 Beta virt. eigenvalues -- 2.97086 3.00558 3.01922 3.04163 3.05197 Beta virt. eigenvalues -- 3.09063 3.12558 3.13319 3.15815 3.19434 Beta virt. eigenvalues -- 3.20644 3.22026 3.23089 3.24875 3.26555 Beta virt. eigenvalues -- 3.27671 3.28210 3.29898 3.31138 3.33207 Beta virt. eigenvalues -- 3.34870 3.36864 3.37616 3.39702 3.41174 Beta virt. eigenvalues -- 3.43525 3.43742 3.44937 3.45693 3.48381 Beta virt. eigenvalues -- 3.48884 3.49589 3.51195 3.52109 3.53115 Beta virt. eigenvalues -- 3.54858 3.55718 3.56163 3.58027 3.59386 Beta virt. eigenvalues -- 3.61149 3.61947 3.62317 3.65388 3.66021 Beta virt. eigenvalues -- 3.67430 3.68716 3.69577 3.70937 3.71683 Beta virt. eigenvalues -- 3.73361 3.74460 3.75088 3.76897 3.77772 Beta virt. eigenvalues -- 3.78763 3.80056 3.82168 3.83605 3.85011 Beta virt. eigenvalues -- 3.85760 3.88114 3.89729 3.90817 3.91984 Beta virt. eigenvalues -- 3.92435 3.95083 3.95221 3.96399 3.98837 Beta virt. eigenvalues -- 4.00222 4.01747 4.02336 4.04077 4.04827 Beta virt. eigenvalues -- 4.06333 4.08544 4.08860 4.09511 4.10930 Beta virt. eigenvalues -- 4.12110 4.13361 4.14848 4.15763 4.17485 Beta virt. eigenvalues -- 4.18960 4.20066 4.22447 4.24227 4.25857 Beta virt. eigenvalues -- 4.26288 4.27253 4.29758 4.30717 4.33977 Beta virt. eigenvalues -- 4.34188 4.35523 4.37951 4.40204 4.40993 Beta virt. eigenvalues -- 4.42739 4.43455 4.45549 4.48586 4.49874 Beta virt. eigenvalues -- 4.51025 4.52282 4.52821 4.54447 4.56134 Beta virt. eigenvalues -- 4.56774 4.57268 4.59141 4.60257 4.62966 Beta virt. eigenvalues -- 4.63712 4.65571 4.66108 4.67269 4.69408 Beta virt. eigenvalues -- 4.70538 4.73030 4.73683 4.75281 4.77849 Beta virt. eigenvalues -- 4.79143 4.81649 4.83383 4.86111 4.87198 Beta virt. eigenvalues -- 4.89788 4.91224 4.93266 4.94723 4.96066 Beta virt. eigenvalues -- 4.97209 4.99373 4.99830 5.01714 5.04304 Beta virt. eigenvalues -- 5.05786 5.06814 5.07344 5.08834 5.12005 Beta virt. eigenvalues -- 5.13869 5.14623 5.15803 5.16495 5.17483 Beta virt. eigenvalues -- 5.18956 5.19523 5.23519 5.24664 5.25486 Beta virt. eigenvalues -- 5.26571 5.28424 5.29450 5.30987 5.32416 Beta virt. eigenvalues -- 5.34863 5.36496 5.38560 5.42681 5.42975 Beta virt. eigenvalues -- 5.45382 5.51459 5.52819 5.54636 5.56644 Beta virt. eigenvalues -- 5.58152 5.61359 5.65951 5.67006 5.69519 Beta virt. eigenvalues -- 5.69693 5.77290 5.79308 5.82489 5.87204 Beta virt. eigenvalues -- 5.87321 5.89897 5.91061 5.93265 5.96073 Beta virt. eigenvalues -- 5.97448 6.00674 6.02732 6.05234 6.10036 Beta virt. eigenvalues -- 6.11220 6.13709 6.23121 6.23726 6.24980 Beta virt. eigenvalues -- 6.28376 6.30235 6.32116 6.37560 6.41148 Beta virt. eigenvalues -- 6.43701 6.44440 6.46612 6.47292 6.52003 Beta virt. eigenvalues -- 6.55169 6.57238 6.58909 6.62454 6.63875 Beta virt. eigenvalues -- 6.64943 6.67273 6.68439 6.70596 6.72876 Beta virt. eigenvalues -- 6.76093 6.79716 6.83775 6.85700 6.89695 Beta virt. eigenvalues -- 6.92853 6.93806 6.95469 6.99672 7.02216 Beta virt. eigenvalues -- 7.03041 7.05042 7.08482 7.10224 7.18104 Beta virt. eigenvalues -- 7.20250 7.22161 7.26506 7.27151 7.32421 Beta virt. eigenvalues -- 7.34664 7.41540 7.47316 7.50058 7.62761 Beta virt. eigenvalues -- 7.74487 7.81436 7.81982 7.97762 8.23183 Beta virt. eigenvalues -- 8.33902 8.36555 13.46202 14.79122 15.10488 Beta virt. eigenvalues -- 15.48000 17.33798 17.57842 17.66731 18.07645 Beta virt. eigenvalues -- 19.05374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.433616 0.316076 -0.032401 -0.055350 0.060794 0.006005 2 C 0.316076 6.075790 0.367232 0.480669 -0.187698 -0.140469 3 H -0.032401 0.367232 0.389275 0.004675 -0.009033 0.000598 4 H -0.055350 0.480669 0.004675 0.491797 -0.091227 -0.064378 5 C 0.060794 -0.187698 -0.009033 -0.091227 5.930293 0.284140 6 H 0.006005 -0.140469 0.000598 -0.064378 0.284140 0.783735 7 C -0.011153 0.096634 0.006400 0.019772 -0.064161 -0.071642 8 H 0.005031 0.035967 0.001724 0.006787 -0.167166 -0.068725 9 H 0.008844 -0.063411 -0.026606 -0.011943 -0.029533 0.054636 10 C -0.008126 -0.034344 -0.006017 -0.007468 -0.008038 0.004105 11 H -0.011505 0.014575 0.008298 0.006902 -0.019864 -0.022610 12 C -0.002963 -0.000568 0.004604 -0.002479 0.010260 0.010501 13 H -0.000348 0.000205 0.000355 -0.000353 0.020044 0.001667 14 H -0.000122 0.001324 0.000983 0.000023 0.001468 -0.000715 15 H -0.000173 -0.001885 0.000015 -0.000153 0.001428 0.000733 16 O -0.009830 0.064215 0.011403 0.032193 -0.130491 -0.020077 17 O 0.008385 0.054705 0.001856 -0.043961 -0.119951 0.010115 18 H -0.002118 -0.008350 0.000508 0.000634 0.002247 0.032619 19 O 0.009654 0.001913 -0.002043 -0.000284 -0.027259 -0.021405 20 O 0.001806 -0.001174 0.000125 0.000513 -0.006290 0.003185 7 8 9 10 11 12 1 H -0.011153 0.005031 0.008844 -0.008126 -0.011505 -0.002963 2 C 0.096634 0.035967 -0.063411 -0.034344 0.014575 -0.000568 3 H 0.006400 0.001724 -0.026606 -0.006017 0.008298 0.004604 4 H 0.019772 0.006787 -0.011943 -0.007468 0.006902 -0.002479 5 C -0.064161 -0.167166 -0.029533 -0.008038 -0.019864 0.010260 6 H -0.071642 -0.068725 0.054636 0.004105 -0.022610 0.010501 7 C 5.754773 0.481052 0.303939 -0.103680 -0.022834 0.043894 8 H 0.481052 0.671662 -0.143053 -0.016974 0.040859 -0.068056 9 H 0.303939 -0.143053 0.659286 -0.025786 -0.057877 0.021894 10 C -0.103680 -0.016974 -0.025786 5.773254 0.362061 -0.337322 11 H -0.022834 0.040859 -0.057877 0.362061 0.567038 -0.124070 12 C 0.043894 -0.068056 0.021894 -0.337322 -0.124070 6.267402 13 H -0.020861 -0.034521 0.000774 -0.049893 -0.007711 0.395777 14 H 0.002924 0.003554 -0.017583 0.025827 0.010689 0.378570 15 H -0.002013 -0.005414 0.007555 -0.061521 -0.033210 0.465998 16 O -0.039010 0.012425 -0.005535 0.002839 -0.000327 -0.005657 17 O -0.027441 0.001684 -0.008195 0.005276 0.000943 -0.000004 18 H -0.004637 -0.002741 0.000118 0.000928 0.000322 0.000500 19 O 0.048303 -0.002289 0.001949 -0.056651 -0.051843 0.059680 20 O -0.014235 -0.002051 -0.002129 -0.133088 0.061745 0.026171 13 14 15 16 17 18 1 H -0.000348 -0.000122 -0.000173 -0.009830 0.008385 -0.002118 2 C 0.000205 0.001324 -0.001885 0.064215 0.054705 -0.008350 3 H 0.000355 0.000983 0.000015 0.011403 0.001856 0.000508 4 H -0.000353 0.000023 -0.000153 0.032193 -0.043961 0.000634 5 C 0.020044 0.001468 0.001428 -0.130491 -0.119951 0.002247 6 H 0.001667 -0.000715 0.000733 -0.020077 0.010115 0.032619 7 C -0.020861 0.002924 -0.002013 -0.039010 -0.027441 -0.004637 8 H -0.034521 0.003554 -0.005414 0.012425 0.001684 -0.002741 9 H 0.000774 -0.017583 0.007555 -0.005535 -0.008195 0.000118 10 C -0.049893 0.025827 -0.061521 0.002839 0.005276 0.000928 11 H -0.007711 0.010689 -0.033210 -0.000327 0.000943 0.000322 12 C 0.395777 0.378570 0.465998 -0.005657 -0.000004 0.000500 13 H 0.429442 0.005141 -0.019244 -0.000892 0.000066 0.000119 14 H 0.005141 0.362422 -0.013401 -0.000211 -0.000015 0.000024 15 H -0.019244 -0.013401 0.390966 -0.000153 -0.000013 -0.000007 16 O -0.000892 -0.000211 -0.000153 8.724394 -0.163686 0.018329 17 O 0.000066 -0.000015 -0.000013 -0.163686 8.406177 0.187044 18 H 0.000119 0.000024 -0.000007 0.018329 0.187044 0.610400 19 O 0.021882 -0.003642 0.005194 0.006307 0.000219 0.000055 20 O 0.010603 -0.001702 -0.010170 0.000005 -0.000062 -0.000071 19 20 1 H 0.009654 0.001806 2 C 0.001913 -0.001174 3 H -0.002043 0.000125 4 H -0.000284 0.000513 5 C -0.027259 -0.006290 6 H -0.021405 0.003185 7 C 0.048303 -0.014235 8 H -0.002289 -0.002051 9 H 0.001949 -0.002129 10 C -0.056651 -0.133088 11 H -0.051843 0.061745 12 C 0.059680 0.026171 13 H 0.021882 0.010603 14 H -0.003642 -0.001702 15 H 0.005194 -0.010170 16 O 0.006307 0.000005 17 O 0.000219 -0.000062 18 H 0.000055 -0.000071 19 O 8.539167 -0.305060 20 O -0.305060 8.778345 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005402 0.003791 -0.002166 -0.001134 -0.000954 -0.003459 2 C 0.003791 0.004753 -0.002727 -0.002321 0.002333 -0.006044 3 H -0.002166 -0.002727 0.001686 0.001208 -0.000323 0.001388 4 H -0.001134 -0.002321 0.001208 -0.000400 0.002306 0.001443 5 C -0.000954 0.002333 -0.000323 0.002306 -0.012627 -0.000922 6 H -0.003459 -0.006044 0.001388 0.001443 -0.000922 0.020373 7 C 0.001022 0.001374 0.000159 -0.000229 0.000342 -0.009751 8 H -0.000267 -0.004319 0.000480 -0.000483 0.013054 0.005044 9 H 0.000434 0.004656 -0.001184 0.000345 -0.006550 -0.002700 10 C -0.002147 -0.004756 0.001639 0.000571 0.003606 0.003880 11 H -0.002739 -0.004395 0.000825 -0.000563 0.009648 0.002887 12 C 0.001225 0.004091 -0.000243 0.000398 -0.010627 -0.002915 13 H -0.000005 0.000307 -0.000023 0.000042 -0.001328 -0.000114 14 H 0.000100 -0.000306 -0.000043 -0.000026 0.000701 -0.000077 15 H -0.000026 0.000528 0.000018 0.000057 -0.001307 -0.000042 16 O 0.000664 0.001555 -0.000468 -0.000380 0.001042 -0.003416 17 O 0.000093 0.000010 -0.000052 -0.000149 0.000439 -0.000293 18 H 0.000035 0.000143 -0.000027 0.000018 -0.000241 -0.000240 19 O 0.002096 0.003821 -0.000543 -0.000666 -0.002617 -0.008748 20 O -0.001660 -0.003212 0.000292 -0.000004 0.003512 0.003614 7 8 9 10 11 12 1 H 0.001022 -0.000267 0.000434 -0.002147 -0.002739 0.001225 2 C 0.001374 -0.004319 0.004656 -0.004756 -0.004395 0.004091 3 H 0.000159 0.000480 -0.001184 0.001639 0.000825 -0.000243 4 H -0.000229 -0.000483 0.000345 0.000571 -0.000563 0.000398 5 C 0.000342 0.013054 -0.006550 0.003606 0.009648 -0.010627 6 H -0.009751 0.005044 -0.002700 0.003880 0.002887 -0.002915 7 C 0.028841 -0.008201 0.002164 -0.017585 -0.003920 -0.000480 8 H -0.008201 -0.019564 0.011370 -0.007721 -0.006229 0.016803 9 H 0.002164 0.011370 -0.011271 0.006779 0.006828 -0.013819 10 C -0.017585 -0.007721 0.006779 -0.060228 -0.006515 0.041265 11 H -0.003920 -0.006229 0.006828 -0.006515 -0.012352 0.018433 12 C -0.000480 0.016803 -0.013819 0.041265 0.018433 -0.011958 13 H 0.003698 0.002093 -0.000728 0.007729 0.002519 -0.012572 14 H -0.000029 -0.000852 0.001282 -0.009790 -0.002071 0.008655 15 H -0.001286 0.001470 -0.001516 0.013293 0.004390 -0.008124 16 O 0.001420 -0.002814 0.001958 -0.001683 -0.000911 0.001014 17 O -0.000318 -0.000318 0.000262 -0.000064 -0.000054 0.000121 18 H 0.000058 0.000116 -0.000038 -0.000011 0.000039 -0.000041 19 O 0.015190 -0.001277 0.002055 0.030097 -0.006784 -0.034632 20 O -0.001584 0.000342 -0.000246 -0.003255 0.003066 0.004721 13 14 15 16 17 18 1 H -0.000005 0.000100 -0.000026 0.000664 0.000093 0.000035 2 C 0.000307 -0.000306 0.000528 0.001555 0.000010 0.000143 3 H -0.000023 -0.000043 0.000018 -0.000468 -0.000052 -0.000027 4 H 0.000042 -0.000026 0.000057 -0.000380 -0.000149 0.000018 5 C -0.001328 0.000701 -0.001307 0.001042 0.000439 -0.000241 6 H -0.000114 -0.000077 -0.000042 -0.003416 -0.000293 -0.000240 7 C 0.003698 -0.000029 -0.001286 0.001420 -0.000318 0.000058 8 H 0.002093 -0.000852 0.001470 -0.002814 -0.000318 0.000116 9 H -0.000728 0.001282 -0.001516 0.001958 0.000262 -0.000038 10 C 0.007729 -0.009790 0.013293 -0.001683 -0.000064 -0.000011 11 H 0.002519 -0.002071 0.004390 -0.000911 -0.000054 0.000039 12 C -0.012572 0.008655 -0.008124 0.001014 0.000121 -0.000041 13 H 0.000125 0.001778 -0.002081 0.000019 0.000014 -0.000008 14 H 0.001778 -0.001598 0.002240 0.000003 0.000006 0.000002 15 H -0.002081 0.002240 -0.006251 0.000053 0.000001 -0.000005 16 O 0.000019 0.000003 0.000053 0.001658 0.000087 0.000068 17 O 0.000014 0.000006 0.000001 0.000087 0.000150 0.000042 18 H -0.000008 0.000002 -0.000005 0.000068 0.000042 0.000008 19 O 0.001828 0.001484 -0.008159 0.000563 0.000020 0.000049 20 O -0.002680 0.000047 0.003065 -0.000330 -0.000021 0.000003 19 20 1 H 0.002096 -0.001660 2 C 0.003821 -0.003212 3 H -0.000543 0.000292 4 H -0.000666 -0.000004 5 C -0.002617 0.003512 6 H -0.008748 0.003614 7 C 0.015190 -0.001584 8 H -0.001277 0.000342 9 H 0.002055 -0.000246 10 C 0.030097 -0.003255 11 H -0.006784 0.003066 12 C -0.034632 0.004721 13 H 0.001828 -0.002680 14 H 0.001484 0.000047 15 H -0.008159 0.003065 16 O 0.000563 -0.000330 17 O 0.000020 -0.000021 18 H 0.000049 0.000003 19 O 0.453091 -0.161482 20 O -0.161482 0.864811 Mulliken charges and spin densities: 1 2 1 H 0.283879 0.000306 2 C -1.071405 -0.000718 3 H 0.278052 -0.000105 4 H 0.233631 0.000032 5 C 0.550039 -0.000511 6 H 0.217983 -0.000092 7 C -0.376023 0.010887 8 H 0.250243 -0.001272 9 H 0.332656 0.000081 10 C 0.674618 -0.004897 11 H 0.278418 0.002102 12 C -1.144131 0.001317 13 H 0.247748 0.000615 14 H 0.244444 0.001506 15 H 0.275470 -0.003681 16 O -0.496241 0.000100 17 O -0.313142 -0.000024 18 H 0.164077 -0.000031 19 O -0.223846 0.285384 20 O -0.406469 0.709001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.275844 -0.000485 5 C 0.768022 -0.000603 7 C 0.206876 0.009696 10 C 0.953036 -0.002795 12 C -0.376469 -0.000243 16 O -0.496241 0.000100 17 O -0.149065 -0.000055 19 O -0.223846 0.285384 20 O -0.406469 0.709001 Electronic spatial extent (au): = 1626.9732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0029 Y= 1.5250 Z= 0.0680 Tot= 1.5265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4406 YY= -56.7153 ZZ= -50.8921 XY= -8.1417 XZ= -6.5109 YZ= -0.4244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0912 