Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224641/Gau-46698.inp" -scrdir="/scratch/7224641/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 46708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r026.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 0.59982 2.30648 1.16615 6 1.19737 1.83761 0.37738 1 1.03844 2.38133 -0.56146 1 2.25197 1.92883 0.65215 6 0.85165 0.35847 0.22552 1 0.91273 -0.15601 1.19202 6 -0.53073 0.09042 -0.3815 1 -0.50414 0.29016 -1.45896 6 -1.69182 0.83325 0.2806 1 -1.4899 1.90715 0.19614 1 -1.70359 0.59109 1.35015 6 -3.05373 0.51956 -0.35188 1 -3.31295 -0.53836 -0.24627 1 -3.06201 0.76463 -1.42133 1 -3.84027 1.10897 0.13218 8 1.75466 -0.28459 -0.69314 8 3.053 -0.37338 -0.04283 1 3.12758 -1.34066 0.05543 8 -0.78614 -1.36884 -0.36743 8 -0.85328 -1.85813 0.85879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0936 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.0966 estimate D2E/DX2 ! ! R6 R(5,7) 1.5334 estimate D2E/DX2 ! ! R7 R(5,16) 1.4398 estimate D2E/DX2 ! ! R8 R(7,8) 1.0961 estimate D2E/DX2 ! ! R9 R(7,9) 1.5292 estimate D2E/DX2 ! ! R10 R(7,19) 1.4815 estimate D2E/DX2 ! ! R11 R(9,10) 1.096 estimate D2E/DX2 ! ! R12 R(9,11) 1.0967 estimate D2E/DX2 ! ! R13 R(9,12) 1.534 estimate D2E/DX2 ! ! R14 R(12,13) 1.0943 estimate D2E/DX2 ! ! R15 R(12,14) 1.0972 estimate D2E/DX2 ! ! R16 R(12,15) 1.0956 estimate D2E/DX2 ! ! R17 R(16,17) 1.4548 estimate D2E/DX2 ! ! R18 R(17,18) 0.9751 estimate D2E/DX2 ! ! R19 R(19,20) 1.3219 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.986 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0314 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2815 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2722 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2511 estimate D2E/DX2 ! ! A6 A(4,2,5) 108.9173 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7495 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.3884 estimate D2E/DX2 ! ! A9 A(2,5,16) 110.7441 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.4877 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.5353 estimate D2E/DX2 ! ! A12 A(7,5,16) 103.578 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.5964 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.3539 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.8954 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.8244 estimate D2E/DX2 ! ! A17 A(8,7,19) 101.1282 estimate D2E/DX2 ! ! A18 A(9,7,19) 110.0882 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.6218 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.8535 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.3443 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.0674 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4005 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.3294 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.6048 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2782 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.193 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9512 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.9017 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7616 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5647 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.011 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.4663 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -52.3573 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 70.6047 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.8212 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -174.0997 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -51.1377 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 65.4364 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 66.6322 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -170.4059 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.8317 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 74.9523 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -50.9413 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -175.2683 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -160.8707 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 73.2357 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -51.0913 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -45.6834 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -171.577 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 64.096 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 70.7234 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -51.0498 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.2031 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 59.5482 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -56.1652 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -179.3416 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -65.7134 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 178.5732 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 55.3969 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -176.7504 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 67.5362 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -55.6401 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 64.2043 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 179.5842 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -63.1754 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 62.5221 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -58.1402 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -177.6155 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.3744 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.9633 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.5121 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.8381 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.4995 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 60.0242 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 113.4932 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 0.599823 2.306480 1.166153 2 6 0 1.197374 1.837613 0.377382 3 1 0 1.038442 2.381330 -0.561456 4 1 0 2.251974 1.928833 0.652147 5 6 0 0.851648 0.358467 0.225517 6 1 0 0.912725 -0.156008 1.192017 7 6 0 -0.530731 0.090422 -0.381500 8 1 0 -0.504136 0.290164 -1.458963 9 6 0 -1.691824 0.833252 0.280595 10 1 0 -1.489901 1.907153 0.196137 11 1 0 -1.703591 0.591088 1.350152 12 6 0 -3.053730 0.519555 -0.351880 13 1 0 -3.312949 -0.538356 -0.246271 14 1 0 -3.062013 0.764625 -1.421329 15 1 0 -3.840271 1.108966 0.132175 16 8 0 1.754661 -0.284586 -0.693141 17 8 0 3.053004 -0.373378 -0.042829 18 1 0 3.127580 -1.340661 0.055425 19 8 0 -0.786144 -1.368838 -0.367428 20 8 0 -0.853284 -1.858130 0.858789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095017 0.000000 3 H 1.783990 1.096496 0.000000 4 H 1.770995 1.093617 1.774893 0.000000 5 C 2.177835 1.526585 2.178576 2.146852 0.000000 6 H 2.482423 2.172367 3.086836 2.536062 1.096603 7 C 2.929897 2.571950 2.782615 3.491651 1.533391 8 H 3.489339 2.943110 2.749189 3.839032 2.163397 9 C 2.864657 3.060323 3.249607 4.109975 2.587992 10 H 2.338234 2.694278 2.681662 3.769621 2.807515 11 H 2.877871 3.303892 3.791828 4.233588 2.801457 12 C 4.341195 4.510098 4.500667 5.580737 3.951116 13 H 5.039625 5.135872 5.249620 6.153255 4.286111 14 H 4.741458 4.746477 4.490751 5.821782 4.265420 15 H 4.713553 5.095971 5.089388 6.169117 4.752480 16 O 3.391791 2.441376 2.763588 2.637488 1.439751 17 O 3.829017 2.916920 3.451934 2.534722 2.335289 18 H 4.574375 3.732396 4.312570 3.436911 2.845318 19 O 4.216721 3.843230 4.174988 4.598296 2.453065 20 O 4.421535 4.253877 4.854765 4.901675 2.867251 6 7 8 9 10 6 H 0.000000 7 C 2.149476 0.000000 8 H 3.038792 1.096144 0.000000 9 C 2.931382 1.529151 2.175226 0.000000 10 H 3.319792 2.134053 2.515103 1.095979 0.000000 11 H 2.725485 2.150555 3.069263 1.096692 1.763361 12 C 4.309614 2.559405 2.789029 1.534020 2.161322 13 H 4.480087 2.855588 3.169621 2.187908 3.082165 14 H 4.845171 2.818365 2.601781 2.186018 2.528459 15 H 5.031341 3.500621 3.785757 2.171145 2.483029 16 O 2.068625 2.336829 2.453362 3.751797 4.015186 17 O 2.480502 3.629458 3.885739 4.906521 5.088803 18 H 2.756960 3.952485 4.259381 5.291810 5.647055 19 O 2.605567 1.481511 2.005808 2.467669 3.397793 20 O 2.475287 2.332212 3.179473 2.877672 3.875790 11 12 13 14 15 11 H 0.000000 12 C 2.173685 0.000000 13 H 2.532636 1.094314 0.000000 14 H 3.091364 1.097201 1.772425 0.000000 15 H 2.513378 1.095610 1.770582 1.771336 0.000000 16 O 4.111126 4.887098 5.093600 4.983116 5.824637 17 O 5.049335 6.179405 6.371339 6.370930 7.053028 18 H 5.361733 6.467990 6.497317 6.702544 7.386306 19 O 2.762807 2.950969 2.662541 3.292712 3.964443 20 O 2.638774 3.458478 3.002151 4.117799 4.272437 16 17 18 19 20 16 O 0.000000 17 O 1.454814 0.000000 18 H 1.886943 0.975116 0.000000 19 O 2.781615 3.979367 3.936602 0.000000 20 O 3.418465 4.275101 4.093952 1.321939 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 0.599823 2.306480 1.166153 2 6 0 1.197374 1.837613 0.377382 3 1 0 1.038442 2.381330 -0.561456 4 1 0 2.251974 1.928833 0.652147 5 6 0 0.851648 0.358467 0.225517 6 1 0 0.912725 -0.156008 1.192017 7 6 0 -0.530731 0.090422 -0.381500 8 1 0 -0.504136 0.290164 -1.458963 9 6 0 -1.691824 0.833252 0.280595 10 1 0 -1.489901 1.907153 0.196137 11 1 0 -1.703591 0.591088 1.350152 12 6 0 -3.053730 0.519555 -0.351880 13 1 0 -3.312949 -0.538356 -0.246271 14 1 0 -3.062013 0.764625 -1.421329 15 1 0 -3.840271 1.108966 0.132175 16 8 0 1.754661 -0.284586 -0.693141 17 8 0 3.053004 -0.373378 -0.042829 18 1 0 3.127580 -1.340661 0.055425 19 8 0 -0.786144 -1.368838 -0.367428 20 8 0 -0.853284 -1.858130 0.858789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4970339 1.0290828 0.8177317 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 499.4958220747 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 = 499.4838731403 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-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) = -497.860131237 A.U. after 19 cycles NFock= 19 Conv=0.66D-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 -- -19.37343 -19.32644 -19.32008 -19.31759 -10.36689 Alpha occ. eigenvalues -- -10.35913 -10.30689 -10.28999 -10.28765 -1.29429 Alpha occ. eigenvalues -- -1.22777 -1.03201 -0.98278 -0.89615 -0.85592 Alpha occ. eigenvalues -- -0.78869 -0.72690 -0.68513 -0.63440 -0.61150 Alpha occ. eigenvalues -- -0.59966 -0.59174 -0.57279 -0.55013 -0.52497 Alpha occ. eigenvalues -- -0.50742 -0.50389 -0.49716 -0.47616 -0.46860 Alpha occ. eigenvalues -- -0.44615 -0.44256 -0.43123 -0.40215 -0.37104 Alpha occ. eigenvalues -- -0.36858 -0.36373 Alpha virt. eigenvalues -- 0.02861 0.03390 0.03843 0.04075 0.05248 Alpha virt. eigenvalues -- 0.05541 0.05946 0.06228 0.06656 0.07644 Alpha virt. eigenvalues -- 0.08178 0.08896 0.10680 0.10784 0.11040 Alpha virt. eigenvalues -- 0.11557 0.11743 0.12113 0.12583 0.12953 Alpha virt. eigenvalues -- 0.13516 0.13808 0.14724 0.14961 0.15302 Alpha virt. eigenvalues -- 0.15753 0.15917 0.16373 0.16861 0.17915 Alpha virt. eigenvalues -- 0.18068 0.18415 0.19263 0.19866 0.20312 Alpha virt. eigenvalues -- 0.21109 0.21225 0.21879 0.22500 0.22611 Alpha virt. eigenvalues -- 0.23320 0.23639 0.24029 0.24735 0.25217 Alpha virt. eigenvalues -- 0.25422 0.26139 0.26474 0.27614 0.28118 Alpha virt. eigenvalues -- 0.28460 0.29152 0.29333 0.29688 0.30417 Alpha virt. eigenvalues -- 0.31294 0.31763 0.32010 0.32457 0.32829 Alpha virt. eigenvalues -- 0.33357 0.34135 0.34622 0.35232 0.35582 Alpha virt. eigenvalues -- 0.35986 0.36334 0.37165 0.37418 0.37649 Alpha virt. eigenvalues -- 0.38088 0.38612 0.38837 0.39229 0.39508 Alpha virt. eigenvalues -- 0.40104 0.40520 0.40935 0.41762 0.41856 Alpha virt. eigenvalues -- 0.42503 0.43040 0.43289 0.43823 0.43960 Alpha virt. eigenvalues -- 0.44917 0.45274 0.45831 0.46072 0.46828 Alpha virt. eigenvalues -- 0.47313 0.48089 0.48124 0.48921 0.49510 Alpha virt. eigenvalues -- 0.50951 0.51105 0.51587 0.51907 0.52403 Alpha virt. eigenvalues -- 0.52843 0.53845 0.54111 0.54416 0.55250 Alpha virt. eigenvalues -- 0.56081 0.56640 0.57312 0.57751 0.58210 Alpha virt. eigenvalues -- 0.58803 0.59631 0.60152 0.60994 0.61431 Alpha virt. eigenvalues -- 0.62217 0.62923 0.63088 0.64266 0.64738 Alpha virt. eigenvalues -- 0.64939 0.66206 0.67298 0.68014 0.69108 Alpha virt. eigenvalues -- 0.70790 0.71138 0.71947 0.72347 0.73220 Alpha virt. eigenvalues -- 0.73973 0.74411 0.75326 0.76208 0.76678 Alpha virt. eigenvalues -- 0.76884 0.77658 0.78488 0.79264 0.79587 Alpha virt. eigenvalues -- 0.80001 0.80607 0.81263 0.81661 0.82329 Alpha virt. eigenvalues -- 0.82492 0.83524 0.84695 0.84861 0.85721 Alpha virt. eigenvalues -- 0.86378 0.86837 0.87272 0.88496 0.88898 Alpha virt. eigenvalues -- 0.89482 0.90182 0.90739 0.91196 0.91646 Alpha virt. eigenvalues -- 0.92201 0.92740 0.93324 0.93567 0.93901 Alpha virt. eigenvalues -- 0.94797 0.96335 0.96753 0.97389 0.97953 Alpha virt. eigenvalues -- 0.98540 0.99218 0.99419 1.00240 1.00581 Alpha virt. eigenvalues -- 1.00963 1.01768 1.02026 1.03696 1.04224 Alpha virt. eigenvalues -- 1.04598 1.05718 1.06069 1.06442 1.07210 Alpha virt. eigenvalues -- 1.07556 1.07858 1.09075 1.09958 1.10251 Alpha virt. eigenvalues -- 1.10707 1.11857 1.12761 1.13007 1.14081 Alpha virt. eigenvalues -- 1.14682 1.15062 1.15887 1.16280 1.17347 Alpha virt. eigenvalues -- 1.18083 1.18640 1.19616 1.20094 1.21076 Alpha virt. eigenvalues -- 1.22197 1.22874 1.23849 1.23873 1.24944 Alpha virt. eigenvalues -- 1.25208 1.26676 1.27493 1.28773 1.29896 Alpha virt. eigenvalues -- 1.30097 1.30809 1.31318 1.32454 1.33083 Alpha virt. eigenvalues -- 1.33790 1.34510 1.35471 1.37240 1.38366 Alpha virt. eigenvalues -- 1.39280 1.39595 1.39796 1.41784 1.42299 Alpha virt. eigenvalues -- 1.43059 1.43827 1.44353 1.45790 1.45903 Alpha virt. eigenvalues -- 1.46548 1.47078 1.48143 1.48764 1.49841 Alpha virt. eigenvalues -- 1.50166 1.50321 1.51738 1.52705 1.54152 Alpha virt. eigenvalues -- 1.54553 1.55336 1.56722 1.57162 1.57246 Alpha virt. eigenvalues -- 1.57881 1.58648 1.59646 1.59847 1.60456 Alpha virt. eigenvalues -- 1.61047 1.62783 1.63683 1.64049 1.64569 Alpha virt. eigenvalues -- 1.64791 1.66357 1.66890 1.67523 1.68239 Alpha virt. eigenvalues -- 1.69070 1.69573 1.69663 1.70744 1.71615 Alpha virt. eigenvalues -- 1.72495 1.73870 1.74923 1.75843 1.76844 Alpha virt. eigenvalues -- 1.76983 1.77456 1.79272 1.79292 1.80254 Alpha virt. eigenvalues -- 1.80903 1.82553 1.83371 1.83974 1.84406 Alpha virt. eigenvalues -- 1.85656 1.86329 1.87136 1.88495 1.89377 Alpha virt. eigenvalues -- 1.90196 1.91180 1.92328 1.93289 1.93491 Alpha virt. eigenvalues -- 1.94484 1.95983 1.97053 1.97639 1.99047 Alpha virt. eigenvalues -- 1.99609 2.01296 2.02536 2.03017 2.05259 Alpha virt. eigenvalues -- 2.05556 2.06234 2.07189 2.09203 2.09692 Alpha virt. eigenvalues -- 2.09955 2.10775 2.12170 2.13622 2.13733 Alpha virt. eigenvalues -- 2.14512 2.15109 2.16416 2.16825 2.18531 Alpha virt. eigenvalues -- 2.19432 2.20645 2.21588 2.22403 2.23751 Alpha virt. eigenvalues -- 2.24112 2.25333 2.26876 2.28400 2.29490 Alpha virt. eigenvalues -- 2.30212 2.30942 2.32065 2.33063 2.35165 Alpha virt. eigenvalues -- 2.35863 2.37279 2.38865 2.39290 2.40763 Alpha virt. eigenvalues -- 2.41968 2.42571 2.45543 2.45973 2.47518 Alpha virt. eigenvalues -- 2.48013 2.50680 2.52470 2.52959 2.56447 Alpha virt. eigenvalues -- 2.57276 2.58837 2.59740 2.61913 2.63816 Alpha virt. eigenvalues -- 2.65167 2.67009 2.67694 2.69074 2.70035 Alpha virt. eigenvalues -- 2.73384 2.75031 2.76011 2.78434 2.78742 Alpha virt. eigenvalues -- 2.81011 2.83401 2.86308 2.87838 2.89855 Alpha virt. eigenvalues -- 2.91744 2.94383 2.94648 2.95935 2.99608 Alpha virt. eigenvalues -- 3.01265 3.02880 3.03662 3.06238 3.08281 Alpha virt. eigenvalues -- 3.10755 3.11275 3.16968 3.18287 3.19507 Alpha virt. eigenvalues -- 3.21748 3.21920 3.23307 3.26041 3.27247 Alpha virt. eigenvalues -- 3.27490 3.28371 3.30110 3.33213 3.33927 Alpha virt. eigenvalues -- 3.35867 3.38495 3.39126 3.40217 3.40642 Alpha virt. eigenvalues -- 3.43361 3.44734 3.45277 3.46388 3.47472 Alpha virt. eigenvalues -- 3.49026 3.50150 3.50819 3.53057 3.53709 Alpha virt. eigenvalues -- 3.53946 3.55578 3.58646 3.61060 3.61705 Alpha virt. eigenvalues -- 3.62181 3.63674 3.64582 3.65778 3.66278 Alpha virt. eigenvalues -- 3.66746 3.67823 3.70465 3.71153 3.72569 Alpha virt. eigenvalues -- 3.73037 3.74176 3.75977 3.77194 3.77536 Alpha virt. eigenvalues -- 3.78915 3.80298 3.82422 3.83861 3.84054 Alpha virt. eigenvalues -- 3.84923 3.87445 3.87934 3.89744 3.92360 Alpha virt. eigenvalues -- 3.93188 3.94248 3.96185 3.97329 3.98811 Alpha virt. eigenvalues -- 4.02040 4.02560 4.03593 4.03927 4.04556 Alpha virt. eigenvalues -- 4.05825 4.06341 4.07843 4.08672 4.10742 Alpha virt. eigenvalues -- 4.12166 4.13809 4.14880 4.16255 4.17558 Alpha virt. eigenvalues -- 4.19050 4.21005 4.22585 4.24329 4.24679 Alpha virt. eigenvalues -- 4.25763 4.28099 4.29117 4.30842 4.31811 Alpha virt. eigenvalues -- 4.33971 4.35345 4.35618 4.38006 4.41060 Alpha virt. eigenvalues -- 4.42143 4.43569 4.44992 4.47705 4.48486 Alpha virt. eigenvalues -- 4.49249 4.51284 4.52356 4.53189 4.56270 Alpha virt. eigenvalues -- 4.57348 4.58260 4.58791 4.60884 4.62606 Alpha virt. eigenvalues -- 4.63387 4.65028 4.66353 4.68108 4.69196 Alpha virt. eigenvalues -- 4.70296 4.71756 4.73826 4.76057 4.77731 Alpha virt. eigenvalues -- 4.79742 4.83560 4.84522 4.86370 4.87563 Alpha virt. eigenvalues -- 4.89382 4.91048 4.91720 4.93282 4.93546 Alpha virt. eigenvalues -- 4.97125 4.98576 4.99483 5.01713 5.04086 Alpha virt. eigenvalues -- 5.04502 5.06617 5.07029 5.08826 5.09701 Alpha virt. eigenvalues -- 5.10421 5.12874 5.13927 5.15142 5.16184 Alpha virt. eigenvalues -- 5.17217 5.18820 5.20816 5.22974 5.26296 Alpha virt. eigenvalues -- 5.27644 5.28950 5.30256 5.31636 5.34910 Alpha virt. eigenvalues -- 5.37430 5.40133 5.40983 5.41480 5.44794 Alpha virt. eigenvalues -- 5.49020 5.50536 5.50728 5.53423 5.55587 Alpha virt. eigenvalues -- 5.59587 5.61633 5.64668 5.67188 5.69983 Alpha virt. eigenvalues -- 5.72282 5.74227 5.76590 5.83070 5.87435 Alpha virt. eigenvalues -- 5.90068 5.91382 5.92246 5.95464 5.95765 Alpha virt. eigenvalues -- 5.98661 6.00437 6.01864 6.05606 6.09488 Alpha virt. eigenvalues -- 6.12174 6.19278 6.25021 6.27109 6.28582 Alpha virt. eigenvalues -- 6.30793 6.32471 6.36011 6.38475 6.42694 Alpha virt. eigenvalues -- 6.43423 6.47121 6.50507 6.51668 6.53842 Alpha virt. eigenvalues -- 6.56780 6.57003 6.61103 6.63527 6.64495 Alpha virt. eigenvalues -- 6.65337 6.67188 6.68591 6.71966 6.75787 Alpha virt. eigenvalues -- 6.77786 6.80984 6.81826 6.84609 6.86342 Alpha virt. eigenvalues -- 6.91029 6.92369 6.96285 6.96408 6.99800 Alpha virt. eigenvalues -- 7.03742 7.06271 7.08411 7.13041 7.14106 Alpha virt. eigenvalues -- 7.16555 7.20319 7.23325 7.25896 7.32901 Alpha virt. eigenvalues -- 7.38663 7.43960 7.47755 7.59086 7.68559 Alpha virt. eigenvalues -- 7.76042 7.83845 7.93738 8.14473 8.28811 Alpha virt. eigenvalues -- 8.31439 13.40198 14.64052 15.31466 15.36346 Alpha virt. eigenvalues -- 17.20790 17.26995 17.66172 17.96026 19.01743 Beta occ. eigenvalues -- -19.36454 -19.32007 -19.31758 -19.30958 -10.36724 Beta occ. eigenvalues -- -10.35891 -10.30669 -10.29001 -10.28767 -1.26579 Beta occ. eigenvalues -- -1.22749 -1.02997 -0.95669 -0.88440 -0.85561 Beta occ. eigenvalues -- -0.78322 -0.72578 -0.67895 -0.63000 -0.60756 Beta occ. eigenvalues -- -0.58964 -0.56942 -0.56234 -0.54054 -0.51049 Beta occ. eigenvalues -- -0.50394 -0.49593 -0.48684 -0.47303 -0.46114 Beta occ. eigenvalues -- -0.44274 -0.43639 -0.42394 -0.40101 -0.36394 Beta occ. eigenvalues -- -0.35219 Beta virt. eigenvalues -- -0.03764 0.02874 0.03410 0.03846 0.04095 Beta virt. eigenvalues -- 0.05266 0.05549 0.05983 0.06267 0.06665 Beta virt. eigenvalues -- 0.07685 0.08193 0.08922 0.10708 0.10854 Beta virt. eigenvalues -- 0.11113 0.11580 0.11805 0.12140 0.12602 Beta virt. eigenvalues -- 0.12971 0.13736 0.13854 0.14773 0.15027 Beta virt. eigenvalues -- 0.15367 0.15793 0.15914 0.16486 0.16887 Beta virt. eigenvalues -- 0.18037 0.18179 0.18477 0.19304 0.19977 Beta virt. eigenvalues -- 0.20568 0.21143 0.21280 0.21902 0.22625 Beta virt. eigenvalues -- 0.23285 0.23372 0.23689 0.24250 0.24812 Beta virt. eigenvalues -- 0.25289 0.25476 0.26219 0.26568 0.27656 Beta virt. eigenvalues -- 0.28176 0.28604 0.29264 0.29484 0.29764 Beta virt. eigenvalues -- 0.30561 0.31327 0.31823 0.32070 0.32512 Beta virt. eigenvalues -- 0.32872 0.33379 0.34164 0.34639 0.35251 Beta virt. eigenvalues -- 0.35602 0.36013 0.36378 0.37177 0.37453 Beta virt. eigenvalues -- 0.37659 0.38123 0.38633 0.38871 0.39254 Beta virt. eigenvalues -- 0.39548 0.40161 0.40573 0.40945 0.41774 Beta virt. eigenvalues -- 0.41880 0.42530 0.43058 0.43308 0.43845 Beta virt. eigenvalues -- 0.44014 0.44950 0.45284 0.45861 0.46103 Beta virt. eigenvalues -- 0.46830 0.47350 0.48117 0.48178 0.48947 Beta virt. eigenvalues -- 0.49525 0.50971 0.51137 0.51605 0.51924 Beta virt. eigenvalues -- 0.52433 0.52844 0.53872 0.54152 0.54438 Beta virt. eigenvalues -- 0.55275 0.56193 0.56705 0.57406 0.57785 Beta virt. eigenvalues -- 0.58232 0.58858 0.59649 0.60199 0.61021 Beta virt. eigenvalues -- 0.61455 0.62255 0.62952 0.63098 0.64308 Beta virt. eigenvalues -- 0.64863 0.64962 0.66297 0.67376 0.68054 Beta virt. eigenvalues -- 0.69144 0.70857 0.71175 0.71966 0.72429 Beta virt. eigenvalues -- 0.73283 0.74059 0.74480 0.75381 0.76244 Beta virt. eigenvalues -- 0.76708 0.77232 0.77758 0.78550 0.79323 Beta virt. eigenvalues -- 0.79700 0.80046 0.80689 0.81331 0.81782 Beta virt. eigenvalues -- 0.82347 0.82543 0.83773 0.84845 0.84944 Beta virt. eigenvalues -- 0.85812 0.86404 0.86880 0.87452 0.88535 Beta virt. eigenvalues -- 0.88927 0.89531 0.90292 0.90799 0.91255 Beta virt. eigenvalues -- 0.91700 0.92361 0.92809 0.93328 0.93691 Beta virt. eigenvalues -- 0.94043 0.94874 0.96414 0.96884 0.97413 Beta virt. eigenvalues -- 0.97965 0.98610 0.99288 0.99435 1.00277 Beta virt. eigenvalues -- 1.00695 1.00980 1.01868 1.02121 1.03747 Beta virt. eigenvalues -- 1.04249 1.04746 1.05764 1.06196 1.06465 Beta virt. eigenvalues -- 1.07256 1.07566 1.07893 1.09136 1.10012 Beta virt. eigenvalues -- 1.10282 1.10822 1.11884 1.12785 1.13041 Beta virt. eigenvalues -- 1.14146 1.14744 1.15105 1.15938 1.16369 Beta virt. eigenvalues -- 1.17387 1.18142 1.18701 1.19708 1.20133 Beta virt. eigenvalues -- 1.21116 1.22255 1.22908 1.23873 1.23912 Beta virt. eigenvalues -- 1.24995 1.25290 1.26698 1.27505 1.28847 Beta virt. eigenvalues -- 1.29947 1.30136 1.30841 1.31372 1.32511 Beta virt. eigenvalues -- 1.33129 1.33942 1.34622 1.35619 1.37280 Beta virt. eigenvalues -- 1.38460 1.39375 1.39662 1.39840 1.41834 Beta virt. eigenvalues -- 1.42443 1.43141 1.43847 1.44419 1.45849 Beta virt. eigenvalues -- 1.45985 1.46718 1.47172 1.48174 1.48903 Beta virt. eigenvalues -- 1.49994 1.50260 1.50596 1.51818 1.52795 Beta virt. eigenvalues -- 1.54227 1.54591 1.55433 1.56740 1.57189 Beta virt. eigenvalues -- 1.57319 1.57959 1.58670 1.59684 1.59953 Beta virt. eigenvalues -- 1.60517 1.61073 1.62856 1.63706 1.64108 Beta virt. eigenvalues -- 1.64633 1.64985 1.66464 1.66932 1.67587 Beta virt. eigenvalues -- 1.68280 1.69138 1.69608 1.69774 1.70833 Beta virt. eigenvalues -- 1.71685 1.72546 1.73927 1.75014 1.75955 Beta virt. eigenvalues -- 1.76895 1.77192 1.77509 1.79325 1.79411 Beta virt. eigenvalues -- 1.80334 1.81002 1.82590 1.83407 1.84026 Beta virt. eigenvalues -- 1.84488 1.85778 1.86396 1.87192 1.88590 Beta virt. eigenvalues -- 1.89456 1.90376 1.91225 1.92570 1.93443 Beta virt. eigenvalues -- 1.93535 1.94555 1.96239 1.97233 1.97822 Beta virt. eigenvalues -- 1.99157 1.99748 2.01412 2.02622 2.03368 Beta virt. eigenvalues -- 2.05531 2.05724 2.06391 2.07287 2.09483 Beta virt. eigenvalues -- 2.09827 2.10189 2.10958 2.12281 2.13828 Beta virt. eigenvalues -- 2.14204 2.14885 2.15255 2.16553 2.17038 Beta virt. eigenvalues -- 2.18952 2.20036 2.20847 2.21950 2.22850 Beta virt. eigenvalues -- 2.23927 2.24441 2.25909 2.27078 2.28651 Beta virt. eigenvalues -- 2.29791 2.30367 2.31419 2.32276 2.33588 Beta virt. eigenvalues -- 2.35594 2.36112 2.37674 2.39263 2.39436 Beta virt. eigenvalues -- 2.41008 2.42427 2.42825 2.45715 2.46316 Beta virt. eigenvalues -- 2.47660 2.48306 2.51154 2.52766 2.53120 Beta virt. eigenvalues -- 2.56732 2.57456 2.59063 2.59911 2.62075 Beta virt. eigenvalues -- 2.64099 2.65637 2.67280 2.68052 2.69273 Beta virt. eigenvalues -- 2.70204 2.73618 2.75567 2.76249 2.78606 Beta virt. eigenvalues -- 2.78967 2.81328 2.83523 2.86438 2.87975 Beta virt. eigenvalues -- 2.90023 2.91977 2.94556 2.94927 2.96129 Beta virt. eigenvalues -- 2.99988 3.01735 3.03241 3.03876 3.06373 Beta virt. eigenvalues -- 3.08461 3.11017 3.11450 3.17135 3.18364 Beta virt. eigenvalues -- 3.19620 3.21878 3.22230 3.23829 3.26108 Beta virt. eigenvalues -- 3.27380 3.27614 3.28460 3.30242 3.33662 Beta virt. eigenvalues -- 3.34309 3.36216 3.38584 3.39295 3.40480 Beta virt. eigenvalues -- 3.40718 3.43630 3.44779 3.45369 3.46577 Beta virt. eigenvalues -- 3.47584 3.49086 3.50198 3.50922 3.53159 Beta virt. eigenvalues -- 3.53757 3.53972 3.55606 3.58736 3.61115 Beta virt. eigenvalues -- 3.61817 3.62294 3.63778 3.64654 3.65865 Beta virt. eigenvalues -- 3.66391 3.66846 3.67907 3.70500 3.71191 Beta virt. eigenvalues -- 3.72632 3.73083 3.74214 3.76014 3.77232 Beta virt. eigenvalues -- 3.77565 3.78956 3.80356 3.82473 3.83915 Beta virt. eigenvalues -- 3.84097 3.84989 3.87527 3.88034 3.89789 Beta virt. eigenvalues -- 3.92415 3.93257 3.94318 3.96223 3.97417 Beta virt. eigenvalues -- 3.98846 4.02073 4.02676 4.03642 4.03966 Beta virt. eigenvalues -- 4.04589 4.05871 4.06566 4.07898 4.08728 Beta virt. eigenvalues -- 4.10799 4.12205 4.13854 4.14919 4.16331 Beta virt. eigenvalues -- 4.17684 4.19117 4.21070 4.22663 4.24574 Beta virt. eigenvalues -- 4.24741 4.25833 4.28169 4.29170 4.30988 Beta virt. eigenvalues -- 4.31899 4.34038 4.35412 4.35831 4.38077 Beta virt. eigenvalues -- 4.42023 4.42270 4.43711 4.45040 4.47763 Beta virt. eigenvalues -- 4.48646 4.49421 4.51897 4.52711 4.53446 Beta virt. eigenvalues -- 4.56518 4.57482 4.58629 4.58932 4.61142 Beta virt. eigenvalues -- 4.62705 4.63459 4.66220 4.66436 4.68673 Beta virt. eigenvalues -- 4.69272 4.70408 4.72870 4.74032 4.76259 Beta virt. eigenvalues -- 4.77834 4.80328 4.83717 4.84703 4.86732 Beta virt. eigenvalues -- 4.87823 4.89453 4.91115 4.91943 4.93429 Beta virt. eigenvalues -- 4.93584 4.97353 4.98615 4.99575 5.01753 Beta virt. eigenvalues -- 5.04136 5.04698 5.06660 5.07133 5.08872 Beta virt. eigenvalues -- 5.09833 5.10549 5.12939 5.13986 5.15176 Beta virt. eigenvalues -- 5.16259 5.17248 5.18870 5.20874 5.22994 