YY= -0.3660 ZZ= 5.4572 XY= -8.1417 XZ= -6.5109 YZ= -0.4244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7159 YYY= -1.4316 ZZZ= -12.7271 XYY= 4.6585 XXY= 5.4351 XXZ= -16.9406 XZZ= 14.8866 YZZ= -0.3714 YYZ= 0.5285 XYZ= 4.0297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1462.6316 YYYY= -351.4508 ZZZZ= -207.1182 XXXY= -32.1557 XXXZ= -80.7142 YYYX= 5.3583 YYYZ= 2.8323 ZZZX= -26.9369 ZZZY= 5.4689 XXYY= -316.7871 XXZZ= -232.1431 YYZZ= -91.4259 XXYZ= 0.4940 YYXZ= -4.7315 ZZXY= -0.2361 N-N= 4.907054914205D+02 E-N=-2.148255462346D+03 KE= 4.950149207210D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02480 0.00885 0.00827 2 C(13) 0.00024 0.27229 0.09716 0.09083 3 H(1) -0.00001 -0.04100 -0.01463 -0.01368 4 H(1) 0.00001 0.04356 0.01555 0.01453 5 C(13) 0.00020 0.22463 0.08015 0.07493 6 H(1) 0.00019 0.84053 0.29992 0.28037 7 C(13) 0.00039 0.43383 0.15480 0.14471 8 H(1) -0.00012 -0.55023 -0.19634 -0.18354 9 H(1) -0.00037 -1.66965 -0.59577 -0.55694 10 C(13) -0.01026 -11.52863 -4.11370 -3.84554 11 H(1) 0.00270 12.08132 4.31092 4.02990 12 C(13) 0.00584 6.56153 2.34132 2.18869 13 H(1) -0.00018 -0.82663 -0.29496 -0.27573 14 H(1) -0.00006 -0.28122 -0.10035 -0.09381 15 H(1) -0.00028 -1.25101 -0.44639 -0.41729 16 O(17) -0.00009 0.05605 0.02000 0.01870 17 O(17) 0.00010 -0.06329 -0.02258 -0.02111 18 H(1) 0.00000 0.00113 0.00040 0.00038 19 O(17) 0.04013 -24.32884 -8.68114 -8.11523 20 O(17) 0.03951 -23.94947 -8.54577 -7.98868 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002954 -0.003489 0.000536 2 Atom 0.002910 -0.002251 -0.000659 3 Atom 0.001142 -0.001242 0.000100 4 Atom 0.001986 -0.001300 -0.000687 5 Atom 0.005209 -0.002584 -0.002625 6 Atom 0.009292 -0.004538 -0.004754 7 Atom 0.001666 0.003130 -0.004795 8 Atom 0.001003 0.003005 -0.004007 9 Atom 0.000147 0.001492 -0.001639 10 Atom -0.004264 0.007756 -0.003491 11 Atom -0.005688 -0.002857 0.008544 12 Atom 0.006925 0.007112 -0.014038 13 Atom -0.004747 0.008772 -0.004025 14 Atom -0.002740 0.004003 -0.001263 15 Atom -0.002707 0.008529 -0.005822 16 Atom 0.002361 -0.000528 -0.001833 17 Atom 0.001544 -0.000691 -0.000853 18 Atom 0.001362 -0.000681 -0.000681 19 Atom 0.263997 0.050655 -0.314652 20 Atom 0.536367 0.085976 -0.622343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000527 0.005094 -0.000701 2 Atom 0.000527 0.002923 0.000233 3 Atom 0.000887 0.002034 0.000655 4 Atom -0.000139 0.001432 -0.000103 5 Atom 0.003151 0.001870 0.001221 6 Atom 0.000910 -0.001087 0.000039 7 Atom 0.008368 0.001180 0.001123 8 Atom 0.005928 -0.000969 -0.001348 9 Atom 0.003183 0.001458 0.001677 10 Atom 0.006622 0.002618 0.012789 11 Atom 0.005824 0.007128 0.011803 12 Atom -0.015714 -0.005310 0.007608 13 Atom -0.002416 0.000468 -0.001868 14 Atom -0.000079 0.000216 0.004302 15 Atom -0.006050 -0.003707 0.006334 16 Atom 0.002346 0.001011 0.000757 17 Atom 0.000319 -0.000038 0.000011 18 Atom 0.000342 -0.000379 -0.000061 19 Atom -0.975356 0.757359 -0.616172 20 Atom -1.827944 1.339427 -1.170673 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -2.001 -0.714 -0.667 -0.3576 0.7557 0.5487 1 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.5121 0.6500 -0.5614 Bcc 0.0070 3.761 1.342 1.254 0.7809 -0.0803 0.6194 Baa -0.0024 -0.316 -0.113 -0.105 -0.3964 0.7063 0.5866 2 C(13) Bbb -0.0022 -0.301 -0.107 -0.100 0.2951 0.7030 -0.6471 Bcc 0.0046 0.617 0.220 0.206 0.8694 0.0834 0.4871 Baa -0.0015 -0.821 -0.293 -0.274 -0.4229 0.8903 0.1688 3 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 -0.4849 -0.3797 0.7878 Bcc 0.0030 1.604 0.572 0.535 0.7655 0.2513 0.5923 Baa -0.0013 -0.719 -0.256 -0.240 -0.2582 0.6972 0.6688 4 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 0.3068 0.7156 -0.6276 Bcc 0.0026 1.396 0.498 0.466 0.9161 -0.0432 0.3986 Baa -0.0040 -0.537 -0.192 -0.179 -0.1897 0.8481 -0.4947 5 C(13) Bbb -0.0028 -0.379 -0.135 -0.126 -0.3564 0.4100 0.8396 Bcc 0.0068 0.916 0.327 0.305 0.9149 0.3356 0.2244 Baa -0.0049 -2.603 -0.929 -0.868 0.0943 -0.3588 0.9286 6 H(1) Bbb -0.0046 -2.430 -0.867 -0.811 -0.0327 0.9312 0.3631 Bcc 0.0094 5.034 1.796 1.679 0.9950 0.0646 -0.0761 Baa -0.0060 -0.807 -0.288 -0.269 0.7400 -0.6645 -0.1038 7 C(13) Bbb -0.0050 -0.664 -0.237 -0.222 0.0079 -0.1457 0.9893 Bcc 0.0110 1.471 0.525 0.491 0.6725 0.7329 0.1026 Baa -0.0043 -2.289 -0.817 -0.764 -0.2404 0.3618 0.9007 8 H(1) Bbb -0.0039 -2.107 -0.752 -0.703 0.7310 -0.5431 0.4132 Bcc 0.0082 4.396 1.569 1.466 0.6387 0.7577 -0.1339 Baa -0.0025 -1.330 -0.474 -0.443 0.7335 -0.3377 -0.5899 9 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 0.3225 -0.5910 0.7394 Bcc 0.0048 2.580 0.921 0.861 0.5983 0.7326 0.3246 Baa -0.0122 -1.633 -0.583 -0.545 0.2245 -0.5781 0.7844 10 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 0.9283 -0.1181 -0.3527 Bcc 0.0183 2.452 0.875 0.818 0.2965 0.8073 0.5102 Baa -0.0109 -5.810 -2.073 -1.938 -0.4734 0.8191 -0.3238 11 H(1) Bbb -0.0084 -4.486 -1.601 -1.496 0.8109 0.2618 -0.5233 Bcc 0.0193 10.296 3.674 3.434 0.3439 0.5104 0.7882 Baa -0.0165 -2.213 -0.790 -0.738 0.0181 -0.2958 0.9551 12 C(13) Bbb -0.0084 -1.126 -0.402 -0.376 0.7344 0.6522 0.1881 Bcc 0.0249 3.339 1.191 1.114 -0.6785 0.6980 0.2290 Baa -0.0052 -2.768 -0.988 -0.923 0.9768 0.1484 -0.1546 13 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 0.1299 0.1640 0.9779 Bcc 0.0095 5.050 1.802 1.684 -0.1704 0.9752 -0.1409 Baa -0.0037 -1.988 -0.709 -0.663 -0.2247 -0.4757 0.8504 14 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.9744 -0.1133 0.1941 Bcc 0.0064 3.422 1.221 1.142 0.0040 0.8723 0.4890 Baa -0.0087 -4.650 -1.659 -1.551 0.3488 -0.2129 0.9127 15 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 0.8526 0.4764 -0.2147 Bcc 0.0139 7.400 2.640 2.468 -0.3891 0.8531 0.3476 Baa -0.0022 0.158 0.056 0.053 0.0450 -0.4677 0.8828 16 O(17) Bbb -0.0018 0.127 0.045 0.042 -0.5246 0.7409 0.4193 Bcc 0.0039 -0.285 -0.102 -0.095 0.8501 0.4820 0.2120 Baa -0.0009 0.062 0.022 0.021 0.0328 -0.1284 0.9912 17 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.1355 0.9820 0.1317 Bcc 0.0016 -0.115 -0.041 -0.038 0.9902 0.1387 -0.0149 Baa -0.0007 -0.399 -0.143 -0.133 0.1766 0.0005 0.9843 18 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 -0.1558 0.9874 0.0275 Bcc 0.0015 0.792 0.283 0.264 0.9719 0.1582 -0.1745 Baa -0.8571 62.020 22.130 20.688 0.7264 0.4022 -0.5573 19 O(17) Bbb -0.7711 55.798 19.910 18.612 0.1485 0.7000 0.6986 Bcc 1.6282 -117.818 -42.040 -39.300 0.6711 -0.5902 0.4488 Baa -1.5327 110.903 39.573 36.993 0.7174 0.6685 -0.1960 20 O(17) Bbb -1.4887 107.723 38.438 35.932 -0.1768 0.4468 0.8770 Bcc 3.0214 -218.626 -78.011 -72.926 0.6738 -0.5946 0.4387 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.4809019 221,-1.2806413673,1.7188564012\C,1.2994233522,-0.6147065126,1.44588898 65\H,1.3398735968,0.208395328,2.1608559022\H,2.2256259825,-1.180691419 3,1.5126534045\C,1.1163264762,-0.0892390477,0.0347196834\H,0.979899529 9,-0.9241712911,-0.6584355418\C,-0.0360732319,0.8981331973,-0.11715521 56\H,-0.0776980796,1.242983352,-1.1519702185\H,0.1674245575,1.77273467 8,0.5044147691\C,-1.3933756437,0.3548626944,0.2814275031\H,-1.38532957 05,-0.0412457204,1.2963939738\C,-2.5125962947,1.359916992,0.1152864401 \H,-2.5411590748,1.7394826205,-0.9061422808\H,-2.3561472611,2.19870596 9,0.7928804936\H,-3.4697755526,0.8987238562,0.3502528334\O,2.248436469 1,0.667462974,-0.392189172\O,3.3640602901,-0.2098595696,-0.4946574791\ H,3.4488656405,-0.2969905217,-1.44940415\O,-1.6436994726,-0.7919343033 ,-0.5887684351\O,-2.5894806355,-1.5559979084,-0.129095898\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8655522\S2=0.754614\S2-1=0.\S2A=0.7500 14\RMSD=7.359e-09\RMSF=1.106e-05\Dipole=-0.0054861,0.599499,-0.035367\ Quadrupole=-3.7533108,-0.4256448,4.1789556,-6.5542404,-4.0926757,0.174 7781\PG=C01 [X(C5H11O4)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 1 days 22 hours 52 minutes 44.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:14:52 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-r021.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.4809019221,-1.2806413673,1.7188564012 C,0,1.2994233522,-0.6147065126,1.4458889865 H,0,1.3398735968,0.208395328,2.1608559022 H,0,2.2256259825,-1.1806914193,1.5126534045 C,0,1.1163264762,-0.0892390477,0.0347196834 H,0,0.9798995299,-0.9241712911,-0.6584355418 C,0,-0.0360732319,0.8981331973,-0.1171552156 H,0,-0.0776980796,1.242983352,-1.1519702185 H,0,0.1674245575,1.772734678,0.5044147691 C,0,-1.3933756437,0.3548626944,0.2814275031 H,0,-1.3853295705,-0.0412457204,1.2963939738 C,0,-2.5125962947,1.359916992,0.1152864401 H,0,-2.5411590748,1.7394826205,-0.9061422808 H,0,-2.3561472611,2.198705969,0.7928804936 H,0,-3.4697755526,0.8987238562,0.3502528334 O,0,2.2484364691,0.667462974,-0.392189172 O,0,3.3640602901,-0.2098595696,-0.4946574791 H,0,3.4488656405,-0.2969905217,-1.44940415 O,0,-1.6436994726,-0.7919343033,-0.5887684351 O,0,-2.5894806355,-1.5559979084,-0.129095898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.091 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0937 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5251 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4271 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5153 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5134 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4612 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.423 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9625 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9457 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8326 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7314 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7135 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6571 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.889 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.889 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.0861 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.4828 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6859 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3099 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.0828 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.1324 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.7231 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.7404 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0774 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.1756 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.7166 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6384 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2936 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.1515 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.436 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.7065 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2167 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7012 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6812 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2032 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5686 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0788 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5598 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.4567 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3225 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0482 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -53.607 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 70.0431 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.7002 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -174.5176 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -50.8675 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 65.3892 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 65.4146 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -170.9353 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -54.6786 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 178.5007 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 62.0274 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -58.6342 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -57.7396 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -174.2129 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 65.1255 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 57.4548 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -59.0185 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -179.6801 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 66.1316 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -54.8878 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -171.0672 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 54.6833 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -179.8829 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -60.0307 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 177.5252 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -57.041 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 62.8112 