Beta virt. eigenvalues -- 5.26393 5.27733 5.29000 5.30327 5.31677 Beta virt. eigenvalues -- 5.34977 5.37503 5.40218 5.41010 5.41527 Beta virt. eigenvalues -- 5.44909 5.49088 5.50616 5.50807 5.53488 Beta virt. eigenvalues -- 5.55643 5.59662 5.61715 5.64709 5.67292 Beta virt. eigenvalues -- 5.70099 5.72300 5.74741 5.76818 5.83157 Beta virt. eigenvalues -- 5.87878 5.90456 5.91460 5.92359 5.95593 Beta virt. eigenvalues -- 5.96153 5.99904 6.01562 6.02514 6.06369 Beta virt. eigenvalues -- 6.09690 6.12243 6.20159 6.26290 6.28617 Beta virt. eigenvalues -- 6.29538 6.32094 6.34311 6.37788 6.39840 Beta virt. eigenvalues -- 6.43052 6.43627 6.47188 6.50991 6.53339 Beta virt. eigenvalues -- 6.55145 6.56934 6.58403 6.61559 6.64693 Beta virt. eigenvalues -- 6.65550 6.65959 6.68133 6.70031 6.73180 Beta virt. eigenvalues -- 6.76101 6.78515 6.83009 6.85222 6.87266 Beta virt. eigenvalues -- 6.88602 6.92358 6.92503 6.96507 6.99623 Beta virt. eigenvalues -- 7.00702 7.05607 7.06650 7.09025 7.14861 Beta virt. eigenvalues -- 7.16489 7.17541 7.21502 7.23636 7.28097 Beta virt. eigenvalues -- 7.34004 7.39565 7.45525 7.48989 7.59589 Beta virt. eigenvalues -- 7.68661 7.76595 7.84572 7.94948 8.14485 Beta virt. eigenvalues -- 8.29605 8.31673 13.42999 14.64169 15.31492 Beta virt. eigenvalues -- 15.37576 17.20809 17.27008 17.66166 17.96033 Beta virt. eigenvalues -- 19.01775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419963 0.298933 0.009801 -0.078207 0.085996 0.042391 2 C 0.298933 6.251042 0.316092 0.564351 -0.396211 -0.248070 3 H 0.009801 0.316092 0.416033 -0.053579 0.037776 0.021628 4 H -0.078207 0.564351 -0.053579 0.601031 -0.173794 -0.110635 5 C 0.085996 -0.396211 0.037776 -0.173794 6.225040 0.498630 6 H 0.042391 -0.248070 0.021628 -0.110635 0.498630 0.844061 7 C -0.017216 0.074589 -0.013368 0.018261 -0.294856 -0.166563 8 H 0.000430 -0.001495 -0.026337 0.005128 -0.193852 -0.021101 9 C -0.000152 0.006880 0.006463 0.003116 0.053345 -0.054829 10 H -0.020496 0.018107 -0.002465 0.005974 -0.037221 -0.006872 11 H -0.005640 0.028883 -0.005805 0.007849 -0.077952 -0.055383 12 C 0.000612 -0.008994 0.000292 -0.001511 0.005959 0.008412 13 H -0.000180 -0.000153 -0.000126 0.000026 0.008638 0.000050 14 H 0.000177 0.000135 0.000607 -0.000086 0.005158 0.000426 15 H 0.000035 -0.000336 -0.000055 -0.000163 -0.002147 -0.000018 16 O -0.008233 0.097070 0.001882 0.044487 -0.143977 -0.026657 17 O 0.006221 0.039377 0.005460 -0.056679 -0.111855 0.063823 18 H -0.001727 -0.011526 0.000345 0.002304 -0.006735 0.019513 19 O 0.002348 0.010127 0.005086 -0.002144 0.045260 0.036877 20 O -0.001603 -0.003018 -0.001728 0.000972 0.055519 -0.020934 7 8 9 10 11 12 1 H -0.017216 0.000430 -0.000152 -0.020496 -0.005640 0.000612 2 C 0.074589 -0.001495 0.006880 0.018107 0.028883 -0.008994 3 H -0.013368 -0.026337 0.006463 -0.002465 -0.005805 0.000292 4 H 0.018261 0.005128 0.003116 0.005974 0.007849 -0.001511 5 C -0.294856 -0.193852 0.053345 -0.037221 -0.077952 0.005959 6 H -0.166563 -0.021101 -0.054829 -0.006872 -0.055383 0.008412 7 C 6.429352 0.227192 -0.385148 -0.035909 -0.112912 0.067435 8 H 0.227192 0.660206 -0.038013 0.021722 0.020240 -0.022200 9 C -0.385148 -0.038013 6.058353 0.331410 0.467119 -0.012921 10 H -0.035909 0.021722 0.331410 0.496339 -0.034561 -0.067612 11 H -0.112912 0.020240 0.467119 -0.034561 0.561269 -0.074949 12 C 0.067435 -0.022200 -0.012921 -0.067612 -0.074949 5.997850 13 H -0.031378 -0.004211 -0.001434 0.008463 -0.008035 0.364236 14 H 0.001302 -0.013297 0.012866 -0.007015 -0.011117 0.400973 15 H -0.001570 0.001876 -0.024670 -0.006164 0.011224 0.416004 16 O -0.075351 0.025627 0.003166 -0.000403 0.001721 -0.000239 17 O -0.042764 -0.010559 -0.000750 -0.000076 -0.001224 -0.000481 18 H 0.010713 -0.000303 -0.000390 0.000229 0.000008 -0.000054 19 O -0.284677 0.046238 0.030959 -0.004267 0.007527 -0.012075 20 O -0.170902 -0.013833 0.014840 0.011367 0.041993 -0.005501 13 14 15 16 17 18 1 H -0.000180 0.000177 0.000035 -0.008233 0.006221 -0.001727 2 C -0.000153 0.000135 -0.000336 0.097070 0.039377 -0.011526 3 H -0.000126 0.000607 -0.000055 0.001882 0.005460 0.000345 4 H 0.000026 -0.000086 -0.000163 0.044487 -0.056679 0.002304 5 C 0.008638 0.005158 -0.002147 -0.143977 -0.111855 -0.006735 6 H 0.000050 0.000426 -0.000018 -0.026657 0.063823 0.019513 7 C -0.031378 0.001302 -0.001570 -0.075351 -0.042764 0.010713 8 H -0.004211 -0.013297 0.001876 0.025627 -0.010559 -0.000303 9 C -0.001434 0.012866 -0.024670 0.003166 -0.000750 -0.000390 10 H 0.008463 -0.007015 -0.006164 -0.000403 -0.000076 0.000229 11 H -0.008035 -0.011117 0.011224 0.001721 -0.001224 0.000008 12 C 0.364236 0.400973 0.416004 -0.000239 -0.000481 -0.000054 13 H 0.347653 0.010663 -0.004588 0.000128 -0.000161 -0.000036 14 H 0.010663 0.355583 -0.006914 0.000386 0.000059 0.000026 15 H -0.004588 -0.006914 0.360039 -0.000158 -0.000011 -0.000015 16 O 0.000128 0.000386 -0.000158 8.707178 -0.142954 0.020184 17 O -0.000161 0.000059 -0.000011 -0.142954 8.408443 0.180918 18 H -0.000036 0.000026 -0.000015 0.020184 0.180918 0.599857 19 O 0.000604 -0.004911 0.002837 -0.022174 0.004141 -0.001753 20 O 0.013635 -0.001191 0.000245 0.006349 0.000981 -0.000598 19 20 1 H 0.002348 -0.001603 2 C 0.010127 -0.003018 3 H 0.005086 -0.001728 4 H -0.002144 0.000972 5 C 0.045260 0.055519 6 H 0.036877 -0.020934 7 C -0.284677 -0.170902 8 H 0.046238 -0.013833 9 C 0.030959 0.014840 10 H -0.004267 0.011367 11 H 0.007527 0.041993 12 C -0.012075 -0.005501 13 H 0.000604 0.013635 14 H -0.004911 -0.001191 15 H 0.002837 0.000245 16 O -0.022174 0.006349 17 O 0.004141 0.000981 18 H -0.001753 -0.000598 19 O 8.673373 -0.251994 20 O -0.251994 8.722699 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001852 -0.001244 0.001128 -0.004527 -0.002284 0.003455 2 C -0.001244 -0.010087 -0.000158 0.004404 0.023019 0.005121 3 H 0.001128 -0.000158 0.001872 -0.003751 -0.003245 0.002215 4 H -0.004527 0.004404 -0.003751 0.019785 -0.001129 -0.010589 5 C -0.002284 0.023019 -0.003245 -0.001129 0.010733 -0.042988 6 H 0.003455 0.005121 0.002215 -0.010589 -0.042988 0.019755 7 C 0.002007 -0.004699 0.001083 -0.000414 0.019704 0.006726 8 H 0.000176 -0.004055 0.000570 -0.000902 0.002246 0.004358 9 C -0.002281 -0.007950 -0.002245 0.001964 0.012996 0.001467 10 H 0.001629 0.003747 0.002489 -0.002168 -0.010189 0.008336 11 H -0.001077 -0.006957 -0.000961 0.001305 0.016009 -0.003081 12 C 0.000255 -0.001119 0.000100 -0.000259 -0.000077 0.000208 13 H -0.000024 0.000034 -0.000005 0.000036 0.001068 0.000288 14 H -0.000029 -0.000341 -0.000066 0.000031 0.000072 -0.000288 15 H 0.000075 -0.000200 0.000052 -0.000096 0.000095 0.000315 16 O 0.000758 -0.003472 0.001195 -0.003690 0.003193 0.007149 17 O -0.000159 0.000801 -0.000294 0.001177 0.000423 -0.002936 18 H -0.000017 -0.000370 -0.000003 -0.000146 0.000477 0.000734 19 O -0.000022 0.001206 0.000325 -0.000584 -0.028029 0.004721 20 O 0.000009 0.001226 -0.000031 0.000573 0.009795 -0.012827 7 8 9 10 11 12 1 H 0.002007 0.000176 -0.002281 0.001629 -0.001077 0.000255 2 C -0.004699 -0.004055 -0.007950 0.003747 -0.006957 -0.001119 3 H 0.001083 0.000570 -0.002245 0.002489 -0.000961 0.000100 4 H -0.000414 -0.000902 0.001964 -0.002168 0.001305 -0.000259 5 C 0.019704 0.002246 0.012996 -0.010189 0.016009 -0.000077 6 H 0.006726 0.004358 0.001467 0.008336 -0.003081 0.000208 7 C -0.072204 -0.013606 0.016439 -0.013677 0.011155 0.002692 8 H -0.013606 0.002426 0.001744 0.006874 -0.002186 -0.002563 9 C 0.016439 0.001744 0.031276 -0.021626 0.001560 -0.005565 10 H -0.013677 0.006874 -0.021626 0.076906 -0.027681 -0.020378 11 H 0.011155 -0.002186 0.001560 -0.027681 0.007476 0.008777 12 C 0.002692 -0.002563 -0.005565 -0.020378 0.008777 0.012740 13 H 0.002223 0.000569 0.000968 0.003579 -0.003203 -0.001983 14 H -0.000220 -0.001398 0.000670 -0.006029 0.002799 0.001398 15 H 0.001336 -0.000042 -0.001473 -0.001433 -0.001671 0.002872 16 O -0.004138 -0.000661 -0.001476 0.000319 -0.000690 0.000079 17 O 0.001343 0.000105 0.000480 -0.000072 0.000191 -0.000067 18 H -0.000606 -0.000052 -0.000088 -0.000021 -0.000011 0.000003 19 O 0.026718 0.008260 -0.012426 -0.009024 0.005004 0.005580 20 O 0.013329 0.001270 -0.008166 0.006278 -0.010178 -0.002200 13 14 15 16 17 18 1 H -0.000024 -0.000029 0.000075 0.000758 -0.000159 -0.000017 2 C 0.000034 -0.000341 -0.000200 -0.003472 0.000801 -0.000370 3 H -0.000005 -0.000066 0.000052 0.001195 -0.000294 -0.000003 4 H 0.000036 0.000031 -0.000096 -0.003690 0.001177 -0.000146 5 C 0.001068 0.000072 0.000095 0.003193 0.000423 0.000477 6 H 0.000288 -0.000288 0.000315 0.007149 -0.002936 0.000734 7 C 0.002223 -0.000220 0.001336 -0.004138 0.001343 -0.000606 8 H 0.000569 -0.001398 -0.000042 -0.000661 0.000105 -0.000052 9 C 0.000968 0.000670 -0.001473 -0.001476 0.000480 -0.000088 10 H 0.003579 -0.006029 -0.001433 0.000319 -0.000072 -0.000021 11 H -0.003203 0.002799 -0.001671 -0.000690 0.000191 -0.000011 12 C -0.001983 0.001398 0.002872 0.000079 -0.000067 0.000003 13 H 0.001586 -0.001457 -0.000549 -0.000036 0.000009 -0.000001 14 H -0.001457 0.002573 0.000971 -0.000016 0.000006 0.000001 15 H -0.000549 0.000971 -0.000663 0.000036 -0.000012 -0.000001 16 O -0.000036 -0.000016 0.000036 0.002666 -0.001158 0.000071 17 O 0.000009 0.000006 -0.000012 -0.001158 0.000977 -0.000192 18 H -0.000001 0.000001 -0.000001 0.000071 -0.000192 0.000115 19 O -0.005452 0.002946 -0.000390 0.001887 -0.001901 0.000372 20 O 0.002197 -0.001187 0.000037 -0.000425 0.000673 0.000073 19 20 1 H -0.000022 0.000009 2 C 0.001206 0.001226 3 H 0.000325 -0.000031 4 H -0.000584 0.000573 5 C -0.028029 0.009795 6 H 0.004721 -0.012827 7 C 0.026718 0.013329 8 H 0.008260 0.001270 9 C -0.012426 -0.008166 10 H -0.009024 0.006278 11 H 0.005004 -0.010178 12 C 0.005580 -0.002200 13 H -0.005452 0.002197 14 H 0.002946 -0.001187 15 H -0.000390 0.000037 16 O 0.001887 -0.000425 17 O -0.001901 0.000673 18 H 0.000372 0.000073 19 O 0.455436 -0.164020 20 O -0.164020 0.868664 Mulliken charges and spin densities: 1 2 1 H 0.266548 -0.000320 2 C -1.035780 -0.001094 3 H 0.281999 0.000272 4 H 0.223297 0.001022 5 C 0.417279 0.011892 6 H 0.175251 -0.007861 7 C 0.803770 -0.004810 8 H 0.336541 0.003135 9 C -0.470209 0.006268 10 H 0.329448 -0.002141 11 H 0.239745 -0.003420 12 C -1.055235 0.000493 13 H 0.296208 -0.000153 14 H 0.256173 0.000436 15 H 0.254547 -0.000739 16 O -0.488032 0.001591 17 O -0.341909 -0.000606 18 H 0.189042 0.000339 19 O -0.281382 0.290606 20 O -0.397299 0.705091 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.263937 -0.000121 5 C 0.592530 0.004031 7 C 1.140311 -0.001675 9 C 0.098984 0.000707 12 C -0.248308 0.000037 16 O -0.488032 0.001591 17 O -0.152867 -0.000267 19 O -0.281382 0.290606 20 O -0.397299 0.705091 Electronic spatial extent (au): = 1454.7184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6646 Y= 2.0106 Z= 0.4116 Tot= 2.1572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5540 YY= -55.1656 ZZ= -55.4128 XY= -6.4913 XZ= 3.0917 YZ= 0.4741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4901 YY= -0.1215 ZZ= -0.3687 XY= -6.4913 XZ= 3.0917 YZ= 0.4741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8642 YYY= -7.9318 ZZZ= -1.6828 XYY= 18.4530 XXY= -17.1222 XXZ= 6.4757 XZZ= 1.5688 YZZ= -1.7423 YYZ= -1.6569 XYZ= -2.1502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1190.0795 YYYY= -482.0193 ZZZZ= -152.5850 XXXY= -54.1217 XXXZ= 5.2112 YYYX= -23.5704 YYYZ= 1.4979 ZZZX= -2.5782 ZZZY= -4.0067 XXYY= -243.7845 XXZZ= -232.2484 YYZZ= -106.0544 XXYZ= -0.8593 YYXZ= 0.4464 ZZXY= -1.8087 N-N= 4.994838731403D+02 E-N=-2.165689867231D+03 KE= 4.946815685763D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03407 0.01216 0.01136 2 C(13) -0.00094 -1.05188 -0.37534 -0.35087 3 H(1) 0.00017 0.74966 0.26750 0.25006 4 H(1) 0.00031 1.37527 0.49073 0.45874 5 C(13) 0.00214 2.40343 0.85760 0.80170 6 H(1) -0.00013 -0.58438 -0.20852 -0.19493 7 C(13) -0.00991 -11.14496 -3.97680 -3.71756 8 H(1) -0.00034 -1.54159 -0.55008 -0.51422 9 C(13) 0.00313 3.51747 1.25512 1.17330 10 H(1) -0.00040 -1.76657 -0.63036 -0.58927 11 H(1) -0.00007 -0.30811 -0.10994 -0.10277 12 C(13) -0.00067 -0.75539 -0.26954 -0.25197 13 H(1) 0.00002 0.07376 0.02632 0.02460 14 H(1) 0.00000 -0.00041 -0.00015 -0.00014 15 H(1) 0.00000 -0.00376 -0.00134 -0.00125 16 O(17) -0.00013 0.08096 0.02889 0.02701 17 O(17) 0.00064 -0.38631 -0.13784 -0.12886 18 H(1) 0.00004 0.17495 0.06243 0.05836 19 O(17) 0.04073 -24.69102 -8.81037 -8.23604 20 O(17) 0.03862 -23.41010 -8.35331 -7.80877 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001171 0.002726 -0.001555 2 Atom -0.000107 0.001857 -0.001749 3 Atom -0.000784 0.002162 -0.001378 4 Atom 0.000296 0.001031 -0.001327 5 Atom 0.008427 -0.004584 -0.003843 6 Atom 0.002150 0.003153 -0.005303 7 Atom -0.007532 0.013846 -0.006314 8 Atom -0.006427 0.007199 -0.000772 9 Atom -0.004255 0.007148 -0.002893 10 Atom -0.003057 0.006085 -0.003028 11 Atom -0.006073 0.009771 -0.003698 12 Atom 0.001908 0.001323 -0.003231 13 Atom 0.008356 -0.003746 -0.004610 14 Atom 0.000330 0.000729 -0.001059 15 Atom 0.001286 0.000704 -0.001990 16 Atom 0.003748 0.003234 -0.006982 17 Atom 0.003108 -0.000798 -0.002311 18 Atom 0.004321 -0.002170 -0.002151 19 Atom 1.546024 -0.683331 -0.862693 20 Atom 2.867394 -1.349854 -1.517540 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001528 0.000329 0.000883 2 Atom 0.002430 0.000163 -0.000030 3 Atom 0.001595 -0.000391 -0.000807 4 Atom 0.001976 0.000161 0.000200 5 Atom 0.008346 0.015239 -0.000302 6 Atom 0.012195 0.003993 0.002891 7 Atom 0.003685 -0.001099 -0.004113 8 Atom 0.002338 -0.001967 -0.011508 9 Atom -0.012166 -0.010823 0.007968 10 Atom -0.001067 -0.000450 -0.000369 11 Atom -0.005760 -0.001702 0.004680 12 Atom -0.006067 0.001366 -0.001537 13 Atom -0.006504 0.002921 -0.001796 14 Atom -0.003343 0.002296 -0.002411 15 Atom -0.002992 0.000316 -0.000288 16 Atom 0.009120 -0.002887 -0.003441 17 Atom 0.000668 -0.000705 -0.000255 18 Atom 0.000565 -0.000625 -0.000150 19 Atom -0.430653 -0.059521 0.015878 20 Atom -0.800059 -0.092712 0.032126 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.930 -0.332 -0.310 -0.4657 -0.0157 0.8848 1 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 0.8245 -0.3709 0.4273 Bcc 0.0034 1.831 0.653 0.611 0.3215 0.9285 0.1857 Baa -0.0019 -0.255 -0.091 -0.085 -0.5872 0.3855 0.7117 2 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 0.5850 -0.4056 0.7023 Bcc 0.0035 0.469 0.167 0.157 0.5594 0.8288 0.0127 Baa -0.0016 -0.839 -0.299 -0.280 0.3972 0.0287 0.9173 3 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 0.8287 -0.4406 -0.3451 Bcc 0.0030 1.623 0.579 0.541 0.3943 0.8972 -0.1988 Baa -0.0013 -0.720 -0.257 -0.240 0.5928 -0.5422 0.5955 4 H(1) Bbb -0.0013 -0.715 -0.255 -0.239 -0.4916 0.3420 0.8008 Bcc 0.0027 1.435 0.512 0.479 0.6379 0.7675 0.0638 Baa -0.0164 -2.205 -0.787 -0.735 -0.5726 0.4213 0.7033 5 C(13) Bbb -0.0041 -0.557 -0.199 -0.186 0.0272 0.8671 -0.4973 Bcc 0.0206 2.762 0.985 0.921 0.8194 0.2657 0.5080 Baa -0.0098 -5.215 -1.861 -1.739 0.7322 -0.6366 -0.2422 6 H(1) Bbb -0.0062 -3.303 -1.179 -1.102 0.0274 -0.3279 0.9443 Bcc 0.0160 8.518 3.039 2.841 0.6805 0.6981 0.2227 Baa -0.0083 -1.112 -0.397 -0.371 0.9416 -0.0968 0.3226 7 C(13) Bbb -0.0070 -0.940 -0.336 -0.314 -0.2934 0.2346 0.9267 Bcc 0.0153 2.052 0.732 0.685 0.1654 0.9673 -0.1925 Baa -0.0090 -4.798 -1.712 -1.601 0.1118 0.5649 0.8175 8 H(1) Bbb -0.0068 -3.637 -1.298 -1.213 0.9844 -0.1753 -0.0135 Bcc 0.0158 8.435 3.010 2.814 0.1357 0.8063 -0.5757 Baa -0.0153 -2.050 -0.732 -0.684 0.8023 0.2413 0.5459 9 C(13) Bbb -0.0062 -0.836 -0.298 -0.279 -0.2740 -0.6637 0.6960 Bcc 0.0215 2.886 1.030 0.963 -0.5303 0.7080 0.4664 Baa -0.0036 -1.923 -0.686 -0.641 0.7484 0.1073 0.6545 10 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 -0.6536 -0.0481 0.7553 Bcc 0.0062 3.318 1.184 1.107 -0.1125 0.9931 -0.0342 Baa -0.0080 -4.245 -1.515 -1.416 0.9538 0.2948 0.0573 11 H(1) Bbb -0.0052 -2.754 -0.983 -0.919 0.0315 -0.2878 0.9572 Bcc 0.0131 6.999 2.497 2.334 -0.2987 0.9112 0.2838 Baa -0.0045 -0.602 -0.215 -0.201 0.6555 0.7326 0.1834 12 C(13) Bbb -0.0036 -0.479 -0.171 -0.160 -0.2556 -0.0133 0.9667 Bcc 0.0081 1.082 0.386 0.361 0.7106 -0.6805 0.1786 Baa -0.0067 -3.593 -1.282 -1.199 0.3256 0.8939 0.3080 13 H(1) Bbb -0.0052 -2.749 -0.981 -0.917 -0.3023 -0.2103 0.9297 Bcc 0.0119 6.343 2.263 2.116 0.8959 -0.3959 0.2017 Baa -0.0028 -1.506 -0.537 -0.502 0.7717 0.6141 -0.1653 14 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 -0.1687 0.4484 0.8778 Bcc 0.0056 2.964 1.057 0.989 -0.6132 0.6495 -0.4496 Baa -0.0020 -1.078 -0.385 -0.360 -0.0133 0.0906 0.9958 15 H(1) Bbb -0.0020 -1.073 -0.383 -0.358 0.6740 0.7365 -0.0580 Bcc 0.0040 2.151 0.768 0.718 0.7386 -0.6704 0.0709 Baa -0.0080 0.581 0.207 0.194 0.0223 0.2754 0.9611 16 O(17) Bbb -0.0056 0.402 0.143 0.134 0.7166 -0.6747 0.1768 Bcc 0.0136 -0.983 -0.351 -0.328 0.6971 0.6848 -0.2124 Baa -0.0024 0.175 0.062 0.058 0.1128 0.1088 0.9876 17 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.1790 0.9800 -0.0875 Bcc 0.0033 -0.240 -0.086 -0.080 0.9774 0.1669 -0.1301 Baa -0.0023 -1.233 -0.440 -0.411 0.0037 0.7218 0.6921 18 H(1) Bbb -0.0021 -1.131 -0.404 -0.377 0.1296 -0.6867 0.7153 Bcc 0.0044 2.364 0.844 0.789 0.9916 0.0871 -0.0961 Baa -0.8644 62.549 22.319 20.864 0.0157 -0.0503 0.9986 19 O(17) Bbb -0.7634 55.240 19.711 18.426 0.1843 0.9818 0.0465 Bcc 1.6278 -117.789 -42.030 -39.290 0.9827 -0.1833 -0.0247 Baa -1.5269 110.486 39.424 36.854 -0.0605 -0.4362 0.8978 20 O(17) Bbb -1.4892 107.761 38.452 35.945 0.1713 0.8816 0.4398 Bcc 3.0161 -218.246 -77.876 -72.799 0.9834 -0.1804 -0.0214 --------------------------------------------------------------------------------- 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 0.001699175 -0.002136284 -0.002759519 2 6 -0.000455333 -0.000746624 -0.000123339 3 1 0.000036929 -0.002473404 0.003035965 4 1 -0.003746723 -0.000705075 -0.000865842 5 6 0.002511969 -0.001983148 -0.004365482 6 1 -0.000583475 0.001647682 -0.002464146 7 6 -0.001304743 -0.005271689 0.002028133 8 1 0.000131934 0.000058583 0.003133753 9 6 0.000745032 -0.000575264 -0.000793981 10 1 -0.000347906 -0.003691042 0.000063801 11 1 0.000431068 0.000529245 -0.003663832 12 6 0.000765293 0.000378982 0.000264944 13 1 0.001410068 0.003548931 -0.000165458 14 1 0.000574978 -0.000863982 0.003959310 15 1 0.003248495 -0.002210545 -0.001696991 16 8 0.009066743 0.003028274 0.012264294 17 8 -0.014328677 -0.010290042 -0.006067930 18 1 -0.001440942 0.011881456 -0.000985411 19 8 0.000506075 0.000680837 0.018148682 20 8 0.001080041 0.009193109 -0.018946953 ------------------------------------------------------------------- Cartesian Forces: Max 0.018946953 RMS 0.005349083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021032408 RMS 0.003919496 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 --- 0.00316 0.00324 0.00380 0.00414 0.00570 Eigenvalues --- 0.00614 0.01166 0.03472 0.03632 0.04037 Eigenvalues --- 0.04556 0.04819 0.04909 0.05407 0.05492 Eigenvalues --- 0.05561 0.05800 0.07757 0.07998 0.08426 Eigenvalues --- 0.12270 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16688 0.17530 Eigenvalues --- 0.19456 0.19837 0.21944 0.25000 0.25000 Eigenvalues --- 0.29055 0.29112 0.29502 0.29741 0.33994 Eigenvalues --- 0.34051 0.34061 0.34073 0.34112 0.34131 Eigenvalues --- 0.34172 0.34239 0.34319 0.34397 0.34398 Eigenvalues --- 0.37621 0.39620 0.52345 0.61451 RFO step: Lambda=-3.70277557D-03 EMin= 3.15923634D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03506974 RMS(Int)= 0.00050840 Iteration 2 RMS(Cart)= 0.00045801 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06928 -0.00383 0.00000 -0.01106 -0.01106 2.05822 R2 2.07208 -0.00383 0.00000 -0.01112 -0.01112 2.06095 R3 2.06664 -0.00389 0.00000 -0.01119 -0.01119 2.05545 R4 2.88483 -0.00650 0.00000 -0.02159 -0.02159 2.86324 R5 2.07228 -0.00298 0.00000 -0.00865 -0.00865 2.06363 R6 2.89769 -0.00776 0.00000 -0.02632 -0.02632 2.87137 R7 2.72073 -0.00959 0.00000 -0.02399 -0.02399 2.69674 R8 2.07141 -0.00307 0.00000 -0.00889 -0.00889 2.06252 R9 2.88968 -0.00747 0.00000 -0.02500 -0.02500 2.86468 R10 2.79965 -0.01001 0.00000 -0.02878 -0.02878 2.77087 R11 2.07110 -0.00369 0.00000 -0.01068 -0.01068 2.06042 R12 2.07245 -0.00369 0.00000 -0.01073 -0.01073 2.06171 R13 2.89888 -0.00647 0.00000 -0.02200 -0.02200 2.87688 R14 2.06795 -0.00378 0.00000 -0.01090 -0.01090 2.05706 R15 2.07341 -0.00406 0.00000 -0.01180 -0.01180 2.06161 R16 2.07040 -0.00427 0.00000 -0.01237 -0.01237 2.05804 R17 2.74920 -0.01732 0.00000 -0.04560 -0.04560 2.70360 R18 1.84270 -0.01200 0.00000 -0.02276 -0.02276 1.81995 R19 2.49810 -0.02103 0.00000 -0.03402 -0.03402 2.46408 A1 1.90217 0.00061 0.00000 0.00177 0.00174 1.90390 A2 1.88550 0.00050 0.00000 0.00376 0.00376 1.88926 A3 1.94223 -0.00068 0.00000 -0.00491 -0.00493 1.93730 A4 1.88971 0.00069 0.00000 0.00561 0.00561 1.89532 A5 1.94170 -0.00088 0.00000 -0.00573 -0.00575 1.93595 A6 1.90097 -0.00017 0.00000 0.00008 0.00008 1.90105 A7 1.93294 0.00039 0.00000 0.00056 0.00052 1.93346 A8 1.99645 -0.00191 0.00000 -0.01204 -0.01205 1.98440 A9 1.93285 0.00062 0.00000 0.00360 0.00359 1.93644 A10 1.89347 0.00048 0.00000 0.00003 0.00000 1.89346 A11 1.89430 -0.00011 0.00000 0.00642 0.00641 1.90071 A12 1.80778 0.00059 0.00000 0.00235 0.00235 1.81013 A13 1.91282 0.00043 0.00000 0.00184 0.00183 1.91464 A14 2.01330 -0.00186 0.00000 -0.01270 -0.01272 2.00059 A15 1.90058 0.00072 0.00000 0.00157 0.00153 1.90212 A16 1.93425 0.00059 0.00000 0.00313 0.00311 1.93736 A17 1.76502 0.00005 0.00000 0.00932 0.00931 1.77433 A18 1.92140 0.00034 0.00000 -0.00026 -0.00029 1.92111 A19 1.87836 0.00016 0.00000 -0.00078 -0.00077 1.87758 A20 1.89985 0.00011 0.00000 -0.00255 -0.00255 1.89730 A21 1.97823 -0.00129 0.00000 -0.00690 -0.00690 1.97133 A22 1.86868 -0.00009 0.00000 0.00318 0.00316 1.87184 A23 1.90940 0.00060 0.00000 0.00462 0.00461 1.91401 A24 1.92561 0.00056 0.00000 0.00289 0.00287 1.92848 A25 1.94787 -0.00064 0.00000 -0.00437 -0.00438 1.94349 A26 1.94217 -0.00058 0.00000 -0.00378 -0.00379 1.93838 A27 1.92323 -0.00010 0.00000 0.00002 0.00002 1.92325 A28 1.88410 0.00053 0.00000 0.00202 0.00201 1.88611 A29 1.88324 0.00043 0.00000 0.00303 0.00303 1.88627 A30 1.88079 0.00045 0.00000 0.00358 0.00358 1.88438 A31 1.87736 -0.00238 0.00000 -0.00937 -0.00937 1.86799 A32 1.74552 -0.00068 0.00000 -0.00418 -0.00418 1.74134 A33 1.96291 -0.00374 0.00000 -0.01475 -0.01475 1.94816 D1 -0.91381 0.00021 0.00000 0.00492 0.00493 -0.90888 D2 1.23228 -0.00027 0.00000 -0.00357 -0.00356 1.22873 D3 -3.01630 -0.00032 0.00000 -0.00590 -0.00590 -3.02220 D4 -3.03861 0.00051 0.00000 0.01010 0.01009 -3.02853 D5 -0.89252 0.00003 0.00000 0.00160 0.00160 -0.89092 D6 1.14208 -0.00002 0.00000 -0.00073 -0.00074 1.14134 D7 1.16295 0.00031 0.00000 0.00662 0.00662 1.16957 D8 -2.97414 -0.00017 0.00000 -0.00187 -0.00187 -2.97601 D9 -0.93954 -0.00023 0.00000 -0.00420 -0.00421 -0.94375 D10 1.30816 -0.00004 0.00000 0.00780 0.00780 1.31597 D11 -0.88909 0.00025 0.00000 0.01195 0.01195 -0.87714 D12 -3.05901 0.00059 0.00000 0.02040 0.02039 -3.03862 D13 -2.80772 -0.00051 0.00000 -0.00001 0.00000 -2.80773 D14 1.27820 -0.00022 0.00000 0.00414 0.00415 1.28235 D15 -0.89171 0.00012 0.00000 0.01259 0.01259 -0.87912 D16 -0.79733 -0.00015 0.00000 0.00843 0.00843 -0.78890 D17 -2.99458 0.00015 0.00000 0.01258 0.01258 -2.98201 D18 1.11869 0.00049 0.00000 0.02102 0.02102 1.13971 D19 1.23436 0.00082 0.00000 0.00716 0.00717 1.24152 D20 -0.89099 0.00001 0.00000 0.00000 0.00000 -0.89099 D21 -2.90079 -0.00078 0.00000 -0.00388 -0.00389 -2.90468 D22 1.03931 -0.00002 0.00000 0.00909 0.00908 1.04839 D23 -0.98027 -0.00006 0.00000 0.00709 0.00709 -0.97318 D24 -3.13010 0.00003 0.00000 0.01001 0.00999 -3.12011 D25 -1.14691 0.00037 0.00000 0.01409 0.01409 -1.13282 D26 3.11669 0.00034 0.00000 0.01210 0.01211 3.12880 D27 0.96686 0.00043 0.00000 0.01501 0.01501 0.98187 D28 -3.08488 -0.00019 0.00000 0.00139 0.00139 -3.08348 D29 1.17873 -0.00023 0.00000 -0.00061 -0.00059 1.17814 D30 -0.97110 -0.00014 0.00000 0.00231 0.00231 -0.96879 D31 1.12058 -0.00062 0.00000 0.01126 0.01124 1.13182 D32 3.13434 0.00017 0.00000 0.01833 0.01833 -3.13052 D33 -1.10262 0.00100 0.00000 0.02657 0.02658 -1.07604 D34 1.09122 -0.00012 0.00000 -0.00214 -0.00214 1.08908 D35 -1.01474 0.00006 0.00000 0.00089 0.00089 -1.01385 D36 -3.09998 -0.00007 0.00000 -0.00117 -0.00116 -3.10114 D37 -3.09577 -0.00034 0.00000 -0.00442 -0.00443 -3.10019 D38 1.08146 -0.00017 0.00000 -0.00139 -0.00140 1.08006 D39 -1.00377 -0.00029 0.00000 -0.00345 -0.00346 -1.00723 D40 -1.04437 0.00024 0.00000 0.00394 0.00395 -1.04042 D41 3.13286 0.00042 0.00000 0.00697 0.00697 3.13983 D42 1.04762 0.00030 0.00000 0.00491 0.00492 1.05254 D43 1.98083 -0.00078 0.00000 -0.08335 -0.08335 1.89748 Item Value Threshold Converged? Maximum Force 0.021032 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.126690 0.001800 NO RMS Displacement 0.035089 0.001200 NO Predicted change in Energy=-1.889258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.564258 2.266681 1.162599 2 6 0 1.169649 1.818608 0.375828 3 1 0 1.000943 2.359811 -0.555874 4 1 0 2.216771 1.921088 0.651721 5 6 0 0.846129 0.347359 0.213131 6 1 0 0.905350 -0.170746 1.172601 7 6 0 -0.523149 0.086411 -0.391646 8 1 0 -0.497102 0.291172 -1.463388 9 6 0 -1.661313 0.832197 0.276490 10 1 0 -1.453862 1.898807 0.186400 11 1 0 -1.660620 0.591242 1.340561 12 6 0 -3.018018 0.520330 -0.339735 13 1 0 -3.271727 -0.532290 -0.227667 14 1 0 -3.029542 0.759666 -1.404050 15 1 0 -3.795481 1.108800 0.145361 16 8 0 1.745200 -0.274368 -0.704264 17 8 0 3.017387 -0.354790 -0.054697 18 1 0 3.060539 -1.303834 0.103302 19 8 0 -0.786338 -1.355918 -0.371783 20 8 0 -0.870417 -1.812236 0.846804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089163 0.000000 3 H 1.775533 1.090610 0.000000 4 H 1.763868 1.087697 1.768898 0.000000 5 C 2.159801 1.515160 2.159931 2.132521 0.000000 6 H 2.461198 2.159220 3.066021 2.523274 1.092027 7 C 2.889932 2.540686 2.741929 3.458585 1.519464 8 H 3.453249 2.914418 2.710533 3.807285 2.148986 9 C 2.792150 2.999537 3.180259 4.045494 2.554672 10 H 2.271807 2.631563 2.605679 3.700077 2.774467 11 H 2.790850 3.232268 3.715941 4.156579 2.759414 12 C 4.259043 4.442309 4.425207 5.508913 3.907328 13 H 4.947914 5.061299 5.169882 6.075853 4.233772 14 H 4.666281 4.682150 4.418674 5.753164 4.219727 15 H 4.624153 5.020902 5.006241 6.087971 4.704140 16 O 3.367006 2.424543 2.741320 2.623185 1.427055 17 O 3.791010 2.884986 3.418520 2.513888 2.297630 18 H 4.483537 3.660516 4.254262 3.378288 2.764436 19 O 4.159526 3.802949 4.127337 4.561249 2.430684 20 O 4.335387 4.191266 4.782831 4.848350 2.830534 6 7 8 9 10 6 H 0.000000 7 C 2.133918 0.000000 8 H 3.021370 1.091438 0.000000 9 C 2.897701 1.515922 2.162238 0.000000 10 H 3.289608 2.117815 2.494329 1.090325 0.000000 11 H 2.681984 2.132894 3.050565 