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -66.531 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 58.9028 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 178.755 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 55.4209 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.3612 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 176.1779 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -178.503 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 61.7148 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -57.746 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.6656 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 177.5522 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.0914 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.9277 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 44.2272 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -74.5972 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 106.008 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 0.480902 -1.280641 1.718856 2 6 0 1.299423 -0.614707 1.445889 3 1 0 1.339874 0.208395 2.160856 4 1 0 2.225626 -1.180691 1.512653 5 6 0 1.116326 -0.089239 0.034720 6 1 0 0.979900 -0.924171 -0.658436 7 6 0 -0.036073 0.898133 -0.117155 8 1 0 -0.077698 1.242983 -1.151970 9 1 0 0.167425 1.772735 0.504415 10 6 0 -1.393376 0.354863 0.281428 11 1 0 -1.385330 -0.041246 1.296394 12 6 0 -2.512596 1.359917 0.115286 13 1 0 -2.541159 1.739483 -0.906142 14 1 0 -2.356147 2.198706 0.792880 15 1 0 -3.469776 0.898724 0.350253 16 8 0 2.248436 0.667463 -0.392189 17 8 0 3.364060 -0.209860 -0.494657 18 1 0 3.448866 -0.296991 -1.449404 19 8 0 -1.643699 -0.791934 -0.588768 20 8 0 -2.589481 -1.555998 -0.129096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089935 0.000000 3 H 1.774944 1.091014 0.000000 4 H 1.759708 1.087496 1.770391 0.000000 5 C 2.158592 1.516918 2.158475 2.146183 0.000000 6 H 2.455114 2.150824 3.059525 2.516200 1.093704 7 C 2.895731 2.552517 2.749237 3.477509 1.525121 8 H 3.862947 3.477980 3.748960 4.275479 2.146799 9 H 3.300946 2.804937 2.562341 3.738377 2.141956 10 C 2.872976 3.089855 3.320294 4.119589 2.560605 11 H 2.279780 2.749383 2.869904 3.792638 2.802215 12 C 4.301746 4.494567 4.511306 5.555005 3.908404 13 H 5.014441 5.081765 5.178139 6.090996 4.196027 14 H 4.583900 4.658852 4.415118 5.738558 4.227005 15 H 4.714930 5.122123 5.185322 6.173552 4.701911 16 O 3.372803 2.433745 2.748503 2.654170 1.427068 17 O 3.789303 2.862228 3.365118 2.503566 2.312379 18 H 4.451320 3.619913 4.211560 3.324309 2.772458 19 O 3.174571 3.582347 4.178852 4.420270 2.915521 20 O 3.594162 4.300021 4.878195 5.101122 3.988887 6 7 8 9 10 6 H 0.000000 7 C 2.155453 0.000000 8 H 2.461432 1.091557 0.000000 9 H 3.047235 1.092103 1.756227 0.000000 10 C 2.855119 1.515348 2.138783 2.120420 0.000000 11 H 3.192996 2.168190 3.058371 2.515711 1.089552 12 C 4.244200 2.529909 2.747425 2.739407 1.513404 13 H 4.422020 2.757866 2.524992 3.054047 2.155203 14 H 4.794569 2.811120 3.144389 2.575476 2.142025 15 H 4.913248 3.465369 3.725772 3.743913 2.147547 16 O 2.052650 2.312539 2.513840 2.521138 3.716756 17 O 2.494251 3.595979 3.793219 3.891954 4.853289 18 H 2.667355 3.917653 3.859616 4.343849 5.183434 19 O 2.627853 2.379750 2.628773 3.324567 1.461180 20 O 3.663315 3.541580 3.897386 4.368332 2.291415 11 12 13 14 15 11 H 0.000000 12 C 2.151512 0.000000 13 H 3.059101 1.090047 0.000000 14 H 2.492669 1.089576 1.769687 0.000000 15 H 2.474599 1.088164 1.774185 1.768061 0.000000 16 O 4.069132 4.837815 4.934937 4.995126 5.770845 17 O 5.078681 6.113209 6.232244 6.338747 6.974535 18 H 5.565452 6.382212 6.350020 6.704813 7.248179 19 O 2.045514 2.425106 2.704484 3.370529 2.659820 20 O 2.403430 2.927148 3.386197 3.873278 2.651481 16 17 18 19 20 16 O 0.000000 17 O 1.422959 0.000000 18 H 1.867861 0.962458 0.000000 19 O 4.161395 5.042353 5.188437 0.000000 20 O 5.330895 6.114767 6.307927 1.299844 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 0.437033 -1.463077 1.555707 2 6 0 1.265714 -0.782012 1.362327 3 1 0 1.305759 -0.037663 2.158977 4 1 0 2.185125 -1.362524 1.380682 5 6 0 1.105616 -0.111553 0.011072 6 1 0 0.969213 -0.868813 -0.766193 7 6 0 -0.034556 0.899466 -0.050920 8 1 0 -0.059746 1.349789 -1.044938 9 1 0 0.170208 1.702798 0.660007 10 6 0 -1.402245 0.333653 0.273985 11 1 0 -1.410912 -0.165213 1.242583 12 6 0 -2.508882 1.363348 0.200008 13 1 0 -2.520820 1.846665 -0.776959 14 1 0 -2.352226 2.125820 0.962421 15 1 0 -3.473618 0.891443 0.375194 16 8 0 2.250696 0.672063 -0.322485 17 8 0 3.358396 -0.202814 -0.502494 18 1 0 3.454167 -0.191862 -1.460112 19 8 0 -1.653545 -0.714187 -0.712892 20 8 0 -2.612805 -1.510659 -0.345404 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0278443 0.7779564 0.7167811 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 490.7172619123 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 = 490.7054914205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r021.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) = -497.865552216 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 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 0.79421126D+02 **** Warning!!: The largest beta MO coefficient is 0.77989784D+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= 6.39D+01 1.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.38D+00 3.69D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.77D-01 1.24D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-02 1.17D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-04 1.36D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-06 8.65D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-08 9.25D-06. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-10 1.04D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-12 9.96D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-14 1.11D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.79D-15 3.39D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.57D-15 7.02D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 475 with 63 vectors. Isotropic polarizability for W= 0.000000 84.04 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 -- -19.37587 -19.32509 -19.31694 -19.31439 -10.36439 Alpha occ. eigenvalues -- -10.35026 -10.30558 -10.29449 -10.27965 -1.31141 Alpha occ. eigenvalues -- -1.24147 -1.02848 -0.99741 -0.88863 -0.85601 Alpha occ. eigenvalues -- -0.80559 -0.72685 -0.68937 -0.63368 -0.62898 Alpha occ. eigenvalues -- -0.60527 -0.58773 -0.57690 -0.56607 -0.52612 Alpha occ. eigenvalues -- -0.51577 -0.49755 -0.49447 -0.48672 -0.47699 Alpha occ. eigenvalues -- -0.45536 -0.44326 -0.42728 -0.39269 -0.37121 Alpha occ. eigenvalues -- -0.36825 -0.36169 Alpha virt. eigenvalues -- 0.02936 0.03242 0.03707 0.04447 0.05119 Alpha virt. eigenvalues -- 0.05603 0.05905 0.06430 0.06878 0.07547 Alpha virt. eigenvalues -- 0.08306 0.10153 0.10677 0.10899 0.11232 Alpha virt. eigenvalues -- 0.11352 0.12174 0.12355 0.12660 0.13158 Alpha virt. eigenvalues -- 0.13360 0.13961 0.14403 0.14956 0.15059 Alpha virt. eigenvalues -- 0.15725 0.15988 0.16078 0.17009 0.17403 Alpha virt. eigenvalues -- 0.18108 0.19016 0.19532 0.20134 0.20187 Alpha virt. eigenvalues -- 0.21079 0.21572 0.21942 0.22562 0.22660 Alpha virt. eigenvalues -- 0.23354 0.23684 0.24309 0.25031 0.25571 Alpha virt. eigenvalues -- 0.25974 0.26105 0.27112 0.27398 0.27995 Alpha virt. eigenvalues -- 0.28158 0.29245 0.29492 0.30199 0.30594 Alpha virt. eigenvalues -- 0.31059 0.31441 0.31631 0.32496 0.33162 Alpha virt. eigenvalues -- 0.33702 0.34000 0.34262 0.35075 0.35390 Alpha virt. eigenvalues -- 0.35881 0.36462 0.36918 0.37397 0.37663 Alpha virt. eigenvalues -- 0.38074 0.38586 0.39087 0.39612 0.39946 Alpha virt. eigenvalues -- 0.40485 0.40657 0.41484 0.41811 0.42418 Alpha virt. eigenvalues -- 0.43113 0.43573 0.44001 0.44370 0.44614 Alpha virt. eigenvalues -- 0.44900 0.45542 0.45747 0.46307 0.46829 Alpha virt. eigenvalues -- 0.47164 0.47344 0.48319 0.48642 0.49914 Alpha virt. eigenvalues -- 0.50378 0.51070 0.51236 0.51608 0.52410 Alpha virt. eigenvalues -- 0.52672 0.53920 0.54416 0.54699 0.55266 Alpha virt. eigenvalues -- 0.56070 0.56719 0.57545 0.58801 0.59485 Alpha virt. eigenvalues -- 0.59525 0.60240 0.60759 0.61133 0.62081 Alpha virt. eigenvalues -- 0.62752 0.63018 0.63369 0.64435 0.65032 Alpha virt. eigenvalues -- 0.65816 0.66517 0.67084 0.68142 0.69179 Alpha virt. eigenvalues -- 0.69708 0.70349 0.71157 0.72568 0.73495 Alpha virt. eigenvalues -- 0.74022 0.74711 0.75093 0.75808 0.76191 Alpha virt. eigenvalues -- 0.77396 0.77875 0.78173 0.79027 0.79283 Alpha virt. eigenvalues -- 0.79767 0.80594 0.81666 0.82364 0.83159 Alpha virt. eigenvalues -- 0.83690 0.83836 0.84506 0.85338 0.85943 Alpha virt. eigenvalues -- 0.86368 0.87227 0.87775 0.88395 0.88749 Alpha virt. eigenvalues -- 0.89285 0.90021 0.90377 0.90968 0.91558 Alpha virt. eigenvalues -- 0.92247 0.92999 0.93110 0.93890 0.95182 Alpha virt. eigenvalues -- 0.95436 0.95982 0.96288 0.97103 0.98536 Alpha virt. eigenvalues -- 0.98986 0.99491 1.00153 1.00278 1.00693 Alpha virt. eigenvalues -- 1.01198 1.02281 1.02332 1.03531 1.03909 Alpha virt. eigenvalues -- 1.04540 1.05114 1.05755 1.06301 1.07191 Alpha virt. eigenvalues -- 1.08289 1.08544 1.09245 1.09762 1.11037 Alpha virt. eigenvalues -- 1.11663 1.11761 1.12344 1.13358 1.13708 Alpha virt. eigenvalues -- 1.14978 1.15486 1.16523 1.16680 1.16808 Alpha virt. eigenvalues -- 1.18209 1.18491 1.19048 1.20146 1.20469 Alpha virt. eigenvalues -- 1.21513 1.23228 1.24079 1.24430 1.25283 Alpha virt. eigenvalues -- 1.26967 1.27554 1.28394 1.29688 1.30351 Alpha virt. eigenvalues -- 1.31149 1.31361 1.31618 1.32306 1.33822 Alpha virt. eigenvalues -- 1.35058 1.35875 1.36653 1.37203 1.38288 Alpha virt. eigenvalues -- 1.38661 1.40107 1.40784 1.41120 1.42205 Alpha virt. eigenvalues -- 1.42769 1.43710 1.43839 1.45705 1.46155 Alpha virt. eigenvalues -- 1.46667 1.47822 1.48255 1.49016 1.50302 Alpha virt. eigenvalues -- 1.51021 1.51347 1.52827 1.53067 1.54353 Alpha virt. eigenvalues -- 1.54788 1.55041 1.55378 1.56736 1.56960 Alpha virt. eigenvalues -- 1.57709 1.58552 1.60270 1.60516 1.61189 Alpha virt. eigenvalues -- 1.62035 1.62387 1.62808 1.63078 1.64391 Alpha virt. eigenvalues -- 1.65375 1.65905 1.66052 1.66918 1.67855 Alpha virt. eigenvalues -- 1.68497 1.69146 1.70297 1.71731 1.72569 Alpha virt. eigenvalues -- 1.73063 1.73514 1.74660 1.75724 1.76585 Alpha virt. eigenvalues -- 1.77486 1.78922 1.79165 1.80075 1.81171 Alpha virt. eigenvalues -- 1.81865 1.82583 1.83421 1.83979 1.84574 Alpha virt. eigenvalues -- 1.85391 1.86455 1.86693 1.88738 1.89529 Alpha virt. eigenvalues -- 1.89888 1.91420 1.91898 1.92875 1.94369 Alpha virt. eigenvalues -- 1.94779 1.97727 1.97898 1.98307 2.00038 Alpha virt. eigenvalues -- 2.01890 2.02098 2.02737 2.04755 2.06308 Alpha virt. eigenvalues -- 2.06902 2.07661 2.08338 2.08769 2.09323 Alpha virt. eigenvalues -- 2.10780 2.12302 2.12577 2.13663 2.14364 Alpha virt. eigenvalues -- 2.14900 2.16710 2.17464 2.18312 2.18851 Alpha virt. eigenvalues -- 2.19846 2.20760 2.21295 2.23247 2.24491 Alpha virt. eigenvalues -- 2.25581 2.26654 2.27260 2.27996 2.29308 Alpha virt. eigenvalues -- 2.31391 2.32640 2.33523 2.35132 2.35634 Alpha virt. eigenvalues -- 2.36819 2.38572 2.40261 2.40799 2.41405 Alpha virt. eigenvalues -- 2.42522 2.43757 2.44481 2.45867 2.47489 Alpha virt. eigenvalues -- 2.47696 2.49685 2.49924 2.52721 2.54117 Alpha virt. eigenvalues -- 2.55579 2.57274 2.57913 2.61984 2.63775 Alpha virt. eigenvalues -- 2.64866 2.67584 2.68945 2.69929 2.71398 Alpha virt. eigenvalues -- 2.72848 2.73963 2.75814 2.76497 2.79189 Alpha virt. eigenvalues -- 2.79471 2.81663 2.85555 2.86882 2.87364 Alpha virt. eigenvalues -- 2.89626 2.93051 2.94447 2.96503 2.96865 Alpha virt. eigenvalues -- 3.00285 3.01757 3.03985 3.04749 3.08820 Alpha virt. eigenvalues -- 3.12445 3.13191 3.15660 3.19192 3.20535 Alpha virt. eigenvalues -- 3.21855 3.22819 3.24562 3.26304 3.27519 Alpha virt. eigenvalues -- 3.28125 3.29781 3.31010 3.33086 3.34573 Alpha virt. eigenvalues -- 3.36720 3.37066 3.39415 3.41063 3.43419 Alpha virt. eigenvalues -- 3.43568 3.44823 3.45536 3.48265 3.48781 Alpha virt. eigenvalues -- 3.49478 3.51116 3.52047 3.53037 3.54811 Alpha virt. eigenvalues -- 3.55639 3.55977 3.57936 3.59297 3.61017 Alpha virt. eigenvalues -- 3.61831 3.62278 3.65325 3.65963 3.67367 Alpha virt. eigenvalues -- 3.68688 3.69518 3.70885 3.71649 3.73307 Alpha virt. eigenvalues -- 3.74412 3.75064 3.76863 3.77699 3.78746 Alpha virt. eigenvalues -- 3.80006 3.82143 3.83544 3.84994 3.85692 Alpha virt. eigenvalues -- 3.88020 3.89684 3.90773 3.91904 3.92382 Alpha virt. eigenvalues -- 3.94999 3.95128 3.96349 3.98795 4.00183 Alpha virt. eigenvalues -- 4.01648 4.02273 4.04031 4.04726 4.06277 Alpha virt. eigenvalues -- 4.08362 4.08799 4.09471 4.10897 4.11967 Alpha virt. eigenvalues -- 4.13310 4.14797 4.15681 4.17429 4.18810 Alpha virt. eigenvalues -- 4.19979 4.22386 4.24191 4.25773 4.26005 Alpha virt. eigenvalues -- 4.27072 4.29230 4.30512 4.33822 4.34077 