1.091012 1.756292 12 C 4.261169 2.532854 2.769499 1.522380 2.150256 13 H 4.420343 2.822120 3.147005 2.170122 3.063709 14 H 4.794598 2.785721 2.576094 2.168300 2.511959 15 H 4.978983 3.470132 3.759773 2.156009 2.471634 16 O 2.058812 2.318038 2.433932 3.713583 3.968623 17 O 2.449659 3.583795 3.841003 4.838270 5.012872 18 H 2.659347 3.875638 4.201829 5.185413 5.535669 19 O 2.579062 1.466280 1.997039 2.444112 3.369034 20 O 2.440078 2.293298 3.146534 2.818474 3.814233 11 12 13 14 15 11 H 0.000000 12 C 2.161239 0.000000 13 H 2.513430 1.088547 0.000000 14 H 3.071678 1.090954 1.763996 0.000000 15 H 2.500800 1.089066 1.762567 1.763302 0.000000 16 O 4.065735 4.842796 5.046110 4.935290 5.773575 17 O 4.972471 6.105177 6.293995 6.295086 6.971175 18 H 5.235595 6.361816 6.387676 6.604485 7.268258 19 O 2.736407 2.915772 2.622268 3.251651 3.923928 20 O 2.577775 3.385398 2.925583 4.042628 4.192906 16 17 18 19 20 16 O 0.000000 17 O 1.430686 0.000000 18 H 1.855284 0.963074 0.000000 19 O 2.772902 3.946026 3.876452 0.000000 20 O 3.407684 4.248750 4.032826 1.303936 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 0.569083 2.264380 1.159395 2 6 0 1.176033 1.811342 0.376680 3 1 0 1.011832 2.348828 -0.557974 4 1 0 2.222462 1.912469 0.655683 5 6 0 0.849431 0.340186 0.219384 6 1 0 0.904112 -0.173809 1.181330 7 6 0 -0.518426 0.079930 -0.388896 8 1 0 -0.488233 0.279879 -1.461438 9 6 0 -1.657006 0.831461 0.272056 10 1 0 -1.446613 1.897149 0.177960 11 1 0 -1.660522 0.595219 1.337177 12 6 0 -3.012376 0.520204 -0.347405 13 1 0 -3.269067 -0.531282 -0.231551 14 1 0 -3.019693 0.754854 -1.412800 15 1 0 -3.790025 1.112724 0.132435 16 8 0 1.750073 -0.287803 -0.692186 17 8 0 3.019843 -0.368474 -0.037939 18 1 0 3.060111 -1.316913 0.124399 19 8 0 -0.785247 -1.361646 -0.363557 20 8 0 -0.874593 -1.812356 0.856741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5627023 1.0511188 0.8379378 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 505.0785591124 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 = 505.0664855113 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001862 0.001083 0.001626 Ang= 0.31 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) = -497.861953616 A.U. after 17 cycles NFock= 17 Conv=0.38D-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 0.000426397 0.000096805 -0.000059004 2 6 0.000647436 0.000606828 0.000784588 3 1 -0.000061606 0.000061150 -0.000005151 4 1 -0.000085186 0.000334501 0.000003353 5 6 0.000035622 -0.000610376 -0.004135627 6 1 -0.000147678 -0.000068722 0.000310670 7 6 -0.001294259 -0.002457400 -0.000151535 8 1 0.000254311 0.000835262 -0.000009770 9 6 -0.000731555 0.000816736 -0.000443995 10 1 -0.000498072 -0.000309647 -0.000015477 11 1 0.000099283 0.000275301 0.000037719 12 6 -0.000432957 0.000450096 0.000432676 13 1 -0.000243062 0.000060457 -0.000047122 14 1 -0.000086759 -0.000054769 -0.000032417 15 1 -0.000275015 -0.000214490 -0.000234101 16 8 0.003659174 0.002333340 0.005087040 17 8 -0.003678204 -0.002888481 -0.003618506 18 1 0.002056619 0.000604224 0.000894136 19 8 0.000455898 0.000671719 0.005334068 20 8 -0.000100384 -0.000542533 -0.004131544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005334068 RMS 0.001643384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005659870 RMS 0.001106569 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= -1.82D-03 DEPred=-1.89D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2924D-01 Trust test= 9.65D-01 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00327 0.00379 0.00414 0.00578 Eigenvalues --- 0.00615 0.01166 0.03515 0.03723 0.04102 Eigenvalues --- 0.04611 0.04832 0.04981 0.05451 0.05553 Eigenvalues --- 0.05574 0.05816 0.07653 0.07888 0.08366 Eigenvalues --- 0.12215 0.15715 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16134 0.16578 0.17358 Eigenvalues --- 0.19481 0.19942 0.21979 0.24003 0.25044 Eigenvalues --- 0.29035 0.29312 0.29648 0.31099 0.34005 Eigenvalues --- 0.34040 0.34060 0.34084 0.34103 0.34148 Eigenvalues --- 0.34203 0.34262 0.34331 0.34398 0.35856 Eigenvalues --- 0.37492 0.40211 0.52204 0.58388 RFO step: Lambda=-5.39044753D-04 EMin= 3.15912616D-03 Quartic linear search produced a step of -0.03118. Iteration 1 RMS(Cart)= 0.02168583 RMS(Int)= 0.00019023 Iteration 2 RMS(Cart)= 0.00023386 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 -0.00024 0.00034 -0.00267 -0.00232 2.05590 R2 2.06095 0.00004 0.00035 -0.00187 -0.00153 2.05943 R3 2.05545 -0.00005 0.00035 -0.00215 -0.00180 2.05365 R4 2.86324 0.00134 0.00067 0.00048 0.00115 2.86439 R5 2.06363 0.00030 0.00027 -0.00071 -0.00044 2.06319 R6 2.87137 0.00236 0.00082 0.00309 0.00391 2.87529 R7 2.69674 -0.00026 0.00075 -0.00494 -0.00419 2.69255 R8 2.06252 0.00017 0.00028 -0.00111 -0.00083 2.06169 R9 2.86468 0.00200 0.00078 0.00205 0.00283 2.86751 R10 2.77087 -0.00017 0.00090 -0.00566 -0.00477 2.76610 R11 2.06042 -0.00040 0.00033 -0.00304 -0.00271 2.05771 R12 2.06171 -0.00002 0.00033 -0.00200 -0.00166 2.06005 R13 2.87688 0.00083 0.00069 -0.00120 -0.00052 2.87636 R14 2.05706 -0.00001 0.00034 -0.00198 -0.00164 2.05542 R15 2.06161 0.00002 0.00037 -0.00206 -0.00169 2.05991 R16 2.05804 -0.00002 0.00039 -0.00229 -0.00191 2.05613 R17 2.70360 -0.00255 0.00142 -0.01475 -0.01333 2.69028 R18 1.81995 -0.00036 0.00071 -0.00474 -0.00403 1.81591 R19 2.46408 -0.00366 0.00106 -0.01187 -0.01081 2.45327 A1 1.90390 -0.00012 -0.00005 -0.00028 -0.00033 1.90357 A2 1.88926 -0.00039 -0.00012 -0.00183 -0.00195 1.88731 A3 1.93730 0.00033 0.00015 0.00108 0.00123 1.93853 A4 1.89532 -0.00017 -0.00017 0.00001 -0.00016 1.89515 A5 1.93595 -0.00008 0.00018 -0.00146 -0.00128 1.93467 A6 1.90105 0.00041 0.00000 0.00245 0.00244 1.90349 A7 1.93346 -0.00015 -0.00002 -0.00412 -0.00413 1.92933 A8 1.98440 0.00074 0.00038 0.00413 0.00448 1.98889 A9 1.93644 -0.00047 -0.00011 0.00115 0.00099 1.93743 A10 1.89346 -0.00052 0.00000 -0.00490 -0.00489 1.88858 A11 1.90071 -0.00011 -0.00020 -0.00354 -0.00373 1.89697 A12 1.81013 0.00052 -0.00007 0.00757 0.00748 1.81761 A13 1.91464 -0.00062 -0.00006 -0.00800 -0.00805 1.90659 A14 2.00059 0.00143 0.00040 0.00662 0.00699 2.00758 A15 1.90212 -0.00064 -0.00005 0.00120 0.00110 1.90322 A16 1.93736 -0.00066 -0.00010 -0.00668 -0.00676 1.93060 A17 1.77433 0.00030 -0.00029 0.00137 0.00110 1.77542 A18 1.92111 0.00005 0.00001 0.00495 0.00492 1.92604 A19 1.87758 -0.00001 0.00002 0.00101 0.00104 1.87862 A20 1.89730 -0.00025 0.00008 -0.00033 -0.00026 1.89704 A21 1.97133 0.00083 0.00022 0.00310 0.00331 1.97464 A22 1.87184 0.00007 -0.00010 -0.00129 -0.00139 1.87045 A23 1.91401 -0.00048 -0.00014 -0.00276 -0.00290 1.91111 A24 1.92848 -0.00019 -0.00009 0.00009 -0.00001 1.92847 A25 1.94349 0.00022 0.00014 0.00040 0.00054 1.94403 A26 1.93838 0.00000 0.00012 -0.00079 -0.00067 1.93772 A27 1.92325 0.00053 0.00000 0.00341 0.00341 1.92666 A28 1.88611 -0.00016 -0.00006 -0.00097 -0.00103 1.88508 A29 1.88627 -0.00038 -0.00009 -0.00159 -0.00169 1.88458 A30 1.88438 -0.00025 -0.00011 -0.00060 -0.00071 1.88366 A31 1.86799 0.00566 0.00029 0.02020 0.02049 1.88848 A32 1.74134 0.00418 0.00013 0.02444 0.02457 1.76592 A33 1.94816 0.00489 0.00046 0.01626 0.01672 1.96488 D1 -0.90888 -0.00002 -0.00015 0.01321 0.01306 -0.89582 D2 1.22873 -0.00028 0.00011 0.00665 0.00676 1.23549 D3 -3.02220 0.00054 0.00018 0.01971 0.01989 -3.00231 D4 -3.02853 -0.00004 -0.00031 0.01383 0.01351 -3.01501 D5 -0.89092 -0.00030 -0.00005 0.00726 0.00721 -0.88371 D6 1.14134 0.00052 0.00002 0.02032 0.02034 1.16168 D7 1.16957 -0.00004 -0.00021 0.01315 0.01295 1.18252 D8 -2.97601 -0.00030 0.00006 0.00659 0.00665 -2.96936 D9 -0.94375 0.00051 0.00013 0.01965 0.01978 -0.92397 D10 1.31597 -0.00003 -0.00024 -0.02240 -0.02264 1.29333 D11 -0.87714 0.00027 -0.00037 -0.01196 -0.01232 -0.88946 D12 -3.03862 -0.00032 -0.00064 -0.02419 -0.02481 -3.06343 D13 -2.80773 -0.00010 0.00000 -0.02854 -0.02854 -2.83627 D14 1.28235 0.00019 -0.00013 -0.01810 -0.01823 1.26412 D15 -0.87912 -0.00039 -0.00039 -0.03033 -0.03072 -0.90985 D16 -0.78890 -0.00019 -0.00026 -0.03100 -0.03128 -0.82017 D17 -2.98201 0.00010 -0.00039 -0.02056 -0.02096 -3.00297 D18 1.13971 -0.00049 -0.00066 -0.03278 -0.03346 1.10625 D19 1.24152 -0.00051 -0.00022 -0.00620 -0.00643 1.23509 D20 -0.89099 0.00005 0.00000 0.00057 0.00057 -0.89042 D21 -2.90468 0.00043 0.00012 0.00396 0.00408 -2.90060 D22 1.04839 -0.00004 -0.00028 0.01917 0.01887 1.06726 D23 -0.97318 0.00001 -0.00022 0.02032 0.02009 -0.95309 D24 -3.12011 -0.00013 -0.00031 0.01835 0.01803 -3.10208 D25 -1.13282 0.00022 -0.00044 0.03031 0.02986 -1.10296 D26 3.12880 0.00027 -0.00038 0.03146 0.03108 -3.12331 D27 0.98187 0.00013 -0.00047 0.02949 0.02901 1.01088 D28 -3.08348 0.00019 -0.00004 0.02954 0.02951 -3.05397 D29 1.17814 0.00025 0.00002 0.03069 0.03072 1.20886 D30 -0.96879 0.00010 -0.00007 0.02872 0.02866 -0.94013 D31 1.13182 0.00074 -0.00035 0.01163 0.01128 1.14310 D32 -3.13052 -0.00008 -0.00057 0.00373 0.00315 -3.12737 D33 -1.07604 -0.00065 -0.00083 -0.00111 -0.00194 -1.07798 D34 1.08908 -0.00003 0.00007 0.00364 0.00370 1.09279 D35 -1.01385 0.00002 -0.00003 0.00513 0.00511 -1.00874 D36 -3.10114 -0.00001 0.00004 0.00416 0.00420 -3.09694 D37 -3.10019 0.00016 0.00014 0.00504 0.00517 -3.09502 D38 1.08006 0.00022 0.00004 0.00653 0.00658 1.08664 D39 -1.00723 0.00018 0.00011 0.00556 0.00567 -1.00156 D40 -1.04042 -0.00016 -0.00012 0.00182 0.00170 -1.03873 D41 3.13983 -0.00011 -0.00022 0.00332 0.00310 -3.14025 D42 1.05254 -0.00014 -0.00015 0.00235 0.00219 1.05473 D43 1.89748 0.00008 0.00260 -0.00693 -0.00433 1.89315 Item Value Threshold Converged? Maximum Force 0.005660 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.090288 0.001800 NO RMS Displacement 0.021652 0.001200 NO Predicted change in Energy=-2.760268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.588612 2.280228 1.160461 2 6 0 1.184536 1.824918 0.372320 3 1 0 1.014968 2.364662 -0.559126 4 1 0 2.232774 1.921073 0.642436 5 6 0 0.846977 0.355759 0.213614 6 1 0 0.894961 -0.154667 1.177553 7 6 0 -0.524805 0.099053 -0.392508 8 1 0 -0.493780 0.322663 -1.459893 9 6 0 -1.669968 0.837669 0.275033 10 1 0 -1.477105 1.904686 0.175222 11 1 0 -1.660471 0.607224 1.340487 12 6 0 -3.027471 0.508036 -0.329395 13 1 0 -3.272241 -0.544354 -0.204459 14 1 0 -3.046096 0.734068 -1.395598 15 1 0 -3.808572 1.093823 0.150818 16 8 0 1.749770 -0.281477 -0.685862 17 8 0 3.019085 -0.377339 -0.048381 18 1 0 3.068330 -1.320709 0.127781 19 8 0 -0.782633 -1.341809 -0.397835 20 8 0 -0.878214 -1.835517 0.799026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087934 0.000000 3 H 1.773665 1.089802 0.000000 4 H 1.760856 1.086743 1.767364 0.000000 5 C 2.160290 1.515771 2.158944 2.134135 0.000000 6 H 2.454151 2.156620 3.062266 2.526815 1.091794 7 C 2.899817 2.546649 2.744385 3.463396 1.521535 8 H 3.445270 2.903536 2.693967 3.795892 2.144610 9 C 2.822436 3.021973 3.199439 4.066958 2.563401 10 H 2.319248 2.670120 2.638422 3.739219 2.793207 11 H 2.808866 3.242560 3.722243 4.167833 2.760502 12 C 4.293762 4.468510 4.454340 5.532749 3.915277 13 H 4.974682 5.080255 5.193104 6.091039 4.237092 14 H 4.704801 4.713145 4.455420 5.781785 4.229504 15 H 4.664993 5.051207 5.038411 6.117507 4.714108 16 O 3.364451 2.424075 2.749190 2.617040 1.424838 17 O 3.798837 2.896980 3.434518 2.525512 2.307407 18 H 4.492458 3.674704 4.274353 3.387060 2.784299 19 O 4.174656 3.806711 4.122536 4.563030 2.431303 20 O 4.384241 4.223245 4.803146 4.880035 2.849681 6 7 8 9 10 6 H 0.000000 7 C 2.131948 0.000000 8 H 3.018702 1.090997 0.000000 9 C 2.894500 1.517420 2.158383 0.000000 10 H 3.297316 2.118845 2.478573 1.088891 0.000000 11 H 2.671564 2.133365 3.047010 1.090131 1.753532 12 C 4.253885 2.536649 2.780644 1.522105 2.146836 13 H 4.407651 2.828028 3.169808 2.169604 3.060142 14 H 4.789873 2.786815 2.586060 2.166903 2.509892 15 H 4.973543 3.473887 3.765226 2.157468 2.468569 16 O 2.054044 2.324769 2.449005 3.724301 3.991678 17 O 2.462600 3.592288 3.850011 4.854694 5.047113 18 H 2.680524 3.898338 4.232021 5.208814 5.573724 19 O 2.589493 1.463757 1.995462 2.447497 3.369037 20 O 2.472385 2.299393 3.147736 2.836788 3.838869 11 12 13 14 15 11 H 0.000000 12 C 2.160331 0.000000 13 H 2.512129 1.087680 0.000000 14 H 3.069561 1.090058 1.761907 0.000000 15 H 2.503283 1.088058 1.759971 1.761305 0.000000 16 O 4.065172 4.855145 5.051876 4.953321 5.786765 17 O 4.979614 6.117491 6.295478 6.311627 6.987195 18 H 5.248727 6.380604 6.396558 6.627895 7.288502 19 O 2.755193 2.909624 2.621351 3.229251 3.922962 20 O 2.621466 3.374148 2.899215 4.014829 4.193829 16 17 18 19 20 16 O 0.000000 17 O 1.423633 0.000000 18 H 1.865642 0.960940 0.000000 19 O 2.760494 3.937687 3.886724 0.000000 20 O 3.395031 4.246566 4.036187 1.298214 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 0.595960 2.292632 1.135625 2 6 0 1.191357 1.824287 0.354757 3 1 0 1.023387 2.350294 -0.584802 4 1 0 2.239650 1.922348 0.623974 5 6 0 0.850857 0.353601 0.217998 6 1 0 0.897286 -0.142353 1.189537 7 6 0 -0.521135 0.090613 -0.384950 8 1 0 -0.489091 0.298066 -1.455563 9 6 0 -1.665123 0.841542 0.270764 10 1 0 -1.470010 1.906537 0.155009 11 1 0 -1.656656 0.627143 1.339570 12 6 0 -3.022985 0.505632 -0.329385 13 1 0 -3.269987 -0.544254 -0.188756 14 1 0 -3.040589 0.715625 -1.398879 15 1 0 -3.803129 1.100183 0.141525 16 8 0 1.752805 -0.298954 -0.671285 17 8 0 3.021587 -0.387811 -0.031731 18 1 0 3.068797 -1.328522 0.158639 19 8 0 -0.781925 -1.349634 -0.368730 20 8 0 -0.879148 -1.825071 0.835374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5625430 1.0490745 0.8325635 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 504.7339815832 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 = 504.7219055115 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001391 -0.000193 0.000448 Ang= 0.17 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) = -497.862166683 A.U. after 15 cycles NFock= 15 Conv=0.74D-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 -0.000428043 0.000373633 0.000440822 2 6 -0.000465568 0.000112534 -0.000079638 3 1 -0.000039112 0.000474217 -0.000489192 4 1 0.000568531 0.000016687 0.000113404 5 6 0.000821337 -0.000819000 0.000471858 6 1 -0.000121225 -0.000311134 0.000983093 7 6 0.000180633 -0.000927372 -0.000978802 8 1 -0.000037662 0.000085312 -0.000620166 9 6 0.000329705 -0.000089931 0.000650966 10 1 0.000381798 0.000726925 -0.000023885 11 1 -0.000143773 0.000037991 0.000734683 12 6 0.000109669 -0.000158791 -0.000055138 13 1 -0.000280410 -0.000511962 0.000019064 14 1 -0.000111351 0.000071910 -0.000645831 15 1 -0.000379712 0.000364099 0.000281660 16 8 0.000759299 -0.000381532 -0.000356114 17 8 -0.000991929 0.002363722 -0.000635878 18 1 -0.000370194 -0.001831308 0.000333562 19 8 0.000187609 0.000410078 -0.001254203 20 8 0.000030397 -0.000006078 0.001109736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363722 RMS 0.000630205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839513 RMS 0.000464172 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= -2.13D-04 DEPred=-2.76D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.2189D-01 3.8730D-01 Trust test= 7.72D-01 RLast= 1.29D-01 DXMaxT set to 4.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00335 0.00385 0.00416 0.00573 Eigenvalues --- 0.00615 0.01166 0.03485 0.03708 0.04052 Eigenvalues --- 0.04585 0.04824 0.05068 0.05453 0.05552 Eigenvalues --- 0.05554 0.05801 0.07663 0.07900 0.08401 Eigenvalues --- 0.12258 0.15697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16078 0.16846 0.17485 Eigenvalues --- 0.19510 0.20313 0.21971 0.24879 0.25811 Eigenvalues --- 0.29100 0.29383 0.29594 0.30055 0.34005 Eigenvalues --- 0.34046 0.34065 0.34081 0.34103 0.34164 Eigenvalues --- 0.34214 0.34301 0.34379 0.35027 0.36118 Eigenvalues --- 0.38048 0.40218 0.53764 0.59354 RFO step: Lambda=-5.85993080D-05 EMin= 3.15030698D-03 Quartic linear search produced a step of -0.17552. Iteration 1 RMS(Cart)= 0.01027050 RMS(Int)= 0.00015634 Iteration 2 RMS(Cart)= 0.00015948 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05590 0.00071 0.00041 0.00118 0.00159 2.05748 R2 2.05943 0.00066 0.00027 0.00129 0.00156 2.06099 R3 2.05365 0.00058 0.00032 0.00101 0.00132 2.05497 R4 2.86439 0.00087 -0.00020 0.00298 0.00278 2.86717 R5 2.06319 0.00101 0.00008 0.00240 0.00248 2.06567 R6 2.87529 0.00007 -0.00069 0.00166 0.00097 2.87626 R7 2.69255 -0.00003 0.00074 -0.00094 -0.00020 2.69235 R8 2.06169 0.00062 0.00015 0.00137 0.00152 2.06320 R9 2.86751 0.00071 -0.00050 0.00308 0.00259 2.87009 R10 2.76610 -0.00044 0.00084 -0.00200 -0.00116 2.76494 R11 2.05771 0.00078 0.00048 0.00124 0.00172 2.05942 R12 2.06005 0.00071 0.00029 0.00137 0.00166 2.06171 R13 2.87636 0.00080 0.00009 0.00239 0.00248 2.87884 R14 2.05542 0.00056 0.00029 0.00101 0.00130 2.05672 R15 2.05991 0.00065 0.00030 0.00123 0.00153 2.06144 R16 2.05613 0.00059 0.00033 0.00104 0.00137 2.05750 R17 2.69028 -0.00139 0.00234 -0.00616 -0.00382 2.68645 R18 1.81591 0.00184 0.00071 0.00202 0.00273 1.81864 R19 2.45327 0.00102 0.00190 -0.00125 0.00064 2.45391 A1 1.90357 -0.00015 0.00006 -0.00082 -0.00076 1.90281 A2 1.88731 0.00003 0.00034 -0.00045 -0.00011 1.88721 A3 1.93853 0.00006 -0.00022 0.00076 0.00054 1.93907 A4 1.89515 -0.00008 0.00003 -0.00063 -0.00060 1.89456 A5 1.93467 0.00024 0.00022 0.00094 0.00116 1.93583 A6 1.90349 -0.00010 -0.00043 0.00014 -0.00029 1.90320 A7 1.92933 0.00002 0.00072 -0.00108 -0.00036 1.92898 A8 1.98889 -0.00055 -0.00079 -0.00214 -0.00293 1.98596 A9 1.93743 0.00036 -0.00017 0.00153 0.00136 1.93879 A10 1.88858 0.00023 0.00086 -0.00092 -0.00007 1.88851 A11 1.89697 0.00009 0.00066 0.00233 0.00299 1.89996 A12 1.81761 -0.00013 -0.00131 0.00054 -0.00077 1.81684 A13 1.90659 0.00045 0.00141 0.00019 0.00160 1.90820 A14 2.00758 -0.00114 -0.00123 -0.00379 -0.00501 2.00257 A15 1.90322 0.00018 -0.00019 -0.00023 -0.00041 1.90280 A16 1.93060 0.00027 0.00119 -0.00028 0.00090 1.93150 A17 1.77542 -0.00015 -0.00019 0.00238 0.00218 1.77761 A18 1.92604 0.00051 -0.00086 0.00248 0.00162 1.92765 A19 1.87862 -0.00025 -0.00018 -0.00221 -0.00239 1.87624 A20 1.89704 0.00021 0.00004 0.00233 0.00237 1.89942 A21 1.97464 0.00005 -0.00058 0.00145 0.00086 1.97551 A22 1.87045 -0.00005 0.00024 -0.00143 -0.00119 1.86927 A23 1.91111 0.00015 0.00051 -0.00061 -0.00010 1.91101 A24 1.92847 -0.00011 0.00000 0.00025 0.00025 1.92873 A25 1.94403 0.00022 -0.00009 0.00147 0.00138 1.94541 A26 1.93772 0.00015 0.00012 0.00069 0.00081 1.93852 A27 1.92666 -0.00016 -0.00060 -0.00007 -0.00067 1.92599 A28 1.88508 -0.00015 0.00018 -0.00070 -0.00052 1.88456 A29 1.88458 -0.00005 0.00030 -0.00092 -0.00062 1.88396 A30 1.88366 -0.00002 0.00012 -0.00059 -0.00046 1.88320 A31 1.88848 -0.00118 -0.00360 0.00209 -0.00150 1.88697 A32 1.76592 -0.00077 -0.00431 0.00312 -0.00120 1.76472 A33 1.96488 -0.00105 -0.00293 0.00150 -0.00143 1.96345 D1 -0.89582 0.00013 -0.00229 0.00301 0.00072 -0.89510 D2 1.23549 0.00005 -0.00119 -0.00056 -0.00174 1.23375 D3 -3.00231 -0.00023 -0.00349 -0.00022 -0.00371 -3.00602 D4 -3.01501 0.00012 -0.00237 0.00290 0.00053 -3.01449 D5 -0.88371 0.00004 -0.00127 -0.00067 -0.00193 -0.88564 D6 1.16168 -0.00024 -0.00357 -0.00033 -0.00390 1.15778 D7 1.18252 0.00014 -0.00227 0.00301 0.00073 1.18326 D8 -2.96936 0.00006 -0.00117 -0.00056 -0.00172 -2.97108 D9 -0.92397 -0.00022 -0.00347 -0.00022 -0.00370 -0.92766 D10 1.29333 0.00003 0.00397 0.00381 0.00778 1.30111 D11 -0.88946 0.00016 0.00216 0.00689 0.00905 -0.88041 D12 -3.06343 0.00018 0.00436 0.00658 0.01093 -3.05250 D13 -2.83627 -0.00015 0.00501 0.00026 0.00527 -2.83100 D14 1.26412 -0.00002 0.00320 0.00333 0.00653 1.27066 D15 -0.90985 0.00000 0.00539 0.00303 0.00842 -0.90143 D16 -0.82017 -0.00002 0.00549 0.00277 0.00827 -0.81191 D17 -3.00297 0.00011 0.00368 0.00585 0.00953 -2.99343 D18 1.10625 0.00013 0.00587 0.00554 0.01142 1.11766 D19 1.23509 0.00028 0.00113 0.00037 0.00151 1.23660 D20 -0.89042 -0.00003 -0.00010 -0.00080 -0.00090 -0.89132 D21 -2.90060 -0.00026 -0.00072 -0.00103 -0.00175 -2.90235 D22 1.06726 -0.00002 -0.00331 0.00097 -0.00234 1.06492 D23 -0.95309 0.00006 -0.00353 0.00261 -0.00091 -0.95400 D24 -3.10208 0.00002 -0.00316 -0.00041 -0.00357 -3.10565 D25 -1.10296 0.00004 -0.00524 0.00387 -0.00137 -1.10433 D26 -3.12331 0.00012 -0.00545 0.00552 0.00007 -3.12325 D27 1.01088 0.00008 -0.00509 0.00250 -0.00259 1.00829 D28 -3.05397 -0.00022 -0.00518 -0.00021 -0.00539 -3.05936 D29 1.20886 -0.00014 -0.00539 0.00144 -0.00395 1.20491 D30 -0.94013 -0.00018 -0.00503 -0.00158 -0.00661 -0.94674 D31 1.14310 -0.00052 -0.00198 -0.00441 -0.00639 1.13671 D32 -3.12737 -0.00001 -0.00055 -0.00313 -0.00369 -3.13106 D33 -1.07798 0.00044 0.00034 -0.00115 -0.00081 -1.07878 D34 1.09279 0.00019 -0.00065 0.00836 0.00771 1.10050 D35 -1.00874 0.00012 -0.00090 0.00779 0.00689 -1.00185 D36 -3.09694 0.00016 -0.00074 0.00812 0.00739 -3.08955 D37 -3.09502 0.00000 -0.00091 0.00609 0.00518 -3.08984 D38 1.08664 -0.00006 -0.00115 0.00551 0.00436 1.09100 D39 -1.00156 -0.00003 -0.00100 0.00585 0.00486 -0.99671 D40 -1.03873 -0.00004 -0.00030 0.00412 0.00383 -1.03490 D41 -3.14025 -0.00010 -0.00054 0.00355 0.00300 -3.13725 D42 1.05473 -0.00007 -0.00038 0.00388 0.00350 1.05823 D43 1.89315 -0.00035 0.00076 -0.04901 -0.04825 1.84490 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.041604 0.001800 NO RMS Displacement 0.010320 0.001200 NO Predicted change in Energy=-3.937444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.578358 2.271052 1.165018 2 6 0 1.177736 1.822123 0.374679 3 1 0 1.005733 2.366401 -0.554645 4 1 0 2.225919 1.923355 0.645965 5 6 0 0.849110 0.350185 0.209072 6 1 0 0.899201 -0.164363 1.172197 7 6 0 -0.522876 0.091908 -0.397210 8 1 0 -0.493498 0.314201 -1.465736 9 6 0 -1.664515 0.835605 0.273829 10 1 0 -1.465221 1.902225 0.172508 11 1 0 -1.654614 0.607304 1.340638 12 6 0 -3.026306 0.513459 -0.328289 13 1 0 -3.281050 -0.536615 -0.197927 14 1 0 -3.045006 0.734360 -1.396392 15 1 0 -3.802276 1.108761 0.150181 16 8 0 1.752353 -0.277937 -0.696175 17 8 0 3.021202 -0.370261 -0.061766 18 1 0 3.054947 -1.308496 0.149797 19 8 0 -0.780936 -1.348298 -0.396938 20 8 0 -0.869605 -1.836976 0.802886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088773 0.000000 3 H 1.774537 1.090627 0.000000 4 H 1.762035 1.087443 1.768222 0.000000 5 C 2.162608 1.517241 2.161694 2.135730 0.000000 6 H 2.456469 2.158644 3.065632 2.528966 1.093105 7 C 2.898611 2.545886 2.744950 3.463855 1.522049 8 H 3.449494 2.907572 2.699871 3.800511 2.146828 9 C 2.808060 3.010278 3.187464 4.056743 2.560886 10 H 2.301592 2.651888 2.617217 3.721441 2.786807 11 H 2.790173 3.229716 3.709982 4.156091 2.759562 12 C 4.279335 4.458782 4.443194 5.524749 3.915899 13 H 4.963431 5.076642 5.189533 6.090182 4.243852 14 H 4.695850 4.706534 4.447536 5.776468 4.229568 15 H 4.644434 5.035852 5.019501 6.103155 4.713205 16 O 3.367440 2.426348 2.751363 2.621315 1.424731 17 O 3.801187 2.897481 3.434292 2.528642 2.304426 18 H 4.469601 3.657222 4.266191 3.373178 2.760517 19 O 4.169782 3.805700 4.125051 4.564267 2.430873 20 O 4.370770 4.214732 4.798767 4.873088 2.844340 6 7 8 9 10 6 H 0.000000 7 C 2.133311 0.000000 8 H 3.021146 1.091799 0.000000 9 C 2.894761 1.518788 2.160840 0.000000 10 H 3.295551 2.118924 2.479901 1.089799 0.000000 11 H 2.673165 2.136955 3.051201 1.091009 1.754200 12 C 4.256819 2.539609 2.783632 1.523418 2.148594 13 H 4.414783 2.835890 3.178313 2.172264 3.063070 14 H 4.791880 2.787875 2.586800 2.169250 2.514175 15 H 4.976872 3.476793 3.767032 2.158686 2.468179 16 O 2.057081 2.324400 2.446773 3.722348 3.982525 17 O 2.463320 3.589793 3.846133 4.850019 5.034587 18 H 2.646050 3.880872 4.223098 5.185159 5.544472 19 O 2.585874 1.463143 1.997212 2.449505 3.370225 20 O 2.462255 2.298052 3.148915 2.838041 3.838458 11 12 13 14 15 11 H 0.000000 12 C 2.162329 0.000000 13 H 2.514165 1.088368 0.000000 14 H 3.072566 1.090866 1.762785 0.000000 15 H 2.506212 1.088783 1.760716 1.762249 0.000000 16 O 4.066901 4.857699 5.064614 4.952747 5.787328 17 O 4.978516 6.117545 6.305917 6.308747 6.985148 18 H 5.221911 6.366296 6.392305 6.616146 7.270808 19 O 2.758054 2.917626 2.636096 3.234561 3.932554 20 O 2.622960 3.384592 2.916784 4.022556 4.207606 16 17 18 19 20 16 O 0.000000 17 O 1.421611 0.000000 18 H 1.863993 0.962384 0.000000 19 O 2.766364 3.940197 3.874855 0.000000 20 O 3.398890 4.247030 4.013468 1.298555 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 0.580790 2.283958 1.144630 2 6 0 1.181279 1.822599 0.362333 3 1 0 1.012277 2.353501 -0.575243 4 1 0 2.228992 1.926168 0.634550 5 6 0 0.850714 0.348907 0.217489 6 1 0 0.897774 -0.151585 1.188144 7 6 0 -0.520277 0.083914 -0.388146 8 1 0 -0.488085 0.290519 -1.459735 9 6 0 -1.662285 0.839102 0.269295 10 1 0 -1.461076 1.903817 0.152861 11 1 0 -1.655202 0.626402 1.339345 12 6 0 -3.023191 0.510290 -0.331220 13 1 0 -3.279890 -0.537372 -0.186120 14 1 0 -3.039080 0.715584 -1.402477 15 1 0 -3.799322 1.113720 0.136693 16 8 0 1.755050 -0.293773 -0.676378 17 8 0 3.022286 -0.378772 -0.037735 18 1 0 3.054063 -1.313866 0.187593 19 8 0 -0.780608 -1.355735 -0.367428 20 8 0 -0.872813 -1.826685 0.839199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5576197 1.0496263 0.8333360 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 504.7097372772 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 = 504.6976431856 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000333 0.000037 -0.000711 Ang= -0.09 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) = -497.862203524 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 -0.000037847 0.000019721 0.000072706 2 6 0.000038067 0.000013486 0.000031789 3 1 -0.000005375 0.000058934 -0.000083657 4 1 0.000151701 -0.000021132 -0.000009221 5 6 0.000050547 0.000168317 0.000050157 6 1 -0.000048790 -0.000021958 0.000129975 7 6 -0.000079005 -0.000257469 -0.000062667 8 1 -0.000054191 -0.000055783 -0.000002163 9 6 -0.000072508 -0.000021783 0.000051514 10 1 0.000005248 0.000089133 -0.000058313 11 1 -0.000025005 -0.000044436 0.000076591 12 6 0.000161836 -0.000076936 0.000025217 13 1 -0.000003440 -0.000149669 0.000010702 14 1 0.000003443 0.000010190 -0.000107077 15 1 -0.000060378 0.000102458 0.000085920 16 8 0.000017011 0.000080315 0.000060319 17 8 -0.000101252 0.000422441 -0.000176162 18 1 0.000152515 -0.000540949 0.000129348 19 8 -0.000039125 0.000334948 -0.001017588 20 8 -0.000053454 -0.000109828 0.000792612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017588 RMS 0.000210205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777216 RMS 0.000139123 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= -3.68D-05 DEPred=-3.94D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 7.2189D-01 1.8182D-01 Trust test= 9.36D-01 RLast= 6.06D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00314 0.00337 0.00379 0.00414 0.00608 Eigenvalues --- 0.00674 0.01166 0.03519 0.03766 0.04088 Eigenvalues --- 0.04633 