Alpha virt. eigenvalues -- 4.35451 4.37634 4.39649 4.40875 4.42632 Alpha virt. eigenvalues -- 4.43384 4.44747 4.48148 4.49765 4.50763 Alpha virt. eigenvalues -- 4.51747 4.52569 4.54286 4.55556 4.56419 Alpha virt. eigenvalues -- 4.56650 4.58944 4.60053 4.62946 4.63450 Alpha virt. eigenvalues -- 4.65235 4.65979 4.66894 4.69202 4.70393 Alpha virt. eigenvalues -- 4.72901 4.73586 4.74972 4.77563 4.78948 Alpha virt. eigenvalues -- 4.81592 4.83235 4.85539 4.86984 4.89581 Alpha virt. eigenvalues -- 4.91126 4.93236 4.94688 4.95908 4.97038 Alpha virt. eigenvalues -- 4.99210 4.99632 5.01648 5.04190 5.05731 Alpha virt. eigenvalues -- 5.06696 5.07321 5.08788 5.11957 5.13820 Alpha virt. eigenvalues -- 5.14577 5.15724 5.16432 5.17396 5.18889 Alpha virt. eigenvalues -- 5.19422 5.23478 5.24598 5.25447 5.26527 Alpha virt. eigenvalues -- 5.28372 5.29400 5.30946 5.32331 5.34764 Alpha virt. eigenvalues -- 5.36377 5.38548 5.42607 5.42938 5.45336 Alpha virt. eigenvalues -- 5.51422 5.52790 5.54560 5.56596 5.58086 Alpha virt. eigenvalues -- 5.61276 5.65890 5.66973 5.69416 5.69577 Alpha virt. eigenvalues -- 5.76642 5.79113 5.82318 5.86967 5.87231 Alpha virt. eigenvalues -- 5.89426 5.90736 5.92985 5.95802 5.96355 Alpha virt. eigenvalues -- 6.00296 6.02163 6.04377 6.09468 6.11090 Alpha virt. eigenvalues -- 6.13664 6.19827 6.22602 6.23017 6.26224 Alpha virt. eigenvalues -- 6.28771 6.31881 6.36648 6.40900 6.42736 Alpha virt. eigenvalues -- 6.43495 6.45883 6.47221 6.50732 6.53681 Alpha virt. eigenvalues -- 6.56845 6.58496 6.61341 6.63027 6.64716 Alpha virt. eigenvalues -- 6.66242 6.67546 6.70248 6.71171 6.75857 Alpha virt. eigenvalues -- 6.78483 6.79728 6.80328 6.89652 6.92148 Alpha virt. eigenvalues -- 6.92850 6.95424 6.97262 7.00304 7.02330 Alpha virt. eigenvalues -- 7.03586 7.08137 7.09521 7.17083 7.18255 Alpha virt. eigenvalues -- 7.19612 7.25695 7.26818 7.29829 7.34553 Alpha virt. eigenvalues -- 7.40068 7.47007 7.47325 7.62748 7.74472 Alpha virt. eigenvalues -- 7.80924 7.81484 7.96498 8.23181 8.32871 Alpha virt. eigenvalues -- 8.36553 13.43290 14.79087 15.09161 15.47965 Alpha virt. eigenvalues -- 17.33793 17.57852 17.66714 18.07635 19.05369 Beta occ. eigenvalues -- -19.36697 -19.31693 -19.31439 -19.30826 -10.36472 Beta occ. eigenvalues -- -10.35025 -10.30556 -10.29422 -10.27965 -1.28298 Beta occ. eigenvalues -- -1.24145 -1.02780 -0.97373 -0.87542 -0.85091 Beta occ. eigenvalues -- -0.80499 -0.72258 -0.68593 -0.63042 -0.61509 Beta occ. eigenvalues -- -0.59462 -0.57872 -0.56401 -0.54119 -0.51979 Beta occ. eigenvalues -- -0.51307 -0.49633 -0.48699 -0.48242 -0.46027 Beta occ. eigenvalues -- -0.45463 -0.43725 -0.42308 -0.39264 -0.36312 Beta occ. eigenvalues -- -0.35127 Beta virt. eigenvalues -- -0.03461 0.02964 0.03257 0.03743 0.04501 Beta virt. eigenvalues -- 0.05136 0.05638 0.05940 0.06449 0.06931 Beta virt. eigenvalues -- 0.07590 0.08337 0.10182 0.10715 0.10920 Beta virt. eigenvalues -- 0.11301 0.11405 0.12253 0.12383 0.12747 Beta virt. eigenvalues -- 0.13177 0.13370 0.14180 0.14452 0.15018 Beta virt. eigenvalues -- 0.15081 0.15746 0.16074 0.16121 0.17049 Beta virt. eigenvalues -- 0.17412 0.18175 0.19100 0.19592 0.20262 Beta virt. eigenvalues -- 0.20434 0.21123 0.21639 0.22041 0.22771 Beta virt. eigenvalues -- 0.23089 0.23445 0.23944 0.24413 0.25071 Beta virt. eigenvalues -- 0.25653 0.26049 0.26165 0.27316 0.27597 Beta virt. eigenvalues -- 0.28028 0.28317 0.29354 0.29560 0.30250 Beta virt. eigenvalues -- 0.30694 0.31112 0.31523 0.31728 0.32523 Beta virt. eigenvalues -- 0.33191 0.33715 0.34060 0.34273 0.35091 Beta virt. eigenvalues -- 0.35434 0.35928 0.36507 0.36938 0.37430 Beta virt. eigenvalues -- 0.37701 0.38119 0.38661 0.39125 0.39646 Beta virt. eigenvalues -- 0.40017 0.40541 0.40697 0.41514 0.41915 Beta virt. eigenvalues -- 0.42446 0.43125 0.43622 0.44007 0.44379 Beta virt. eigenvalues -- 0.44657 0.44931 0.45588 0.45775 0.46408 Beta virt. eigenvalues -- 0.46855 0.47190 0.47387 0.48346 0.48663 Beta virt. eigenvalues -- 0.49938 0.50444 0.51106 0.51264 0.51624 Beta virt. eigenvalues -- 0.52424 0.52694 0.53938 0.54445 0.54709 Beta virt. eigenvalues -- 0.55293 0.56097 0.56746 0.57629 0.58875 Beta virt. eigenvalues -- 0.59510 0.59573 0.60270 0.60772 0.61212 Beta virt. eigenvalues -- 0.62115 0.62820 0.63072 0.63389 0.64476 Beta virt. eigenvalues -- 0.65073 0.65866 0.66544 0.67225 0.68258 Beta virt. eigenvalues -- 0.69236 0.69795 0.70367 0.71191 0.72604 Beta virt. eigenvalues -- 0.73549 0.74095 0.74775 0.75163 0.75918 Beta virt. eigenvalues -- 0.76312 0.77459 0.78062 0.78237 0.79087 Beta virt. eigenvalues -- 0.79706 0.79986 0.80660 0.81708 0.82383 Beta virt. eigenvalues -- 0.83278 0.83737 0.83892 0.84544 0.85450 Beta virt. eigenvalues -- 0.86152 0.86424 0.87351 0.87911 0.88458 Beta virt. eigenvalues -- 0.88784 0.89347 0.90042 0.90489 0.91021 Beta virt. eigenvalues -- 0.91714 0.92307 0.93086 0.93238 0.93951 Beta virt. eigenvalues -- 0.95242 0.95477 0.96041 0.96319 0.97324 Beta virt. eigenvalues -- 0.98650 0.99057 0.99518 1.00282 1.00325 Beta virt. eigenvalues -- 1.00760 1.01228 1.02360 1.02380 1.03567 Beta virt. eigenvalues -- 1.03972 1.04703 1.05147 1.05826 1.06324 Beta virt. eigenvalues -- 1.07285 1.08342 1.08611 1.09279 1.09827 Beta virt. eigenvalues -- 1.11061 1.11694 1.11893 1.12462 1.13382 Beta virt. eigenvalues -- 1.13741 1.15052 1.15535 1.16589 1.16743 Beta virt. eigenvalues -- 1.16843 1.18258 1.18512 1.19112 1.20185 Beta virt. eigenvalues -- 1.20563 1.21526 1.23264 1.24136 1.24475 Beta virt. eigenvalues -- 1.25328 1.26987 1.27615 1.28452 1.29716 Beta virt. eigenvalues -- 1.30383 1.31218 1.31433 1.31715 1.32363 Beta virt. eigenvalues -- 1.33825 1.35204 1.35927 1.36840 1.37245 Beta virt. eigenvalues -- 1.38314 1.38943 1.40178 1.40901 1.41172 Beta virt. eigenvalues -- 1.42436 1.43006 1.43755 1.43884 1.45774 Beta virt. eigenvalues -- 1.46228 1.46708 1.47868 1.48319 1.49296 Beta virt. eigenvalues -- 1.50375 1.51093 1.51506 1.52863 1.53098 Beta virt. eigenvalues -- 1.54454 1.54855 1.55081 1.55500 1.56766 Beta virt. eigenvalues -- 1.56987 1.57753 1.58612 1.60300 1.60558 Beta virt. eigenvalues -- 1.61215 1.62091 1.62486 1.62863 1.63215 Beta virt. eigenvalues -- 1.64516 1.65427 1.65961 1.66128 1.66935 Beta virt. eigenvalues -- 1.67871 1.68556 1.69220 1.70366 1.71821 Beta virt. eigenvalues -- 1.72643 1.73149 1.73583 1.74748 1.75847 Beta virt. eigenvalues -- 1.76615 1.77550 1.78974 1.79247 1.80218 Beta virt. eigenvalues -- 1.81261 1.81926 1.82742 1.83454 1.84036 Beta virt. eigenvalues -- 1.84609 1.85443 1.86554 1.86839 1.88847 Beta virt. eigenvalues -- 1.89601 1.89987 1.91508 1.92003 1.92939 Beta virt. eigenvalues -- 1.94405 1.94970 1.97777 1.98073 1.98517 Beta virt. eigenvalues -- 2.00131 2.01935 2.02184 2.02863 2.05033 Beta virt. eigenvalues -- 2.06798 2.07069 2.07944 2.08508 2.09156 Beta virt. eigenvalues -- 2.09515 2.10940 2.12606 2.12819 2.13958 Beta virt. eigenvalues -- 2.14940 2.15402 2.17328 2.17636 2.18509 Beta virt. eigenvalues -- 2.19224 2.19984 2.20909 2.22296 2.23610 Beta virt. eigenvalues -- 2.24670 2.25821 2.27025 2.27577 2.28162 Beta virt. eigenvalues -- 2.29483 2.31839 2.32938 2.34077 2.35235 Beta virt. eigenvalues -- 2.35840 2.37037 2.38706 2.40527 2.40935 Beta virt. eigenvalues -- 2.41801 2.42932 2.44141 2.44932 2.46100 Beta virt. eigenvalues -- 2.47631 2.47865 2.49922 2.50108 2.52883 Beta virt. eigenvalues -- 2.54299 2.55948 2.57431 2.58318 2.62054 Beta virt. eigenvalues -- 2.63831 2.65147 2.67760 2.69297 2.70377 Beta virt. eigenvalues -- 2.71518 2.73086 2.74252 2.76065 2.76591 Beta virt. eigenvalues -- 2.79237 2.79643 2.81960 2.85766 2.87065 Beta virt. eigenvalues -- 2.87743 2.90012 2.93172 2.94714 2.96592 Beta virt. eigenvalues -- 2.97086 3.00558 3.01922 3.04163 3.05197 Beta virt. eigenvalues -- 3.09063 3.12558 3.13319 3.15815 3.19434 Beta virt. eigenvalues -- 3.20644 3.22026 3.23089 3.24875 3.26555 Beta virt. eigenvalues -- 3.27671 3.28210 3.29898 3.31138 3.33207 Beta virt. eigenvalues -- 3.34870 3.36864 3.37616 3.39702 3.41174 Beta virt. eigenvalues -- 3.43525 3.43742 3.44937 3.45693 3.48381 Beta virt. eigenvalues -- 3.48884 3.49589 3.51195 3.52109 3.53115 Beta virt. eigenvalues -- 3.54858 3.55718 3.56163 3.58027 3.59386 Beta virt. eigenvalues -- 3.61149 3.61947 3.62317 3.65388 3.66021 Beta virt. eigenvalues -- 3.67430 3.68716 3.69577 3.70937 3.71683 Beta virt. eigenvalues -- 3.73361 3.74460 3.75088 3.76897 3.77772 Beta virt. eigenvalues -- 3.78763 3.80056 3.82168 3.83605 3.85011 Beta virt. eigenvalues -- 3.85760 3.88114 3.89729 3.90817 3.91984 Beta virt. eigenvalues -- 3.92435 3.95083 3.95221 3.96399 3.98837 Beta virt. eigenvalues -- 4.00222 4.01747 4.02336 4.04077 4.04827 Beta virt. eigenvalues -- 4.06333 4.08544 4.08860 4.09511 4.10930 Beta virt. eigenvalues -- 4.12110 4.13361 4.14848 4.15763 4.17485 Beta virt. eigenvalues -- 4.18960 4.20066 4.22447 4.24227 4.25857 Beta virt. eigenvalues -- 4.26288 4.27253 4.29758 4.30717 4.33977 Beta virt. eigenvalues -- 4.34188 4.35523 4.37951 4.40204 4.40993 Beta virt. eigenvalues -- 4.42739 4.43455 4.45549 4.48586 4.49874 Beta virt. eigenvalues -- 4.51025 4.52282 4.52821 4.54447 4.56134 Beta virt. eigenvalues -- 4.56774 4.57268 4.59141 4.60257 4.62966 Beta virt. eigenvalues -- 4.63712 4.65571 4.66108 4.67269 4.69408 Beta virt. eigenvalues -- 4.70538 4.73030 4.73683 4.75281 4.77849 Beta virt. eigenvalues -- 4.79143 4.81649 4.83383 4.86111 4.87198 Beta virt. eigenvalues -- 4.89788 4.91224 4.93266 4.94723 4.96066 Beta virt. eigenvalues -- 4.97209 4.99373 4.99830 5.01714 5.04304 Beta virt. eigenvalues -- 5.05786 5.06814 5.07344 5.08834 5.12005 Beta virt. eigenvalues -- 5.13869 5.14623 5.15803 5.16495 5.17483 Beta virt. eigenvalues -- 5.18956 5.19523 5.23519 5.24664 5.25486 Beta virt. eigenvalues -- 5.26571 5.28424 5.29450 5.30987 5.32416 Beta virt. eigenvalues -- 5.34863 5.36496 5.38560 5.42681 5.42975 Beta virt. eigenvalues -- 5.45382 5.51459 5.52819 5.54636 5.56644 Beta virt. eigenvalues -- 5.58152 5.61359 5.65951 5.67006 5.69519 Beta virt. eigenvalues -- 5.69693 5.77290 5.79308 5.82489 5.87204 Beta virt. eigenvalues -- 5.87321 5.89897 5.91061 5.93265 5.96073 Beta virt. eigenvalues -- 5.97448 6.00674 6.02732 6.05234 6.10036 Beta virt. eigenvalues -- 6.11220 6.13709 6.23121 6.23726 6.24980 Beta virt. eigenvalues -- 6.28376 6.30235 6.32116 6.37560 6.41148 Beta virt. eigenvalues -- 6.43701 6.44440 6.46612 6.47292 6.52003 Beta virt. eigenvalues -- 6.55169 6.57238 6.58909 6.62454 6.63875 Beta virt. eigenvalues -- 6.64943 6.67273 6.68439 6.70596 6.72876 Beta virt. eigenvalues -- 6.76093 6.79716 6.83775 6.85700 6.89695 Beta virt. eigenvalues -- 6.92853 6.93806 6.95469 6.99672 7.02216 Beta virt. eigenvalues -- 7.03041 7.05042 7.08482 7.10224 7.18104 Beta virt. eigenvalues -- 7.20250 7.22161 7.26506 7.27151 7.32421 Beta virt. eigenvalues -- 7.34665 7.41540 7.47316 7.50058 7.62761 Beta virt. eigenvalues -- 7.74487 7.81436 7.81982 7.97762 8.23183 Beta virt. eigenvalues -- 8.33902 8.36555 13.46202 14.79122 15.10488 Beta virt. eigenvalues -- 15.48000 17.33798 17.57842 17.66731 18.07645 Beta virt. eigenvalues -- 19.05374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.433616 0.316076 -0.032401 -0.055350 0.060794 0.006005 2 C 0.316076 6.075790 0.367232 0.480669 -0.187699 -0.140469 3 H -0.032401 0.367232 0.389275 0.004675 -0.009033 0.000598 4 H -0.055350 0.480669 0.004675 0.491797 -0.091227 -0.064378 5 C 0.060794 -0.187699 -0.009033 -0.091227 5.930294 0.284140 6 H 0.006005 -0.140469 0.000598 -0.064378 0.284140 0.783735 7 C -0.011153 0.096634 0.006400 0.019772 -0.064161 -0.071642 8 H 0.005031 0.035967 0.001724 0.006787 -0.167166 -0.068725 9 H 0.008844 -0.063411 -0.026606 -0.011943 -0.029533 0.054636 10 C -0.008126 -0.034344 -0.006017 -0.007468 -0.008038 0.004105 11 H -0.011505 0.014575 0.008298 0.006902 -0.019864 -0.022610 12 C -0.002963 -0.000568 0.004604 -0.002479 0.010259 0.010501 13 H -0.000348 0.000205 0.000355 -0.000353 0.020044 0.001667 14 H -0.000122 0.001324 0.000983 0.000023 0.001468 -0.000715 15 H -0.000173 -0.001885 0.000015 -0.000153 0.001428 0.000733 16 O -0.009830 0.064215 0.011403 0.032193 -0.130491 -0.020077 17 O 0.008385 0.054705 0.001856 -0.043961 -0.119951 0.010115 18 H -0.002118 -0.008350 0.000508 0.000634 0.002247 0.032619 19 O 0.009654 0.001913 -0.002043 -0.000284 -0.027259 -0.021405 20 O 0.001806 -0.001174 0.000125 0.000513 -0.006290 0.003185 7 8 9 10 11 12 1 H -0.011153 0.005031 0.008844 -0.008126 -0.011505 -0.002963 2 C 0.096634 0.035967 -0.063411 -0.034344 0.014575 -0.000568 3 H 0.006400 0.001724 -0.026606 -0.006017 0.008298 0.004604 4 H 0.019772 0.006787 -0.011943 -0.007468 0.006902 -0.002479 5 C -0.064161 -0.167166 -0.029533 -0.008038 -0.019864 0.010259 6 H -0.071642 -0.068725 0.054636 0.004105 -0.022610 0.010501 7 C 5.754773 0.481052 0.303939 -0.103680 -0.022834 0.043894 8 H 0.481052 0.671662 -0.143053 -0.016974 0.040859 -0.068056 9 H 0.303939 -0.143053 0.659286 -0.025786 -0.057877 0.021894 10 C -0.103680 -0.016974 -0.025786 5.773254 0.362061 -0.337322 11 H -0.022834 0.040859 -0.057877 0.362061 0.567038 -0.124070 12 C 0.043894 -0.068056 0.021894 -0.337322 -0.124070 6.267402 13 H -0.020861 -0.034521 0.000774 -0.049893 -0.007711 0.395777 14 H 0.002924 0.003554 -0.017583 0.025827 0.010689 0.378570 15 H -0.002013 -0.005414 0.007555 -0.061521 -0.033210 0.465997 16 O -0.039010 0.012425 -0.005535 0.002839 -0.000327 -0.005657 17 O -0.027441 0.001684 -0.008195 0.005276 0.000943 -0.000004 18 H -0.004637 -0.002741 0.000118 0.000928 0.000322 0.000500 19 O 0.048303 -0.002289 0.001949 -0.056651 -0.051843 0.059680 20 O -0.014235 -0.002051 -0.002129 -0.133088 0.061745 0.026172 13 14 15 16 17 18 1 H -0.000348 -0.000122 -0.000173 -0.009830 0.008385 -0.002118 2 C 0.000205 0.001324 -0.001885 0.064215 0.054705 -0.008350 3 H 0.000355 0.000983 0.000015 0.011403 0.001856 0.000508 4 H -0.000353 0.000023 -0.000153 0.032193 -0.043961 0.000634 5 C 0.020044 0.001468 0.001428 -0.130491 -0.119951 0.002247 6 H 0.001667 -0.000715 0.000733 -0.020077 0.010115 0.032619 7 C -0.020861 0.002924 -0.002013 -0.039010 -0.027441 -0.004637 8 H -0.034521 0.003554 -0.005414 0.012425 0.001684 -0.002741 9 H 0.000774 -0.017583 0.007555 -0.005535 -0.008195 0.000118 10 C -0.049893 0.025827 -0.061521 0.002839 0.005276 0.000928 11 H -0.007711 0.010689 -0.033210 -0.000327 0.000943 0.000322 12 C 0.395777 0.378570 0.465997 -0.005657 -0.000004 0.000500 13 H 0.429442 0.005141 -0.019244 -0.000892 0.000066 0.000119 14 H 0.005141 0.362422 -0.013401 -0.000211 -0.000015 0.000024 15 H -0.019244 -0.013401 0.390966 -0.000153 -0.000013 -0.000007 16 O -0.000892 -0.000211 -0.000153 8.724393 -0.163686 0.018329 17 O 0.000066 -0.000015 -0.000013 -0.163686 8.406178 0.187044 18 H 0.000119 0.000024 -0.000007 0.018329 0.187044 0.610401 19 O 0.021882 -0.003642 0.005194 0.006307 0.000219 0.000055 20 O 0.010603 -0.001702 -0.010170 0.000005 -0.000062 -0.000071 19 20 1 H 0.009654 0.001806 2 C 0.001913 -0.001174 3 H -0.002043 0.000125 4 H -0.000284 0.000513 5 C -0.027259 -0.006290 6 H -0.021405 0.003185 7 C 0.048303 -0.014235 8 H -0.002289 -0.002051 9 H 0.001949 -0.002129 10 C -0.056651 -0.133088 11 H -0.051843 0.061745 12 C 0.059680 0.026172 13 H 0.021882 0.010603 14 H -0.003642 -0.001702 15 H 0.005194 -0.010170 16 O 0.006307 0.000005 17 O 0.000219 -0.000062 18 H 0.000055 -0.000071 19 O 8.539168 -0.305060 20 O -0.305060 8.778344 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.005402 0.003791 -0.002166 -0.001134 -0.000954 -0.003459 2 C 0.003791 0.004753 -0.002727 -0.002321 0.002333 -0.006044 3 H -0.002166 -0.002727 0.001686 0.001208 -0.000323 0.001388 4 H -0.001134 -0.002321 0.001208 -0.000400 0.002306 0.001443 5 C -0.000954 0.002333 -0.000323 0.002306 -0.012627 -0.000922 6 H -0.003459 -0.006044 0.001388 0.001443 -0.000922 0.020373 7 C 0.001022 0.001374 0.000159 -0.000229 0.000342 -0.009751 8 H -0.000267 -0.004319 0.000480 -0.000483 0.013054 0.005044 9 H 0.000434 0.004656 -0.001184 0.000345 -0.006550 -0.002700 10 C -0.002147 -0.004756 0.001639 0.000571 0.003606 0.003880 11 H -0.002739 -0.004395 0.000825 -0.000563 0.009648 0.002887 12 C 0.001225 0.004091 -0.000243 0.000398 -0.010627 -0.002915 13 H -0.000005 0.000307 -0.000023 0.000042 -0.001328 -0.000114 14 H 0.000100 -0.000306 -0.000043 -0.000026 0.000701 -0.000077 15 H -0.000026 0.000528 0.000018 0.000057 -0.001307 -0.000042 16 O 0.000664 0.001555 -0.000468 -0.000380 0.001042 -0.003416 17 O 0.000093 0.000010 -0.000052 -0.000149 0.000439 -0.000293 18 H 0.000035 0.000143 -0.000027 0.000018 -0.000241 -0.000240 19 O 0.002096 0.003821 -0.000543 -0.000666 -0.002617 -0.008748 20 O -0.001660 -0.003212 0.000292 -0.000004 0.003512 0.003614 7 8 9 10 11 12 1 H 0.001022 -0.000267 0.000434 -0.002147 -0.002739 0.001225 2 C 0.001374 -0.004319 0.004656 -0.004756 -0.004395 0.004091 3 H 0.000159 0.000480 -0.001184 0.001639 0.000825 -0.000243 4 H -0.000229 -0.000483 0.000345 0.000571 -0.000563 0.000398 5 C 0.000342 0.013054 -0.006550 0.003606 0.009648 -0.010627 6 H -0.009751 0.005044 -0.002700 0.003880 0.002887 -0.002915 7 C 0.028841 -0.008201 0.002164 -0.017585 -0.003920 -0.000480 8 H -0.008201 -0.019564 0.011370 -0.007721 -0.006229 0.016803 9 H 0.002164 0.011370 -0.011271 0.006779 0.006828 -0.013819 10 C -0.017585 -0.007721 0.006779 -0.060229 -0.006515 0.041265 11 H -0.003920 -0.006229 0.006828 -0.006515 -0.012352 0.018433 12 C -0.000480 0.016803 -0.013819 0.041265 0.018433 -0.011958 13 H 0.003698 0.002093 -0.000728 0.007729 0.002519 -0.012572 14 H -0.000029 -0.000852 0.001282 -0.009790 -0.002071 0.008655 15 H -0.001286 0.001470 -0.001516 0.013293 0.004390 -0.008124 16 O 0.001420 -0.002814 0.001958 -0.001683 -0.000911 0.001014 17 O -0.000318 -0.000318 0.000262 -0.000064 -0.000054 0.000121 18 H 0.000058 0.000116 -0.000038 -0.000011 0.000039 -0.000041 19 O 0.015190 -0.001277 0.002055 0.030097 -0.006784 -0.034632 20 O -0.001583 0.000342 -0.000246 -0.003255 0.003066 0.004721 13 14 15 16 17 18 1 H -0.000005 0.000100 -0.000026 0.000664 0.000093 0.000035 2 C 0.000307 -0.000306 0.000528 0.001555 0.000010 0.000143 3 H -0.000023 -0.000043 0.000018 -0.000468 -0.000052 -0.000027 4 H 0.000042 -0.000026 0.000057 -0.000380 -0.000149 0.000018 5 C -0.001328 0.000701 -0.001307 0.001042 0.000439 -0.000241 6 H -0.000114 -0.000077 -0.000042 -0.003416 -0.000293 -0.000240 7 C 0.003698 -0.000029 -0.001286 0.001420 -0.000318 0.000058 8 H 0.002093 -0.000852 0.001470 -0.002814 -0.000318 0.000116 9 H -0.000728 0.001282 -0.001516 0.001958 0.000262 -0.000038 10 C 0.007729 -0.009790 0.013293 -0.001683 -0.000064 -0.000011 11 H 0.002519 -0.002071 0.004390 -0.000911 -0.000054 0.000039 12 C -0.012572 0.008655 -0.008124 0.001014 0.000121 -0.000041 13 H 0.000125 0.001778 -0.002081 0.000019 0.000014 -0.000008 14 H 0.001778 -0.001598 0.002240 0.000003 0.000006 0.000002 15 H -0.002081 0.002240 -0.006251 0.000053 0.000001 -0.000005 16 O 0.000019 0.000003 0.000053 0.001658 0.000087 0.000068 17 O 0.000014 0.000006 0.000001 0.000087 0.000150 0.000042 18 H -0.000008 0.000002 -0.000005 0.000068 0.000042 0.000008 19 O 0.001828 0.001484 -0.008159 0.000563 0.000020 0.000049 20 O -0.002680 0.000047 0.003065 -0.000330 -0.000021 0.000003 19 20 1 H 0.002096 -0.001660 2 C 0.003821 -0.003212 3 H -0.000543 0.000292 4 H -0.000666 -0.000004 5 C -0.002617 0.003512 6 H -0.008748 0.003614 7 C 0.015190 -0.001583 8 H -0.001277 0.000342 9 H 0.002055 -0.000246 10 C 0.030097 -0.003255 11 H -0.006784 0.003066 12 C -0.034632 0.004721 13 H 0.001828 -0.002680 14 H 0.001484 0.000047 15 H -0.008159 0.003065 16 O 0.000563 -0.000330 17 O 0.000020 -0.000021 18 H 0.000049 0.000003 19 O 0.453091 -0.161482 20 O -0.161482 0.864811 Mulliken charges and spin densities: 1 2 1 H 0.283879 0.000306 2 C -1.071405 -0.000718 3 H 0.278052 -0.000105 4 H 0.233631 0.000032 5 C 0.550039 -0.000511 6 H 0.217983 -0.000092 7 C -0.376023 0.010887 8 H 0.250243 -0.001272 9 H 0.332656 0.000081 10 C 0.674618 -0.004897 11 H 0.278418 0.002102 12 C -1.144130 0.001317 13 H 0.247748 0.000615 14 H 0.244444 0.001506 15 H 0.275470 -0.003681 16 O -0.496240 0.000100 17 O -0.313142 -0.000024 18 H 0.164076 -0.000031 19 O -0.223847 0.285384 20 O -0.406468 0.709001 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.275844 -0.000485 5 C 0.768022 -0.000603 7 C 0.206876 0.009696 10 C 0.953036 -0.002796 12 C -0.376469 -0.000243 16 O -0.496240 0.000100 17 O -0.149066 -0.000055 19 O -0.223847 0.285384 20 O -0.406468 0.709001 APT charges: 1 1 H 0.006615 2 C -0.037432 3 H -0.003251 4 H 0.020258 5 C 0.473311 6 H -0.049810 7 C -0.001057 8 H -0.004470 9 H 0.004863 10 C 0.436853 11 H -0.024928 12 C -0.016735 13 H 0.004294 14 H 0.014427 15 H 0.009161 16 O -0.323738 17 O -0.318679 18 H 0.242848 19 O -0.335126 20 O -0.097401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013811 5 C 0.423501 7 C -0.000665 10 C 0.411926 12 C 0.011146 16 O -0.323738 17 O -0.075832 19 O -0.335126 20 O -0.097401 Electronic spatial extent (au): = 1626.9732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0029 Y= 1.5250 Z= 0.0680 Tot= 1.5265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4405 YY= -56.7153 ZZ= -50.8921 XY= -8.1417 XZ= -6.5109 YZ= -0.4244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0912 YY= -0.3660 ZZ= 5.4572 XY= -8.1417 XZ= -6.5109 YZ= -0.4244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7158 YYY= -1.4316 ZZZ= -12.7271 XYY= 4.6585 XXY= 5.4350 XXZ= -16.9406 XZZ= 14.8866 YZZ= -0.3714 YYZ= 0.5285 XYZ= 4.0297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1462.6315 YYYY= -351.4508 ZZZZ= -207.1182 XXXY= -32.1555 XXXZ= -80.7141 YYYX= 5.3583 YYYZ= 2.8323 ZZZX= -26.9369 ZZZY= 5.4689 XXYY= -316.7870 XXZZ= -232.1432 YYZZ= -91.4259 XXYZ= 0.4940 YYXZ= -4.7315 ZZXY= -0.2361 N-N= 4.907054914205D+02 E-N=-2.148255454988D+03 KE= 4.950149149144D+02 Exact polarizability: 97.921 0.233 81.243 -2.638 0.187 72.956 Approx polarizability: 92.136 2.651 88.319 -3.317 0.734 82.010 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02480 0.00885 0.00827 2 C(13) 0.00024 0.27229 0.09716 0.09083 3 H(1) -0.00001 -0.04100 -0.01463 -0.01368 4 H(1) 0.00001 0.04356 0.01554 0.01453 5 C(13) 0.00020 0.22462 0.08015 0.07493 6 H(1) 0.00019 0.84053 0.29992 0.28037 7 C(13) 0.00039 0.43386 0.15481 0.14472 8 H(1) -0.00012 -0.55024 -0.19634 -0.18354 9 H(1) -0.00037 -1.66966 -0.59578 -0.55694 10 C(13) -0.01026 -11.52867 -4.11372 -3.84555 11 H(1) 0.00270 12.08126 4.31089 4.02987 12 C(13) 0.00584 6.56152 2.34131 2.18869 13 H(1) -0.00018 -0.82664 -0.29496 -0.27574 14 H(1) -0.00006 -0.28124 -0.10035 -0.09381 15 H(1) -0.00028 -1.25102 -0.44640 -0.41730 16 O(17) -0.00009 0.05605 0.02000 0.01869 17 O(17) 0.00010 -0.06329 -0.02258 -0.02111 18 H(1) 0.00000 0.00113 0.00040 0.00038 19 O(17) 0.04013 -24.32893 -8.68117 -8.11526 20 O(17) 0.03951 -23.94949 -8.54577 -7.98869 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002954 -0.003489 0.000536 2 Atom 0.002910 -0.002251 -0.000659 3 Atom 0.001142 -0.001242 0.000100 4 Atom 0.001986 -0.001300 -0.000687 5 Atom 0.005209 -0.002584 -0.002625 6 Atom 0.009292 -0.004538 -0.004754 7 Atom 0.001666 0.003130 -0.004795 8 Atom 0.001003 0.003005 -0.004007 9 Atom 0.000147 0.001492 -0.001639 10 Atom -0.004264 0.007756 -0.003491 11 Atom -0.005688 -0.002857 0.008544 12 Atom 0.006925 0.007112 -0.014038 13 Atom -0.004747 0.008772 -0.004025 14 Atom -0.002740 0.004003 -0.001263 15 Atom -0.002707 0.008529 -0.005822 16 Atom 0.002361 -0.000528 -0.001833 17 Atom 0.001544 -0.000691 -0.000853 18 Atom 0.001362 -0.000681 -0.000681 19 Atom 0.264002 0.050653 -0.314655 20 Atom 0.536372 0.085974 -0.622346 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000527 0.005094 -0.000701 2 Atom 0.000527 0.002923 0.000233 3 Atom 0.000887 0.002034 0.000655 4 Atom -0.000139 0.001432 -0.000103 5 Atom 0.003151 0.001870 0.001221 6 Atom 0.000910 -0.001087 0.000039 7 Atom 0.008368 0.001180 0.001123 8 Atom 0.005928 -0.000969 -0.001348 9 Atom 0.003183 0.001458 0.001677 10 Atom 0.006622 0.002618 0.012788 11 Atom 0.005824 0.007128 0.011803 12 Atom -0.015714 -0.005310 0.007608 13 Atom -0.002416 0.000468 -0.001868 14 Atom -0.000079 0.000216 0.004302 15 Atom -0.006050 -0.003707 0.006334 16 Atom 0.002346 0.001011 0.000757 17 Atom 0.000319 -0.000038 0.000011 18 Atom 0.000342 -0.000379 -0.000061 19 Atom -0.975357 0.757358 -0.616170 20 Atom -1.827945 1.339426 -1.170669 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -2.001 -0.714 -0.667 -0.3576 0.7557 0.5487 1 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.5121 0.6500 -0.5614 Bcc 0.0070 3.761 1.342 1.254 0.7809 -0.0803 0.6194 Baa -0.0024 -0.316 -0.113 -0.105 -0.3964 0.7063 0.5866 2 C(13) Bbb -0.0022 -0.301 -0.107 -0.100 0.2951 0.7030 -0.6471 Bcc 0.0046 0.617 0.220 0.206 0.8694 0.0834 0.4871 Baa -0.0015 -0.821 -0.293 -0.274 -0.4229 0.8903 0.1688 3 H(1) Bbb -0.0015 -0.783 -0.279 -0.261 -0.4849 -0.3797 0.7878 Bcc 0.0030 1.604 0.572 0.535 0.7655 0.2513 0.5923 Baa -0.0013 -0.719 -0.256 -0.240 -0.2582 0.6972 0.6688 4 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 0.3068 0.7156 -0.6276 Bcc 0.0026 1.396 0.498 0.466 0.9161 -0.0432 0.3986 Baa -0.0040 -0.537 -0.192 -0.179 -0.1897 0.8481 -0.4947 5 C(13) Bbb -0.0028 -0.379 -0.135 -0.126 -0.3564 0.4100 0.8396 Bcc 0.0068 0.916 0.327 0.305 0.9149 0.3356 0.2244 Baa -0.0049 -2.603 -0.929 -0.868 0.0943 -0.3588 0.9286 6 H(1) Bbb -0.0046 -2.430 -0.867 -0.811 -0.0327 0.9312 0.3631 Bcc 0.0094 5.034 1.796 1.679 0.9950 0.0646 -0.0761 Baa -0.0060 -0.807 -0.288 -0.269 0.7400 -0.6645 -0.1038 7 C(13) Bbb -0.0050 -0.664 -0.237 -0.222 0.0079 -0.1457 0.9893 Bcc 0.0110 1.471 0.525 0.491 0.6725 0.7329 0.1026 Baa -0.0043 -2.289 -0.817 -0.764 -0.2404 0.3618 0.9007 8 H(1) Bbb -0.0039 -2.107 -0.752 -0.703 0.7310 -0.5431 0.4132 Bcc 0.0082 4.396 1.569 1.466 0.6387 0.7577 -0.1339 Baa -0.0025 -1.330 -0.474 -0.443 0.7335 -0.3377 -0.5899 9 H(1) Bbb -0.0023 -1.250 -0.446 -0.417 0.3225 -0.5910 0.7394 Bcc 0.0048 2.580 0.921 0.861 0.5983 0.7326 0.3246 Baa -0.0122 -1.633 -0.583 -0.545 0.2245 -0.5781 0.7844 10 C(13) Bbb -0.0061 -0.819 -0.292 -0.273 0.9283 -0.1181 -0.3527 Bcc 0.0183 2.451 0.875 0.818 0.2965 0.8073 0.5102 Baa -0.0109 -5.810 -2.073 -1.938 -0.4734 0.8191 -0.3238 11 H(1) Bbb -0.0084 -4.486 -1.601 -1.496 0.8109 0.2618 -0.5233 Bcc 0.0193 10.296 3.674 3.434 0.3439 0.5104 0.7882 Baa -0.0165 -2.213 -0.790 -0.738 0.0181 -0.2958 0.9551 12 C(13) Bbb -0.0084 -1.126 -0.402 -0.376 0.7344 0.6522 0.1881 Bcc 0.0249 3.339 1.191 1.114 -0.6785 0.6980 0.2290 Baa -0.0052 -2.768 -0.988 -0.923 0.9768 0.1484 -0.1546 13 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 0.1299 0.1640 0.9779 Bcc 0.0095 5.050 1.802 1.684 -0.1704 0.9752 -0.1409 Baa -0.0037 -1.988 -0.709 -0.663 -0.2247 -0.4757 0.8504 14 H(1) Bbb -0.0027 -1.434 -0.512 -0.478 0.9744 -0.1133 0.1941 Bcc 0.0064 3.422 1.221 1.142 0.0040 0.8723 0.4890 Baa -0.0087 -4.650 -1.659 -1.551 0.3488 -0.2129 0.9127 15 H(1) Bbb -0.0052 -2.750 -0.981 -0.917 0.8526 0.4764 -0.2147 Bcc 0.0139 7.400 2.640 2.468 -0.3891 0.8531 0.3476 Baa -0.0022 0.158 0.056 0.053 0.0450 -0.4676 0.8828 16 O(17) Bbb -0.0018 0.127 0.045 0.042 -0.5246 0.7409 0.4193 Bcc 0.0039 -0.285 -0.102 -0.095 0.8501 0.4820 0.2120 Baa -0.0009 0.062 0.022 0.021 0.0328 -0.1284 0.9912 17 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.1355 0.9820 0.1317 Bcc 0.0016 -0.115 -0.041 -0.038 0.9902 0.1387 -0.0149 Baa -0.0007 -0.399 -0.143 -0.133 0.1766 0.0005 0.9843 18 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 -0.1558 0.9874 0.0275 Bcc 0.0015 0.792 0.283 0.264 0.9719 0.1582 -0.1745 Baa -0.8571 62.020 22.130 20.688 0.7264 0.4022 -0.5573 19 O(17) Bbb -0.7711 55.798 19.910 18.612 0.1485 0.7000 0.6986 Bcc 1.6282 -117.818 -42.040 -39.300 0.6711 -0.5902 0.4488 Baa -1.5327 110.903 39.573 36.993 0.7174 0.6685 -0.1960 20 O(17) Bbb -1.4887 107.723 38.438 35.932 -0.1768 0.4468 0.8770 Bcc 3.0214 -218.626 -78.011 -72.926 0.6738 -0.5946 0.4387 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7869 -0.0011 -0.0002 0.0003 3.4176 12.0640 Low frequencies --- 37.5291 70.5377 90.6883 Diagonal vibrational polarizability: 46.8186890 62.4437753 55.2969500 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 -- 37.4535 70.5362 90.6874 Red. masses -- 3.6365 7.4168 4.7008 Frc consts -- 0.0030 0.0217 0.0228 IR Inten -- 3.7529 4.4199 1.0380 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.26 0.40 0.16 -0.06 -0.04 0.02 -0.02 0.05 2 6 0.13 0.21 0.20 0.09 0.02 -0.02 0.06 -0.07 0.03 3 1 0.24 0.34 0.08 -0.03 0.06 -0.06 0.16 -0.12 0.07 4 1 0.12 0.19 0.20 0.16 0.13 0.05 0.02 -0.13 -0.06 5 6 0.01 0.00 0.11 0.09 -0.06 -0.06 0.01 0.02 0.08 6 1 -0.06 -0.12 0.24 0.19 -0.11 -0.04 -0.02 0.07 0.04 7 6 -0.01 -0.03 0.07 0.02 -0.14 -0.15 0.01 0.03 0.17 8 1 0.01 -0.05 0.06 -0.05 -0.27 -0.21 0.05 0.12 0.21 9 1 -0.05 -0.01 0.06 0.03 -0.04 -0.27 -0.02 -0.04 0.25 10 6 -0.01 -0.06 0.02 0.04 -0.11 0.00 -0.01 0.00 0.06 11 1 -0.02 -0.15 -0.03 0.12 -0.06 0.03 -0.11 0.12 0.12 12 6 -0.01 -0.05 0.10 0.08 -0.07 0.07 -0.03 -0.04 -0.23 13 1 0.01 0.05 0.15 0.02 -0.08 0.07 0.08 -0.20 -0.31 14 1 -0.03 -0.13 0.19 0.17 -0.07 0.06 -0.14 0.09 -0.34 15 1 -0.01 -0.07 0.03 0.07 -0.03 0.15 -0.04 -0.04 -0.27 16 8 -0.03 -0.05 -0.11 0.02 0.05 -0.04 0.00 0.03 0.09 17 8 -0.04 -0.07 -0.07 0.17 0.18 0.16 -0.06 0.01 -0.21 18 1 -0.13 -0.23 -0.08 0.27 0.11 0.17 -0.19 0.16 -0.22 19 8 0.00 0.04 -0.09 -0.07 -0.15 0.07 0.18 -0.13 0.15 20 8 -0.03 0.02 -0.19 -0.42 0.22 -0.05 -0.13 0.13 -0.08 4 5 6 A A A Frequencies -- 148.8190 151.9681 227.3972 Red. masses -- 2.9804 4.1799 1.1977 Frc consts -- 0.0389 0.0569 0.0365 IR Inten -- 4.2696 0.2063 41.3938 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.17 -0.11 -0.09 0.00 -0.21 -0.19 0.34 0.19 2 6 -0.12 0.05 0.09 -0.14 0.08 -0.09 0.02 0.02 -0.01 3 1 -0.49 0.05 0.11 -0.30 0.05 -0.06 0.46 0.06 -0.07 4 1 0.03 0.29 0.30 -0.09 0.16 0.00 -0.19 -0.32 -0.16 5 6 0.04 0.02 0.05 -0.03 0.11 -0.09 0.01 0.02 -0.01 6 1 0.18 0.00 0.05 -0.07 0.12 -0.09 0.03 0.03 -0.02 7 6 0.02 -0.03 -0.13 -0.01 0.14 -0.08 0.00 0.01 -0.02 8 1 0.00 -0.18 -0.20 -0.10 0.10 -0.09 0.00 0.01 -0.03 9 1 -0.02 0.09 -0.25 0.02 0.16 -0.11 -0.03 0.02 -0.03 10 6 0.04 -0.02 -0.04 0.07 0.03 0.05 0.00 0.00 -0.02 11 1 0.10 -0.03 -0.05 0.21 0.06 0.07 0.01 -0.01 -0.03 12 6 0.03 -0.02 0.06 -0.11 -0.17 0.12 -0.03 -0.03 0.01 13 1 -0.02 0.04 0.09 -0.30 -0.19 0.11 -0.07 -0.02 0.02 14 1 0.07 -0.06 0.10 -0.16 -0.12 0.09 -0.03 -0.03 0.01 15 1 0.04 -0.03 0.09 0.00 -0.33 0.24 -0.01 -0.06 0.04 16 8 0.08 0.03 0.20 0.05 -0.01 -0.05 0.04 0.01 0.04 17 8 -0.03 -0.03 -0.19 -0.04 -0.16 0.09 -0.01 -0.06 0.00 18 1 -0.09 0.32 -0.19 0.04 -0.23 0.09 0.37 0.51 0.04 19 8 -0.04 -0.01 -0.04 0.20 -0.05 0.10 -0.03 -0.01 -0.02 20 8 -0.02 0.00 0.01 0.01 0.10 -0.08 -0.02 0.00 0.02 7 8 9 A A A Frequencies -- 235.3173 252.6557 264.4620 Red. masses -- 1.0394 1.2067 3.0878 Frc consts -- 0.0339 0.0454 0.1272 IR Inten -- 0.0226 68.1731 0.4970 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 -0.01 0.19 -0.23 -0.10 0.36 -0.28 -0.19 2 6 -0.01 0.00 -0.01 0.02 0.01 0.00 0.16 0.01 -0.06 3 1 0.00 0.00 -0.01 -0.28 0.01 0.02 -0.13 -0.07 0.04 4 1 -0.01 0.00 -0.01 0.19 0.27 0.10 0.35 0.31 -0.07 5 6 0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.06 0.11 0.00 6 1 0.00 0.01 -0.01 -0.03 -0.03 0.01 0.04 0.16 -0.04 7 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.06 0.09 8 1 -0.01 -0.01 -0.01 -0.02 0.01 0.04 0.05 0.24 0.16 9 1 -0.01 0.01 -0.02 0.02 -0.03 0.05 -0.12 -0.04 0.24 10 6 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.04 -0.02 -0.06 11 1 -0.01 0.01 0.00 -0.03 0.00 0.03 -0.05 -0.07 -0.08 12 6 0.00 0.01 -0.01 0.02 0.03 -0.01 -0.10 -0.08 -0.06 13 1 0.35 0.42 0.20 0.06 0.01 -0.02 -0.12 -0.09 -0.07 14 1 -0.31 -0.32 0.38 0.02 0.04 -0.02 -0.18 -0.06 -0.06 15 1 -0.04 -0.10 -0.55 0.00 0.06 -0.03 -0.06 -0.16 -0.08 16 8 0.00 0.00 -0.01 -0.04 -0.02 -0.05 0.13 0.05 0.03 17 8 0.00 -0.01 0.00 -0.04 -0.04 0.02 0.01 -0.13 0.03 18 1 0.01 0.00 0.00 0.51 0.62 0.08 -0.03 -0.20 0.03 19 8 0.01 -0.02 0.02 0.02 0.01 0.02 -0.14 0.02 -0.08 20 8 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.07 0.00 0.09 10 11 12 A A A Frequencies -- 313.7789 340.2594 364.2916 Red. masses -- 3.5259 2.4106 6.5178 Frc consts -- 0.2045 0.1644 0.5096 IR Inten -- 0.4194 0.7256 5.9158 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.13 -0.08 0.32 -0.18 0.08 -0.13 0.11 -0.09 2 6 0.00 0.08 -0.09 0.20 -0.06 -0.03 -0.07 0.05 -0.02 3 1 0.05 0.07 -0.08 0.26 -0.10 0.01 -0.15 0.10 -0.06 4 1 -0.04 0.03 -0.12 0.28 0.06 -0.24 -0.10 0.01 0.15 5 6 0.00 0.13 -0.05 -0.02 -0.01 0.02 0.08 -0.01 -0.05 6 1 0.04 0.17 -0.09 0.05 -0.02 0.01 0.09 0.00 -0.05 7 6 -0.05 0.01 0.03 -0.04 -0.03 -0.15 -0.06 -0.03 0.03 8 1 -0.14 0.09 0.07 -0.10 -0.36 -0.30 -0.21 -0.10 0.00 9 1 -0.13 -0.02 0.09 0.02 0.20 -0.43 0.03 0.03 -0.07 10 6 -0.01 -0.10 0.03 -0.04 0.07 0.03 -0.18 0.08 0.19 11 1 -0.05 -0.07 0.04 0.01 0.13 0.06 -0.25 0.18 0.24 12 6 0.21 0.13 0.03 -0.07 0.06 0.01 -0.19 0.14 0.00 13 1 0.35 0.14 0.03 -0.07 0.06 0.01 -0.07 0.06 -0.04 14 1 0.48 0.10 0.01 -0.10 0.06 0.01 -0.30 0.19 -0.03 15 1 0.06 0.45 0.06 -0.06 0.03 0.00 -0.21 0.14 -0.09 16 8 0.04 0.11 0.03 -0.03 0.02 0.09 0.21 -0.06 -0.02 17 8 -0.12 -0.09 0.05 -0.09 -0.04 0.04 0.29 -0.01 -0.07 18 1 -0.14 -0.18 0.04 -0.15 -0.06 0.03 0.20 -0.04 -0.08 19 8 -0.01 -0.13 0.04 0.03 0.03 0.06 -0.09 0.04 0.18 20 8 -0.05 -0.14 -0.08 0.03 -0.02 -0.06 -0.03 -0.19 -0.19 13 14 15 A A A Frequencies -- 452.3036 475.8341 564.4682 Red. masses -- 2.9945 2.4373 3.2769 Frc consts -- 0.3609 0.3251 0.6152 IR Inten -- 3.1230 4.4071 1.3035 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.12 -0.03 -0.15 -0.10 -0.26 0.20 -0.17 0.19 2 6 -0.03 0.05 -0.04 -0.03 -0.13 0.10 0.01 0.01 -0.01 3 1 -0.03 0.10 -0.10 -0.04 -0.44 0.39 0.17 -0.05 0.03 4 1 -0.08 -0.02 0.05 -0.13 -0.30 -0.01 0.12 0.17 -0.35 5 6 0.03 0.00 -0.06 0.07 0.13 0.17 -0.19 0.06 0.05 6 1 0.10 0.00 -0.07 0.00 0.07 0.23 -0.43 0.09 0.06 7 6 0.00 -0.09 0.01 0.00 0.05 -0.03 -0.04 0.23 -0.04 8 1 -0.23 -0.25 -0.06 -0.01 -0.24 -0.16 -0.10 0.10 -0.09 9 1 0.10 0.03 -0.16 -0.13 0.28 -0.25 -0.11 0.30 -0.11 10 6 0.07 -0.09 0.21 0.02 0.00 0.02 0.08 -0.01 0.05 11 1 0.04 -0.16 0.17 0.03 0.00 0.02 0.22 -0.03 0.04 12 6 0.09 -0.14 -0.09 0.02 -0.01 -0.01 0.12 -0.07 -0.02 13 1 0.36 -0.38 -0.21 0.04 -0.04 -0.02 0.26 -0.15 -0.06 14 1 -0.20 0.04 -0.22 0.00 0.01 -0.02 0.06 -0.01 -0.07 15 1 0.07 -0.19 -0.32 0.02 -0.01 -0.02 0.08 -0.03 -0.11 16 8 0.00 0.05 0.01 0.02 0.07 -0.16 -0.04 -0.16 0.06 17 8 -0.06 -0.02 0.02 -0.01 -0.02 0.00 0.13 0.04 -0.03 18 1 -0.06 -0.05 0.02 0.16 0.01 0.02 0.03 0.08 -0.04 19 8 -0.09 0.18 0.02 -0.04 0.00 0.00 -0.06 0.00 0.00 20 8 0.04 0.04 -0.01 -0.02 -0.03 -0.02 -0.04 -0.06 -0.03 16 17 18 A A A Frequencies -- 579.3730 807.7164 863.7477 Red. masses -- 3.4968 2.5656 2.3453 Frc consts -- 0.6916 0.9862 1.0309 IR Inten -- 16.5396 4.6741 0.9416 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 0.02 -0.06 0.10 -0.14 0.06 -0.11 0.48 2 6 0.00 -0.01 0.02 0.01 0.04 -0.08 0.00 -0.14 0.15 3 1 -0.03 0.05 -0.03 -0.08 0.10 -0.13 0.03 0.11 -0.07 4 1 -0.01 -0.03 0.12 -0.02 0.01 0.06 0.07 -0.04 0.32 5 6 0.06 -0.05 -0.03 0.03 -0.01 0.02 -0.01 -0.06 -0.12 6 1 0.06 -0.05 -0.03 -0.14 0.07 -0.03 0.12 0.02 -0.21 7 6 0.23 0.08 -0.03 0.11 0.03 0.13 -0.05 0.12 -0.07 8 1 0.41 0.29 0.07 -0.08 -0.48 -0.10 -0.18 0.30 0.01 9 1 0.31 -0.11 0.17 0.30 0.40 -0.35 0.10 -0.03 0.05 10 6 0.15 0.16 -0.01 0.04 0.05 0.13 0.01 0.00 0.09 11 1 0.27 0.27 0.05 -0.17 -0.18 -0.01 0.18 -0.15 0.01 12 6 0.01 -0.01 0.00 -0.06 0.07 0.03 -0.04 0.03 0.04 13 1 -0.14 -0.03 -0.01 0.00 -0.05 -0.03 0.26 -0.16 -0.06 14 1 -0.26 0.02 0.02 -0.21 0.20 -0.06 -0.11 0.20 -0.11 15 1 0.16 -0.33 -0.02 -0.06 0.03 -0.03 -0.16 0.20 -0.15 16 8 -0.06 0.02 0.00 -0.02 -0.04 0.02 0.04 0.08 -0.03 17 8 -0.11 0.02 0.02 -0.02 0.02 0.00 -0.01 -0.01 0.00 18 1 -0.07 0.01 0.03 -0.02 0.02 0.00 0.03 -0.05 0.00 19 8 -0.13 -0.01 0.08 0.02 -0.13 -0.17 0.01 -0.05 -0.08 20 8 -0.09 -0.16 -0.09 -0.03 0.00 0.04 0.00 0.01 0.02 19 20 21 A A A Frequencies -- 913.9154 915.9019 971.1604 Red. masses -- 1.7409 1.9576 1.8649 Frc consts -- 0.8567 0.9676 1.0363 IR Inten -- 1.8938 9.3191 5.4129 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.14 0.02 0.07 -0.10 0.39 0.12 -0.17 0.28 2 6 0.06 -0.06 0.00 -0.05 -0.06 0.02 -0.09 0.00 -0.01 3 1 -0.16 0.20 -0.23 0.03 0.16 -0.19 0.14 0.02 -0.04 4 1 0.02 -0.11 0.50 0.07 0.12 0.03 0.04 0.20 -0.34 5 6 0.08 -0.02 -0.04 -0.12 -0.02 -0.01 -0.08 -0.01 0.03 6 1 -0.11 0.14 -0.18 -0.12 0.14 -0.16 -0.06 0.02 0.00 7 6 0.02 0.12 0.05 -0.03 -0.06 0.10 0.17 0.00 0.01 8 1 -0.02 -0.16 -0.08 -0.10 -0.29 -0.01 0.32 -0.15 -0.06 9 1 -0.04 0.33 -0.18 0.01 0.12 -0.12 0.34 0.04 -0.08 10 6 -0.06 -0.04 -0.06 0.02 0.09 -0.02 -0.03 -0.08 -0.01 11 1 -0.15 0.04 -0.01 -0.22 0.17 0.01 0.00 -0.11 -0.02 12 6 0.01 -0.08 -0.05 0.10 -0.01 -0.04 -0.09 -0.04 -0.01 13 1 -0.01 0.14 0.07 -0.30 0.12 0.04 0.16 0.07 0.04 14 1 0.36 -0.26 0.07 -0.01 -0.15 0.12 0.28 -0.10 -0.02 15 1 -0.07 0.14 0.10 0.31 -0.37 0.16 -0.30 0.39 -0.01 16 8 -0.01 -0.05 0.01 0.04 0.12 -0.03 0.04 0.07 -0.03 17 8 -0.04 0.03 0.01 0.05 -0.05 -0.01 0.00 -0.01 0.00 18 1 -0.02 0.01 0.01 0.06 -0.05 -0.01 0.05 -0.03 0.00 19 8 -0.01 0.05 0.06 -0.01 -0.01 -0.01 -0.01 0.03 0.04 20 8 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1014.3103 1027.0665 1077.9527 Red. masses -- 3.4018 1.7861 2.7215 Frc consts -- 2.0621 1.1101 1.8632 IR Inten -- 7.4807 4.3113 6.1500 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.19 0.16 -0.01 0.01 -0.25 -0.10 0.15 -0.17 2 6 -0.06 0.01 0.07 0.02 0.05 0.03 0.04 0.01 -0.08 3 1 0.18 -0.17 0.22 0.02 -0.20 0.26 -0.15 0.12 -0.18 4 1 0.01 0.11 -0.33 -0.05 -0.08 -0.14 -0.02 -0.07 0.15 5 6 0.02 0.03 -0.07 0.01 -0.05 -0.04 -0.10 -0.10 0.12 6 1 0.12 -0.10 0.04 0.23 -0.24 0.11 -0.04 -0.11 0.12 7 6 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.09 -0.02 0.01 8 1 -0.36 0.09 0.05 -0.19 0.15 0.03 0.39 -0.06 -0.02 9 1 0.19 -0.04 -0.02 0.45 -0.06 -0.02 -0.05 -0.04 0.03 10 6 -0.03 0.03 0.06 -0.07 0.10 0.08 -0.09 0.19 -0.02 11 1 -0.34 0.04 0.06 -0.24 0.12 0.09 0.22 0.20 -0.01 12 6 0.04 -0.01 -0.05 0.03 -0.10 -0.05 0.04 -0.12 0.08 13 1 -0.22 0.16 0.04 0.03 0.12 0.07 0.49 -0.29 -0.02 14 1 0.10 -0.18 0.11 0.36 -0.28 0.08 0.16 0.03 -0.11 15 1 0.14 -0.14 0.14 -0.03 0.09 0.13 -0.10 0.13 -0.12 16 8 0.22 -0.16 -0.04 -0.07 0.05 0.02 0.14 0.01 -0.03 17 8 -0.19 0.16 0.02 0.06 -0.05 -0.01 -0.06 0.04 0.00 18 1 0.09 0.00 0.05 -0.05 0.00 -0.02 0.10 -0.04 0.02 19 8 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.00 -0.03 -0.03 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1144.3732 1146.4956 1176.0007 Red. masses -- 2.0458 1.9352 2.5064 Frc consts -- 1.5785 1.4987 2.0423 IR Inten -- 36.2236 5.7276 14.5728 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.14 0.39 -0.07 0.11 -0.11 -0.01 0.02 0.10 2 6 -0.11 -0.05 -0.07 0.05 -0.01 -0.01 0.03 -0.03 0.07 3 1 0.17 0.24 -0.35 -0.11 0.02 -0.02 -0.01 -0.07 0.12 4 1 0.12 0.30 -0.18 -0.03 -0.11 0.20 0.02 -0.03 0.18 5 6 0.18 0.05 0.10 -0.08 0.01 0.02 -0.01 0.23 -0.08 6 1 0.38 0.06 0.05 -0.23 0.06 0.00 -0.40 0.51 -0.29 7 6 -0.04 -0.02 -0.01 -0.04 -0.06 -0.02 0.07 -0.15 -0.06 8 1 -0.02 0.08 0.03 -0.05 0.01 0.03 0.30 0.00 0.01 9 1 -0.29 -0.01 0.06 -0.13 -0.14 0.10 0.10 -0.24 0.04 10 6 0.01 0.08 