0.04852 0.05070 0.05442 0.05545 Eigenvalues --- 0.05554 0.05799 0.07637 0.07871 0.08413 Eigenvalues --- 0.12186 0.15457 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16090 0.16813 0.17642 Eigenvalues --- 0.19531 0.20900 0.22089 0.24511 0.26226 Eigenvalues --- 0.28632 0.29242 0.29680 0.30485 0.33912 Eigenvalues --- 0.34026 0.34050 0.34070 0.34096 0.34136 Eigenvalues --- 0.34214 0.34265 0.34373 0.34487 0.35732 Eigenvalues --- 0.37975 0.40132 0.51638 0.59367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.37655936D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93742 0.06258 Iteration 1 RMS(Cart)= 0.00509418 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00008 -0.00010 0.00049 0.00039 2.05787 R2 2.06099 0.00010 -0.00010 0.00053 0.00043 2.06142 R3 2.05497 0.00014 -0.00008 0.00060 0.00051 2.05548 R4 2.86717 0.00010 -0.00017 0.00073 0.00056 2.86773 R5 2.06567 0.00012 -0.00015 0.00075 0.00060 2.06627 R6 2.87626 0.00031 -0.00006 0.00101 0.00095 2.87721 R7 2.69235 0.00005 0.00001 0.00004 0.00005 2.69241 R8 2.06320 -0.00001 -0.00009 0.00023 0.00013 2.06333 R9 2.87009 -0.00001 -0.00016 0.00032 0.00016 2.87025 R10 2.76494 -0.00021 0.00007 -0.00080 -0.00073 2.76421 R11 2.05942 0.00009 -0.00011 0.00055 0.00044 2.05986 R12 2.06171 0.00008 -0.00010 0.00051 0.00040 2.06211 R13 2.87884 -0.00007 -0.00016 0.00016 0.00000 2.87884 R14 2.05672 0.00015 -0.00008 0.00060 0.00052 2.05724 R15 2.06144 0.00011 -0.00010 0.00054 0.00044 2.06188 R16 2.05750 0.00014 -0.00009 0.00059 0.00050 2.05801 R17 2.68645 0.00003 0.00024 -0.00065 -0.00041 2.68605 R18 1.81864 0.00056 -0.00017 0.00143 0.00126 1.81991 R19 2.45391 0.00078 -0.00004 0.00126 0.00122 2.45513 A1 1.90281 0.00001 0.00005 0.00004 0.00009 1.90290 A2 1.88721 0.00003 0.00001 0.00021 0.00021 1.88742 A3 1.93907 0.00000 -0.00003 0.00012 0.00009 1.93917 A4 1.89456 0.00000 0.00004 -0.00025 -0.00021 1.89435 A5 1.93583 0.00003 -0.00007 0.00035 0.00028 1.93611 A6 1.90320 -0.00006 0.00002 -0.00049 -0.00047 1.90273 A7 1.92898 -0.00007 0.00002 -0.00018 -0.00016 1.92881 A8 1.98596 0.00027 0.00018 0.00069 0.00087 1.98683 A9 1.93879 -0.00008 -0.00009 -0.00018 -0.00027 1.93852 A10 1.88851 -0.00008 0.00000 -0.00028 -0.00027 1.88824 A11 1.89996 0.00008 -0.00019 0.00078 0.00059 1.90055 A12 1.81684 -0.00013 0.00005 -0.00084 -0.00079 1.81605 A13 1.90820 0.00001 -0.00010 0.00129 0.00119 1.90939 A14 2.00257 0.00004 0.00031 -0.00073 -0.00042 2.00215 A15 1.90280 0.00010 0.00003 0.00019 0.00021 1.90302 A16 1.93150 0.00003 -0.00006 0.00066 0.00060 1.93211 A17 1.77761 -0.00003 -0.00014 -0.00037 -0.00050 1.77710 A18 1.92765 -0.00016 -0.00010 -0.00098 -0.00108 1.92657 A19 1.87624 0.00005 0.00015 -0.00006 0.00009 1.87632 A20 1.89942 0.00007 -0.00015 0.00043 0.00029 1.89970 A21 1.97551 -0.00017 -0.00005 -0.00077 -0.00083 1.97468 A22 1.86927 0.00000 0.00007 0.00035 0.00042 1.86969 A23 1.91101 0.00007 0.00001 0.00058 0.00059 1.91160 A24 1.92873 0.00000 -0.00002 -0.00046 -0.00048 1.92825 A25 1.94541 -0.00002 -0.00009 0.00009 0.00000 1.94541 A26 1.93852 0.00001 -0.00005 0.00021 0.00016 1.93869 A27 1.92599 -0.00007 0.00004 -0.00052 -0.00048 1.92551 A28 1.88456 0.00000 0.00003 -0.00008 -0.00005 1.88451 A29 1.88396 0.00005 0.00004 0.00020 0.00024 1.88420 A30 1.88320 0.00003 0.00003 0.00011 0.00014 1.88334 A31 1.88697 0.00025 0.00009 0.00042 0.00051 1.88748 A32 1.76472 0.00022 0.00007 0.00081 0.00089 1.76561 A33 1.96345 -0.00048 0.00009 -0.00220 -0.00211 1.96134 D1 -0.89510 0.00001 -0.00005 0.00253 0.00248 -0.89262 D2 1.23375 0.00004 0.00011 0.00252 0.00263 1.23638 D3 -3.00602 0.00001 0.00023 0.00178 0.00202 -3.00400 D4 -3.01449 -0.00002 -0.00003 0.00215 0.00211 -3.01237 D5 -0.88564 0.00002 0.00012 0.00214 0.00226 -0.88338 D6 1.15778 -0.00002 0.00024 0.00140 0.00165 1.15942 D7 1.18326 0.00001 -0.00005 0.00254 0.00250 1.18576 D8 -2.97108 0.00004 0.00011 0.00254 0.00265 -2.96844 D9 -0.92766 0.00001 0.00023 0.00180 0.00203 -0.92563 D10 1.30111 -0.00002 -0.00049 -0.00230 -0.00279 1.29832 D11 -0.88041 -0.00010 -0.00057 -0.00368 -0.00425 -0.88466 D12 -3.05250 0.00000 -0.00068 -0.00199 -0.00268 -3.05518 D13 -2.83100 0.00002 -0.00033 -0.00227 -0.00260 -2.83361 D14 1.27066 -0.00006 -0.00041 -0.00365 -0.00406 1.26660 D15 -0.90143 0.00004 -0.00053 -0.00197 -0.00249 -0.90392 D16 -0.81191 0.00001 -0.00052 -0.00191 -0.00243 -0.81434 D17 -2.99343 -0.00007 -0.00060 -0.00329 -0.00388 -2.99732 D18 1.11766 0.00003 -0.00071 -0.00160 -0.00232 1.11535 D19 1.23660 -0.00009 -0.00009 0.00026 0.00017 1.23676 D20 -0.89132 -0.00001 0.00006 0.00009 0.00014 -0.89117 D21 -2.90235 0.00011 0.00011 0.00047 0.00058 -2.90176 D22 1.06492 0.00006 0.00015 0.00760 0.00775 1.07267 D23 -0.95400 0.00000 0.00006 0.00700 0.00706 -0.94694 D24 -3.10565 0.00007 0.00022 0.00781 0.00803 -3.09762 D25 -1.10433 -0.00002 0.00009 0.00589 0.00598 -1.09835 D26 -3.12325 -0.00007 0.00000 0.00529 0.00528 -3.11796 D27 1.00829 0.00000 0.00016 0.00610 0.00626 1.01455 D28 -3.05936 0.00009 0.00034 0.00652 0.00685 -3.05251 D29 1.20491 0.00004 0.00025 0.00591 0.00616 1.21107 D30 -0.94674 0.00011 0.00041 0.00672 0.00713 -0.93961 D31 1.13671 0.00001 0.00040 0.00223 0.00263 1.13934 D32 -3.13106 0.00006 0.00023 0.00359 0.00382 -3.12724 D33 -1.07878 0.00000 0.00005 0.00373 0.00378 -1.07500 D34 1.10050 -0.00001 -0.00048 0.00085 0.00036 1.10086 D35 -1.00185 -0.00001 -0.00043 0.00074 0.00031 -1.00154 D36 -3.08955 -0.00001 -0.00046 0.00081 0.00034 -3.08921 D37 -3.08984 -0.00002 -0.00032 0.00067 0.00034 -3.08949 D38 1.09100 -0.00001 -0.00027 0.00056 0.00029 1.09129 D39 -0.99671 -0.00001 -0.00030 0.00063 0.00032 -0.99638 D40 -1.03490 0.00002 -0.00024 0.00118 0.00094 -1.03396 D41 -3.13725 0.00003 -0.00019 0.00107 0.00088 -3.13637 D42 1.05823 0.00002 -0.00022 0.00113 0.00092 1.05915 D43 1.84490 0.00009 0.00302 0.00444 0.00746 1.85236 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.016127 0.001800 NO RMS Displacement 0.005096 0.001200 NO Predicted change in Energy=-4.540659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.582573 2.273625 1.166523 2 6 0 1.180841 1.823413 0.375787 3 1 0 1.010247 2.368641 -0.553509 4 1 0 2.229626 1.921751 0.646899 5 6 0 0.848838 0.351970 0.209806 6 1 0 0.895601 -0.162449 1.173526 7 6 0 -0.522624 0.095571 -0.399716 8 1 0 -0.492372 0.319535 -1.467940 9 6 0 -1.664987 0.837453 0.272285 10 1 0 -1.469343 1.904676 0.167736 11 1 0 -1.652389 0.611526 1.339788 12 6 0 -3.026744 0.508387 -0.326160 13 1 0 -3.277450 -0.542454 -0.191904 14 1 0 -3.048500 0.725826 -1.395155 15 1 0 -3.803803 1.102736 0.152336 16 8 0 1.752304 -0.278187 -0.693848 17 8 0 3.019830 -0.373870 -0.057775 18 1 0 3.054719 -1.314064 0.147869 19 8 0 -0.781821 -1.344035 -0.402615 20 8 0 -0.875890 -1.832061 0.797759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088981 0.000000 3 H 1.774949 1.090856 0.000000 4 H 1.762558 1.087714 1.768496 0.000000 5 C 2.163090 1.517538 2.162329 2.135846 0.000000 6 H 2.456113 2.159027 3.066303 2.529989 1.093421 7 C 2.901463 2.547281 2.745942 3.464855 1.522552 8 H 3.451719 2.908714 2.700534 3.801173 2.148191 9 C 2.813144 3.013564 3.191137 4.060056 2.561037 10 H 2.311722 2.659580 2.623705 3.729915 2.790453 11 H 2.790635 3.228802 3.709671 4.155337 2.756875 12 C 4.286180 4.463832 4.450790 5.529365 3.915592 13 H 4.967434 5.078972 5.195150 6.091288 4.241181 14 H 4.705589 4.714685 4.458771 5.784361 4.231419 15 H 4.651865 5.041427 5.027506 6.108817 4.713175 16 O 3.367639 2.426399 2.752461 2.620146 1.424759 17 O 3.801099 2.897915 3.435919 2.528015 2.304702 18 H 4.474446 3.661574 4.270142 3.376433 2.765035 19 O 4.172676 3.806663 4.125317 4.564608 2.431160 20 O 4.372614 4.215530 4.798889 4.874227 2.844357 6 7 8 9 10 6 H 0.000000 7 C 2.133783 0.000000 8 H 3.022601 1.091868 0.000000 9 C 2.892862 1.518871 2.161399 0.000000 10 H 3.298118 2.119232 2.478423 1.090034 0.000000 11 H 2.668133 2.137394 3.051922 1.091221 1.754835 12 C 4.252514 2.538985 2.786102 1.523418 2.149199 13 H 4.407171 2.835371 3.182444 2.172476 3.063828 14 H 4.789894 2.787143 2.589239 2.169544 2.515165 15 H 4.972718 3.476389 3.768855 2.158540 2.468410 16 O 2.057770 2.324114 2.448481 3.722357 3.985753 17 O 2.464376 3.589746 3.847719 4.850129 5.039375 18 H 2.653295 3.883851 4.226268 5.188461 5.552280 19 O 2.587298 1.462756 1.996537 2.448338 3.369289 20 O 2.463125 2.296629 3.147990 2.832861 3.835664 11 12 13 14 15 11 H 0.000000 12 C 2.162145 0.000000 13 H 2.513678 1.088644 0.000000 14 H 3.072800 1.091102 1.763169 0.000000 15 H 2.505975 1.089050 1.761307 1.762746 0.000000 16 O 4.064381 4.857282 5.061640 4.954552 5.787339 17 O 4.975321 6.116492 6.300964 6.310510 6.984732 18 H 5.223546 6.366335 6.388050 6.617503 7.271881 19 O 2.760086 2.911527 2.629656 3.226033 3.927726 20 O 2.620661 3.371508 2.900001 4.008976 4.195507 16 17 18 19 20 16 O 0.000000 17 O 1.421396 0.000000 18 H 1.864889 0.963053 0.000000 19 O 2.764532 3.938615 3.875948 0.000000 20 O 3.398061 4.246751 4.017507 1.299198 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 0.588174 2.288252 1.140370 2 6 0 1.186691 1.823161 0.358484 3 1 0 1.018904 2.352757 -0.580315 4 1 0 2.235255 1.923715 0.629640 5 6 0 0.851525 0.349857 0.217207 6 1 0 0.895498 -0.148059 1.189687 7 6 0 -0.519525 0.086202 -0.390142 8 1 0 -0.486989 0.291736 -1.461997 9 6 0 -1.661258 0.842139 0.267105 10 1 0 -1.462950 1.906957 0.144596 11 1 0 -1.650947 0.634532 1.338346 12 6 0 -3.022792 0.505997 -0.327905 13 1 0 -3.276173 -0.541805 -0.176067 14 1 0 -3.042277 0.705113 -1.400508 15 1 0 -3.799248 1.110260 0.139013 16 8 0 1.755005 -0.297795 -0.673978 17 8 0 3.021254 -0.385475 -0.034218 18 1 0 3.053607 -1.322080 0.187581 19 8 0 -0.782080 -1.352639 -0.368784 20 8 0 -0.879267 -1.819780 0.839624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5632215 1.0493287 0.8334758 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 504.7509999582 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 = 504.7389061260 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000891 0.000048 0.000647 Ang= 0.13 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) = -497.862206913 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 -0.000001048 -0.000030973 -0.000034937 2 6 -0.000041026 -0.000001846 -0.000015335 3 1 0.000005892 -0.000036452 0.000041583 4 1 -0.000031420 -0.000023880 -0.000013673 5 6 -0.000000693 0.000052784 -0.000043983 6 1 -0.000018603 0.000029229 -0.000085508 7 6 -0.000051118 -0.000140951 -0.000035309 8 1 0.000015122 0.000067563 0.000080626 9 6 -0.000004037 0.000079620 0.000067189 10 1 0.000001620 -0.000019346 -0.000017397 11 1 0.000000334 0.000012051 -0.000088813 12 6 -0.000043371 0.000022172 -0.000001710 13 1 0.000025311 0.000073217 0.000004352 14 1 -0.000000502 -0.000011630 0.000042962 15 1 0.000025434 -0.000011587 -0.000022442 16 8 -0.000073626 0.000017542 0.000025514 17 8 0.000123667 -0.000126220 0.000067707 18 1 -0.000010781 0.000124853 -0.000031774 19 8 0.000104953 0.000157880 -0.000198856 20 8 -0.000026110 -0.000234028 0.000259805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259805 RMS 0.000075914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329654 RMS 0.000067094 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= -3.39D-06 DEPred=-4.54D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 7.2189D-01 7.7294D-02 Trust test= 7.46D-01 RLast= 2.58D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00306 0.00337 0.00384 0.00417 0.00612 Eigenvalues --- 0.00672 0.01168 0.03527 0.04022 0.04099 Eigenvalues --- 0.04635 0.04865 0.05072 0.05441 0.05546 Eigenvalues --- 0.05557 0.05798 0.07642 0.07901 0.08405 Eigenvalues --- 0.12114 0.15187 0.15975 0.16000 0.16000 Eigenvalues --- 0.16009 0.16037 0.16097 0.16814 0.17798 Eigenvalues --- 0.19186 0.20942 0.22301 0.25734 0.27509 Eigenvalues --- 0.29084 0.29477 0.30380 0.31403 0.33822 Eigenvalues --- 0.34015 0.34050 0.34075 0.34115 0.34183 Eigenvalues --- 0.34217 0.34352 0.34410 0.35501 0.36094 Eigenvalues --- 0.38893 0.40385 0.50072 0.57941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.34386689D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79203 0.20338 0.00459 Iteration 1 RMS(Cart)= 0.00144015 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 -0.00004 -0.00009 0.00004 -0.00005 2.05782 R2 2.06142 -0.00005 -0.00010 0.00001 -0.00009 2.06133 R3 2.05548 -0.00004 -0.00011 0.00008 -0.00003 2.05545 R4 2.86773 -0.00011 -0.00013 -0.00013 -0.00026 2.86747 R5 2.06627 -0.00009 -0.00014 -0.00002 -0.00016 2.06611 R6 2.87721 -0.00008 -0.00020 0.00007 -0.00013 2.87708 R7 2.69241 -0.00002 -0.00001 -0.00003 -0.00005 2.69236 R8 2.06333 -0.00006 -0.00003 -0.00012 -0.00015 2.06318 R9 2.87025 0.00006 -0.00004 0.00017 0.00013 2.87038 R10 2.76421 0.00006 0.00016 -0.00012 0.00004 2.76425 R11 2.05986 -0.00002 -0.00010 0.00010 0.00000 2.05987 R12 2.06211 -0.00009 -0.00009 -0.00008 -0.00017 2.06194 R13 2.87884 -0.00003 -0.00001 -0.00011 -0.00012 2.87872 R14 2.05724 -0.00008 -0.00011 -0.00001 -0.00012 2.05712 R15 2.06188 -0.00004 -0.00010 0.00004 -0.00006 2.06182 R16 2.05801 -0.00003 -0.00011 0.00008 -0.00003 2.05797 R17 2.68605 0.00012 0.00010 0.00011 0.00021 2.68626 R18 1.81991 -0.00013 -0.00028 0.00021 -0.00006 1.81984 R19 2.45513 0.00033 -0.00026 0.00082 0.00057 2.45570 A1 1.90290 0.00001 -0.00002 0.00007 0.00005 1.90295 A2 1.88742 0.00003 -0.00004 0.00025 0.00020 1.88762 A3 1.93917 -0.00002 -0.00002 -0.00010 -0.00012 1.93904 A4 1.89435 0.00001 0.00005 0.00001 0.00006 1.89441 A5 1.93611 -0.00001 -0.00006 0.00003 -0.00003 1.93608 A6 1.90273 -0.00002 0.00010 -0.00025 -0.00015 1.90258 A7 1.92881 0.00004 0.00004 -0.00003 0.00000 1.92882 A8 1.98683 -0.00010 -0.00017 -0.00010 -0.00027 1.98656 A9 1.93852 0.00000 0.00005 -0.00001 0.00004 1.93856 A10 1.88824 0.00000 0.00006 -0.00026 -0.00021 1.88803 A11 1.90055 -0.00003 -0.00014 0.00017 0.00004 1.90059 A12 1.81605 0.00010 0.00017 0.00025 0.00042 1.81647 A13 1.90939 0.00003 -0.00026 -0.00012 -0.00038 1.90901 A14 2.00215 -0.00014 0.00011 -0.00070 -0.00059 2.00156 A15 1.90302 -0.00002 -0.00004 0.00031 0.00027 1.90329 A16 1.93211 -0.00002 -0.00013 -0.00036 -0.00049 1.93162 A17 1.77710 -0.00002 0.00010 0.00019 0.00029 1.77739 A18 1.92657 0.00018 0.00022 0.00080 0.00101 1.92758 A19 1.87632 -0.00005 -0.00001 -0.00031 -0.00031 1.87601 A20 1.89970 -0.00003 -0.00007 0.00014 0.00007 1.89978 A21 1.97468 0.00011 0.00017 0.00013 0.00030 1.97498 A22 1.86969 0.00002 -0.00008 0.00017 0.00009 1.86978 A23 1.91160 -0.00004 -0.00012 -0.00007 -0.00020 1.91140 A24 1.92825 -0.00002 0.00010 -0.00007 0.00003 1.92828 A25 1.94541 -0.00002 -0.00001 -0.00011 -0.00011 1.94530 A26 1.93869 0.00001 -0.00004 0.00009 0.00005 1.93874 A27 1.92551 0.00000 0.00010 -0.00015 -0.00005 1.92546 A28 1.88451 0.00001 0.00001 0.00003 0.00004 1.88456 A29 1.88420 0.00001 -0.00005 0.00011 0.00007 1.88427 A30 1.88334 0.00000 -0.00003 0.00004 0.00001 1.88336 A31 1.88748 0.00004 -0.00010 0.00024 0.00014 1.88763 A32 1.76561 -0.00001 -0.00018 0.00017 -0.00001 1.76560 A33 1.96134 0.00029 0.00045 0.00015 0.00059 1.96193 D1 -0.89262 0.00000 -0.00052 0.00039 -0.00013 -0.89275 D2 1.23638 -0.00004 -0.00054 -0.00005 -0.00059 1.23579 D3 -3.00400 0.00001 -0.00040 0.00020 -0.00021 -3.00421 D4 -3.01237 0.00001 -0.00044 0.00035 -0.00009 -3.01246 D5 -0.88338 -0.00003 -0.00046 -0.00009 -0.00055 -0.88393 D6 1.15942 0.00002 -0.00032 0.00016 -0.00017 1.15926 D7 1.18576 0.00001 -0.00052 0.00048 -0.00005 1.18571 D8 -2.96844 -0.00003 -0.00054 0.00003 -0.00051 -2.96894 D9 -0.92563 0.00002 -0.00041 0.00028 -0.00012 -0.92576 D10 1.29832 -0.00002 0.00054 -0.00089 -0.00035 1.29797 D11 -0.88466 0.00008 0.00084 0.00022 0.00106 -0.88360 D12 -3.05518 -0.00004 0.00051 -0.00057 -0.00006 -3.05524 D13 -2.83361 -0.00004 0.00052 -0.00120 -0.00068 -2.83429 D14 1.26660 0.00006 0.00081 -0.00009 0.00073 1.26732 D15 -0.90392 -0.00005 0.00048 -0.00088 -0.00040 -0.90432 D16 -0.81434 -0.00002 0.00047 -0.00099 -0.00052 -0.81486 D17 -2.99732 0.00008 0.00076 0.00012 0.00088 -2.99644 D18 1.11535 -0.00004 0.00043 -0.00067 -0.00024 1.11511 D19 1.23676 0.00002 -0.00004 -0.00041 -0.00045 1.23631 D20 -0.89117 -0.00001 -0.00003 -0.00048 -0.00051 -0.89168 D21 -2.90176 -0.00004 -0.00011 -0.00038 -0.00050 -2.90226 D22 1.07267 -0.00003 -0.00160 0.00068 -0.00092 1.07175 D23 -0.94694 -0.00002 -0.00146 0.00057 -0.00090 -0.94784 D24 -3.09762 -0.00005 -0.00165 0.00046 -0.00119 -3.09881 D25 -1.09835 0.00004 -0.00124 0.00169 0.00045 -1.09790 D26 -3.11796 0.00005 -0.00110 0.00157 0.00047 -3.11749 D27 1.01455 0.00003 -0.00129 0.00146 0.00017 1.01472 D28 -3.05251 -0.00003 -0.00140 0.00121 -0.00019 -3.05270 D29 1.21107 -0.00001 -0.00126 0.00109 -0.00017 1.21090 D30 -0.93961 -0.00004 -0.00145 0.00099 -0.00047 -0.94007 D31 1.13934 -0.00004 -0.00052 -0.00053 -0.00105 1.13829 D32 -3.12724 -0.00002 -0.00078 -0.00045 -0.00123 -3.12846 D33 -1.07500 0.00002 -0.00078 -0.00042 -0.00120 -1.07621 D34 1.10086 0.00002 -0.00011 0.00146 0.00135 1.10221 D35 -1.00154 0.00002 -0.00010 0.00143 0.00134 -1.00020 D36 -3.08921 0.00002 -0.00011 0.00143 0.00132 -3.08789 D37 -3.08949 0.00000 -0.00010 0.00110 0.00101 -3.08849 D38 1.09129 0.00000 -0.00008 0.00108 0.00100 1.09229 D39 -0.99638 0.00000 -0.00009 0.00107 0.00098 -0.99540 D40 -1.03396 -0.00001 -0.00021 0.00123 0.00102 -1.03295 D41 -3.13637 -0.00001 -0.00020 0.00121 0.00101 -3.13536 D42 1.05915 -0.00001 -0.00021 0.00120 0.00100 1.06014 D43 1.85236 0.00000 -0.00133 0.00283 0.00150 1.85386 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005870 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-7.526393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.580608 2.272800 1.166050 2 6 0 1.179564 1.822966 0.375658 3 1 0 1.008997 2.367882 -0.553771 4 1 0 2.228185 1.921861 0.647132 5 6 0 0.848606 0.351413 0.209797 6 1 0 0.895391 -0.162802 1.173531 7 6 0 -0.522755 0.094441 -0.399540 8 1 0 -0.492441 0.318916 -1.467573 9 6 0 -1.664645 0.837284 0.272355 10 1 0 -1.467916 1.904280 0.167520 11 1 0 -1.652312 0.611557 1.339809 12 6 0 -3.026719 0.509744 -0.326044 13 1 0 -3.279002 -0.540508 -0.190659 14 1 0 -3.047920 0.726044 -1.395246 15 1 0 -3.802903 1.105842 0.151658 16 8 0 1.752671 -0.278299 -0.693531 17 8 0 3.020438 -0.372637 -0.057484 18 1 0 3.056763 -1.312936 0.147270 19 8 0 -0.781618 -1.345245 -0.402748 20 8 0 -0.874337 -1.834611 0.797511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088953 0.000000 3 H 1.774921 1.090809 0.000000 4 H 1.762652 1.087697 1.768480 0.000000 5 C 2.162862 1.517402 2.162153 2.135605 0.000000 6 H 2.455871 2.158849 3.066079 2.529675 1.093339 7 C 2.900644 2.546884 2.745648 3.464486 1.522484 8 H 3.450372 2.907794 2.699557 3.800423 2.147797 9 C 2.810794 3.011937 3.189605 4.058435 2.560550 10 H 2.308533 2.656894 2.621123 3.727131 2.789168 11 H 2.788522 3.227479 3.708489 4.153909 2.756664 12 C 4.283401 4.462034 4.448768 5.527673 3.915398 13 H 4.965073 5.077945 5.193988 6.090506 4.241820 14 H 4.703075 4.712850 4.456713 5.782610 4.230772 15 H 4.648220 5.038791 5.024416 6.106177 4.712651 16 O 3.367473 2.426299 2.752245 2.619961 1.424736 17 O 3.801071 2.897776 3.435497 2.527622 2.304896 18 H 4.475127 3.661956 4.270038 3.376436 2.765850 19 O 4.172174 3.806535 4.125097 4.564554 2.431356 20 O 4.373044 4.215962 4.799359 4.874355 2.844757 6 7 8 9 10 6 H 0.000000 7 C 2.133510 0.000000 8 H 3.022178 1.091789 0.000000 9 C 2.892417 1.518938 2.161046 0.000000 10 H 3.296985 2.119058 2.477592 1.090034 0.000000 11 H 2.667971 2.137439 3.051612 1.091130 1.754822 12 C 4.252528 2.539235 2.786050 1.523354 2.149000 13 H 4.407861 2.836139 3.183401 2.172289 3.063546 14 H 4.789402 2.786900 2.588718 2.169497 2.515331 15 H 4.972690 3.476510 3.768332 2.158434 2.467776 16 O 2.057714 2.324420 2.448742 3.722299 3.984626 17 O 2.464803 3.590179 3.847976 4.850022 5.037887 18 H 2.654722 3.884928 4.226998 5.189489 5.551902 19 O 2.587506 1.462777 1.996725 2.449272 3.369811 20 O 2.463387 2.297342 3.148671 2.835383 3.837777 11 12 13 14 15 11 H 0.000000 12 C 2.162042 0.000000 13 H 2.513107 1.088579 0.000000 14 H 3.072679 1.091068 1.763117 0.000000 15 H 2.506205 1.089033 1.761284 1.762713 0.000000 16 O 4.064508 4.857842 5.063533 4.954472 5.787451 17 O 4.975506 6.117094 6.303084 6.310443 6.984814 18 H 5.225056 6.368277 6.391616 6.618456 7.273619 19 O 2.761102 2.913305 2.632396 3.226673 3.929804 20 O 2.623560 3.375074 2.904065 4.011184 4.199987 16 17 18 19 20 16 O 0.000000 17 O 1.421509 0.000000 18 H 1.864960 0.963019 0.000000 19 O 2.765059 3.939646 3.877723 0.000000 20 O 3.398012 4.247076 4.018520 1.299498 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 0.585569 2.287616 1.140355 2 6 0 1.184845 1.823217 0.358678 3 1 0 1.016926 2.352672 -0.580122 4 1 0 2.233235 1.924510 0.630164 5 6 0 0.851049 0.349759 0.217207 6 1 0 0.895197 -0.148161 1.189583 7 6 0 -0.519869 0.085365 -0.389948 8 1 0 -0.487361 0.291661 -1.461577 9 6 0 -1.661268 0.841855 0.267396 10 1 0 -1.462119 1.906512 0.144837 11 1 0 -1.651130 0.634209 1.338537 12 6 0 -3.023066 0.507069 -0.327612 13 1 0 -3.277783 -0.540212 -0.174884 14 1 0 -3.042089 0.705279 -1.400357 15 1 0 -3.798757 1.112786 0.138652 16 8 0 1.755236 -0.297039 -0.673842 17 8 0 3.021775 -0.383236 -0.034205 18 1 0 3.055785 -1.320007 0.186497 19 8 0 -0.781765 -1.353627 -0.369210 20 8 0 -0.877449 -1.822405 0.839006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5613227 1.0494355 0.8332963 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 504.7121304824 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 = 504.7000353010 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 -0.000015 -0.000201 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) = -497.862207652 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.000022833 -0.000010735 -0.000019447 2 6 0.000013069 0.000016042 0.000008510 3 1 0.000004015 -0.000013130 0.000016675 4 1 -0.000024581 0.000001022 -0.000005740 5 6 0.000014970 -0.000006947 0.000004083 6 1 0.000009111 0.000002659 -0.000031797 7 6 -0.000001804 -0.000096045 0.000004210 8 1 -0.000005525 0.000003150 0.000008744 9 6 -0.000006617 0.000012917 0.000011967 10 1 -0.000005668 -0.000034673 -0.000008001 11 1 -0.000000717 0.000003338 -0.000019597 12 6 -0.000027014 0.000006110 0.000006522 13 1 0.000007850 0.000021973 -0.000002049 14 1 -0.000000581 -0.000006079 0.000023572 15 1 0.000012083 -0.000013974 -0.000015740 16 8 -0.000056950 -0.000007723 -0.000001803 17 8 0.000057369 -0.000075700 0.000052164 18 1 -0.000027405 0.000097490 -0.000024668 19 8 0.000024316 0.000106284 -0.000024654 20 8 -0.000008754 -0.000005979 0.000017048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106284 RMS 0.000030760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101538 RMS 0.000019774 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= -7.40D-07 DEPred=-7.53D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 5.50D-03 DXMaxT set to 4.29D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00291 0.00337 0.00377 0.00417 0.00638 Eigenvalues --- 0.00675 0.01161 0.03520 0.03946 0.04202 Eigenvalues --- 0.04643 0.04864 0.05119 0.05446 0.05550 Eigenvalues --- 0.05557 0.05799 0.07637 0.07899 0.08408 Eigenvalues --- 0.12106 0.15621 0.15920 0.16000 0.16001 Eigenvalues --- 0.16007 0.16045 0.16168 0.16670 0.17764 Eigenvalues --- 0.19199 0.21430 0.22055 0.25496 0.27042 Eigenvalues --- 0.29071 0.29488 0.30330 0.31203 0.33915 Eigenvalues --- 0.34017 0.34049 0.34088 0.34124 0.34181 Eigenvalues --- 0.34224 0.34321 0.34388 0.35190 0.36572 Eigenvalues --- 0.38764 0.41188 0.53181 0.54941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.76637143D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95557 0.02368 0.01480 0.00595 Iteration 1 RMS(Cart)= 0.00086997 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 -0.00003 -0.00002 -0.00006 -0.00008 2.05774 R2 2.06133 -0.00002 -0.00001 -0.00004 -0.00006 2.06127 R3 2.05545 -0.00003 -0.00002 -0.00004 -0.00006 2.05539 R4 2.86747 0.00000 -0.00002 0.00000 -0.00002 2.86745 R5 2.06611 -0.00003 -0.00002 -0.00006 -0.00008 2.06603 R6 2.87708 0.00001 -0.00002 0.00007 0.00005 2.87713 R7 2.69236 -0.00004 0.00000 -0.00011 -0.00011 2.69225 R8 2.06318 -0.00001 -0.00001 -0.00003 -0.00004 2.06315 R9 2.87038 0.00001 -0.00002 0.00010 0.00007 2.87045 R10 2.76425 -0.00010 0.00002 -0.00032 -0.00030 2.76395 R11 2.05987 -0.00003 -0.00002 -0.00006 -0.00008 2.05979 R12 2.06194 -0.00002 -0.00001 -0.00006 -0.00007 2.06187 R13 2.87872 0.00000 -0.00001 0.00001 0.00000 2.87872 R14 2.05712 -0.00002 -0.00001 -0.00006 -0.00007 2.05705 R15 2.06182 -0.00002 -0.00002 -0.00005 -0.00006 2.06176 R16 2.05797 -0.00002 -0.00002 -0.00004 -0.00005 2.05792 R17 2.68626 0.00004 0.00002 0.00007 0.00009 2.68636 R18 1.81984 -0.00010 -0.00004 -0.00012 -0.00016 1.81968 R19 2.45570 0.00002 -0.00005 0.00020 0.00014 2.45584 A1 1.90295 0.00000 0.00000 0.00003 0.00003 1.90298 A2 1.88762 -0.00001 -0.00001 0.00001 -0.00001 1.88762 A3 1.93904 0.00001 0.00000 0.00003 0.00003 1.93907 A4 1.89441 0.00000 0.00001 -0.00002 -0.00001 1.89439 A5 1.93608 0.00000 -0.00001 0.00000 -0.00002 1.93607 A6 1.90258 0.00000 0.00002 -0.00004 -0.00002 1.90256 A7 1.92882 0.00000 0.00001 0.00003 0.00003 1.92885 A8 1.98656 0.00001 0.00001 0.00008 0.00009 1.98665 A9 1.93856 -0.00001 0.00000 -0.00004 -0.00004 1.93852 A10 1.88803 0.00000 0.00002 -0.00003 -0.00002 1.88802 A11 1.90059 -0.00001 -0.00003 -0.00014 -0.00018 1.90041 A12 1.81647 0.00000 0.00000 0.00010 0.00010 1.81657 A13 1.90901 0.00000 -0.00002 -0.00001 -0.00003 1.90898 A14 2.00156 0.00001 0.00006 -0.00010 -0.00004 2.00152 A15 1.90329 0.00000 -0.00001 0.00008 0.00006 1.90335 A16 1.93162 -0.00001 0.00000 -0.00012 -0.00012 1.93150 A17 1.77739 0.00000 -0.00002 0.00001 -0.00001 1.77738 A18 1.92758 -0.00001 -0.00003 0.00016 0.00013 1.92771 A19 1.87601 -0.00001 0.00003 -0.00017 -0.00014 1.87587 A20 1.89978 0.00000 -0.00002 0.00006 0.00003 1.89981 A21 1.97498 0.00002 0.00000 0.00014 0.00014 1.97511 A22 1.86978 0.00001 -0.00001 0.00006 0.00006 1.86984 A23 1.91140 0.00000 0.00000 -0.00004 -0.00005 1.91136 A24 1.92828 -0.00001 0.00001 -0.00005 -0.00004 1.92824 A25 1.94530 -0.00001 0.00000 -0.00005 -0.00005 1.94525 A26 1.93874 0.00000 -0.00001 0.00002 0.00001 1.93875 A27 1.92546 0.00001 0.00002 0.00004 0.00006 1.92552 A28 1.88456 0.00000 0.00000 -0.00002 -0.00002 1.88454 A29 1.88427 0.00000 0.00000 0.00002 0.00001 1.88428 A30 1.88336 0.00000 0.00000 -0.00002 -0.00002 1.88334 A31 1.88763 -0.00005 -0.00001 -0.00013 -0.00014 1.88749 A32 1.76560 -0.00004 -0.00001 -0.00021 -0.00022 1.76538 A33 1.96193 0.00000 0.00003 0.00005 0.00007 1.96200 D1 -0.89275 0.00000 -0.00005 0.00015 0.00010 -0.89265 D2 1.23579 0.00000 -0.00002 0.00018 0.00017 1.23595 D3 -3.00421 0.00001 -0.00001 0.00034 0.00033 -3.00388 D4 -3.01246 -0.00001 -0.00004 0.00010 0.00006 -3.01241 D5 -0.88393 0.00000 -0.00001 0.00013 0.00012 -0.88381 D6 1.15926 0.00001 0.00000 0.00029 0.00029 1.15954 D7 1.18571 -0.00001 -0.00005 0.00015 0.00010 1.18580 D8 -2.96894 0.00000 -0.00002 0.00018 0.00016 -2.96878 D9 -0.92576 0.00001 -0.00001 0.00034 0.00032 -0.92543 D10 1.29797 0.00000 0.00003 -0.00079 -0.00076 1.29721 D11 -0.88360 -0.00001 -0.00001 -0.00054 -0.00055 -0.88416 D12 -3.05524 -0.00001 -0.00001 -0.00074 -0.00075 -3.05599 D13 -2.83429 0.00000 0.00005 -0.00072 -0.00067 -2.83496 D14 1.26732 0.00000 0.00001 -0.00048 -0.00046 1.26686 D15 -0.90432 0.00000 0.00002 -0.00068 -0.00066 -0.90498 D16 -0.81486 0.00000 0.00002 -0.00085 -0.00083 -0.81569 D17 -2.99644 -0.00001 -0.00002 -0.00061 -0.00062 -2.99706 D18 1.11511 0.00000 -0.00001 -0.00081 -0.00082 1.11429 D19 1.23631 -0.00001 0.00001 -0.00042 -0.00041 1.23590 D20 -0.89168 0.00000 0.00002 -0.00033 -0.00031 -0.89199 D21 -2.90226 0.00000 0.00002 -0.00028 -0.00026 -2.90252 D22 1.07175 0.00000 -0.00011 0.00096 0.00086 1.07261 D23 -0.94784 0.00000 -0.00010 0.00095 0.00085 -0.94699 D24 -3.09881 0.00000 -0.00009 0.00088 0.00078 -3.09803 D25 -1.09790 0.00000 -0.00014 0.00115 0.00102 -1.09689 D26 -3.11749 0.00000 -0.00013 0.00114 0.00101 -3.11649 D27 1.01472 0.00000 -0.00012 0.00107 0.00095 1.01567 D28 -3.05270 0.00001 -0.00010 0.00112 0.00102 -3.05168 D29 1.21090 0.00001 -0.00010 0.00111 0.00101 1.21191 D30 -0.94007 0.00001 -0.00009 0.00103 0.00095 -0.93913 D31 1.13829 0.00001 0.00003 0.00073 0.00076 1.13905 D32 -3.12846 0.00001 0.00000 0.00075 0.00075 -3.12772 D33 -1.07621 0.00000 -0.00002 0.00069 0.00067 -1.07554 D34 1.10221 0.00000 -0.00011 0.00056 0.00045 1.10266 D35 -1.00020 0.00000 -0.00011 0.00060 0.00050 -0.99971 D36 -3.08789 0.00000 -0.00011 0.00058 0.00047 -3.08741 D37 -3.08849 0.00000 -0.00008 0.00041 0.00033 -3.08816 D38 1.09229 0.00000 -0.00008 0.00045 0.00037 1.09266 D39 -0.99540 0.00000 -0.00008 0.00043 0.00035 -0.99505 D40 -1.03295 0.00000 -0.00009 0.00043 0.00034 -1.03260 D41 -3.13536 0.00000 -0.00008 0.00047 0.00039 -3.13497 D42 1.06014 0.00000 -0.00008 0.00045 0.00036 1.06051 D43 1.85386 -0.00001 0.00007 -0.00205 -0.00198 1.85188 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004276 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-9.745234D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.581219 2.272888 1.165862 2 6 0 1.180000 1.822925 0.375469 3 1 0 1.009591 2.367888 -0.553925 4 1 0 2.228626 1.921510 0.646916 5 6 0 0.848655 0.351477 0.209553 6 1 0 0.895222 -0.162782 1.173227 7 6 0 -0.522697 0.094752 -0.399971 8 1 0 -0.492371 0.319935 -1.467837 9 6 0 -1.664626 0.837295 0.272278 10 1 0 -1.468222 1.904276 0.167110 11 1 0 -1.651810 0.611776 1.339735 12 6 0 -3.026898 0.509343 -0.325441 13 1 0 -3.278989 -0.540834 -0.189411 14 1 0 -3.048518 0.725048 -1.394722 15 1 0 -3.802972 1.105592 0.152187 16 8 0 1.752790 -0.278452 -0.693464 17 8 0 3.020452 -0.372546 -0.057063 18 1 0 3.055772 -1.312395 0.149532 19 8 0 -0.781468 -1.344786 -0.404151 20 8 0 -0.875097 -1.834916 0.795807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088911 0.000000 3 H 1.774879 1.090778 0.000000 4 H 1.762589 1.087667 1.768422 0.000000 5 C 2.162838 1.517391 2.162109 2.135559 0.000000 6 H 2.455838 2.158830 3.066011 2.529672 1.093296 7 C 2.900818 2.546972 2.745679 3.464505 1.522509 8 H 3.450071 2.907504 2.699118 3.800137 2.147785 9 C 2.811270 3.012310 3.190104 4.058729 2.560573 10 H 2.309456 2.657651 2.621905 3.727894 2.789427 11 H 2.788538 3.227357 3.708494 4.153694 2.756336 12 C 4.283992 4.462596 4.449679 5.528130 3.915489 13 H 4.965381 5.078290 5.194753 6.090682 4.241797 14 H 4.703977 4.713733 4.458039 5.783429 4.230982 15 H 4.648790 5.039288 5.025211 6.106607 4.712707 16 O 3.367345 2.426209 2.752259 2.619709 1.424679 17 O 3.800490 2.897316 3.435173 2.526909 2.304777 18 H 4.473320 3.660573 4.269214 3.374863 2.764676 19 O 4.172460 3.806515 4.124836 4.564438 2.431304 20 O 4.373997 4.216623 4.799728 4.875039 2.845229 6 7 8 9 10 6 H 0.000000 7 C 2.133488 0.000000 8 H 3.022192 1.091770 0.000000 9 C 2.892176 1.518977 2.160982 0.000000 10 H 3.297099 2.118957 2.476989 1.089992 0.000000 11 H 2.667402 2.137472 3.051545 1.091094 1.754796 12 C 4.252150 2.539383 2.786534 1.523354 2.148934 13 H 4.407238 2.836451 3.184421 2.172226 3.063421 14 H 4.789122 2.786857 2.589083 2.169481 2.515400 15 H 4.972355 3.476619 3.768529 2.158455 2.467625 16 O 2.057508 2.324491 2.449176 3.722402 3.984948 17 O 2.464592 3.590245 3.848342 4.849962 5.038091 18 H 2.652835 3.884257 4.227257 5.188293 5.551018 19 O 2.587768 1.462617 1.996572 2.449286 3.369625 20 O 2.464246 2.297323 3.148642 2.835163 3.837788 11 12 13 14 15 11 H 0.000000 12 C 2.161983 0.000000 13 H 2.512869 1.088543 0.000000 14 H 3.072602 1.091035 1.763051 0.000000 15 H 2.506317 1.089005 1.761240 1.762652 0.000000 16 O 4.064197 4.858135 5.063765 4.954930 5.787675 17 O 4.974933 6.117205 6.303078 6.310819 6.984825 18 H 5.223058 6.367354 6.390570 6.618025 7.272484 19 O 2.761660 2.913064 2.632502 3.225672 3.929802 20 O 2.624013 3.373869 2.902413 4.009438 4.199200 16 17 18 19 20 16 O 0.000000 17 O 1.421558 0.000000 18 H 1.864790 0.962935 0.000000 19 O 2.764640 3.939583 3.877115 0.000000 20 O 3.397985 4.247495 4.017764 1.299574 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 0.586695 2.288089 1.139406 2 6 0 1.185657 1.823112 0.357889 3 1 0 1.017925 2.352237 -0.581094 4 1 0 2.234087 1.924022 0.629236 5 6 0 0.851196 0.349759 0.217025 6 1 0 0.895104 -0.147791 1.189554 7 6 0 -0.519802 0.085593 -0.390111 8 1 0 -0.487319 0.292127 -1.461676 9 6 0 -1.661058 0.842283 0.267344 10 1 0 -1.462049 1.906829 0.143976 11 1 0 -1.650399 0.635307 1.338574 12 6 0 -3.023158 0.507085 -0.326737 13 1 0 -3.277864 -0.539998 -0.172891 14 1 0 -3.042641 0.704236 -1.399635 15 1 0 -3.798597 1.113294 0.139242 16 8 0 1.755272 -0.297803 -0.673493 17 8 0 3.021736 -0.383701 -0.033557 18 1 0 3.054585 -1.319897 0.189382 19 8 0 -0.781864 -1.353211 -0.369702 20 8 0 -0.878460 -1.822215 0.838435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5619200 1.0493971 0.8332405 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 504.7176927558 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 = 504.7055966713 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000006 0.000101 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862207736 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000001524 0.000002294 -0.000002287 2 6 -0.000006590 0.000002908 0.000002676 3 1 -0.000001773 -0.000002774 0.000000246 4 1 -0.000008144 0.000000986 0.000000134 5 6 -0.000001353 0.000001292 0.000001756 6 1 -0.000004512 -0.000003062 0.000008203 7 6 -0.000012094 -0.000047994 0.000002059 8 1 -0.000000830 0.000002386 -0.000007220 9 6 0.000005941 0.000004538 0.000007069 10 1 0.000005010 -0.000001862 -0.000000330 11 1 -0.000001551 0.000001793 0.000001294 12 6 -0.000001208 -0.000002013 -0.000000168 13 1 -0.000001227 0.000000620 -0.000000488 14 1 -0.000000343 -0.000000850 0.000001871 15 1 0.000005887 -0.000002292 -0.000001657 16 8 -0.000012140 0.000001026 -0.000013518 17 8 0.000008672 -0.000023230 0.000010213 18 1 0.000011193 0.000010589 -0.000004028 19 8 0.000007205 0.000027548 0.000026362 20 8 0.000006332 0.000028098 -0.000032186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047994 RMS 0.000011283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057102 RMS 0.000010079 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= -8.39D-08 DEPred=-9.75D-08 R= 8.61D-01 Trust test= 8.61D-01 RLast= 4.51D-03 DXMaxT set to 4.29D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00275 0.00343 0.00372 0.00422 0.00635 Eigenvalues --- 0.00769 0.01192 0.03504 0.03986 0.04181 Eigenvalues --- 0.04612 0.04863 0.05295 0.05458 0.05556 Eigenvalues --- 0.05579 0.05798 0.07629 0.07891 0.08413 Eigenvalues --- 0.12000 0.15864 0.15921 0.15998 0.16003 Eigenvalues --- 0.16025 0.16149 0.16490 0.16812 0.17635 Eigenvalues --- 0.19145 0.20798 0.22219 0.25496 0.27554 Eigenvalues --- 0.28865 0.29214 0.29824 0.31432 0.33277 Eigenvalues --- 0.33973 0.34049 0.34055 0.34124 0.34171 Eigenvalues --- 0.34211 0.34294 0.34370 0.34888 0.36132 Eigenvalues --- 0.39262 0.40954 0.51866 0.59459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.79640651D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84845 0.18818 -0.02551 -0.01432 0.00319 Iteration 1 RMS(Cart)= 0.00031122 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 0.00000 0.00001 -0.00003 -0.00002 2.05772 R2 2.06127 0.00000 0.00001 -0.00002 -0.00001 2.06126 R3 2.05539 -0.00001 0.00001 -0.00004 -0.00003 2.05536 R4 2.86745 0.00000 -0.00001 0.00001 0.00000 2.86746 R5 2.06603 0.00001 0.00001 0.00000 0.00001 2.06604 R6 2.87713 -0.00001 0.00000 -0.00001 -0.00002 2.87711 R7 2.69225 0.00001 0.00002 -0.00001 0.00000 2.69226 R8 2.06315 0.00001 0.00000 0.00002 0.00001 2.06316 R9 2.87045 -0.00001 -0.00001 0.00002 0.00001 2.87046 R10 2.76395 -0.00006 0.00004 -0.00025 -0.00021 2.76374 R11 2.05979 0.00000 0.00001 -0.00003 -0.00002 2.05977 R12 2.06187 0.00000 0.00000 -0.00001 -0.00001 2.06186 R13 2.87872 0.00000 -0.00001 0.00001 0.00000 2.87872 R14 2.05705 0.00000 0.00001 -0.00002 -0.00002 2.05703 R15 2.06176 0.00000 0.00001 -0.00002 -0.00002 2.06174 R16 2.05792 -0.00001 0.00001 -0.00003 -0.00002 2.05790 R17 2.68636 0.00002 0.00000 0.00005 0.00005 2.68641 R18 1.81968 -0.00001 0.00003 -0.00008 -0.00005 1.81964 R19 2.45584 -0.00004 0.00001 -0.00003 -0.00002 2.45582 A1 1.90298 0.00000 0.00000 -0.00001 -0.00001 1.90297 A2 1.88762 0.00000 0.00001 -0.00002 -0.00001 1.88761 A3 1.93907 0.00000 -0.00001 0.00003 0.00003 1.93909 A4 1.89439 0.00000 0.00000 0.00000 0.00001 1.89440 A5 1.93607 0.00000 0.00000 -0.00003 -0.00003 1.93604 A6 1.90256 0.00000 -0.00001 0.00002 0.00001 1.90257 A7 1.92885 0.00000 -0.00001 0.00003 0.00002 1.92887 A8 1.98665 -0.00002 0.00000 -0.00009 -0.00009 1.98656 A9 1.93852 0.00001 0.00000 0.00006 0.00006 1.93858 A10 1.88802 0.00000 -0.00001 -0.00003 -0.00003 1.88798 A11 1.90041 0.00000 0.00003 0.00000 0.00002 1.90044 A12 1.81657 0.00000 -0.00001 0.00003 0.00002 1.81659 A13 1.90898 0.00001 0.00000 0.00004 0.00004 1.90902 A14 2.00152 -0.00001 0.00000 -0.00011 -0.00011 2.00141 A15 1.90335 0.00000 0.00000 -0.00002 -0.00002 1.90334 A16 1.93150 0.00000 0.00000 -0.00001 -0.00001 1.93149 A17 1.77738 0.00000 0.00000 0.00006 0.00006 1.77744 A18 1.92771 0.00001 0.00000 0.00006 0.00006 1.92778 A19 1.87587 0.00000 0.00002 -0.00010 -0.00008 1.87579 A20 1.89981 0.00000 -0.00001 0.00005 0.00004 1.89985 A21 1.97511 0.00000 -0.00002 0.00004 0.00002 1.97513 A22 1.86984 0.00000 0.00000 0.00000 0.00001 1.86985 A23 1.91136 0.00001 0.00001 0.00001 0.00001 1.91137 A24 1.92824 0.00000 0.00000 -0.00001 -0.00001 1.92823 A25 1.94525 0.00000 0.00000 0.00001 0.00001 1.94525 A26 1.93875 0.00000 0.00000 0.00001 0.00001 1.93876 A27 1.92552 0.00000 -0.00001 0.00001 -0.00001 1.92551 A28 1.88454 0.00000 0.00001 -0.00001 -0.00001 1.88453 A29 1.88428 0.00000 0.00001 0.00000 0.00000 1.88428 A30 1.88334 0.00000 0.00001 -0.00001 -0.00001 1.88333 A31 1.88749 0.00002 0.00004 0.00001 0.00004 1.88754 A32 1.76538 0.00002 0.00005 0.00001 0.00006 1.76544 A33 1.96200 -0.00003 -0.00001 -0.00007 -0.00008 1.96192 D1 -0.89265 0.00000 0.00001 0.00001 0.00001 -0.89264 D2 1.23595 0.00000 -0.00001 -0.00007 -0.00008 1.23587 D3 -3.00388 -0.00001 -0.00002 -0.00005 -0.00007 -3.00395 D4 -3.01241 0.00000 0.00001 0.00001 0.00002 -3.01238 D5 -0.88381 0.00000 -0.00001 -0.00006 -0.00007 -0.88388 D6 1.15954 0.00000 -0.00002 -0.00004 -0.00006 1.15948 D7 1.18580 0.00000 0.00001 0.00001 0.00002 1.18583 D8 -2.96878 0.00000 -0.00001 -0.00006 -0.00007 -2.96885 D9 -0.92543 0.00000 -0.00002 -0.00004 -0.00006 -0.92549 D10 1.29721 0.00000 0.00005 0.00002 0.00007 1.29728 D11 -0.88416 0.00000 0.00005 0.00009 0.00013 -0.88402 D12 -3.05599 0.00000 0.00005 0.00010 0.00015 -3.05584 D13 -2.83496 0.00000 0.00003 -0.00002 0.00001 -2.83495 D14 1.26686 0.00000 0.00003 0.00005 0.00008 1.26694 D15 -0.90498 0.00000 0.00003 0.00006 0.00009 -0.90489 D16 -0.81569 0.00000 0.00005 -0.00002 0.00003 -0.81565 D17 -2.99706 0.00000 0.00005 0.00005 0.00010 -2.99696 D18 1.11429 0.00000 0.00005 0.00006 0.00011 1.11441 D19 1.23590 0.00001 0.00004 0.00012 0.00016 1.23606 D20 -0.89199 0.00000 0.00003 0.00005 0.00008 -0.89191 D21 -2.90252 0.00000 0.00003 0.00006 0.00010 -2.90243 D22 1.07261 0.00000 -0.00007 0.00033 0.00026 1.07286 D23 -0.94699 0.00000 -0.00008 0.00035 0.00027 -0.94672 D24 -3.09803 0.00000 -0.00006 0.00029 0.00023 -3.09779 D25 -1.09689 0.00000 -0.00007 0.00037 0.00030 -1.09659 D26 -3.11649 0.00000 -0.00008 0.00039 0.00031 -3.11618 D27 1.01567 0.00000 -0.00006 0.00033 0.00028 1.01594 D28 -3.05168 0.00000 -0.00007 0.00027 0.00020 -3.05148 D29 1.21191 0.00000 -0.00008 0.00029 0.00021 1.21212 D30 -0.93913 0.00000 -0.00006 0.00024 0.00018 -0.93895 D31 1.13905 -0.00001 -0.00010 0.00006 -0.00005 1.13900 D32 -3.12772 0.00000 -0.00010 0.00012 0.00002 -3.12770 D33 -1.07554 0.00001 -0.00010 0.00017 0.00006 -1.07548 D34 1.10266 0.00000 -0.00004 0.00023 0.00020 1.10286 D35 -0.99971 0.00000 -0.00004 0.00024 0.00019 -0.99951 D36 -3.08741 0.00000 -0.00004 0.00024 0.00020 -3.08722 D37 -3.08816 0.00000 -0.00003 0.00015 0.00012 -3.08804 D38 1.09266 0.00000 -0.00003 0.00015 0.00012 1.09278 D39 -0.99505 0.00000 -0.00003 0.00015 0.00012 -0.99493 D40 -1.03260 0.00000 -0.00002 0.00015 0.00013 -1.03247 D41 -3.13497 0.00000 -0.00002 0.00015 0.00013 -3.13484 D42 1.06051 0.00000 -0.00002 0.00015 0.00013 1.06064 D43 1.85188 0.00001 0.00059 0.00060 0.00119 1.85307 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001550 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-2.348453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4247 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.519 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4626 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5234 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4216 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9629 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2996 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0326 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1525 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1004 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5407 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9285 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.0086 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.515 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8268 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.0691 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1754 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8857 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.0819 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3768 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.6788 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.0541 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6668 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.8365 -DE/DX = 0.0 ! ! A18 A(9,7,19) 110.4499 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.4793 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.8511 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1656 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1339 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5127 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4798 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.4544 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0821 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.3239 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9763 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9612 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9072 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.1454 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.149 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.4145 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -51.145 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.8148 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.1098 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -172.5982 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -50.6385 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.437 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 67.9415 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.0987 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.0233 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 74.3248 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -50.6584 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -175.0954 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -162.4311 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 72.5857 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -51.8513 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -46.7355 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -171.7187 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 63.8443 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.8119 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -51.1072 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.3023 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 61.4559 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.2586 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -177.5038 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -62.8469 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -178.5615 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 58.1934 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -174.8483 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 69.4372 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -53.808 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 65.2628 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -179.2049 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -61.6239 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 63.1779 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -57.2789 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -176.8957 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.9384 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.6048 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.0121 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.1638 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.6206 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.7625 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 106.1048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.581219 2.272888 1.165862 2 6 0 1.180000 1.822925 0.375469 3 1 0 1.009591 2.367888 -0.553925 4 1 0 2.228626 1.921510 0.646916 5 6 0 0.848655 0.351477 0.209553 6 1 0 0.895222 -0.162782 1.173227 7 6 0 -0.522697 0.094752 -0.399971 8 1 0 -0.492371 0.319935 -1.467837 9 6 0 -1.664626 0.837295 0.272278 10 1 0 -1.468222 1.904276 0.167110 11 1 0 -1.651810 0.611776 1.339735 12 6 0 -3.026898 0.509343 -0.325441 13 1 0 -3.278989 -0.540834 -0.189411 14 1 0 -3.048518 0.725048 -1.394722 15 1 0 -3.802972 1.105592 0.152187 16 8 0 1.752790 -0.278452 -0.693464 17 8 0 3.020452 -0.372546 -0.057063 18 1 0 3.055772 -1.312395 0.149532 19 8 0 -0.781468 -1.344786 -0.404151 20 8 0 -0.875097 -1.834916 0.795807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088911 0.000000 3 H 1.774879 1.090778 0.000000 4 H 1.762589 1.087667 1.768422 0.000000 5 C 2.162838 1.517391 2.162109 2.135559 0.000000 6 H 2.455838 2.158830 3.066011 2.529672 1.093296 7 C 2.900818 2.546972 2.745679 3.464505 1.522509 8 H 3.450071 2.907504 2.699118 3.800137 2.147785 9 C 2.811270 3.012310 3.190104 4.058729 2.560573 10 H 2.309456 2.657651 2.621905 3.727894 2.789427 11 H 2.788538 3.227357 3.708494 4.153694 2.756336 12 C 4.283992 4.462596 4.449679 5.528130 3.915489 13 H 4.965381 5.078290 5.194753 6.090682 4.241797 14 H 4.703977 4.713733 4.458039 5.783429 4.230982 15 H 4.648790 5.039288 5.025211 6.106607 4.712707 16 O 3.367345 2.426209 2.752259 2.619709 1.424679 17 O 3.800490 2.897316 3.435173 2.526909 2.304777 18 H 4.473320 3.660573 4.269214 3.374863 2.764676 19 O 4.172460 3.806515 4.124836 4.564438 2.431304 20 O 4.373997 4.216623 4.799728 4.875039 2.845229 6 7 8 9 10 6 H 0.000000 7 C 2.133488 0.000000 8 H 3.022192 1.091770 0.000000 9 C 2.892176 1.518977 2.160982 0.000000 10 H 3.297099 2.118957 2.476989 1.089992 0.000000 11 H 2.667402 2.137472 3.051545 1.091094 1.754796 12 C 4.252150 2.539383 2.786534 1.523354 2.148934 13 H 4.407238 2.836451 3.184421 2.172226 3.063421 14 H 4.789122 2.786857 2.589083 2.169481 2.515400 15 H 4.972355 3.476619 3.768529 2.158455 2.467625 16 O 2.057508 2.324491 2.449176 3.722402 3.984948 17 O 2.464592 3.590245 3.848342 4.849962 5.038091 18 H 2.652835 3.884257 4.227257 5.188293 5.551018 19 O 2.587768 1.462617 1.996572 2.449286 3.369625 20 O 2.464246 2.297323 3.148642 2.835163 3.837788 11 12 13 14 15 11 H 0.000000 12 C 2.161983 0.000000 13 H 2.512869 1.088543 0.000000 14 H 3.072602 1.091035 1.763051 0.000000 15 H 2.506317 1.089005 1.761240 1.762652 0.000000 16 O 4.064197 4.858135 5.063765 4.954930 5.787675 17 O 4.974933 6.117205 6.303078 6.310819 6.984825 18 H 5.223058 6.367354 6.390570 6.618025 7.272484 19 O 2.761660 2.913064 2.632502 3.225672 3.929802 20 O 2.624013 3.373869 2.902413 4.009438 4.199200 16 17 18 19 20 16 O 0.000000 17 O 1.421558 0.000000 18 H 1.864790 0.962935 0.000000 19 O 2.764640 3.939583 3.877115 0.000000 20 O 3.397985 4.247495 4.017764 1.299574 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 0.586695 2.288089 1.139406 2 6 0 1.185657 1.823112 0.357889 3 1 0 1.017925 2.352237 -0.581094 4 1 0 2.234087 1.924022 0.629236 5 6 0 0.851196 0.349759 0.217025 6 1 0 0.895104 -0.147791 1.189554 7 6 0 -0.519802 0.085593 -0.390111 8 1 0 -0.487319 0.292127 -1.461676 9 6 0 -1.661058 0.842283 0.267344 10 1 0 -1.462049 1.906829 0.143976 11 1 0 -1.650399 0.635307 1.338574 12 6 0 -3.023158 0.507085 -0.326737 13 1 0 -3.277864 -0.539998 -0.172891 14 1 0 -3.042641 0.704236 -1.399635 15 1 0 -3.798597 1.113294 0.139242 16 8 0 1.755272 -0.297803 -0.673493 17 8 0 3.021736 -0.383701 -0.033557 18 1 0 3.054585 -1.319897 0.189382 19 8 0 -0.781864 -1.353211 -0.369702 20 8 0 -0.878460 -1.822215 0.838435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5619200 1.0493971 0.8332405 ********************************************************************** 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 -- -19.37500 -19.32380 -19.31921 -19.31656 -10.36250 Alpha occ. eigenvalues -- -10.35535 -10.30303 -10.28668 -10.28422 -1.31103 Alpha occ. eigenvalues -- -1.24494 -1.03475 -0.98494 -0.89882 -0.85859 Alpha occ. eigenvalues -- -0.78988 -0.73012 -0.68725 -0.64216 -0.61759 Alpha occ. eigenvalues -- -0.61001 -0.59625 -0.57831 -0.55542 -0.52711 Alpha occ. eigenvalues -- -0.51011 -0.50585 -0.49801 -0.47708 -0.47084 Alpha occ. eigenvalues -- -0.44640 -0.44287 -0.43138 -0.39630 -0.36865 Alpha occ. eigenvalues -- -0.36660 -0.36375 Alpha virt. eigenvalues -- 0.02867 0.03387 0.03871 0.04066 0.05282 Alpha virt. eigenvalues -- 0.05559 0.05966 0.06244 0.06678 0.07900 Alpha virt. eigenvalues -- 0.08271 0.09760 0.10765 0.10975 0.11094 Alpha virt. eigenvalues -- 0.11577 0.11694 0.12156 0.12631 0.13015 Alpha virt. eigenvalues -- 0.13758 0.13864 0.14827 0.15032 0.15383 Alpha virt. eigenvalues -- 0.15827 0.15921 0.16571 0.16967 0.18064 Alpha virt. eigenvalues -- 0.18411 0.18689 0.19555 0.20174 0.20422 Alpha virt. eigenvalues -- 0.21284 0.21665 0.22013 0.22870 0.23267 Alpha virt. eigenvalues -- 0.23542 0.23709 0.24267 0.24916 0.25374 Alpha virt. eigenvalues -- 0.25508 0.26243 0.26637 0.27717 0.28346 Alpha virt. eigenvalues -- 0.28649 0.29204 0.29382 0.29877 0.30477 Alpha virt. eigenvalues -- 0.31429 0.31930 0.32106 0.32566 0.33315 Alpha virt. eigenvalues -- 0.33398 0.34151 0.34738 0.35313 0.35822 Alpha virt. eigenvalues -- 0.36199 0.36490 0.37325 0.37675 0.37772 Alpha virt. eigenvalues -- 0.38186 0.38821 0.38962 0.39655 0.39755 Alpha virt. eigenvalues -- 0.40355 0.40699 0.41276 0.41940 0.42163 Alpha virt. eigenvalues -- 0.42663 0.43340 0.43477 0.44242 0.44279 Alpha virt. eigenvalues -- 0.45117 0.45728 0.46219 0.46309 0.46987 Alpha virt. eigenvalues -- 0.47503 0.48287 0.48488 0.49242 0.49789 Alpha virt. eigenvalues -- 0.51113 0.51417 0.51615 0.52027 0.52577 Alpha virt. eigenvalues -- 0.52800 0.54184 0.54524 0.54796 0.55552 Alpha virt. eigenvalues -- 0.56275 0.56796 0.57479 0.57808 0.58321 Alpha virt. eigenvalues -- 0.58822 0.59657 0.60308 0.61187 0.61593 Alpha virt. eigenvalues -- 0.62459 0.63231 0.63295 0.64302 0.64586 Alpha virt. eigenvalues -- 0.65215 0.65948 0.67317 0.68203 0.68860 Alpha virt. eigenvalues -- 0.70967 0.71349 0.72298 0.72527 0.73557 Alpha virt. eigenvalues -- 0.74171 0.74687 0.75712 0.76763 0.76958 Alpha virt. eigenvalues -- 0.77165 0.77998 0.78742 0.79615 0.80012 Alpha virt. eigenvalues -- 0.80413 0.80863 0.81430 0.81881 0.82562 Alpha virt. eigenvalues -- 0.83132 0.83564 0.85128 0.85569 0.86289 Alpha virt. eigenvalues -- 0.86707 0.87211 0.87608 0.88748 0.89327 Alpha virt. eigenvalues -- 0.89961 0.90399 0.90836 0.91522 0.92044 Alpha virt. eigenvalues -- 0.92830 0.92969 0.93604 0.93771 0.94458 Alpha virt. eigenvalues -- 0.95512 0.96761 0.97101 0.97655 0.98322 Alpha virt. eigenvalues -- 0.98857 0.99713 1.00013 1.00727 1.01037 Alpha virt. eigenvalues -- 1.01345 1.02196 1.02535 1.04026 1.04764 Alpha virt. eigenvalues -- 1.05071 1.06152 1.06409 1.07030 1.07412 Alpha virt. eigenvalues -- 1.07927 1.08267 1.09270 1.10477 1.11107 Alpha virt. eigenvalues -- 1.11205 1.12326 1.12817 1.13343 1.14560 Alpha virt. eigenvalues -- 1.15368 1.15641 1.16117 1.16603 1.17610 Alpha virt. eigenvalues -- 1.18274 1.19102 1.20524 1.20640 1.21867 Alpha virt. eigenvalues -- 1.23215 1.23573 1.24441 1.24643 1.25168 Alpha virt. eigenvalues -- 1.25719 1.27326 1.28030 1.29195 1.30443 Alpha virt. eigenvalues -- 1.30644 1.31637 1.32107 1.33261 1.33944 Alpha virt. eigenvalues -- 1.34900 1.35261 1.36352 1.37938 1.38836 Alpha virt. eigenvalues -- 1.39316 1.39572 1.40672 1.42058 1.43000 Alpha virt. eigenvalues -- 1.43486 1.43979 1.45096 1.46161 1.46533 Alpha virt. eigenvalues -- 1.47301 1.47616 1.48838 1.49115 1.50122 Alpha virt. eigenvalues -- 1.50963 1.51126 1.52023 1.53058 1.55015 Alpha virt. eigenvalues -- 1.55574 1.55985 1.57264 1.57420 1.58112 Alpha virt. eigenvalues -- 1.58445 1.59283 1.60166 1.60567 1.61247 Alpha virt. eigenvalues -- 1.61673 1.63514 1.64742 1.64809 1.65126 Alpha virt. eigenvalues -- 1.65376 1.66576 1.67475 1.67930 1.69061 Alpha virt. eigenvalues -- 1.69935 1.70395 1.70749 1.71363 1.72347 Alpha virt. eigenvalues -- 1.73353 1.74790 1.75835 1.76443 1.77331 Alpha virt. eigenvalues -- 1.77912 1.78592 1.79731 1.80203 1.81095 Alpha virt. eigenvalues -- 1.81840 1.83276 1.84246 1.84831 1.85340 Alpha