0.06 0.17 -0.01 0.11 -0.09 0.10 0.04 11 1 0.10 0.19 0.12 0.42 0.19 0.22 -0.18 0.15 0.06 12 6 -0.01 -0.04 -0.02 -0.10 0.01 -0.11 0.01 -0.06 0.03 13 1 0.07 0.07 0.04 -0.20 0.40 0.09 0.21 -0.12 0.00 14 1 0.17 -0.11 0.01 0.26 -0.23 0.07 0.10 -0.02 -0.03 15 1 -0.07 0.11 0.06 -0.16 0.26 0.18 -0.04 0.03 -0.02 16 8 -0.07 -0.04 -0.02 0.04 0.00 0.00 -0.05 -0.07 0.01 17 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 18 1 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.06 0.05 -0.01 19 8 -0.01 -0.02 -0.04 -0.03 -0.01 -0.04 -0.01 -0.03 -0.02 20 8 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1189.9318 1272.4157 1287.6915 Red. masses -- 2.1608 3.2849 2.1144 Frc consts -- 1.8026 3.1335 2.0657 IR Inten -- 13.2476 5.1212 11.8825 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.14 -0.02 -0.09 0.12 0.08 0.07 -0.10 -0.06 2 6 -0.03 0.06 0.07 0.03 -0.06 -0.04 -0.02 0.04 0.03 3 1 0.13 -0.21 0.30 -0.09 0.11 -0.17 0.08 -0.08 0.14 4 1 -0.06 0.00 -0.20 0.07 0.03 0.17 -0.05 -0.02 -0.12 5 6 0.06 -0.01 -0.14 -0.04 0.11 0.07 0.04 -0.08 -0.06 6 1 0.04 0.01 -0.17 0.18 0.04 0.12 -0.16 0.03 -0.14 7 6 -0.06 -0.05 0.15 -0.03 -0.05 -0.01 0.02 0.02 -0.02 8 1 -0.24 -0.31 0.03 -0.45 0.07 0.06 0.55 -0.06 -0.07 9 1 -0.17 0.19 -0.10 0.63 -0.22 -0.02 -0.58 0.11 0.05 10 6 0.09 0.10 -0.12 0.03 0.02 -0.06 -0.07 -0.03 0.10 11 1 0.45 0.12 -0.11 0.05 -0.06 -0.11 0.00 0.23 0.24 12 6 -0.05 -0.05 0.03 -0.02 -0.01 0.01 0.02 0.01 -0.02 13 1 0.24 -0.05 0.02 0.05 -0.02 0.00 -0.06 0.00 -0.02 14 1 0.14 0.06 -0.11 0.08 0.01 -0.03 -0.04 -0.08 0.08 15 1 -0.18 0.20 -0.09 -0.04 0.01 -0.07 0.07 -0.05 0.08 16 8 -0.02 -0.01 0.01 0.00 -0.04 -0.01 0.00 0.02 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.03 0.00 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 19 8 0.00 0.02 0.02 0.18 0.16 -0.05 0.12 0.09 -0.09 20 8 -0.02 -0.03 0.00 -0.18 -0.16 0.07 -0.10 -0.08 0.05 31 32 33 A A A Frequencies -- 1315.7154 1363.7742 1370.7318 Red. masses -- 1.2994 1.2132 1.2462 Frc consts -- 1.3253 1.3294 1.3796 IR Inten -- 0.4777 13.0251 2.0661 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.06 -0.05 0.05 0.00 -0.07 0.10 -0.05 2 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.03 0.00 0.02 3 1 0.01 -0.05 0.05 -0.03 0.01 -0.02 -0.12 0.00 0.03 4 1 -0.02 -0.03 0.06 0.04 0.03 0.00 0.01 -0.03 -0.07 5 6 -0.02 0.05 -0.02 -0.03 0.02 -0.01 -0.09 0.01 0.00 6 1 0.42 0.07 -0.11 0.13 -0.07 0.05 0.68 0.16 -0.26 7 6 -0.09 0.02 0.05 0.02 0.02 0.02 0.00 0.01 0.00 8 1 0.47 -0.15 -0.04 -0.13 -0.05 0.00 0.20 -0.05 -0.03 9 1 0.43 0.00 -0.07 0.09 0.01 0.00 -0.22 0.04 0.02 10 6 -0.07 -0.05 0.02 0.01 -0.09 -0.05 0.09 0.02 0.01 11 1 0.52 0.00 0.05 -0.11 0.81 0.43 -0.44 -0.10 -0.05 12 6 0.03 0.04 -0.04 0.01 0.00 0.05 -0.02 -0.02 0.01 13 1 -0.13 0.02 -0.04 -0.03 -0.09 0.00 0.05 0.06 0.05 14 1 -0.06 -0.07 0.08 -0.11 0.11 -0.04 0.01 0.06 -0.07 15 1 0.11 -0.11 0.06 -0.07 0.08 -0.14 -0.07 0.08 0.00 16 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.01 -0.01 0.00 -0.02 0.01 0.00 0.19 -0.15 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.01 20 8 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1390.3276 1410.5763 1416.6470 Red. masses -- 1.2104 1.1767 1.2895 Frc consts -- 1.3785 1.3795 1.5248 IR Inten -- 16.8030 41.8237 5.7983 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.01 -0.29 0.14 -0.05 0.33 0.09 -0.08 0.06 2 6 0.00 0.01 0.06 -0.01 0.02 -0.09 -0.02 0.03 -0.02 3 1 0.04 0.15 -0.08 0.04 -0.26 0.19 0.07 -0.08 0.07 4 1 0.02 0.05 -0.27 -0.06 -0.05 0.34 -0.05 -0.03 0.08 5 6 0.04 -0.07 0.07 0.02 0.02 -0.01 0.04 -0.03 0.03 6 1 -0.15 0.44 -0.38 -0.09 -0.16 0.19 -0.14 0.15 -0.11 7 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.06 0.01 -0.01 8 1 -0.20 0.07 0.02 0.02 -0.02 -0.01 0.12 -0.01 -0.02 9 1 0.19 -0.07 0.00 0.01 -0.02 0.02 0.17 -0.07 0.01 10 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 11 1 0.14 0.07 0.03 -0.06 0.03 0.01 -0.13 -0.04 -0.03 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.09 -0.09 0.00 13 1 -0.04 -0.03 -0.02 0.01 0.00 0.01 -0.34 0.31 0.20 14 1 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.44 0.24 -0.21 15 1 0.01 -0.02 -0.03 -0.01 0.00 -0.01 -0.19 0.46 -0.01 16 8 -0.02 0.01 0.02 -0.03 0.01 0.04 0.01 0.00 -0.01 17 8 -0.02 0.01 -0.03 -0.02 0.01 -0.04 0.00 0.00 0.01 18 1 0.45 -0.33 0.01 0.60 -0.45 0.01 -0.12 0.09 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1420.5051 1429.2433 1482.0400 Red. masses -- 1.6468 1.3838 1.0849 Frc consts -- 1.9578 1.6655 1.4039 IR Inten -- 12.5816 44.6347 1.3479 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.10 -0.06 -0.20 0.07 -0.28 0.04 0.02 0.17 2 6 0.03 -0.04 0.03 -0.01 -0.07 0.08 0.02 0.01 -0.01 3 1 -0.13 0.11 -0.10 0.06 0.27 -0.25 -0.24 -0.02 0.03 4 1 0.05 0.00 -0.10 0.16 0.18 -0.25 -0.07 -0.12 -0.12 5 6 -0.06 0.05 -0.03 0.03 0.06 -0.08 0.01 -0.01 0.01 6 1 0.24 -0.19 0.16 -0.21 -0.35 0.35 -0.03 0.03 -0.02 7 6 0.14 -0.03 0.02 -0.08 -0.01 0.02 -0.02 -0.07 0.01 8 1 -0.31 0.02 0.05 0.38 0.00 0.01 0.11 0.55 0.28 9 1 -0.32 0.10 0.00 0.14 0.04 -0.10 0.04 0.37 -0.49 10 6 -0.12 0.04 0.01 0.05 0.00 0.00 0.02 0.00 0.00 11 1 0.45 -0.10 -0.05 -0.16 -0.04 -0.02 -0.03 0.03 0.01 12 6 0.08 -0.05 -0.02 0.00 -0.01 0.00 0.01 0.01 0.00 13 1 -0.24 0.11 0.06 -0.01 0.09 0.05 -0.09 -0.16 -0.08 14 1 -0.31 0.01 0.00 -0.05 0.07 -0.06 -0.05 -0.12 0.13 15 1 -0.07 0.28 0.07 -0.03 0.06 0.02 -0.06 0.13 -0.04 16 8 -0.01 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.18 -0.14 0.00 0.22 -0.16 0.00 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 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 40 41 42 A A A Frequencies -- 1493.0704 1495.1496 1506.2969 Red. masses -- 1.0583 1.0643 1.0486 Frc consts -- 1.3901 1.4018 1.4018 IR Inten -- 2.8127 3.4782 7.9141 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.33 -0.38 0.16 -0.24 -0.15 0.02 -0.03 -0.02 2 6 -0.04 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 3 1 0.53 0.13 -0.13 0.16 0.13 -0.11 0.04 0.00 0.00 4 1 -0.06 -0.04 0.37 -0.12 -0.17 0.13 -0.01 -0.01 0.04 5 6 -0.04 0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 6 1 0.10 -0.01 0.01 0.06 -0.01 0.02 0.00 0.02 -0.01 7 6 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 8 1 -0.01 0.05 0.03 0.00 0.21 0.11 -0.04 0.07 0.04 9 1 -0.02 0.04 -0.05 -0.03 0.15 -0.17 0.05 0.05 -0.07 10 6 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.00 -0.02 -0.03 11 1 -0.07 0.00 -0.02 0.08 0.02 0.04 -0.02 0.08 0.02 12 6 0.01 0.02 0.00 -0.02 -0.03 0.02 -0.02 -0.01 -0.04 13 1 -0.08 -0.26 -0.14 0.05 0.40 0.22 0.56 0.14 0.04 14 1 -0.09 -0.20 0.23 0.23 0.33 -0.39 -0.39 0.03 0.01 15 1 -0.08 0.19 0.00 0.11 -0.32 -0.13 0.11 0.00 0.68 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.01 -0.01 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 -- 1512.1843 3046.6873 3054.9636 Red. masses -- 1.0507 1.0836 1.0388 Frc consts -- 1.4157 5.9261 5.7118 IR Inten -- 12.2110 13.2742 15.0518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.32 -0.09 0.02 0.02 -0.01 -0.43 -0.35 0.09 2 6 -0.02 -0.03 -0.02 0.00 0.01 0.01 0.00 0.01 -0.05 3 1 0.34 -0.28 0.21 -0.01 -0.13 -0.14 0.03 0.47 0.49 4 1 0.32 0.53 0.23 -0.02 0.02 0.00 0.35 -0.22 0.00 5 6 -0.02 -0.03 0.00 -0.01 -0.05 -0.06 0.00 -0.01 -0.01 6 1 0.02 0.06 -0.09 0.11 0.66 0.69 0.02 0.10 0.10 7 6 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.00 8 1 0.01 0.17 0.09 0.00 0.00 0.00 0.00 -0.03 0.08 9 1 -0.04 0.13 -0.15 -0.04 -0.13 -0.12 -0.02 -0.08 -0.08 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.07 0.04 0.00 0.01 -0.01 0.00 0.02 -0.04 14 1 0.04 0.05 -0.06 0.00 0.01 0.01 0.01 0.03 0.03 15 1 0.02 -0.05 -0.03 -0.01 -0.01 0.00 -0.03 -0.01 0.01 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 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3058.6999 3062.2975 3098.5229 Red. masses -- 1.0402 1.0552 1.0902 Frc consts -- 5.7340 5.8304 6.1668 IR Inten -- 2.8427 21.6706 1.4985 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.04 0.01 0.05 0.04 -0.01 0.06 0.04 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 0.00 0.05 0.05 0.00 -0.03 -0.04 0.00 0.07 0.07 4 1 0.04 -0.03 0.00 -0.04 0.02 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.01 0.06 0.06 -0.01 -0.07 -0.08 -0.01 -0.05 -0.05 7 6 0.00 -0.03 0.01 0.01 0.06 -0.02 0.01 0.01 0.05 8 1 -0.01 0.12 -0.27 0.02 -0.25 0.58 -0.01 0.14 -0.29 9 1 0.06 0.22 0.20 -0.11 -0.44 -0.40 -0.07 -0.30 -0.26 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 11 1 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 -0.38 0.73 12 6 -0.03 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 13 1 0.00 -0.25 0.52 0.00 -0.13 0.27 0.00 0.04 -0.09 14 1 -0.08 -0.36 -0.36 -0.04 -0.17 -0.17 -0.02 -0.06 -0.06 15 1 0.39 0.20 -0.07 0.20 0.10 -0.04 0.07 0.04 -0.01 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 -- 3113.2009 3130.1715 3139.7246 Red. masses -- 1.0994 1.1018 1.1017 Frc consts -- 6.2782 6.3606 6.3989 IR Inten -- 14.9428 22.3002 20.9071 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.58 0.46 -0.14 -0.03 -0.02 0.01 2 6 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.00 0.01 0.00 3 1 0.00 0.01 0.01 0.01 0.43 0.46 0.00 -0.02 -0.03 4 1 0.03 -0.02 0.00 -0.05 0.01 -0.01 0.03 -0.02 0.00 5 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 0.07 0.07 0.01 0.08 0.08 0.00 0.01 0.01 7 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 -0.26 0.55 0.00 -0.01 0.02 0.00 -0.04 0.09 9 1 0.11 0.42 0.36 0.01 0.03 0.03 0.02 0.07 0.06 10 6 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 0.01 -0.02 11 1 -0.01 -0.22 0.43 0.00 0.04 -0.07 0.00 -0.12 0.22 12 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.09 13 1 0.00 0.08 -0.16 0.00 -0.02 0.04 0.00 -0.29 0.56 14 1 -0.03 -0.12 -0.11 0.01 0.03 0.03 0.10 0.51 0.49 15 1 0.05 0.03 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3151.6769 3153.5252 3828.9382 Red. masses -- 1.1027 1.1003 1.0685 Frc consts -- 6.4536 6.4468 9.2297 IR Inten -- 8.6691 10.5170 38.3287 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.22 0.20 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 0.04 0.02 0.00 0.00 0.00 3 1 0.00 0.02 0.02 -0.02 -0.19 -0.21 0.00 0.00 0.00 4 1 -0.05 0.03 0.00 0.76 -0.48 0.02 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 0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.00 0.05 -0.08 0.00 0.02 -0.03 0.00 0.00 0.00 12 6 -0.07 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.14 -0.31 0.00 0.02 -0.03 0.00 0.00 0.00 14 1 0.04 0.24 0.25 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.76 0.37 -0.14 0.05 0.02 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 -0.99 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 -- 596.048222319.848702517.84165 X 0.99934 -0.03617 -0.00309 Y 0.03598 0.99824 -0.04713 Z 0.00479 0.04699 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14531 0.03734 0.03440 Rotational constants (GHZ): 3.02784 0.77796 0.71678 Zero-point vibrational energy 435578.0 (Joules/Mol) 104.10564 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.89 101.49 130.48 214.12 218.65 (Kelvin) 327.17 338.57 363.51 380.50 451.46 489.56 524.13 650.76 684.62 812.14 833.59 1162.12 1242.74 1314.92 1317.78 1397.28 1459.36 1477.72 1550.93 1646.50 1649.55 1692.00 1712.04 1830.72 1852.70 1893.02 1962.16 1972.17 2000.37 2029.50 2038.24 2043.79 2056.36 2132.32 2148.19 2151.18 2167.22 2175.69 4383.50 4395.41 4400.78 4405.96 4458.08 4479.20 4503.61 4517.36 4534.55 4537.21 5508.98 Zero-point correction= 0.165903 (Hartree/Particle) Thermal correction to Energy= 0.176947 Thermal correction to Enthalpy= 0.177891 Thermal correction to Gibbs Free Energy= 0.128089 Sum of electronic and zero-point Energies= -497.699649 Sum of electronic and thermal Energies= -497.688605 Sum of electronic and thermal Enthalpies= -497.687661 Sum of electronic and thermal Free Energies= -497.737463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.036 38.453 104.817 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.633 Vibrational 109.258 32.491 33.192 Vibration 1 0.594 1.982 5.389 Vibration 2 0.598 1.968 4.138 Vibration 3 0.602 1.956 3.645 Vibration 4 0.618 1.904 2.687 Vibration 5 0.619 1.900 2.647 Vibration 6 0.651 1.799 1.899 Vibration 7 0.655 1.787 1.838 Vibration 8 0.664 1.758 1.712 Vibration 9 0.671 1.738 1.632 Vibration 10 0.702 1.647 1.342 Vibration 11 0.720 1.595 1.211 Vibration 12 0.738 1.546 1.104 Vibration 13 0.811 1.356 0.789 Vibration 14 0.832 1.304 0.721 Vibration 15 0.920 1.108 0.515 Vibration 16 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.121074D-58 -58.916949 -135.661287 Total V=0 0.247130D+18 17.392925 40.048690 Vib (Bot) 0.146898D-72 -72.832983 -167.704140 Vib (Bot) 1 0.552533D+01 0.742358 1.709343 Vib (Bot) 2 0.292372D+01 0.465935 1.072856 Vib (Bot) 3 0.226691D+01 0.355435 0.818419 Vib (Bot) 4 0.136298D+01 0.134490 0.309676 Vib (Bot) 5 0.133352D+01 0.125001 0.287825 Vib (Bot) 6 0.867124D+00 -0.061919 -0.142573 Vib (Bot) 7 0.835025D+00 -0.078301 -0.180294 Vib (Bot) 8 0.771505D+00 -0.112661 -0.259412 Vib (Bot) 9 0.732818D+00 -0.135004 -0.310858 Vib (Bot) 10 0.601304D+00 -0.220906 -0.508655 Vib (Bot) 11 