virt. eigenvalues -- 1.86511 1.87472 1.88373 1.88632 1.90089 Alpha virt. eigenvalues -- 1.91246 1.92556 1.93124 1.93733 1.94682 Alpha virt. eigenvalues -- 1.95482 1.96288 1.97912 1.98507 1.99757 Alpha virt. eigenvalues -- 2.00707 2.01561 2.02779 2.04371 2.05259 Alpha virt. eigenvalues -- 2.06958 2.07359 2.08337 2.09888 2.10812 Alpha virt. eigenvalues -- 2.11169 2.11482 2.12978 2.14715 2.15192 Alpha virt. eigenvalues -- 2.15777 2.16186 2.17916 2.18260 2.19329 Alpha virt. eigenvalues -- 2.20456 2.21527 2.22875 2.23970 2.24834 Alpha virt. eigenvalues -- 2.25342 2.26303 2.27745 2.29229 2.30691 Alpha virt. eigenvalues -- 2.31475 2.31851 2.33467 2.34513 2.36028 Alpha virt. eigenvalues -- 2.36402 2.38272 2.40181 2.40556 2.42222 Alpha virt. eigenvalues -- 2.42625 2.43820 2.46629 2.47985 2.48732 Alpha virt. eigenvalues -- 2.49903 2.51700 2.53678 2.55107 2.57760 Alpha virt. eigenvalues -- 2.59103 2.59625 2.61096 2.64187 2.65549 Alpha virt. eigenvalues -- 2.67523 2.68665 2.69092 2.70216 2.72619 Alpha virt. eigenvalues -- 2.75142 2.76416 2.77398 2.78920 2.80326 Alpha virt. eigenvalues -- 2.81947 2.84656 2.87915 2.88842 2.91876 Alpha virt. eigenvalues -- 2.93325 2.95833 2.96635 2.97837 3.01062 Alpha virt. eigenvalues -- 3.02555 3.04800 3.05686 3.07524 3.11427 Alpha virt. eigenvalues -- 3.11696 3.12444 3.17431 3.19899 3.20295 Alpha virt. eigenvalues -- 3.21208 3.23613 3.23859 3.26856 3.27622 Alpha virt. eigenvalues -- 3.28846 3.29702 3.30856 3.34949 3.35600 Alpha virt. eigenvalues -- 3.37408 3.39436 3.39668 3.41550 3.41861 Alpha virt. eigenvalues -- 3.44069 3.45604 3.45931 3.46725 3.48169 Alpha virt. eigenvalues -- 3.50445 3.51460 3.52153 3.53784 3.54508 Alpha virt. eigenvalues -- 3.54825 3.56482 3.59830 3.62229 3.62558 Alpha virt. eigenvalues -- 3.63512 3.65066 3.65898 3.66651 3.67499 Alpha virt. eigenvalues -- 3.68531 3.69854 3.71569 3.73249 3.73510 Alpha virt. eigenvalues -- 3.74130 3.75360 3.76688 3.78363 3.78691 Alpha virt. eigenvalues -- 3.80681 3.81933 3.83742 3.84863 3.86155 Alpha virt. eigenvalues -- 3.86711 3.88399 3.89944 3.91313 3.93586 Alpha virt. eigenvalues -- 3.94520 3.95755 3.97848 3.99176 4.00086 Alpha virt. eigenvalues -- 4.03042 4.04258 4.05045 4.05605 4.05937 Alpha virt. eigenvalues -- 4.06995 4.07611 4.08966 4.10623 4.12319 Alpha virt. eigenvalues -- 4.13640 4.15491 4.17151 4.18438 4.19201 Alpha virt. eigenvalues -- 4.20860 4.22605 4.24779 4.25938 4.26722 Alpha virt. eigenvalues -- 4.27524 4.30387 4.32506 4.33672 4.34618 Alpha virt. eigenvalues -- 4.36698 4.37020 4.37505 4.40135 4.42334 Alpha virt. eigenvalues -- 4.44229 4.45757 4.46985 4.49317 4.50441 Alpha virt. eigenvalues -- 4.51309 4.53307 4.54812 4.55526 4.58211 Alpha virt. eigenvalues -- 4.59929 4.60617 4.60892 4.62725 4.64478 Alpha virt. eigenvalues -- 4.65187 4.67600 4.68746 4.69676 4.71487 Alpha virt. eigenvalues -- 4.72325 4.74313 4.75435 4.78008 4.79892 Alpha virt. eigenvalues -- 4.82187 4.85852 4.86641 4.88446 4.89631 Alpha virt. eigenvalues -- 4.91343 4.93776 4.94019 4.94880 4.96128 Alpha virt. eigenvalues -- 4.98645 5.00546 5.01393 5.04574 5.07010 Alpha virt. eigenvalues -- 5.07190 5.09122 5.09465 5.11080 5.12153 Alpha virt. eigenvalues -- 5.13105 5.15657 5.16308 5.17999 5.18957 Alpha virt. eigenvalues -- 5.19197 5.20654 5.23231 5.24920 5.28174 Alpha virt. eigenvalues -- 5.29867 5.31478 5.32945 5.34292 5.36935 Alpha virt. eigenvalues -- 5.40217 5.42337 5.43743 5.43960 5.47831 Alpha virt. eigenvalues -- 5.51882 5.53176 5.53676 5.56524 5.58936 Alpha virt. eigenvalues -- 5.62615 5.65789 5.68907 5.70537 5.72707 Alpha virt. eigenvalues -- 5.75423 5.76480 5.79707 5.85254 5.90731 Alpha virt. eigenvalues -- 5.91821 5.94076 5.94455 5.98531 5.99570 Alpha virt. eigenvalues -- 6.00300 6.03775 6.05010 6.08510 6.12096 Alpha virt. eigenvalues -- 6.13947 6.20128 6.25634 6.27705 6.29413 Alpha virt. eigenvalues -- 6.30852 6.32960 6.37187 6.40363 6.43780 Alpha virt. eigenvalues -- 6.44365 6.46986 6.51535 6.52344 6.54315 Alpha virt. eigenvalues -- 6.57156 6.58227 6.62485 6.65015 6.65607 Alpha virt. eigenvalues -- 6.66245 6.69012 6.70201 6.73746 6.77394 Alpha virt. eigenvalues -- 6.78587 6.82986 6.84060 6.89350 6.90156 Alpha virt. eigenvalues -- 6.93794 6.94727 6.99260 7.00481 7.04106 Alpha virt. eigenvalues -- 7.05327 7.08592 7.11495 7.17400 7.17981 Alpha virt. eigenvalues -- 7.20014 7.25643 7.27519 7.29569 7.36399 Alpha virt. eigenvalues -- 7.42040 7.47159 7.51441 7.64194 7.73677 Alpha virt. eigenvalues -- 7.78310 7.86718 7.98608 8.23229 8.32034 Alpha virt. eigenvalues -- 8.36747 13.65174 14.92648 15.51145 15.68550 Alpha virt. eigenvalues -- 17.45553 17.52918 17.92067 18.21320 19.23960 Beta occ. eigenvalues -- -19.36593 -19.31919 -19.31655 -19.30717 -10.36285 Beta occ. eigenvalues -- -10.35510 -10.30281 -10.28670 -10.28424 -1.28278 Beta occ. eigenvalues -- -1.24467 -1.03247 -0.96063 -0.88688 -0.85823 Beta occ. eigenvalues -- -0.78401 -0.72895 -0.68026 -0.63831 -0.61349 Beta occ. eigenvalues -- -0.59605 -0.57470 -0.56857 -0.54454 -0.51229 Beta occ. eigenvalues -- -0.50770 -0.49683 -0.49033 -0.47349 -0.46408 Beta occ. eigenvalues -- -0.44351 -0.43674 -0.42453 -0.39506 -0.36568 Beta occ. eigenvalues -- -0.35001 Beta virt. eigenvalues -- -0.03440 0.02881 0.03410 0.03876 0.04089 Beta virt. eigenvalues -- 0.05304 0.05568 0.06002 0.06283 0.06690 Beta virt. eigenvalues -- 0.07929 0.08305 0.09784 0.10792 0.10991 Beta virt. eigenvalues -- 0.11191 0.11594 0.11752 0.12180 0.12646 Beta virt. eigenvalues -- 0.13029 0.13811 0.13995 0.14873 0.15094 Beta virt. eigenvalues -- 0.15445 0.15866 0.15920 0.16668 0.16995 Beta virt. eigenvalues -- 0.18170 0.18488 0.18786 0.19598 0.20225 Beta virt. eigenvalues -- 0.20693 0.21316 0.21721 0.22059 0.22888 Beta virt. eigenvalues -- 0.23537 0.23705 0.23870 0.24568 0.25101 Beta virt. eigenvalues -- 0.25436 0.25623 0.26326 0.26744 0.27780 Beta virt. eigenvalues -- 0.28378 0.28843 0.29362 0.29488 0.29929 Beta virt. eigenvalues -- 0.30748 0.31439 0.32028 0.32163 0.32652 Beta virt. eigenvalues -- 0.33341 0.33441 0.34172 0.34759 0.35339 Beta virt. eigenvalues -- 0.35851 0.36237 0.36530 0.37352 0.37710 Beta virt. eigenvalues -- 0.37787 0.38209 0.38845 0.39002 0.39684 Beta virt. eigenvalues -- 0.39793 0.40425 0.40756 0.41291 0.41961 Beta virt. eigenvalues -- 0.42185 0.42701 0.43350 0.43506 0.44282 Beta virt. eigenvalues -- 0.44331 0.45155 0.45744 0.46235 0.46343 Beta virt. eigenvalues -- 0.46992 0.47543 0.48333 0.48526 0.49269 Beta virt. eigenvalues -- 0.49803 0.51131 0.51444 0.51639 0.52040 Beta virt. eigenvalues -- 0.52619 0.52804 0.54209 0.54579 0.54814 Beta virt. eigenvalues -- 0.55576 0.56379 0.56869 0.57577 0.57838 Beta virt. eigenvalues -- 0.58345 0.58872 0.59677 0.60351 0.61222 Beta virt. eigenvalues -- 0.61617 0.62498 0.63246 0.63326 0.64337 Beta virt. eigenvalues -- 0.64714 0.65232 0.66034 0.67400 0.68235 Beta virt. eigenvalues -- 0.68912 0.71022 0.71397 0.72367 0.72559 Beta virt. eigenvalues -- 0.73644 0.74283 0.74693 0.75741 0.76786 Beta virt. eigenvalues -- 0.77013 0.77553 0.78083 0.78822 0.79670 Beta virt. eigenvalues -- 0.80120 0.80446 0.80908 0.81499 0.81989 Beta virt. eigenvalues -- 0.82597 0.83156 0.83837 0.85193 0.85719 Beta virt. eigenvalues -- 0.86369 0.86724 0.87269 0.87801 0.88804 Beta virt. eigenvalues -- 0.89373 0.90001 0.90484 0.90890 0.91591 Beta virt. eigenvalues -- 0.92094 0.92909 0.93167 0.93597 0.93968 Beta virt. eigenvalues -- 0.94535 0.95593 0.96817 0.97221 0.97687 Beta virt. eigenvalues -- 0.98354 0.98921 0.99744 1.00062 1.00745 Beta virt. eigenvalues -- 1.01105 1.01438 1.02282 1.02671 1.04063 Beta virt. eigenvalues -- 1.04796 1.05214 1.06202 1.06519 1.07055 Beta virt. eigenvalues -- 1.07450 1.07941 1.08290 1.09325 1.10510 Beta virt. eigenvalues -- 1.11185 1.11294 1.12358 1.12846 1.13367 Beta virt. eigenvalues -- 1.14587 1.15424 1.15708 1.16201 1.16655 Beta virt. eigenvalues -- 1.17650 1.18321 1.19168 1.20565 1.20711 Beta virt. eigenvalues -- 1.21928 1.23238 1.23607 1.24470 1.24682 Beta virt. eigenvalues -- 1.25266 1.25778 1.27361 1.28041 1.29249 Beta virt. eigenvalues -- 1.30489 1.30663 1.31700 1.32127 1.33321 Beta virt. eigenvalues -- 1.33985 1.34949 1.35382 1.36586 1.37990 Beta virt. eigenvalues -- 1.38911 1.39361 1.39675 1.40725 1.42114 Beta virt. eigenvalues -- 1.43163 1.43544 1.44077 1.45108 1.46322 Beta virt. eigenvalues -- 1.46559 1.47437 1.47695 1.49023 1.49146 Beta virt. eigenvalues -- 1.50220 1.51093 1.51360 1.52108 1.53146 Beta virt. eigenvalues -- 1.55110 1.55648 1.56063 1.57287 1.57447 Beta virt. eigenvalues -- 1.58130 1.58574 1.59321 1.60233 1.60651 Beta virt. eigenvalues -- 1.61295 1.61700 1.63605 1.64779 1.64853 Beta virt. eigenvalues -- 1.65183 1.65572 1.66647 1.67502 1.67984 Beta virt. eigenvalues -- 1.69102 1.69983 1.70448 1.70876 1.71492 Beta virt. eigenvalues -- 1.72423 1.73394 1.74840 1.75904 1.76570 Beta virt. eigenvalues -- 1.77378 1.78132 1.78749 1.79801 1.80290 Beta virt. eigenvalues -- 1.81200 1.81909 1.83318 1.84276 1.84903 Beta virt. eigenvalues -- 1.85391 1.86662 1.87574 1.88453 1.88672 Beta virt. eigenvalues -- 1.90218 1.91382 1.92634 1.93372 1.93804 Beta virt. eigenvalues -- 1.94720 1.95603 1.96504 1.98035 1.98772 Beta virt. eigenvalues -- 1.99863 2.00824 2.01677 2.02873 2.04620 Beta virt. eigenvalues -- 2.05540 2.07227 2.07443 2.08450 2.10202 Beta virt. eigenvalues -- 2.10955 2.11390 2.11658 2.13078 2.14852 Beta virt. eigenvalues -- 2.15723 2.16150 2.16324 2.18010 2.18470 Beta virt. eigenvalues -- 2.19625 2.21102 2.21689 2.23159 2.24420 Beta virt. eigenvalues -- 2.24956 2.25706 2.26930 2.27994 2.29461 Beta virt. eigenvalues -- 2.30943 2.31668 2.32179 2.33630 2.35084 Beta virt. eigenvalues -- 2.36453 2.36752 2.38760 2.40351 2.40724 Beta virt. eigenvalues -- 2.42555 2.42799 2.44359 2.46748 2.48404 Beta virt. eigenvalues -- 2.49073 2.50054 2.52112 2.53906 2.55339 Beta virt. eigenvalues -- 2.58008 2.59299 2.59844 2.61325 2.64386 Beta virt. eigenvalues -- 2.65868 2.68090 2.68925 2.69343 2.70362 Beta virt. eigenvalues -- 2.72799 2.75382 2.76906 2.77564 2.79121 Beta virt. eigenvalues -- 2.80582 2.82309 2.84802 2.88060 2.88974 Beta virt. eigenvalues -- 2.92033 2.93596 2.96174 2.96868 2.98084 Beta virt. eigenvalues -- 3.01467 3.02961 3.05078 3.05930 3.07656 Beta virt. eigenvalues -- 3.11580 3.11786 3.12761 3.17623 3.19978 Beta virt. eigenvalues -- 3.20413 3.21283 3.23941 3.24303 3.26881 Beta virt. eigenvalues -- 3.27726 3.28915 3.29836 3.31004 3.35347 Beta virt. eigenvalues -- 3.36052 3.37693 3.39474 3.39879 3.41742 Beta virt. eigenvalues -- 3.42090 3.44403 3.45662 3.45996 3.46913 Beta virt. eigenvalues -- 3.48314 3.50489 3.51509 3.52290 3.53891 Beta virt. eigenvalues -- 3.54596 3.54846 3.56514 3.59924 3.62266 Beta virt. eigenvalues -- 3.62680 3.63599 3.65162 3.65976 3.66787 Beta virt. eigenvalues -- 3.67648 3.68664 3.69961 3.71610 3.73293 Beta virt. eigenvalues -- 3.73609 3.74153 3.75393 3.76720 3.78387 Beta virt. eigenvalues -- 3.78771 3.80720 3.81998 3.83802 3.84931 Beta virt. eigenvalues -- 3.86197 3.86774 3.88463 3.90039 3.91372 Beta virt. eigenvalues -- 3.93662 3.94571 3.95842 3.97898 3.99264 Beta virt. eigenvalues -- 4.00129 4.03078 4.04357 4.05109 4.05643 Beta virt. eigenvalues -- 4.06007 4.07069 4.07802 4.09010 4.10676 Beta virt. eigenvalues -- 4.12390 4.13685 4.15528 4.17208 4.18526 Beta virt. eigenvalues -- 4.19315 4.20944 4.22685 4.24869 4.26143 Beta virt. eigenvalues -- 4.26778 4.27573 4.30482 4.32556 4.33818 Beta virt. eigenvalues -- 4.34706 4.36819 4.37267 4.37587 4.40200 Beta virt. eigenvalues -- 4.43115 4.44324 4.45895 4.47100 4.49439 Beta virt. eigenvalues -- 4.50682 4.51351 4.53848 4.55118 4.55760 Beta virt. eigenvalues -- 4.58420 4.60241 4.60648 4.61156 4.62858 Beta virt. eigenvalues -- 4.64577 4.65276 4.68681 4.68890 4.70371 Beta virt. eigenvalues -- 4.71570 4.72445 4.75516 4.75619 4.78180 Beta virt. eigenvalues -- 4.80011 4.82716 4.85997 4.86826 4.88893 Beta virt. eigenvalues -- 4.89858 4.91475 4.93829 4.94267 4.95019 Beta virt. eigenvalues -- 4.96191 4.98909 5.00638 5.01477 5.04607 Beta virt. eigenvalues -- 5.07149 5.07416 5.09152 5.09530 5.11153 Beta virt. eigenvalues -- 5.12343 5.13176 5.15681 5.16337 5.18068 Beta virt. eigenvalues -- 5.18984 5.19280 5.20694 5.23295 5.24944 Beta virt. eigenvalues -- 5.28286 5.29982 5.31537 5.33006 5.34328 Beta virt. eigenvalues -- 5.36995 5.40296 5.42432 5.43767 5.44004 Beta virt. eigenvalues -- 5.47955 5.51953 5.53295 5.53739 5.56612 Beta virt. eigenvalues -- 5.58980 5.62697 5.65867 5.68961 5.70631 Beta virt. eigenvalues -- 5.72776 5.75462 5.77041 5.79934 5.85303 Beta virt. eigenvalues -- 5.91174 5.92603 5.94205 5.94568 5.98824 Beta virt. eigenvalues -- 5.99951 6.01327 6.04584 6.06115 6.08835 Beta virt. eigenvalues -- 6.12291 6.14011 6.20952 6.27055 6.29096 Beta virt. eigenvalues -- 6.30135 6.32237 6.34757 6.38949 6.41504 Beta virt. eigenvalues -- 6.44096 6.44633 6.47140 6.51833 6.53910 Beta virt. eigenvalues -- 6.55803 6.57628 6.59268 6.62839 6.65804 Beta virt. eigenvalues -- 6.66614 6.67565 6.69910 6.71520 6.75033 Beta virt. eigenvalues -- 6.77633 6.79362 6.87228 6.88147 6.90696 Beta virt. eigenvalues -- 6.91022 6.94763 6.95215 7.00554 7.02437 Beta virt. eigenvalues -- 7.05017 7.07096 7.09104 7.11930 7.18531 Beta virt. eigenvalues -- 7.21033 7.21266 7.26788 7.27930 7.31563 Beta virt. eigenvalues -- 7.37448 7.42852 7.48725 7.52917 7.64450 Beta virt. eigenvalues -- 7.73805 7.78805 7.87449 7.99867 8.23241 Beta virt. eigenvalues -- 8.32998 8.36846 13.67915 14.92762 15.51190 Beta virt. eigenvalues -- 15.69767 17.45565 17.52942 17.92064 18.21326 Beta virt. eigenvalues -- 19.24000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.436108 0.293668 0.016135 -0.089571 0.097907 0.045940 2 C 0.293668 6.300130 0.311970 0.566515 -0.453608 -0.257017 3 H 0.016135 0.311970 0.427579 -0.064523 0.045374 0.024329 4 H -0.089571 0.566515 -0.064523 0.627176 -0.178919 -0.116459 5 C 0.097907 -0.453608 0.045374 -0.178919 6.318876 0.488529 6 H 0.045940 -0.257017 0.024329 -0.116459 0.488529 0.852854 7 C -0.018687 0.090144 -0.010966 0.016107 -0.329258 -0.147140 8 H -0.000844 -0.011949 -0.030566 0.005956 -0.183443 -0.021044 9 C 0.002534 0.009471 0.005878 0.003371 0.078673 -0.053821 10 H -0.024986 0.018778 -0.003019 0.007486 -0.039825 -0.010346 11 H -0.006309 0.028861 -0.007542 0.008590 -0.083901 -0.059373 12 C 0.000808 -0.009009 0.000238 -0.001456 0.006157 0.008249 13 H -0.000196 -0.000295 -0.000123 0.000018 0.008933 -0.000184 14 H 0.000220 0.000554 0.000691 -0.000085 0.004959 0.000328 15 H -0.000053 -0.000484 -0.000089 -0.000162 -0.001899 0.000089 16 O -0.010365 0.101083 -0.002649 0.048519 -0.163281 -0.020912 17 O 0.006735 0.055483 0.005468 -0.052527 -0.124255 0.041036 18 H -0.002022 -0.012943 0.000607 0.000916 -0.001054 0.024167 19 O 0.002801 0.009879 0.005528 -0.002696 0.046392 0.037711 20 O -0.002235 -0.004095 -0.002136 0.001408 0.054501 -0.026391 7 8 9 10 11 12 1 H -0.018687 -0.000844 0.002534 -0.024986 -0.006309 0.000808 2 C 0.090144 -0.011949 0.009471 0.018778 0.028861 -0.009009 3 H -0.010966 -0.030566 0.005878 -0.003019 -0.007542 0.000238 4 H 0.016107 0.005956 0.003371 0.007486 0.008590 -0.001456 5 C -0.329258 -0.183443 0.078673 -0.039825 -0.083901 0.006157 6 H -0.147140 -0.021044 -0.053821 -0.010346 -0.059373 0.008249 7 C 6.410251 0.234418 -0.403864 -0.041355 -0.093411 0.062668 8 H 0.234418 0.664014 -0.045982 0.023288 0.022649 -0.025359 9 C -0.403864 -0.045982 6.089905 0.335337 0.445748 -0.047022 10 H -0.041355 0.023288 0.335337 0.507987 -0.029333 -0.079889 11 H -0.093411 0.022649 0.445748 -0.029333 0.563521 -0.082917 12 C 0.062668 -0.025359 -0.047022 -0.079889 -0.082917 6.068029 13 H -0.027792 -0.004491 -0.002899 0.008431 -0.010152 0.363550 14 H -0.000486 -0.014461 0.016776 -0.006932 -0.010653 0.402297 15 H -0.003703 0.002085 -0.025269 -0.006747 0.010567 0.424294 16 O -0.082663 0.027668 0.004606 -0.000028 0.002102 -0.000121 17 O -0.039674 -0.010374 0.000095 0.000018 -0.001016 -0.000431 18 H 0.008963 -0.000595 -0.000460 0.000234 0.000088 -0.000077 19 O -0.298862 0.043750 0.027891 -0.002927 0.003449 -0.007802 20 O -0.156913 -0.015070 0.006133 0.012217 0.046718 -0.006928 13 14 15 16 17 18 1 H -0.000196 0.000220 -0.000053 -0.010365 0.006735 -0.002022 2 C -0.000295 0.000554 -0.000484 0.101083 0.055483 -0.012943 3 H -0.000123 0.000691 -0.000089 -0.002649 0.005468 0.000607 4 H 0.000018 -0.000085 -0.000162 0.048519 -0.052527 0.000916 5 C 0.008933 0.004959 -0.001899 -0.163281 -0.124255 -0.001054 6 H -0.000184 0.000328 0.000089 -0.020912 0.041036 0.024167 7 C -0.027792 -0.000486 -0.003703 -0.082663 -0.039674 0.008963 8 H -0.004491 -0.014461 0.002085 0.027668 -0.010374 -0.000595 9 C -0.002899 0.016776 -0.025269 0.004606 0.000095 -0.000460 10 H 0.008431 -0.006932 -0.006747 -0.000028 0.000018 0.000234 11 H -0.010152 -0.010653 0.010567 0.002102 -0.001016 0.000088 12 C 0.363550 0.402297 0.424294 -0.000121 -0.000431 -0.000077 13 H 0.349326 0.010481 -0.005580 0.000086 -0.000100 -0.000035 14 H 0.010481 0.356560 -0.005683 0.000351 0.000040 0.000036 15 H -0.005580 -0.005683 0.362794 -0.000144 -0.000022 -0.000022 16 O 0.000086 0.000351 -0.000144 8.765276 -0.185169 0.020455 17 O -0.000100 0.000040 -0.000022 -0.185169 8.453367 0.181670 18 H -0.000035 0.000036 -0.000022 0.020455 0.181670 0.608229 19 O 0.000000 -0.003678 0.002863 -0.020499 0.003929 -0.001999 20 O 0.012636 -0.001049 0.000467 0.006037 0.001570 -0.000711 19 20 1 H 0.002801 -0.002235 2 C 0.009879 -0.004095 3 H 0.005528 -0.002136 4 H -0.002696 0.001408 5 C 0.046392 0.054501 6 H 0.037711 -0.026391 7 C -0.298862 -0.156913 8 H 0.043750 -0.015070 9 C 0.027891 0.006133 10 H -0.002927 0.012217 11 H 0.003449 0.046718 12 C -0.007802 -0.006928 13 H 0.000000 0.012636 14 H -0.003678 -0.001049 15 H 0.002863 0.000467 16 O -0.020499 0.006037 17 O 0.003929 0.001570 18 H -0.001999 -0.000711 19 O 8.740281 -0.309506 20 O -0.309506 8.796157 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002660 -0.002509 0.001758 -0.005919 -0.002386 0.004778 2 C -0.002509 -0.009933 -0.001694 0.006471 0.025017 0.004259 3 H 0.001758 -0.001694 0.002921 -0.005290 -0.003023 0.003164 4 H -0.005919 0.006471 -0.005290 0.023722 -0.001085 -0.013123 5 C -0.002386 0.025017 -0.003023 -0.001085 0.015499 -0.046711 6 H 0.004778 0.004259 0.003164 -0.013123 -0.046711 0.026081 7 C 0.002162 -0.004442 0.000996 -0.000531 0.018915 0.005488 8 H 0.000220 -0.003588 0.000514 -0.000786 0.000730 0.004123 9 C -0.002827 -0.008661 -0.002364 0.001958 0.014342 0.001100 10 H 0.002274 0.004114 0.002921 -0.002299 -0.011233 0.008283 11 H -0.001586 -0.007151 -0.001203 0.001568 0.016867 -0.003270 12 C 0.000218 -0.001293 0.000059 -0.000223 0.000186 -0.000098 13 H -0.000031 -0.000140 -0.000032 0.000051 0.001045 0.000115 14 H -0.000047 -0.000331 -0.000074 0.000039 0.000222 -0.000299 15 H 0.000092 -0.000235 0.000068 -0.000116 0.000097 0.000356 16 O 0.001020 -0.003929 0.001594 -0.004650 0.002363 0.008418 17 O -0.000278 0.000882 -0.000453 0.001785 0.001250 -0.003842 18 H -0.000024 -0.000461 -0.000009 -0.000150 0.000585 0.000932 19 O 0.000030 0.001306 0.000460 -0.000858 -0.029147 0.006541 20 O -0.000004 0.001237 -0.000051 0.000666 0.009920 -0.013946 7 8 9 10 11 12 1 H 0.002162 0.000220 -0.002827 0.002274 -0.001586 0.000218 2 C -0.004442 -0.003588 -0.008661 0.004114 -0.007151 -0.001293 3 H 0.000996 0.000514 -0.002364 0.002921 -0.001203 0.000059 4 H -0.000531 -0.000786 0.001958 -0.002299 0.001568 -0.000223 5 C 0.018915 0.000730 0.014342 -0.011233 0.016867 0.000186 6 H 0.005488 0.004123 0.001100 0.008283 -0.003270 -0.000098 7 C -0.067497 -0.013438 0.015124 -0.012052 0.008758 0.002317 8 H -0.013438 0.003933 0.002154 0.006723 -0.001933 -0.003273 9 C 0.015124 0.002154 0.028718 -0.016469 0.001231 -0.005889 10 H -0.012052 0.006723 -0.016469 0.069677 -0.025070 -0.021496 11 H 0.008758 -0.001933 0.001231 -0.025070 0.007054 0.008864 12 C 0.002317 -0.003273 -0.005889 -0.021496 0.008864 0.015497 13 H 0.002765 0.000292 0.000757 0.002017 -0.002269 -0.001336 14 H -0.000629 -0.001564 0.000504 -0.005419 0.002635 0.001285 15 H 0.001539 0.000022 -0.001963 -0.001396 -0.001779 0.003059 16 O -0.003825 -0.000901 -0.001565 0.000407 -0.000870 0.000098 17 O 0.001246 0.000070 0.000563 -0.000119 0.000243 -0.000082 18 H -0.000706 -0.000075 -0.000111 -0.000035 -0.000012 0.000006 19 O 0.020365 0.008556 -0.012849 -0.008900 0.004940 0.006456 20 O 0.016226 0.001276 -0.007379 0.006395 -0.009818 -0.002857 13 14 15 16 17 18 1 H -0.000031 -0.000047 0.000092 0.001020 -0.000278 -0.000024 2 C -0.000140 -0.000331 -0.000235 -0.003929 0.000882 -0.000461 3 H -0.000032 -0.000074 0.000068 0.001594 -0.000453 -0.000009 4 H 0.000051 0.000039 -0.000116 -0.004650 0.001785 -0.000150 5 C 0.001045 0.000222 0.000097 0.002363 0.001250 0.000585 6 H 0.000115 -0.000299 0.000356 0.008418 -0.003842 0.000932 7 C 0.002765 -0.000629 0.001539 -0.003825 0.001246 -0.000706 8 H 0.000292 -0.001564 0.000022 -0.000901 0.000070 -0.000075 9 C 0.000757 0.000504 -0.001963 -0.001565 0.000563 -0.000111 10 H 0.002017 -0.005419 -0.001396 0.000407 -0.000119 -0.000035 11 H -0.002269 0.002635 -0.001779 -0.000870 0.000243 -0.000012 12 C -0.001336 0.001285 0.003059 0.000098 -0.000082 0.000006 13 H 0.000228 -0.000890 -0.000457 -0.000044 0.000017 -0.000001 14 H -0.000890 0.002295 0.000883 -0.000021 0.000009 0.000002 15 H -0.000457 0.000883 -0.000603 0.000042 -0.000018 -0.000001 16 O -0.000044 -0.000021 0.000042 0.003631 -0.001786 0.000080 17 O 0.000017 0.000009 -0.000018 -0.001786 0.001559 -0.000262 18 H -0.000001 0.000002 -0.000001 0.000080 -0.000262 0.000081 19 O -0.003431 0.003148 -0.000446 0.002410 -0.002397 0.000499 20 O 0.000548 -0.001303 0.000067 -0.000638 0.000996 0.000107 19 20 1 H 0.000030 -0.000004 2 C 0.001306 0.001237 3 H 0.000460 -0.000051 4 H -0.000858 0.000666 5 C -0.029147 0.009920 6 H 0.006541 -0.013946 7 C 0.020365 0.016226 8 H 0.008556 0.001276 9 C -0.012849 -0.007379 10 H -0.008900 0.006395 11 H 0.004940 -0.009818 12 C 0.006456 -0.002857 13 H -0.003431 0.000548 14 H 0.003148 -0.001303 15 H -0.000446 0.000067 16 O 0.002410 -0.000638 17 O -0.002397 0.000996 18 H 0.000499 0.000107 19 O 0.474871 -0.174094 20 O -0.174094 0.869628 Mulliken charges and spin densities: 1 2 1 H 0.252407 -0.000400 2 C -1.037134 -0.001082 3 H 0.277815 0.000261 4 H 0.220333 0.001231 5 C 0.409144 0.013454 6 H 0.189455 -0.007648 7 C 0.832222 -0.007218 8 H 0.340351 0.003055 9 C -0.447101 0.006376 10 H 0.331612 -0.001678 11 H 0.252316 -0.002803 12 C -1.075278 0.001499 13 H 0.298386 -0.000796 14 H 0.249734 0.000446 15 H 0.246698 -0.000789 16 O -0.490353 0.001831 17 O -0.335845 -0.000616 18 H 0.174553 0.000443 19 O -0.276504 0.297459 20 O -0.412811 0.696975 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.286579 0.000010 5 C 0.598599 0.005805 7 C 1.172573 -0.004163 9 C 0.136827 0.001895 12 C -0.280460 0.000360 16 O -0.490353 0.001831 17 O -0.161292 -0.000172 19 O -0.276504 0.297459 20 O -0.412811 0.696975 Electronic spatial extent (au): = 1427.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6733 Y= 1.9941 Z= 0.5295 Tot= 2.1703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0862 YY= -55.1414 ZZ= -55.2371 XY= -6.2014 XZ= 3.6505 YZ= 0.0891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0687 YY= 0.0135 ZZ= -0.0822 XY= -6.2014 XZ= 3.6505 YZ= 0.0891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7874 YYY= -8.1112 ZZZ= -1.7131 XYY= 17.5778 XXY= -15.5198 XXZ= 8.0456 XZZ= 1.9789 YZZ= -1.7928 YYZ= -1.1816 XYZ= -3.4100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.3166 YYYY= -472.8118 ZZZZ= -148.4213 XXXY= -47.3849 XXXZ= 11.0344 YYYX= -22.8424 YYYZ= 0.6765 ZZZX= -2.1003 ZZZY= -3.7971 XXYY= -241.4600 XXZZ= -226.4877 YYZZ= -103.8665 XXYZ= -4.5039 YYXZ= 2.2294 ZZXY= -2.1458 N-N= 5.047055966713D+02 E-N=-2.176281109976D+03 KE= 4.950153697500D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03426 0.01222 0.01143 2 C(13) -0.00096 -1.07917 -0.38508 -0.35997 3 H(1) 0.00019 0.84087 0.30004 0.28048 4 H(1) 0.00034 1.54166 0.55010 0.51424 5 C(13) 0.00263 2.95655 1.05497 0.98620 6 H(1) -0.00014 -0.63956 -0.22821 -0.21333 7 C(13) -0.01038 -11.66534 -4.16248 -3.89114 8 H(1) -0.00032 -1.43161 -0.51083 -0.47753 9 C(13) 0.00343 3.85077 1.37405 1.28448 10 H(1) -0.00039 -1.74894 -0.62407 -0.58338 11 H(1) -0.00007 -0.31506 -0.11242 -0.10509 12 C(13) -0.00082 -0.92086 -0.32858 -0.30716 13 H(1) 0.00001 0.03722 0.01328 0.01241 14 H(1) 0.00000 -0.00988 -0.00353 -0.00330 15 H(1) 0.00000 -0.01477 -0.00527 -0.00493 16 O(17) -0.00016 0.09676 0.03453 0.03228 17 O(17) 0.00073 -0.44136 -0.15749 -0.14722 18 H(1) 0.00004 0.17880 0.06380 0.05964 19 O(17) 0.04088 -24.78072 -8.84238 -8.26596 20 O(17) 0.04006 -24.28481 -8.66542 -8.10054 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001203 0.002814 -0.001611 2 Atom -0.000081 0.001939 -0.001857 3 Atom -0.000812 0.002251 -0.001440 4 Atom 0.000327 0.001042 -0.001370 5 Atom 0.009689 -0.005886 -0.003803 6 Atom 0.002263 0.002851 -0.005114 7 Atom -0.008404 0.015602 -0.007198 8 Atom -0.006598 0.007271 -0.000673 9 Atom -0.004639 0.008280 -0.003642 10 Atom -0.003186 0.006304 -0.003118 11 Atom -0.006377 0.009969 -0.003592 12 Atom 0.002055 0.001348 -0.003403 13 Atom 0.009069 -0.004053 -0.005016 14 Atom 0.000459 0.000691 -0.001149 15 Atom 0.001324 0.000747 -0.002072 16 Atom 0.004004 0.003261 -0.007265 17 Atom 0.003263 -0.000709 -0.002555 18 Atom 0.004595 -0.002285 -0.002310 19 Atom 1.570018 -0.696952 -0.873066 20 Atom 2.831793 -1.324959 -1.506834 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001591 0.000345 0.000940 2 Atom 0.002591 0.000182 0.000008 3 Atom 0.001674 -0.000416 -0.000860 4 Atom 0.002030 0.000173 0.000212 5 Atom 0.008829 0.017033 -0.000074 6 Atom 0.012355 0.004151 0.002947 7 Atom 0.004486 -0.001216 -0.004624 8 Atom 0.002577 -0.002164 -0.011770 9 Atom -0.012967 -0.011018 0.008596 10 Atom -0.001050 -0.000487 -0.000499 11 Atom -0.005359 -0.001572 0.004885 12 Atom -0.006529 0.001429 -0.001509 13 Atom -0.007055 0.002817 -0.001843 14 Atom -0.003614 0.002509 -0.002573 15 Atom -0.003121 0.000306 -0.000283 16 Atom 0.009394 -0.002943 -0.003715 17 Atom 0.000460 -0.000826 -0.000062 18 Atom 0.000582 -0.000407 -0.000160 19 Atom -0.453739 0.000403 0.001328 20 Atom -0.814850 0.020664 0.013717 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.966 -0.345 -0.322 -0.3475 -0.0704 0.9350 1 H(1) Bbb -0.0018 -0.935 -0.334 -0.312 0.8802 -0.3683 0.2994 Bcc 0.0036 1.900 0.678 0.634 0.3233 0.9270 0.1900 Baa -0.0020 -0.269 -0.096 -0.090 -0.5838 0.3825 0.7162 2 C(13) Bbb -0.0017 -0.229 -0.082 -0.077 0.5835 -0.4158 0.6976 Bcc 0.0037 0.498 0.178 0.166 0.5646 0.8251 0.0196 Baa -0.0016 -0.879 -0.314 -0.293 0.3703 0.0458 0.9278 3 H(1) Bbb -0.0015 -0.820 -0.293 -0.274 0.8402 -0.4424 -0.3135 Bcc 0.0032 1.700 0.607 0.567 0.3961 0.8956 -0.2023 Baa -0.0014 -0.741 -0.264 -0.247 0.1702 -0.2258 0.9592 4 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 0.7481 -0.6040 -0.2749 Bcc 0.0028 1.475 0.526 0.492 0.6414 0.7643 0.0662 Baa -0.0178 -2.385 -0.851 -0.796 -0.5717 0.4290 0.6994 5 C(13) Bbb -0.0053 -0.718 -0.256 -0.239 0.0486 0.8686 -0.4931 Bcc 0.0231 3.103 1.107 1.035 0.8190 0.2479 0.5174 Baa -0.0100 -5.343 -1.907 -1.782 0.7279 -0.6468 -0.2277 6 H(1) Bbb -0.0061 -3.247 -1.159 -1.083 0.0084 -0.3236 0.9462 Bcc 0.0161 8.590 3.065 2.865 0.6857 0.6906 0.2301 Baa -0.0093 -1.252 -0.447 -0.417 0.9507 -0.1178 0.2869 7 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.2545 0.2322 0.9388 Bcc 0.0173 2.327 0.830 0.776 0.1772 0.9655 -0.1907 Baa -0.0092 -4.884 -1.743 -1.629 0.1202 0.5657 0.8158 8 H(1) Bbb -0.0071 -3.767 -1.344 -1.257 0.9820 -0.1882 -0.0141 Bcc 0.0162 8.651 3.087 2.886 0.1456 0.8028 -0.5782 Baa -0.0160 -2.147 -0.766 -0.716 0.8006 0.2319 0.5525 9 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 -0.2961 -0.6484 0.7013 Bcc 0.0229 3.078 1.098 1.027 -0.5209 0.7251 0.4505 Baa -0.0038 -2.008 -0.717 -0.670 0.7507 0.1106 0.6513 10 H(1) Bbb -0.0027 -1.428 -0.509 -0.476 -0.6521 -0.0342 0.7574 Bcc 0.0064 3.436 1.226 1.146 -0.1060 0.9933 -0.0464 Baa -0.0080 -4.258 -1.519 -1.420 0.9602 0.2770 0.0356 11 H(1) Bbb -0.0052 -2.754 -0.983 -0.919 0.0486 -0.2912 0.9554 Bcc 0.0131 7.012 2.502 2.339 -0.2750 0.9157 0.2931 Baa -0.0048 -0.651 -0.232 -0.217 0.6726 0.7332 0.1005 12 C(13) Bbb -0.0038 -0.503 -0.180 -0.168 -0.1932 0.0428 0.9802 Bcc 0.0086 1.154 0.412 0.385 0.7144 -0.6787 0.1704 Baa -0.0073 -3.901 -1.392 -1.301 0.3305 0.8913 0.3103 13 H(1) Bbb -0.0055 -2.908 -1.038 -0.970 -0.2870 -0.2183 0.9327 Bcc 0.0128 6.809 2.430 2.271 0.8991 -0.3974 0.1836 Baa -0.0030 -1.623 -0.579 -0.541 0.7511 0.6509 -0.1105 14 H(1) Bbb -0.0030 -1.577 -0.563 -0.526 -0.2215 0.4062 0.8865 Bcc 0.0060 3.200 1.142 1.067 -0.6219 0.6414 -0.4493 Baa -0.0021 -1.121 -0.400 -0.374 0.4040 0.5174 0.7544 15 H(1) Bbb -0.0021 -1.118 -0.399 -0.373 -0.5415 -0.5294 0.6531 Bcc 0.0042 2.240 0.799 0.747 0.7373 -0.6723 0.0663 Baa -0.0084 0.611 0.218 0.204 -0.0075 0.3080 0.9514 16 O(17) Bbb -0.0056 0.407 0.145 0.136 0.7149 -0.6636 0.2205 Bcc 0.0141 -1.018 -0.363 -0.340 0.6992 0.6817 -0.2152 Baa -0.0027 0.193 0.069 0.064 0.1380 -0.0011 0.9904 17 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.1102 0.9938 0.0164 Bcc 0.0034 -0.248 -0.089 -0.083 0.9843 0.1114 -0.1371 Baa -0.0025 -1.312 -0.468 -0.438 -0.0174 0.7060 0.7080 18 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.1022 -0.7031 0.7037 Bcc 0.0047 2.491 0.889 0.831 0.9946 0.0846 -0.0599 Baa -0.8731 63.176 22.543 21.073 -0.0030 -0.0153 0.9999 19 O(17) Bbb -0.7844 56.757 20.252 18.932 0.1892 0.9818 0.0156 Bcc 1.6575 -119.933 -42.795 -40.005 0.9819 -0.1892 0.0001 Baa -1.5152 109.638 39.122 36.571 -0.0836 -0.4233 0.9021 20 O(17) Bbb -1.4707 106.419 37.973 35.498 0.1659 0.8867 0.4315 Bcc 2.9859 -216.057 -77.094 -72.069 0.9826 -0.1857 0.0040 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\10-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.5812191 176,2.27288796,1.1658623531\C,1.1799998098,1.8229245659,0.3754694135\H ,1.0095910824,2.3678878936,-0.5539246156\H,2.2286255928,1.9215098277,0 .6469163635\C,0.8486547689,0.3514766269,0.2095533188\H,0.8952218342,-0 .1627818681,1.1732265608\C,-0.5226969753,0.0947518733,-0.3999714827\H, -0.4923709294,0.3199346854,-1.4678365556\C,-1.66462589,0.8372950439,0. 2722782844\H,-1.4682219869,1.9042759122,0.1671104077\H,-1.6518096475,0 .6117758735,1.3397347189\C,-3.0268981024,0.5093426159,-0.3254411569\H, -3.2789894853,-0.5408342897,-0.1894110849\H,-3.0485181306,0.7250476156 ,-1.3947223257\H,-3.8029717051,1.1055918648,0.15218662\O,1.7527895853, -0.2784522221,-0.6934644939\O,3.0204517132,-0.372546145,-0.0570629568\ H,3.0557717714,-1.3123946026,0.1495323381\O,-0.7814681076,-1.344785975 4,-0.4041506269\O,-0.8750973157,-1.8349162558,0.7958069202\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8622077\S2=0.754601\S2-1=0.\S2A=0.750 014\RMSD=3.343e-09\RMSF=1.128e-05\Dipole=-0.2663316,0.7801943,0.222321 \Quadrupole=0.0804818,-0.0136001,-0.0668817,-4.6567729,2.6331853,0.080 6005\PG=C01 [X(C5H11O4)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 2 days 16 hours 8 minutes 9.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 10 22:36:22 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-r026.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.5812191176,2.27288796,1.1658623531 C,0,1.1799998098,1.8229245659,0.3754694135 H,0,1.0095910824,2.3678878936,-0.5539246156 H,0,2.2286255928,1.9215098277,0.6469163635 C,0,0.8486547689,0.3514766269,0.2095533188 H,0,0.8952218342,-0.1627818681,1.1732265608 C,0,-0.5226969753,0.0947518733,-0.3999714827 H,0,-0.4923709294,0.3199346854,-1.4678365556 C,0,-1.66462589,0.8372950439,0.2722782844 H,0,-1.4682219869,1.9042759122,0.1671104077 H,0,-1.6518096475,0.6117758735,1.3397347189 C,0,-3.0268981024,0.5093426159,-0.3254411569 H,0,-3.2789894853,-0.5408342897,-0.1894110849 H,0,-3.0485181306,0.7250476156,-1.3947223257 H,0,-3.8029717051,1.1055918648,0.15218662 O,0,1.7527895853,-0.2784522221,-0.6934644939 O,0,3.0204517132,-0.372546145,-0.0570629568 H,0,3.0557717714,-1.3123946026,0.1495323381 O,0,-0.7814681076,-1.3447859754,-0.4041506269 O,0,-0.8750973157,-1.8349162558,0.7958069202 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5174 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5225 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4247 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.519 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4626 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5234 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4216 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9629 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2996 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0326 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1525 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1004 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5407 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9285 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.0086 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.515 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8268 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1754 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8857 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.0819 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3768 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.6788 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.0541 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.6668 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.8365 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 110.4499 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.4793 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.8511 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1656 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.1339 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5127 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4798 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.4544 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0821 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.3239 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9763 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9612 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9072 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.1454 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.149 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.4145 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -51.145 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 70.8148 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.1098 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -172.5982 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -50.6385 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.437 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 67.9415 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -170.0987 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.0233 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 74.3248 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -50.6584 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -175.0954 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -162.4311 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 72.5857 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -51.8513 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -46.7355 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -171.7187 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 63.8443 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 70.8119 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -51.1072 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -166.3023 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 61.4559 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -54.2586 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -177.5038 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -62.8469 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -178.5615 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 58.1934 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -174.8483 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 69.4372 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -53.808 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 65.2628 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -179.2049 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -61.6239 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 63.1779 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -57.2789 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -176.8957 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.9384 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.6048 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.0121 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.1638 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.6206 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.7625 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 106.1048 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 0.581219 2.272888 1.165862 2 6 0 1.180000 1.822925 0.375469 3 1 0 1.009591 2.367888 -0.553925 4 1 0 2.228626 1.921510 0.646916 5 6 0 0.848655 0.351477 0.209553 6 1 0 0.895222 -0.162782 1.173227 7 6 0 -0.522697 0.094752 -0.399971 8 1 0 -0.492371 0.319935 -1.467837 9 6 0 -1.664626 0.837295 0.272278 10 1 0 -1.468222 1.904276 0.167110 11 1 0 -1.651810 0.611776 1.339735 12 6 0 -3.026898 0.509343 -0.325441 13 1 0 -3.278989 -0.540834 -0.189411 14 1 0 -3.048518 0.725048 -1.394722 15 1 0 -3.802972 1.105592 0.152187 16 8 0 1.752790 -0.278452 -0.693464 17 8 0 3.020452 -0.372546 -0.057063 18 1 0 3.055772 -1.312395 0.149532 19 8 0 -0.781468 -1.344786 -0.404151 20 8 0 -0.875097 -1.834916 0.795807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088911 0.000000 3 H 1.774879 1.090778 0.000000 4 H 1.762589 1.087667 1.768422 0.000000 5 C 2.162838 1.517391 2.162109 2.135559 0.000000 6 H 2.455838 2.158830 3.066011 2.529672 1.093296 7 C 2.900818 2.546972 2.745679 3.464505 1.522509 8 H 3.450071 2.907504 2.699118 3.800137 2.147785 9 C 2.811270 3.012310 3.190104 4.058729 2.560573 10 H 2.309456 2.657651 2.621905 3.727894 2.789427 11 H 2.788538 3.227357 3.708494 4.153694 2.756336 12 C 4.283992 4.462596 4.449679 5.528130 3.915489 13 H 4.965381 5.078290 5.194753 6.090682 4.241797 14 H 4.703977 4.713733 4.458039 5.783429 4.230982 15 H 4.648790 5.039288 5.025211 6.106607 4.712707 16 O 3.367345 2.426209 2.752259 2.619709 1.424679 17 O 3.800490 2.897316 3.435173 2.526909 2.304777 18 H 4.473320 3.660573 4.269214 3.374863 2.764676 19 O 4.172460 3.806515 4.124836 4.564438 2.431304 20 O 4.373997 4.216623 4.799728 4.875039 2.845229 6 7 8 9 10 6 H 0.000000 7 C 2.133488 0.000000 8 H 3.022192 1.091770 0.000000 9 C 2.892176 1.518977 2.160982 0.000000 10 H 3.297099 2.118957 2.476989 1.089992 0.000000 11 H 2.667402 2.137472 3.051545 1.091094 1.754796 12 C 4.252150 2.539383 2.786534 1.523354 2.148934 13 H 4.407238 2.836451 3.184421 2.172226 3.063421 14 H 4.789122 2.786857 2.589083 2.169481 2.515400 15 H 4.972355 3.476619 3.768529 2.158455 2.467625 16 O 2.057508 2.324491 2.449176 3.722402 3.984948 17 O 2.464592 3.590245 3.848342 4.849962 5.038091 18 H 2.652835 3.884257 4.227257 5.188293 5.551018 19 O 2.587768 1.462617 1.996572 2.449286 3.369625 20 O 2.464246 2.297323 3.148642 2.835163 3.837788 11 12 13 14 15 11 H 0.000000 12 C 2.161983 0.000000 13 H 2.512869 1.088543 0.000000 14 H 3.072602 1.091035 1.763051 0.000000 15 H 2.506317 1.089005 1.761240 1.762652 0.000000 16 O 4.064197 4.858135 5.063765 4.954930 5.787675 17 O 4.974933 6.117205 6.303078 6.310819 6.984825 18 H 5.223058 6.367354 6.390570 6.618025 7.272484 19 O 2.761660 2.913064 2.632502 3.225672 3.929802 20 O 2.624013 3.373869 2.902413 4.009438 4.199200 16 17 18 19 20 16 O 0.000000 17 O 1.421558 0.000000 18 H 1.864790 0.962935 0.000000 19 O 2.764640 3.939583 3.877115 0.000000 20 O 3.397985 4.247495 4.017764 1.299574 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 0.586695 2.288089 1.139406 2 6 0 1.185657 1.823112 0.357889 3 1 0 1.017925 2.352237 -0.581094 4 1 0 2.234087 1.924022 0.629236 5 6 0 0.851196 0.349759 0.217025 6 1 0 0.895104 -0.147791 1.189554 7 6 0 -0.519802 0.085593 -0.390111 8 1 0 -0.487319 0.292127 -1.461676 9 6 0 -1.661058 0.842283 0.267344 10 1 0 -1.462049 1.906829 0.143976 11 1 0 -1.650399 0.635307 1.338574 12 6 0 -3.023158 0.507085 -0.326737 13 1 0 -3.277864 -0.539998 -0.172891 14 1 0 -3.042641 0.704236 -1.399635 15 1 0 -3.798597 1.113294 0.139242 16 8 0 1.755272 -0.297803 -0.673493 17 8 0 3.021736 -0.383701 -0.033557 18 1 0 3.054585 -1.319897 0.189382 19 8 0 -0.781864 -1.353211 -0.369702 20 8 0 -0.878460 -1.822215 0.838435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5619200 1.0493971 0.8332405 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 504.7176927558 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 = 504.7055966713 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r026.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) = -497.862207736 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 0.12948537D+03 **** Warning!!: The largest beta MO coefficient is 0.12710519D+03 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= 6.00D+01 1.26D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D+01 4.86D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.05D-01 9.78D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-02 1.48D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-04 1.01D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-06 7.84D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-08 9.63D-06. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-10 9.71D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-12 8.84D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 82.81 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 -- -19.37500 -19.32380 -19.31921 -19.31656 -10.36250 Alpha occ. eigenvalues -- -10.35535 -10.30303 -10.28668 -10.28422 -1.31103 Alpha occ. eigenvalues -- -1.24494 -1.03475 -0.98494 -0.89882 -0.85859 Alpha occ. eigenvalues -- -0.78988 -0.73012 -0.68725 -0.64216 -0.61759 Alpha occ. eigenvalues -- -0.61001 -0.59625 -0.57831 -0.55542 -0.52711 Alpha occ. eigenvalues -- -0.51011 -0.50585 -0.49801 -0.47708 -0.47084 Alpha occ. eigenvalues -- -0.44640 -0.44287 -0.43138 -0.39630 -0.36865 Alpha occ. eigenvalues -- -0.36660 -0.36375 Alpha virt. eigenvalues -- 0.02867 0.03387 0.03871 0.04066 0.05282 Alpha virt. eigenvalues -- 0.05559 0.05966 0.06244 0.06678 0.07900 Alpha virt. eigenvalues -- 0.08271 0.09760 0.10765 0.10975 0.11094 Alpha virt. eigenvalues -- 0.11577 0.11694 0.12156 0.12631 0.13015 Alpha virt. eigenvalues -- 0.13758 0.13864 0.14827 0.15032 0.15383 Alpha virt. eigenvalues -- 0.15827 0.15921 0.16571 0.16967 0.18064 Alpha virt. eigenvalues -- 0.18411 0.18689 0.19555 0.20174 0.20422 Alpha virt. eigenvalues -- 0.21284 0.21665 0.22013 0.22870 0.23267 Alpha virt. eigenvalues -- 0.23542 0.23709 0.24267 0.24916 0.25374 Alpha virt. eigenvalues -- 0.25508 0.26243 0.26637 0.27717 0.28346 Alpha virt. eigenvalues -- 0.28649 0.29204 0.29382 0.29877 0.30477 Alpha virt. eigenvalues -- 0.31429 0.31930 0.32106 0.32566 0.33315 Alpha virt. eigenvalues -- 0.33398 0.34151 0.34738 0.35313 0.35822 Alpha virt. eigenvalues -- 0.36199 0.36490 0.37325 0.37675 0.37772 Alpha virt. eigenvalues -- 0.38186 0.38821 0.38962 0.39655 0.39755 Alpha virt. eigenvalues -- 0.40355 0.40699 0.41276 0.41940 0.42163 Alpha virt. eigenvalues -- 0.42663 0.43340 0.43477 0.44242 0.44279 Alpha virt. eigenvalues -- 0.45117 0.45728 0.46219 0.46309 0.46987 Alpha virt. eigenvalues -- 0.47503 0.48287 0.48488 0.49242 0.49789 Alpha virt. eigenvalues -- 0.51113 0.51417 0.51615 0.52027 0.52577 Alpha virt. eigenvalues -- 0.52800 0.54184 0.54524 0.54796 0.55552 Alpha virt. eigenvalues -- 0.56275 0.56796 0.57479 0.57808 0.58321 Alpha virt. eigenvalues -- 0.58822 0.59657 0.60308 0.61187 0.61593 Alpha virt. eigenvalues -- 0.62459 0.63231 0.63295 0.64302 0.64586 Alpha virt. eigenvalues -- 0.65215 0.65948 0.67317 0.68203 0.68860 Alpha virt. eigenvalues -- 0.70967 0.71349 0.72298 0.72527 0.73557 Alpha virt. eigenvalues -- 0.74171 0.74687 0.75712 0.76763 0.76958 Alpha virt. eigenvalues -- 0.77165 0.77998 0.78742 0.79615 0.80012 Alpha virt. eigenvalues -- 0.80413 0.80863 0.81430 0.81881 0.82562 Alpha virt. eigenvalues -- 0.83132 0.83564 0.85128 0.85569 0.86289 Alpha virt. eigenvalues -- 0.86707 0.87211 0.87608 0.88748 0.89327 Alpha virt. eigenvalues -- 0.89961 0.90399 0.90836 0.91522 0.92044 Alpha virt. eigenvalues -- 0.92830 0.92969 0.93604 0.93771 0.94458 Alpha virt. eigenvalues -- 0.95512 0.96761 0.97101 0.97655 0.98322 Alpha virt. eigenvalues -- 0.98857 0.99713 1.00013 1.00727 1.01037 Alpha virt. eigenvalues -- 1.01345 1.02196 1.02535 1.04026 1.04764 Alpha virt. eigenvalues -- 1.05071 1.06152 1.06409 1.07030 1.07412 Alpha virt. eigenvalues -- 1.07927 1.08267 1.09270 1.10477 1.11107 Alpha virt. eigenvalues -- 1.11205 1.12326 1.12817 1.13343 1.14560 Alpha virt. eigenvalues -- 1.15368 1.15641 1.16117 1.16603 1.17610 Alpha virt. eigenvalues -- 1.18274 1.19102 1.20524 1.20640 1.21867 Alpha virt. eigenvalues -- 1.23215 1.23573 1.24441 1.24643 1.25168 Alpha virt. eigenvalues -- 1.25719 1.27326 1.28030 1.29195 1.30443 Alpha virt. eigenvalues -- 1.30644 1.31637 1.32107 1.33261 1.33944 Alpha virt. eigenvalues -- 1.34900 1.35261 1.36352 1.37938 1.38836 Alpha virt. eigenvalues -- 1.39316 1.39572 1.40672 1.42058 1.43000 Alpha virt. eigenvalues -- 1.43486 1.43979 1.45096 1.46161 1.46533 Alpha virt. eigenvalues -- 1.47301 1.47616 1.48838 1.49115 1.50122 Alpha virt. eigenvalues -- 1.50963 1.51126 1.52023 1.53058 1.55015 Alpha virt. eigenvalues -- 1.55574 1.55985 1.57264 1.57420 1.58112 Alpha virt. eigenvalues -- 1.58445 1.59283 1.60166 1.60567 1.61247 Alpha virt. eigenvalues -- 1.61673 1.63514 1.64742 1.64809 1.65126 Alpha virt. eigenvalues -- 1.65376 1.66576 1.67475 1.67930 1.69061 Alpha virt. eigenvalues -- 1.69935 1.70395 1.70749 1.71363 1.72347 Alpha virt. eigenvalues -- 1.73353 1.74790 1.75835 1.76443 1.77331 Alpha virt. eigenvalues -- 1.77912 1.78592 1.79731 1.80203 1.81095 Alpha virt. eigenvalues -- 1.81840 1.83276 1.84246 1.84831 1.85340 Alpha virt. eigenvalues -- 1.86511 1.87472 1.88373 1.88632 1.90089 Alpha virt. eigenvalues -- 1.91246 1.92556 1.93124 1.93733 1.94682 Alpha virt. eigenvalues -- 1.95482 1.96288 1.97912 1.98507 1.99757 Alpha virt. eigenvalues -- 2.00707 2.01561 2.02779 2.04371 2.05259 Alpha virt. eigenvalues -- 2.06958 2.07359 2.08337 2.09888 2.10812 Alpha virt. eigenvalues -- 2.11169 2.11482 2.12978 2.14715 2.15192 Alpha virt. eigenvalues -- 2.15777 2.16186 2.17916 2.18260 2.19329 Alpha virt. eigenvalues -- 2.20456 2.21527 2.22875 2.23970 2.24834 Alpha virt. eigenvalues -- 2.25342 2.26303 2.27745 2.29229 2.30691 Alpha virt. eigenvalues -- 2.31475 2.31851 2.33467 2.34513 2.36028 Alpha virt. eigenvalues -- 2.36402 2.38272 2.40181 2.40556 2.42222 Alpha virt. eigenvalues -- 2.42625 2.43820 2.46629 2.47985 2.48732 Alpha virt. eigenvalues -- 2.49903 2.51700 2.53678 2.55107 2.57760 Alpha virt. eigenvalues -- 2.59103 2.59625 2.61096 2.64187 2.65549 Alpha virt. eigenvalues -- 2.67523 2.68665 2.69092 2.70216 2.72619 Alpha virt. eigenvalues -- 2.75142 2.76416 2.77398 2.78920 2.80326 Alpha virt. eigenvalues -- 2.81947 2.84656 2.87915 2.88842 2.91876 Alpha virt. eigenvalues -- 2.93325 2.95833 2.96635 2.97837 3.01062 Alpha virt. eigenvalues -- 3.02555 3.04800 3.05686 3.07524 3.11427 Alpha virt. eigenvalues -- 3.11696 3.12444 3.17431 3.19899 3.20295 Alpha virt. eigenvalues -- 3.21208 3.23613 3.23859 3.26856 3.27622 Alpha virt. eigenvalues -- 3.28846 3.29702 3.30856 3.34949 3.35600 Alpha virt. eigenvalues -- 3.37408 3.39436 3.39668 3.41550 3.41861 Alpha virt. eigenvalues -- 3.44069 3.45604 3.45931 3.46725 3.48169 Alpha virt. eigenvalues -- 3.50445 3.51460 3.52153 3.53784 3.54508 Alpha virt. eigenvalues -- 3.54825 3.56482 3.59830 3.62229 3.62558 Alpha virt. eigenvalues -- 3.63512 3.65066 3.65898 3.66651 3.67499 Alpha virt. eigenvalues -- 3.68531 3.69854 3.71569 3.73249 3.73510 Alpha virt. eigenvalues -- 3.74130 3.75360 3.76688 3.78363 3.78691 Alpha virt. eigenvalues -- 3.80681 3.81933 3.83742 3.84863 3.86155 Alpha virt. eigenvalues -- 3.86711 3.88399 3.89944 3.91313 3.93586 Alpha virt. eigenvalues -- 3.94520 3.95755 3.97848 3.99176 4.00086 Alpha virt. eigenvalues -- 4.03042 4.04258 4.05045 4.05605 4.05937 Alpha virt. eigenvalues -- 4.06995 4.07611 4.08966 4.10623 4.12319 Alpha virt. eigenvalues -- 4.13640 4.15491 4.17151 4.18438 4.19201 Alpha virt. eigenvalues -- 4.20860 4.22605 4.24779 4.25938 4.26722 Alpha virt. eigenvalues -- 4.27524 4.30387 4.32506 4.33672 4.34618 Alpha virt. eigenvalues -- 4.36698 4.37020 4.37505 4.40135 4.42334 Alpha virt. eigenvalues -- 4.44229 4.45757 4.46985 4.49317 4.50441 Alpha virt. eigenvalues -- 4.51309 4.53307 4.54812 4.55526 4.58211 Alpha virt. eigenvalues -- 4.59929 4.60617 4.60892 4.62725 4.64478 Alpha virt. eigenvalues -- 4.65187 4.67600 4.68746 4.69676 4.71487 Alpha virt. eigenvalues -- 4.72325 4.74313 4.75435 4.78008 4.79892 Alpha virt. eigenvalues -- 4.82187 4.85852 4.86641 4.88446 4.89631 Alpha virt. eigenvalues -- 4.91343 4.93776 4.94019 4.94880 4.96128 Alpha virt. eigenvalues -- 4.98645 5.00546 5.01393 5.04574 5.07010 Alpha virt. eigenvalues -- 5.07190 5.09122 5.09465 5.11080 5.12153 Alpha virt. eigenvalues -- 5.13105 5.15657 5.16308 5.17999 5.18957 Alpha virt. eigenvalues -- 5.19197 5.20654 5.23231 5.24920 5.28174 Alpha virt. eigenvalues -- 5.29867 5.31478 5.32945 5.34292 5.36935 Alpha virt. eigenvalues -- 5.40217 5.42337 5.43743 5.43960 5.47831 Alpha virt. eigenvalues -- 5.51882 5.53176 5.53676 5.56524 5.58936 Alpha virt. eigenvalues -- 5.62615 5.65789 5.68907 5.70537 5.72707 Alpha virt. eigenvalues -- 5.75423 5.76480 5.79707 5.85254 5.90731 Alpha virt. eigenvalues -- 5.91821 5.94076 5.94455 5.98531 5.99570 Alpha virt. eigenvalues -- 6.00300 6.03775 6.05010 6.08510 6.12096 Alpha virt. eigenvalues -- 6.13947 6.20128 6.25634 6.27705 6.29413 Alpha virt. eigenvalues -- 6.30852 6.32960 6.37187 6.40363 6.43780 Alpha virt. eigenvalues -- 6.44365 6.46986 6.51535 6.52344 6.54315 Alpha virt. eigenvalues -- 6.57156 6.58227 6.62485 6.65015 6.65607 Alpha virt. eigenvalues -- 6.66245 6.69012 6.70201 6.73746 6.77394 Alpha virt. eigenvalues -- 6.78588 6.82986 6.84060 6.89350 6.90156 Alpha virt. eigenvalues -- 6.93794 6.94727 6.99260 7.00481 7.04106 Alpha virt. eigenvalues -- 7.05327 7.08592 7.11495 7.17400 7.17981 Alpha virt. eigenvalues -- 7.20014 7.25643 7.27519 7.29569 7.36399 Alpha virt. eigenvalues -- 7.42040 7.47159 7.51441 7.64194 7.73677 Alpha virt. eigenvalues -- 7.78310 7.86718 7.98608 8.23229 8.32034 Alpha virt. eigenvalues -- 8.36747 13.65174 14.92648 15.51145 15.68550 Alpha virt. eigenvalues -- 17.45553 17.52918 17.92067 18.21320 19.23960 Beta occ. eigenvalues -- -19.36593 -19.31919 -19.31655 -19.30717 -10.36285 Beta occ. eigenvalues -- -10.35510 -10.30281 -10.28670 -10.28424 -1.28278 Beta occ. eigenvalues -- -1.24467 -1.03247 -0.96063 -0.88688 -0.85823 Beta occ. eigenvalues -- -0.78401 -0.72895 -0.68026 -0.63831 -0.61349 Beta occ. eigenvalues -- -0.59605 -0.57470 -0.56857 -0.54454 -0.51229 Beta occ. eigenvalues -- -0.50770 -0.49683 -0.49033 -0.47349 -0.46408 Beta occ. eigenvalues -- -0.44351 -0.43674 -0.42453 -0.39506 -0.36568 Beta occ. eigenvalues -- -0.35001 Beta virt. eigenvalues -- -0.03440 0.02881 0.03410 0.03876 0.04089 Beta virt. eigenvalues -- 0.05304 0.05568 0.06002 0.06283 0.06690 Beta virt. eigenvalues -- 0.07929 0.08305 0.09784 0.10792 0.10991 Beta virt. eigenvalues -- 0.11191 0.11594 0.11752 0.12180 0.12646 Beta virt. eigenvalues -- 0.13029 0.13811 0.13995 0.14873 0.15094 Beta virt. eigenvalues -- 0.15445 0.15866 0.15920 0.16668 0.16995 Beta virt. eigenvalues -- 0.18170 0.18488 0.18786 0.19598 0.20225 Beta virt. eigenvalues -- 0.20693 0.21316 0.21721 0.22059 0.22888 Beta virt. eigenvalues -- 0.23537 0.23705 0.23870 0.24568 0.25101 Beta virt. eigenvalues -- 0.25436 0.25623 0.26326 0.26744 0.27780 Beta virt. eigenvalues -- 0.28378 0.28843 0.29362 0.29488 0.29929 Beta virt. eigenvalues -- 0.30748 0.31439 0.32028 0.32163 0.32652 Beta virt. eigenvalues -- 0.33341 0.33441 0.34172 0.34759 0.35339 Beta virt. eigenvalues -- 0.35851 0.36237 0.36530 0.37352 0.37710 Beta virt. eigenvalues -- 0.37787 0.38209 0.38845 0.39002 0.39684 Beta virt. eigenvalues -- 0.39793 0.40425 0.40756 0.41291 0.41961 Beta virt. eigenvalues -- 0.42185 0.42701 0.43350 0.43506 0.44282 Beta virt. eigenvalues -- 0.44331 0.45155 0.45744 0.46235 0.46343 Beta virt. eigenvalues -- 0.46992 0.47543 0.48333 0.48526 0.49269 Beta virt. eigenvalues -- 0.49803 0.51131 0.51444 0.51639 0.52040 Beta virt. eigenvalues -- 0.52619 0.52804 0.54209 0.54579 0.54814 Beta virt. eigenvalues -- 0.55576 0.56379 0.56869 0.57577 0.57838 Beta virt. eigenvalues -- 0.58345 0.58872 0.59677 0.60351 0.61222 Beta virt. eigenvalues -- 0.61617 0.62498 0.63246 0.63326 0.64337 Beta virt. eigenvalues -- 0.64714 0.65232 0.66034 0.67400 0.68235 Beta virt. eigenvalues -- 0.68912 0.71022 0.71397 0.72367 0.72559 Beta virt. eigenvalues -- 0.73644 0.74283 0.74693 0.75741 0.76786 Beta virt. eigenvalues -- 0.77013 0.77553 0.78083 0.78822 0.79670 Beta virt. eigenvalues -- 0.80120 0.80446 0.80908 0.81499 0.81989 Beta virt. eigenvalues -- 