0.545627D+00 -0.263104 -0.605820 Vib (Bot) 12 0.501699D+00 -0.299556 -0.689754 Vib (Bot) 13 0.378432D+00 -0.422012 -0.971718 Vib (Bot) 14 0.352734D+00 -0.452552 -1.042040 Vib (Bot) 15 0.274144D+00 -0.562022 -1.294103 Vib (Bot) 16 0.263177D+00 -0.579752 -1.334927 Vib (V=0) 0.299841D+04 3.476891 8.005837 Vib (V=0) 1 0.604791D+01 0.781605 1.799712 Vib (V=0) 2 0.346616D+01 0.539849 1.243048 Vib (V=0) 3 0.282140D+01 0.450465 1.037233 Vib (V=0) 4 0.195180D+01 0.290435 0.668752 Vib (V=0) 5 0.192418D+01 0.284245 0.654499 Vib (V=0) 6 0.150095D+01 0.176367 0.406099 Vib (V=0) 7 0.147328D+01 0.168284 0.387488 Vib (V=0) 8 0.141936D+01 0.152092 0.350205 Vib (V=0) 9 0.138714D+01 0.142121 0.327246 Vib (V=0) 10 0.128203D+01 0.107897 0.248442 Vib (V=0) 11 0.124007D+01 0.093447 0.215170 Vib (V=0) 12 0.120831D+01 0.082178 0.189222 Vib (V=0) 13 0.112707D+01 0.051949 0.119617 Vib (V=0) 14 0.111190D+01 0.046066 0.106070 Vib (V=0) 15 0.107022D+01 0.029474 0.067867 Vib (V=0) 16 0.106503D+01 0.027363 0.063006 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.667930D+06 5.824731 13.411939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005531 -0.000005112 0.000006994 2 6 -0.000008333 0.000006401 0.000002251 3 1 -0.000001481 0.000001200 0.000001551 4 1 -0.000001094 -0.000003399 0.000001006 5 6 0.000010475 0.000003957 -0.000009782 6 1 -0.000005990 -0.000000095 0.000001348 7 6 0.000004659 0.000001094 0.000010931 8 1 0.000002863 0.000001044 -0.000005375 9 1 0.000003260 0.000001975 -0.000000464 10 6 0.000023061 0.000015241 -0.000004312 11 1 -0.000002070 -0.000006070 0.000001059 12 6 0.000005587 -0.000007493 0.000004545 13 1 0.000000271 0.000000044 -0.000004894 14 1 -0.000002122 0.000006705 -0.000002021 15 1 -0.000002981 0.000000483 -0.000000632 16 8 -0.000000127 0.000008155 -0.000003279 17 8 0.000005915 -0.000004553 0.000011498 18 1 -0.000004273 0.000003162 -0.000006853 19 8 -0.000048589 -0.000033239 0.000020522 20 8 0.000026501 0.000010502 -0.000024093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048589 RMS 0.000011057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036256 RMS 0.000007150 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 --- 0.00136 0.00220 0.00258 0.00355 0.00392 Eigenvalues --- 0.00671 0.01090 0.03391 0.03699 0.03777 Eigenvalues --- 0.04103 0.04420 0.04441 0.04509 0.04578 Eigenvalues --- 0.05419 0.05566 0.06767 0.07018 0.07415 Eigenvalues --- 0.11138 0.12373 0.12514 0.13024 0.13374 Eigenvalues --- 0.14264 0.14420 0.17614 0.18126 0.18267 Eigenvalues --- 0.19038 0.20016 0.21769 0.24560 0.27241 Eigenvalues --- 0.28615 0.30066 0.30828 0.32046 0.32963 Eigenvalues --- 0.33603 0.33777 0.33977 0.34136 0.34255 Eigenvalues --- 0.34402 0.34646 0.34808 0.35036 0.35111 Eigenvalues --- 0.35168 0.43509 0.52563 0.53732 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017809 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00001 0.00000 0.00002 0.00002 2.05970 R2 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R3 2.05507 0.00000 0.00000 0.00001 0.00001 2.05508 R4 2.86656 0.00001 0.00000 0.00003 0.00003 2.86658 R5 2.06680 0.00000 0.00000 0.00000 0.00000 2.06680 R6 2.88206 -0.00001 0.00000 -0.00002 -0.00002 2.88204 R7 2.69677 0.00000 0.00000 -0.00002 -0.00002 2.69675 R8 2.06274 0.00001 0.00000 0.00002 0.00002 2.06276 R9 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R10 2.86359 0.00000 0.00000 0.00000 0.00000 2.86359 R11 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 R12 2.85992 0.00000 0.00000 -0.00001 -0.00001 2.85991 R13 2.76123 0.00002 0.00000 0.00010 0.00010 2.76133 R14 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R15 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R16 2.05633 0.00000 0.00000 0.00001 0.00001 2.05634 R17 2.68900 0.00000 0.00000 0.00002 0.00002 2.68902 R18 1.81878 0.00001 0.00000 0.00001 0.00001 1.81880 R19 2.45635 -0.00003 0.00000 -0.00009 -0.00009 2.45626 A1 1.90146 0.00000 0.00000 -0.00001 -0.00001 1.90145 A2 1.88203 0.00000 0.00000 -0.00003 -0.00003 1.88200 A3 1.93263 0.00001 0.00000 0.00005 0.00005 1.93267 A4 1.89741 0.00000 0.00000 0.00001 0.00001 1.89742 A5 1.93133 0.00000 0.00000 -0.00001 -0.00001 1.93132 A6 1.91793 0.00000 0.00000 0.00001 0.00001 1.91793 A7 1.91792 0.00000 0.00000 0.00001 0.00001 1.91793 A8 1.99118 -0.00001 0.00000 -0.00006 -0.00006 1.99112 A9 1.94574 0.00001 0.00000 0.00004 0.00004 1.94578 A10 1.91438 0.00000 0.00000 -0.00004 -0.00004 1.91434 A11 1.89036 0.00000 0.00000 0.00005 0.00005 1.89041 A12 1.79913 0.00000 0.00000 0.00002 0.00002 1.79915 A13 1.90472 0.00000 0.00000 0.00000 0.00000 1.90471 A14 1.89758 0.00000 0.00000 0.00001 0.00001 1.89758 A15 2.00260 -0.00001 0.00000 -0.00004 -0.00004 2.00256 A16 1.86885 0.00000 0.00000 -0.00001 -0.00001 1.86885 A17 1.90547 0.00001 0.00000 0.00002 0.00002 1.90550 A18 1.88001 0.00001 0.00000 0.00002 0.00002 1.88003 A19 1.94846 0.00000 0.00000 0.00003 0.00003 1.94849 A20 1.97735 0.00000 0.00000 0.00001 0.00001 1.97736 A21 1.85269 0.00001 0.00000 0.00007 0.00007 1.85276 A22 1.92747 0.00000 0.00000 0.00003 0.00003 1.92750 A23 1.84493 0.00000 0.00000 -0.00006 -0.00006 1.84487 A24 1.90619 -0.00001 0.00000 -0.00008 -0.00008 1.90611 A25 1.93210 0.00000 0.00000 -0.00004 -0.00004 1.93206 A26 1.91430 0.00001 0.00000 0.00007 0.00007 1.91437 A27 1.92341 0.00000 0.00000 0.00002 0.00002 1.92343 A28 1.89488 0.00000 0.00000 -0.00003 -0.00003 1.89485 A29 1.90378 0.00000 0.00000 -0.00003 -0.00003 1.90376 A30 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A31 1.89293 0.00000 0.00000 -0.00001 -0.00001 1.89292 A32 1.76841 -0.00001 0.00000 -0.00006 -0.00006 1.76835 A33 1.95561 0.00004 0.00000 0.00010 0.00010 1.95571 D1 -0.93562 0.00000 0.00000 -0.00011 -0.00011 -0.93573 D2 1.22248 0.00000 0.00000 -0.00021 -0.00021 1.22228 D3 -3.03164 0.00000 0.00000 -0.00020 -0.00020 -3.03184 D4 -3.04591 0.00000 0.00000 -0.00011 -0.00011 -3.04602 D5 -0.88781 0.00000 0.00000 -0.00021 -0.00021 -0.88801 D6 1.14126 0.00000 0.00000 -0.00020 -0.00020 1.14105 D7 1.14170 0.00000 0.00000 -0.00012 -0.00012 1.14158 D8 -2.98338 0.00000 0.00000 -0.00021 -0.00021 -2.98360 D9 -0.95432 0.00000 0.00000 -0.00021 -0.00021 -0.95453 D10 3.11543 0.00000 0.00000 0.00006 0.00006 3.11548 D11 1.08258 0.00000 0.00000 0.00006 0.00006 1.08265 D12 -1.02336 0.00000 0.00000 0.00006 0.00006 -1.02330 D13 -1.00775 0.00000 0.00000 -0.00001 -0.00001 -1.00776 D14 -3.04059 0.00000 0.00000 0.00000 0.00000 -3.04059 D15 1.13665 0.00000 0.00000 -0.00001 -0.00001 1.13665 D16 1.00278 0.00000 0.00000 0.00004 0.00004 1.00281 D17 -1.03007 0.00000 0.00000 0.00004 0.00004 -1.03002 D18 -3.13601 0.00000 0.00000 0.00004 0.00004 -3.13597 D19 1.15421 0.00001 0.00000 0.00020 0.00020 1.15442 D20 -0.95797 0.00000 0.00000 0.00014 0.00014 -0.95783 D21 -2.98569 0.00000 0.00000 0.00016 0.00016 -2.98553 D22 0.95440 0.00000 0.00000 -0.00005 -0.00005 0.95436 D23 -3.13955 0.00000 0.00000 0.00002 0.00002 -3.13953 D24 -1.04773 0.00000 0.00000 -0.00003 -0.00003 -1.04776 D25 3.09840 0.00000 0.00000 -0.00006 -0.00006 3.09834 D26 -0.99555 0.00000 0.00000 0.00001 0.00001 -0.99555 D27 1.09626 0.00000 0.00000 -0.00004 -0.00004 1.09622 D28 -1.16119 0.00000 0.00000 -0.00004 -0.00004 -1.16123 D29 1.02805 0.00000 0.00000 0.00002 0.00002 1.02807 D30 3.11986 0.00000 0.00000 -0.00003 -0.00003 3.11983 D31 0.96728 0.00000 0.00000 0.00039 0.00039 0.96767 D32 -1.12332 0.00000 0.00000 0.00041 0.00041 -1.12291 D33 3.07489 0.00000 0.00000 0.00034 0.00034 3.07523 D34 -3.11546 0.00000 0.00000 0.00046 0.00046 -3.11501 D35 1.07713 0.00000 0.00000 0.00048 0.00048 1.07760 D36 -1.00786 0.00000 0.00000 0.00041 0.00041 -1.00744 D37 -1.09372 0.00000 0.00000 0.00035 0.00035 -1.09337 D38 3.09887 0.00000 0.00000 0.00037 0.00037 3.09924 D39 1.01389 0.00000 0.00000 0.00031 0.00031 1.01419 D40 2.84363 0.00000 0.00000 -0.00024 -0.00024 2.84339 D41 0.77191 0.00000 0.00000 -0.00027 -0.00027 0.77164 D42 -1.30197 0.00000 0.00000 -0.00023 -0.00023 -1.30220 D43 1.85019 0.00000 0.00000 0.00000 0.00000 1.85019 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-1.233946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.091 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0937 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4271 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5153 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4612 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.423 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9457 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8326 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7314 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7135 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6571 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.889 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.889 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0861 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.4828 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6859 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3099 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.0828 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1324 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7231 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.7404 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0774 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.1756 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7166 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6384 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2936 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1515 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.436 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.7065 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2167 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7012 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6812 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2032 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5686 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0788 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5598 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.4567 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3225 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0482 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -53.607 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.0431 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.7002 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -174.5176 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -50.8675 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.3892 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 65.4146 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.9353 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.6786 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 178.5007 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 62.0274 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -58.6342 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.7396 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -174.2129 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 65.1255 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 57.4548 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -59.0185 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.6801 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 66.1316 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -54.8878 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.0672 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 54.6833 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -179.8829 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -60.0307 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 177.5252 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.041 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 62.8112 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -66.531 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 58.9028 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 178.755 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.4209 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.3612 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.1779 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.503 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.7148 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.746 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.6656 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.5522 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.0914 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.9277 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 44.2272 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.5972 -DE/DX = 0.0 ! ! 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 2 days 12 hours 23 minutes 59.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:20:42 2017.