0.82597 0.83156 0.83837 0.85193 0.85719 Beta virt. eigenvalues -- 0.86369 0.86724 0.87269 0.87801 0.88804 Beta virt. eigenvalues -- 0.89373 0.90001 0.90484 0.90890 0.91591 Beta virt. eigenvalues -- 0.92094 0.92909 0.93167 0.93597 0.93968 Beta virt. eigenvalues -- 0.94535 0.95593 0.96817 0.97221 0.97687 Beta virt. eigenvalues -- 0.98354 0.98921 0.99744 1.00062 1.00745 Beta virt. eigenvalues -- 1.01105 1.01438 1.02282 1.02671 1.04063 Beta virt. eigenvalues -- 1.04796 1.05214 1.06202 1.06519 1.07055 Beta virt. eigenvalues -- 1.07450 1.07941 1.08290 1.09325 1.10510 Beta virt. eigenvalues -- 1.11185 1.11294 1.12358 1.12846 1.13367 Beta virt. eigenvalues -- 1.14587 1.15424 1.15708 1.16201 1.16655 Beta virt. eigenvalues -- 1.17650 1.18321 1.19168 1.20565 1.20711 Beta virt. eigenvalues -- 1.21928 1.23238 1.23607 1.24470 1.24682 Beta virt. eigenvalues -- 1.25266 1.25778 1.27361 1.28041 1.29249 Beta virt. eigenvalues -- 1.30489 1.30663 1.31700 1.32127 1.33321 Beta virt. eigenvalues -- 1.33985 1.34949 1.35382 1.36586 1.37990 Beta virt. eigenvalues -- 1.38911 1.39361 1.39675 1.40725 1.42114 Beta virt. eigenvalues -- 1.43163 1.43544 1.44077 1.45108 1.46322 Beta virt. eigenvalues -- 1.46559 1.47437 1.47695 1.49023 1.49146 Beta virt. eigenvalues -- 1.50220 1.51093 1.51360 1.52108 1.53146 Beta virt. eigenvalues -- 1.55110 1.55648 1.56063 1.57287 1.57447 Beta virt. eigenvalues -- 1.58130 1.58574 1.59321 1.60233 1.60651 Beta virt. eigenvalues -- 1.61295 1.61700 1.63605 1.64779 1.64853 Beta virt. eigenvalues -- 1.65183 1.65572 1.66647 1.67502 1.67984 Beta virt. eigenvalues -- 1.69102 1.69983 1.70448 1.70876 1.71492 Beta virt. eigenvalues -- 1.72423 1.73394 1.74840 1.75904 1.76570 Beta virt. eigenvalues -- 1.77378 1.78132 1.78749 1.79801 1.80290 Beta virt. eigenvalues -- 1.81200 1.81909 1.83318 1.84276 1.84903 Beta virt. eigenvalues -- 1.85391 1.86662 1.87574 1.88453 1.88672 Beta virt. eigenvalues -- 1.90218 1.91382 1.92634 1.93372 1.93804 Beta virt. eigenvalues -- 1.94720 1.95603 1.96504 1.98035 1.98772 Beta virt. eigenvalues -- 1.99863 2.00824 2.01677 2.02873 2.04620 Beta virt. eigenvalues -- 2.05540 2.07227 2.07443 2.08450 2.10202 Beta virt. eigenvalues -- 2.10955 2.11390 2.11658 2.13078 2.14852 Beta virt. eigenvalues -- 2.15723 2.16150 2.16324 2.18010 2.18470 Beta virt. eigenvalues -- 2.19625 2.21102 2.21689 2.23159 2.24420 Beta virt. eigenvalues -- 2.24956 2.25706 2.26930 2.27994 2.29461 Beta virt. eigenvalues -- 2.30943 2.31668 2.32179 2.33630 2.35084 Beta virt. eigenvalues -- 2.36453 2.36752 2.38760 2.40351 2.40724 Beta virt. eigenvalues -- 2.42555 2.42799 2.44359 2.46748 2.48404 Beta virt. eigenvalues -- 2.49073 2.50054 2.52112 2.53906 2.55339 Beta virt. eigenvalues -- 2.58008 2.59299 2.59844 2.61325 2.64386 Beta virt. eigenvalues -- 2.65868 2.68090 2.68925 2.69343 2.70362 Beta virt. eigenvalues -- 2.72799 2.75382 2.76906 2.77564 2.79121 Beta virt. eigenvalues -- 2.80582 2.82309 2.84802 2.88060 2.88974 Beta virt. eigenvalues -- 2.92033 2.93596 2.96174 2.96868 2.98084 Beta virt. eigenvalues -- 3.01467 3.02961 3.05078 3.05930 3.07656 Beta virt. eigenvalues -- 3.11580 3.11786 3.12761 3.17623 3.19978 Beta virt. eigenvalues -- 3.20413 3.21283 3.23941 3.24303 3.26881 Beta virt. eigenvalues -- 3.27727 3.28915 3.29836 3.31004 3.35347 Beta virt. eigenvalues -- 3.36052 3.37693 3.39474 3.39879 3.41742 Beta virt. eigenvalues -- 3.42090 3.44403 3.45662 3.45996 3.46913 Beta virt. eigenvalues -- 3.48314 3.50489 3.51509 3.52290 3.53891 Beta virt. eigenvalues -- 3.54596 3.54846 3.56514 3.59924 3.62266 Beta virt. eigenvalues -- 3.62680 3.63599 3.65162 3.65976 3.66787 Beta virt. eigenvalues -- 3.67648 3.68664 3.69961 3.71610 3.73293 Beta virt. eigenvalues -- 3.73609 3.74153 3.75393 3.76720 3.78387 Beta virt. eigenvalues -- 3.78771 3.80720 3.81998 3.83802 3.84931 Beta virt. eigenvalues -- 3.86197 3.86774 3.88463 3.90039 3.91372 Beta virt. eigenvalues -- 3.93662 3.94571 3.95842 3.97898 3.99264 Beta virt. eigenvalues -- 4.00129 4.03078 4.04357 4.05109 4.05643 Beta virt. eigenvalues -- 4.06007 4.07069 4.07802 4.09010 4.10676 Beta virt. eigenvalues -- 4.12390 4.13685 4.15528 4.17208 4.18526 Beta virt. eigenvalues -- 4.19315 4.20944 4.22685 4.24869 4.26143 Beta virt. eigenvalues -- 4.26778 4.27573 4.30482 4.32556 4.33818 Beta virt. eigenvalues -- 4.34706 4.36819 4.37267 4.37587 4.40200 Beta virt. eigenvalues -- 4.43115 4.44324 4.45895 4.47100 4.49439 Beta virt. eigenvalues -- 4.50682 4.51351 4.53848 4.55118 4.55760 Beta virt. eigenvalues -- 4.58420 4.60241 4.60648 4.61156 4.62858 Beta virt. eigenvalues -- 4.64577 4.65276 4.68681 4.68890 4.70371 Beta virt. eigenvalues -- 4.71570 4.72445 4.75516 4.75619 4.78180 Beta virt. eigenvalues -- 4.80011 4.82716 4.85997 4.86826 4.88893 Beta virt. eigenvalues -- 4.89858 4.91475 4.93829 4.94267 4.95019 Beta virt. eigenvalues -- 4.96191 4.98909 5.00638 5.01477 5.04607 Beta virt. eigenvalues -- 5.07149 5.07416 5.09152 5.09530 5.11153 Beta virt. eigenvalues -- 5.12343 5.13176 5.15681 5.16337 5.18068 Beta virt. eigenvalues -- 5.18984 5.19280 5.20694 5.23295 5.24944 Beta virt. eigenvalues -- 5.28286 5.29982 5.31537 5.33006 5.34328 Beta virt. eigenvalues -- 5.36995 5.40296 5.42432 5.43767 5.44004 Beta virt. eigenvalues -- 5.47955 5.51953 5.53295 5.53739 5.56612 Beta virt. eigenvalues -- 5.58980 5.62697 5.65867 5.68961 5.70631 Beta virt. eigenvalues -- 5.72776 5.75462 5.77041 5.79934 5.85303 Beta virt. eigenvalues -- 5.91174 5.92603 5.94205 5.94568 5.98824 Beta virt. eigenvalues -- 5.99951 6.01327 6.04584 6.06115 6.08835 Beta virt. eigenvalues -- 6.12291 6.14011 6.20952 6.27055 6.29096 Beta virt. eigenvalues -- 6.30135 6.32237 6.34757 6.38949 6.41504 Beta virt. eigenvalues -- 6.44096 6.44633 6.47140 6.51833 6.53910 Beta virt. eigenvalues -- 6.55803 6.57628 6.59268 6.62839 6.65804 Beta virt. eigenvalues -- 6.66614 6.67565 6.69910 6.71520 6.75033 Beta virt. eigenvalues -- 6.77633 6.79362 6.87228 6.88147 6.90696 Beta virt. eigenvalues -- 6.91022 6.94763 6.95215 7.00554 7.02437 Beta virt. eigenvalues -- 7.05017 7.07096 7.09104 7.11930 7.18531 Beta virt. eigenvalues -- 7.21033 7.21266 7.26788 7.27930 7.31563 Beta virt. eigenvalues -- 7.37448 7.42852 7.48725 7.52917 7.64450 Beta virt. eigenvalues -- 7.73805 7.78805 7.87449 7.99867 8.23241 Beta virt. eigenvalues -- 8.32998 8.36846 13.67915 14.92762 15.51190 Beta virt. eigenvalues -- 15.69767 17.45565 17.52942 17.92064 18.21326 Beta virt. eigenvalues -- 19.24000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.436108 0.293668 0.016135 -0.089571 0.097907 0.045940 2 C 0.293668 6.300130 0.311970 0.566515 -0.453609 -0.257017 3 H 0.016135 0.311970 0.427579 -0.064523 0.045374 0.024329 4 H -0.089571 0.566515 -0.064523 0.627176 -0.178919 -0.116459 5 C 0.097907 -0.453609 0.045374 -0.178919 6.318876 0.488529 6 H 0.045940 -0.257017 0.024329 -0.116459 0.488529 0.852854 7 C -0.018687 0.090144 -0.010966 0.016107 -0.329258 -0.147140 8 H -0.000844 -0.011949 -0.030566 0.005956 -0.183443 -0.021044 9 C 0.002534 0.009471 0.005878 0.003371 0.078673 -0.053821 10 H -0.024986 0.018778 -0.003019 0.007486 -0.039825 -0.010346 11 H -0.006309 0.028861 -0.007542 0.008590 -0.083901 -0.059373 12 C 0.000808 -0.009009 0.000238 -0.001456 0.006157 0.008249 13 H -0.000196 -0.000295 -0.000123 0.000018 0.008933 -0.000184 14 H 0.000220 0.000554 0.000691 -0.000085 0.004959 0.000328 15 H -0.000053 -0.000484 -0.000089 -0.000162 -0.001899 0.000089 16 O -0.010365 0.101083 -0.002649 0.048519 -0.163280 -0.020912 17 O 0.006735 0.055483 0.005468 -0.052527 -0.124255 0.041036 18 H -0.002022 -0.012943 0.000607 0.000916 -0.001054 0.024167 19 O 0.002801 0.009879 0.005528 -0.002696 0.046392 0.037711 20 O -0.002235 -0.004095 -0.002136 0.001408 0.054501 -0.026391 7 8 9 10 11 12 1 H -0.018687 -0.000844 0.002534 -0.024986 -0.006309 0.000808 2 C 0.090144 -0.011949 0.009471 0.018778 0.028861 -0.009009 3 H -0.010966 -0.030566 0.005878 -0.003019 -0.007542 0.000238 4 H 0.016107 0.005956 0.003371 0.007486 0.008590 -0.001456 5 C -0.329258 -0.183443 0.078673 -0.039825 -0.083901 0.006157 6 H -0.147140 -0.021044 -0.053821 -0.010346 -0.059373 0.008249 7 C 6.410250 0.234418 -0.403864 -0.041355 -0.093411 0.062668 8 H 0.234418 0.664014 -0.045982 0.023288 0.022649 -0.025359 9 C -0.403864 -0.045982 6.089904 0.335337 0.445748 -0.047021 10 H -0.041355 0.023288 0.335337 0.507987 -0.029333 -0.079889 11 H -0.093411 0.022649 0.445748 -0.029333 0.563521 -0.082917 12 C 0.062668 -0.025359 -0.047021 -0.079889 -0.082917 6.068029 13 H -0.027792 -0.004491 -0.002899 0.008431 -0.010151 0.363550 14 H -0.000486 -0.014461 0.016776 -0.006932 -0.010653 0.402297 15 H -0.003703 0.002085 -0.025269 -0.006747 0.010567 0.424294 16 O -0.082663 0.027668 0.004606 -0.000028 0.002102 -0.000121 17 O -0.039674 -0.010374 0.000095 0.000018 -0.001016 -0.000431 18 H 0.008963 -0.000595 -0.000460 0.000234 0.000088 -0.000077 19 O -0.298863 0.043750 0.027891 -0.002927 0.003449 -0.007802 20 O -0.156912 -0.015070 0.006133 0.012217 0.046718 -0.006928 13 14 15 16 17 18 1 H -0.000196 0.000220 -0.000053 -0.010365 0.006735 -0.002022 2 C -0.000295 0.000554 -0.000484 0.101083 0.055483 -0.012943 3 H -0.000123 0.000691 -0.000089 -0.002649 0.005468 0.000607 4 H 0.000018 -0.000085 -0.000162 0.048519 -0.052527 0.000916 5 C 0.008933 0.004959 -0.001899 -0.163280 -0.124255 -0.001054 6 H -0.000184 0.000328 0.000089 -0.020912 0.041036 0.024167 7 C -0.027792 -0.000486 -0.003703 -0.082663 -0.039674 0.008963 8 H -0.004491 -0.014461 0.002085 0.027668 -0.010374 -0.000595 9 C -0.002899 0.016776 -0.025269 0.004606 0.000095 -0.000460 10 H 0.008431 -0.006932 -0.006747 -0.000028 0.000018 0.000234 11 H -0.010151 -0.010653 0.010567 0.002102 -0.001016 0.000088 12 C 0.363550 0.402297 0.424294 -0.000121 -0.000431 -0.000077 13 H 0.349326 0.010481 -0.005580 0.000086 -0.000100 -0.000035 14 H 0.010481 0.356560 -0.005683 0.000351 0.000040 0.000036 15 H -0.005580 -0.005683 0.362794 -0.000144 -0.000022 -0.000022 16 O 0.000086 0.000351 -0.000144 8.765276 -0.185169 0.020455 17 O -0.000100 0.000040 -0.000022 -0.185169 8.453367 0.181670 18 H -0.000035 0.000036 -0.000022 0.020455 0.181670 0.608229 19 O 0.000000 -0.003678 0.002863 -0.020499 0.003929 -0.001999 20 O 0.012636 -0.001049 0.000467 0.006037 0.001570 -0.000711 19 20 1 H 0.002801 -0.002235 2 C 0.009879 -0.004095 3 H 0.005528 -0.002136 4 H -0.002696 0.001408 5 C 0.046392 0.054501 6 H 0.037711 -0.026391 7 C -0.298863 -0.156912 8 H 0.043750 -0.015070 9 C 0.027891 0.006133 10 H -0.002927 0.012217 11 H 0.003449 0.046718 12 C -0.007802 -0.006928 13 H 0.000000 0.012636 14 H -0.003678 -0.001049 15 H 0.002863 0.000467 16 O -0.020499 0.006037 17 O 0.003929 0.001570 18 H -0.001999 -0.000711 19 O 8.740281 -0.309506 20 O -0.309506 8.796157 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002660 -0.002509 0.001758 -0.005919 -0.002386 0.004778 2 C -0.002509 -0.009933 -0.001694 0.006471 0.025017 0.004259 3 H 0.001758 -0.001694 0.002921 -0.005290 -0.003023 0.003164 4 H -0.005919 0.006471 -0.005290 0.023722 -0.001085 -0.013123 5 C -0.002386 0.025017 -0.003023 -0.001085 0.015499 -0.046711 6 H 0.004778 0.004259 0.003164 -0.013123 -0.046711 0.026081 7 C 0.002162 -0.004442 0.000996 -0.000531 0.018915 0.005488 8 H 0.000220 -0.003588 0.000514 -0.000786 0.000730 0.004123 9 C -0.002827 -0.008661 -0.002364 0.001958 0.014342 0.001100 10 H 0.002274 0.004114 0.002921 -0.002299 -0.011233 0.008283 11 H -0.001586 -0.007151 -0.001203 0.001568 0.016867 -0.003270 12 C 0.000218 -0.001293 0.000059 -0.000223 0.000186 -0.000098 13 H -0.000031 -0.000140 -0.000032 0.000051 0.001045 0.000115 14 H -0.000047 -0.000331 -0.000074 0.000039 0.000222 -0.000299 15 H 0.000092 -0.000235 0.000068 -0.000116 0.000097 0.000356 16 O 0.001020 -0.003929 0.001594 -0.004650 0.002363 0.008418 17 O -0.000278 0.000882 -0.000453 0.001785 0.001250 -0.003842 18 H -0.000024 -0.000461 -0.000009 -0.000150 0.000585 0.000932 19 O 0.000030 0.001306 0.000460 -0.000858 -0.029147 0.006541 20 O -0.000004 0.001237 -0.000051 0.000666 0.009920 -0.013946 7 8 9 10 11 12 1 H 0.002162 0.000220 -0.002827 0.002274 -0.001586 0.000218 2 C -0.004442 -0.003588 -0.008661 0.004114 -0.007151 -0.001293 3 H 0.000996 0.000514 -0.002364 0.002921 -0.001203 0.000059 4 H -0.000531 -0.000786 0.001958 -0.002299 0.001568 -0.000223 5 C 0.018915 0.000730 0.014342 -0.011233 0.016867 0.000186 6 H 0.005488 0.004123 0.001100 0.008283 -0.003270 -0.000098 7 C -0.067497 -0.013438 0.015124 -0.012052 0.008758 0.002317 8 H -0.013438 0.003933 0.002154 0.006723 -0.001933 -0.003273 9 C 0.015124 0.002154 0.028718 -0.016469 0.001231 -0.005889 10 H -0.012052 0.006723 -0.016469 0.069677 -0.025070 -0.021496 11 H 0.008758 -0.001933 0.001231 -0.025070 0.007054 0.008864 12 C 0.002317 -0.003273 -0.005889 -0.021496 0.008864 0.015496 13 H 0.002765 0.000292 0.000757 0.002017 -0.002269 -0.001336 14 H -0.000629 -0.001564 0.000504 -0.005419 0.002635 0.001285 15 H 0.001539 0.000022 -0.001963 -0.001396 -0.001779 0.003059 16 O -0.003825 -0.000901 -0.001565 0.000407 -0.000870 0.000098 17 O 0.001246 0.000070 0.000563 -0.000119 0.000243 -0.000082 18 H -0.000706 -0.000075 -0.000111 -0.000035 -0.000012 0.000006 19 O 0.020365 0.008556 -0.012849 -0.008900 0.004940 0.006456 20 O 0.016226 0.001276 -0.007379 0.006395 -0.009818 -0.002857 13 14 15 16 17 18 1 H -0.000031 -0.000047 0.000092 0.001020 -0.000278 -0.000024 2 C -0.000140 -0.000331 -0.000235 -0.003929 0.000882 -0.000461 3 H -0.000032 -0.000074 0.000068 0.001594 -0.000453 -0.000009 4 H 0.000051 0.000039 -0.000116 -0.004650 0.001785 -0.000150 5 C 0.001045 0.000222 0.000097 0.002363 0.001250 0.000585 6 H 0.000115 -0.000299 0.000356 0.008418 -0.003842 0.000932 7 C 0.002765 -0.000629 0.001539 -0.003825 0.001246 -0.000706 8 H 0.000292 -0.001564 0.000022 -0.000901 0.000070 -0.000075 9 C 0.000757 0.000504 -0.001963 -0.001565 0.000563 -0.000111 10 H 0.002017 -0.005419 -0.001396 0.000407 -0.000119 -0.000035 11 H -0.002269 0.002635 -0.001779 -0.000870 0.000243 -0.000012 12 C -0.001336 0.001285 0.003059 0.000098 -0.000082 0.000006 13 H 0.000228 -0.000890 -0.000457 -0.000044 0.000017 -0.000001 14 H -0.000890 0.002295 0.000883 -0.000021 0.000009 0.000002 15 H -0.000457 0.000883 -0.000603 0.000042 -0.000018 -0.000001 16 O -0.000044 -0.000021 0.000042 0.003631 -0.001786 0.000080 17 O 0.000017 0.000009 -0.000018 -0.001786 0.001559 -0.000262 18 H -0.000001 0.000002 -0.000001 0.000080 -0.000262 0.000081 19 O -0.003431 0.003148 -0.000446 0.002410 -0.002397 0.000499 20 O 0.000548 -0.001303 0.000067 -0.000638 0.000996 0.000107 19 20 1 H 0.000030 -0.000004 2 C 0.001306 0.001237 3 H 0.000460 -0.000051 4 H -0.000858 0.000666 5 C -0.029147 0.009920 6 H 0.006541 -0.013946 7 C 0.020365 0.016226 8 H 0.008556 0.001276 9 C -0.012849 -0.007379 10 H -0.008900 0.006395 11 H 0.004940 -0.009818 12 C 0.006456 -0.002857 13 H -0.003431 0.000548 14 H 0.003148 -0.001303 15 H -0.000446 0.000067 16 O 0.002410 -0.000638 17 O -0.002397 0.000996 18 H 0.000499 0.000107 19 O 0.474871 -0.174094 20 O -0.174094 0.869628 Mulliken charges and spin densities: 1 2 1 H 0.252407 -0.000400 2 C -1.037134 -0.001082 3 H 0.277815 0.000261 4 H 0.220333 0.001231 5 C 0.409144 0.013454 6 H 0.189455 -0.007648 7 C 0.832222 -0.007218 8 H 0.340351 0.003055 9 C -0.447100 0.006376 10 H 0.331612 -0.001678 11 H 0.252316 -0.002803 12 C -1.075278 0.001499 13 H 0.298386 -0.000796 14 H 0.249734 0.000446 15 H 0.246698 -0.000789 16 O -0.490353 0.001831 17 O -0.335845 -0.000616 18 H 0.174553 0.000443 19 O -0.276504 0.297459 20 O -0.412811 0.696975 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.286579 0.000010 5 C 0.598599 0.005805 7 C 1.172573 -0.004163 9 C 0.136827 0.001895 12 C -0.280461 0.000360 16 O -0.490353 0.001831 17 O -0.161292 -0.000172 19 O -0.276504 0.297459 20 O -0.412811 0.696975 APT charges: 1 1 H 0.006574 2 C -0.018732 3 H 0.000099 4 H 0.019887 5 C 0.407087 6 H -0.026703 7 C 0.349642 8 H -0.008512 9 C 0.037618 10 H -0.003376 11 H -0.006809 12 C 0.060849 13 H 0.001973 14 H -0.014300 15 H -0.018775 16 O -0.324011 17 O -0.304403 18 H 0.245615 19 O -0.284421 20 O -0.119302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.007828 5 C 0.380384 7 C 0.341131 9 C 0.027432 12 C 0.029747 16 O -0.324011 17 O -0.058787 19 O -0.284421 20 O -0.119302 Electronic spatial extent (au): = 1427.9650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6733 Y= 1.9941 Z= 0.5295 Tot= 2.1703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0862 YY= -55.1414 ZZ= -55.2371 XY= -6.2014 XZ= 3.6505 YZ= 0.0891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0687 YY= 0.0135 ZZ= -0.0822 XY= -6.2014 XZ= 3.6505 YZ= 0.0891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7874 YYY= -8.1112 ZZZ= -1.7131 XYY= 17.5778 XXY= -15.5198 XXZ= 8.0456 XZZ= 1.9789 YZZ= -1.7928 YYZ= -1.1816 XYZ= -3.4100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.3166 YYYY= -472.8118 ZZZZ= -148.4213 XXXY= -47.3849 XXXZ= 11.0344 YYYX= -22.8424 YYYZ= 0.6765 ZZZX= -2.1003 ZZZY= -3.7971 XXYY= -241.4600 XXZZ= -226.4877 YYZZ= -103.8665 XXYZ= -4.5039 YYXZ= 2.2294 ZZXY= -2.1458 N-N= 5.047055966713D+02 E-N=-2.176281108018D+03 KE= 4.950153686048D+02 Exact polarizability: 94.055 -1.261 81.973 1.489 -2.885 72.393 Approx polarizability: 87.603 -0.837 86.134 1.228 -4.619 88.372 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03425 0.01222 0.01143 2 C(13) -0.00096 -1.07917 -0.38507 -0.35997 3 H(1) 0.00019 0.84087 0.30004 0.28048 4 H(1) 0.00034 1.54166 0.55010 0.51424 5 C(13) 0.00263 2.95654 1.05497 0.98620 6 H(1) -0.00014 -0.63955 -0.22821 -0.21333 7 C(13) -0.01038 -11.66535 -4.16249 -3.89114 8 H(1) -0.00032 -1.43160 -0.51083 -0.47753 9 C(13) 0.00343 3.85078 1.37406 1.28448 10 H(1) -0.00039 -1.74895 -0.62407 -0.58339 11 H(1) -0.00007 -0.31507 -0.11242 -0.10510 12 C(13) -0.00082 -0.92086 -0.32859 -0.30717 13 H(1) 0.00001 0.03722 0.01328 0.01241 14 H(1) 0.00000 -0.00988 -0.00352 -0.00329 15 H(1) 0.00000 -0.01477 -0.00527 -0.00493 16 O(17) -0.00016 0.09676 0.03453 0.03228 17 O(17) 0.00073 -0.44136 -0.15749 -0.14722 18 H(1) 0.00004 0.17880 0.06380 0.05964 19 O(17) 0.04088 -24.78072 -8.84238 -8.26596 20 O(17) 0.04006 -24.28481 -8.66542 -8.10054 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001203 0.002814 -0.001611 2 Atom -0.000081 0.001939 -0.001857 3 Atom -0.000812 0.002251 -0.001440 4 Atom 0.000327 0.001042 -0.001370 5 Atom 0.009689 -0.005886 -0.003803 6 Atom 0.002263 0.002851 -0.005114 7 Atom -0.008404 0.015602 -0.007198 8 Atom -0.006598 0.007271 -0.000673 9 Atom -0.004639 0.008280 -0.003642 10 Atom -0.003186 0.006304 -0.003118 11 Atom -0.006377 0.009969 -0.003592 12 Atom 0.002055 0.001348 -0.003403 13 Atom 0.009069 -0.004053 -0.005016 14 Atom 0.000459 0.000691 -0.001149 15 Atom 0.001324 0.000747 -0.002072 16 Atom 0.004004 0.003261 -0.007265 17 Atom 0.003263 -0.000709 -0.002555 18 Atom 0.004595 -0.002285 -0.002310 19 Atom 1.570018 -0.696952 -0.873066 20 Atom 2.831793 -1.324959 -1.506834 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001591 0.000345 0.000940 2 Atom 0.002591 0.000182 0.000008 3 Atom 0.001674 -0.000416 -0.000860 4 Atom 0.002030 0.000173 0.000212 5 Atom 0.008829 0.017033 -0.000074 6 Atom 0.012355 0.004151 0.002947 7 Atom 0.004486 -0.001216 -0.004624 8 Atom 0.002577 -0.002164 -0.011770 9 Atom -0.012967 -0.011018 0.008596 10 Atom -0.001050 -0.000487 -0.000499 11 Atom -0.005359 -0.001572 0.004885 12 Atom -0.006529 0.001429 -0.001509 13 Atom -0.007055 0.002817 -0.001843 14 Atom -0.003614 0.002509 -0.002573 15 Atom -0.003121 0.000306 -0.000283 16 Atom 0.009394 -0.002943 -0.003715 17 Atom 0.000460 -0.000826 -0.000062 18 Atom 0.000582 -0.000407 -0.000160 19 Atom -0.453740 0.000403 0.001328 20 Atom -0.814850 0.020664 0.013717 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.966 -0.345 -0.322 -0.3475 -0.0704 0.9350 1 H(1) Bbb -0.0018 -0.935 -0.334 -0.312 0.8802 -0.3683 0.2994 Bcc 0.0036 1.900 0.678 0.634 0.3233 0.9270 0.1900 Baa -0.0020 -0.269 -0.096 -0.090 -0.5838 0.3825 0.7162 2 C(13) Bbb -0.0017 -0.229 -0.082 -0.077 0.5835 -0.4158 0.6976 Bcc 0.0037 0.498 0.178 0.166 0.5646 0.8251 0.0196 Baa -0.0016 -0.879 -0.314 -0.293 0.3703 0.0458 0.9278 3 H(1) Bbb -0.0015 -0.820 -0.293 -0.274 0.8402 -0.4424 -0.3135 Bcc 0.0032 1.700 0.607 0.567 0.3961 0.8956 -0.2023 Baa -0.0014 -0.741 -0.264 -0.247 0.1702 -0.2258 0.9592 4 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 0.7481 -0.6040 -0.2749 Bcc 0.0028 1.475 0.526 0.492 0.6414 0.7643 0.0662 Baa -0.0178 -2.385 -0.851 -0.796 -0.5717 0.4290 0.6994 5 C(13) Bbb -0.0053 -0.718 -0.256 -0.239 0.0486 0.8686 -0.4931 Bcc 0.0231 3.103 1.107 1.035 0.8190 0.2479 0.5174 Baa -0.0100 -5.343 -1.907 -1.782 0.7279 -0.6468 -0.2277 6 H(1) Bbb -0.0061 -3.247 -1.159 -1.083 0.0084 -0.3236 0.9462 Bcc 0.0161 8.590 3.065 2.865 0.6857 0.6906 0.2301 Baa -0.0093 -1.252 -0.447 -0.417 0.9507 -0.1178 0.2869 7 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.2545 0.2322 0.9388 Bcc 0.0173 2.327 0.830 0.776 0.1772 0.9655 -0.1907 Baa -0.0092 -4.884 -1.743 -1.629 0.1202 0.5657 0.8158 8 H(1) Bbb -0.0071 -3.767 -1.344 -1.257 0.9820 -0.1882 -0.0141 Bcc 0.0162 8.651 3.087 2.886 0.1456 0.8028 -0.5782 Baa -0.0160 -2.147 -0.766 -0.716 0.8006 0.2319 0.5525 9 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 -0.2961 -0.6484 0.7013 Bcc 0.0229 3.078 1.098 1.027 -0.5209 0.7251 0.4505 Baa -0.0038 -2.008 -0.717 -0.670 0.7507 0.1106 0.6513 10 H(1) Bbb -0.0027 -1.428 -0.509 -0.476 -0.6521 -0.0342 0.7574 Bcc 0.0064 3.436 1.226 1.146 -0.1060 0.9933 -0.0464 Baa -0.0080 -4.258 -1.519 -1.420 0.9602 0.2770 0.0356 11 H(1) Bbb -0.0052 -2.754 -0.983 -0.919 0.0486 -0.2912 0.9554 Bcc 0.0131 7.012 2.502 2.339 -0.2750 0.9157 0.2931 Baa -0.0048 -0.651 -0.232 -0.217 0.6726 0.7332 0.1005 12 C(13) Bbb -0.0038 -0.503 -0.180 -0.168 -0.1932 0.0428 0.9802 Bcc 0.0086 1.154 0.412 0.385 0.7144 -0.6787 0.1704 Baa -0.0073 -3.901 -1.392 -1.301 0.3305 0.8913 0.3103 13 H(1) Bbb -0.0055 -2.908 -1.038 -0.970 -0.2870 -0.2183 0.9327 Bcc 0.0128 6.809 2.430 2.271 0.8991 -0.3974 0.1836 Baa -0.0030 -1.623 -0.579 -0.541 0.7511 0.6509 -0.1105 14 H(1) Bbb -0.0030 -1.577 -0.563 -0.526 -0.2215 0.4062 0.8865 Bcc 0.0060 3.200 1.142 1.067 -0.6219 0.6414 -0.4493 Baa -0.0021 -1.121 -0.400 -0.374 0.4040 0.5174 0.7544 15 H(1) Bbb -0.0021 -1.118 -0.399 -0.373 -0.5415 -0.5294 0.6531 Bcc 0.0042 2.240 0.799 0.747 0.7373 -0.6723 0.0663 Baa -0.0084 0.611 0.218 0.204 -0.0075 0.3080 0.9514 16 O(17) Bbb -0.0056 0.407 0.145 0.136 0.7149 -0.6636 0.2205 Bcc 0.0141 -1.018 -0.363 -0.340 0.6992 0.6817 -0.2152 Baa -0.0027 0.193 0.069 0.064 0.1380 -0.0011 0.9904 17 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.1102 0.9938 0.0164 Bcc 0.0034 -0.248 -0.089 -0.083 0.9843 0.1114 -0.1371 Baa -0.0025 -1.312 -0.468 -0.438 -0.0174 0.7060 0.7080 18 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.1022 -0.7031 0.7037 Bcc 0.0047 2.491 0.889 0.831 0.9946 0.0846 -0.0599 Baa -0.8731 63.176 22.543 21.073 -0.0030 -0.0153 0.9999 19 O(17) Bbb -0.7844 56.757 20.252 18.932 0.1892 0.9818 0.0156 Bcc 1.6575 -119.933 -42.795 -40.005 0.9819 -0.1892 0.0001 Baa -1.5152 109.638 39.122 36.571 -0.0836 -0.4233 0.9021 20 O(17) Bbb -1.4707 106.419 37.973 35.498 0.1659 0.8867 0.4315 Bcc 2.9859 -216.057 -77.094 -72.069 0.9826 -0.1857 0.0040 --------------------------------------------------------------------------------- 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 --- -12.9752 -5.8789 0.0007 0.0011 0.0012 5.0301 Low frequencies --- 57.9181 82.1785 98.4761 Diagonal vibrational polarizability: 36.1341626 15.8715022 38.3037858 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 -- 57.9119 82.1345 98.4751 Red. masses -- 4.5618 2.7059 4.6543 Frc consts -- 0.0090 0.0108 0.0266 IR Inten -- 2.1334 0.7375 6.5235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.23 0.30 -0.05 -0.02 -0.02 -0.09 -0.06 0.17 2 6 -0.02 -0.09 0.24 0.02 -0.01 0.03 -0.03 0.04 0.16 3 1 -0.05 0.04 0.31 0.09 0.00 0.02 0.02 0.15 0.21 4 1 -0.03 -0.09 0.25 0.00 -0.02 0.11 -0.05 0.01 0.23 5 6 0.02 -0.08 0.03 0.02 -0.01 -0.02 -0.01 0.05 -0.04 6 1 0.07 -0.21 -0.03 -0.01 -0.03 -0.03 0.01 -0.06 -0.10 7 6 0.02 -0.07 0.03 0.03 0.01 -0.06 0.00 0.04 -0.04 8 1 0.07 -0.15 0.01 0.05 0.00 -0.06 0.00 -0.02 -0.05 9 6 0.01 0.01 -0.08 0.05 0.05 -0.07 -0.03 0.05 -0.09 10 1 0.07 -0.01 -0.13 -0.03 0.04 -0.33 -0.09 0.04 -0.22 11 1 -0.07 0.06 -0.07 0.19 0.29 -0.03 0.01 0.17 -0.07 12 6 0.04 0.04 -0.17 0.00 -0.17 0.17 -0.02 -0.11 -0.02 13 1 -0.01 0.06 -0.14 0.04 -0.12 0.54 0.03 -0.10 0.15 14 1 0.14 -0.02 -0.18 -0.13 -0.51 0.11 -0.05 -0.30 -0.06 15 1 0.03 0.09 -0.27 0.04 -0.03 0.07 -0.05 -0.07 -0.12 16 8 0.01 0.07 -0.09 0.05 0.01 0.00 0.00 0.17 -0.12 17 8 0.07 0.12 -0.21 0.04 0.02 0.03 -0.11 -0.30 0.03 18 1 0.18 0.10 -0.32 0.05 0.01 0.00 -0.36 -0.37 -0.22 19 8 -0.02 -0.07 0.13 0.02 0.02 -0.05 0.03 0.03 0.04 20 8 -0.15 0.05 0.16 -0.21 0.07 -0.05 0.19 0.08 0.07 4 5 6 A A A Frequencies -- 137.0463 172.5769 210.5523 Red. masses -- 3.5874 3.7726 1.3550 Frc consts -- 0.0397 0.0662 0.0354 IR Inten -- 0.3240 2.6595 0.3606 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.10 -0.03 0.08 0.16 -0.12 -0.07 -0.02 -0.06 2 6 0.00 0.10 -0.08 0.16 0.01 0.02 0.04 -0.05 0.04 3 1 -0.11 0.07 -0.07 0.36 -0.07 -0.06 0.24 -0.02 0.02 4 1 0.03 0.15 -0.19 0.13 -0.07 0.17 0.00 -0.11 0.23 5 6 0.05 0.08 -0.01 0.01 0.04 0.12 -0.01 -0.02 -0.03 6 1 0.12 0.10 -0.01 -0.02 0.09 0.15 -0.07 -0.05 -0.04 7 6 0.03 0.01 0.05 0.00 0.12 0.10 -0.01 0.01 -0.06 8 1 -0.03 0.04 0.06 0.06 0.19 0.12 -0.01 -0.01 -0.07 9 6 -0.01 -0.12 0.12 -0.09 0.02 0.04 -0.01 -0.01 -0.04 10 1 -0.03 -0.10 0.33 -0.20 0.04 0.05 -0.05 0.00 -0.02 11 1 -0.08 -0.33 0.08 -0.17 0.02 0.04 0.04 -0.04 -0.04 12 6 0.04 -0.05 -0.05 0.01 -0.20 -0.11 -0.03 -0.04 0.03 13 1 0.12 -0.12 -0.40 0.11 -0.20 -0.01 0.20 -0.15 -0.38 14 1 0.07 0.31 0.02 0.16 -0.34 -0.14 -0.24 0.43 0.12 15 1 -0.04 -0.27 0.12 -0.12 -0.22 -0.31 -0.08 -0.40 0.42 16 8 0.03 0.10 -0.05 -0.14 -0.12 0.09 0.01 -0.03 -0.01 17 8 -0.02 -0.13 0.00 -0.01 -0.02 -0.17 0.00 0.03 0.01 18 1 -0.13 -0.17 -0.14 0.02 0.03 0.02 0.02 0.05 0.08 19 8 0.17 -0.02 0.02 0.03 0.12 -0.01 -0.01 0.01 0.00 20 8 -0.25 0.04 0.01 0.01 0.04 -0.04 0.02 0.09 0.03 7 8 9 A A A Frequencies -- 252.4969 265.9051 283.7319 Red. masses -- 1.1891 1.3829 2.6155 Frc consts -- 0.0447 0.0576 0.1241 IR Inten -- 12.0328 73.7031 2.2926 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.16 -0.35 0.04 0.00 0.00 0.16 -0.09 0.04 2 6 0.04 0.00 -0.01 -0.01 -0.01 -0.04 0.11 -0.08 0.00 3 1 0.53 -0.12 -0.17 -0.11 -0.04 -0.04 0.15 0.01 0.04 4 1 -0.08 -0.05 0.46 0.01 0.04 -0.13 0.12 -0.19 0.00 5 6 -0.01 0.01 -0.01 0.02 -0.02 0.02 0.01 -0.04 -0.11 6 1 -0.01 0.01 -0.01 0.05 -0.01 0.01 0.01 -0.10 -0.14 7 6 -0.01 -0.02 0.00 0.00 0.02 0.03 -0.04 0.03 -0.03 8 1 -0.03 -0.03 0.00 0.01 0.03 0.03 -0.16 0.08 -0.02 9 6 -0.02 -0.02 0.01 0.00 0.03 0.01 -0.04 -0.11 0.13 10 1 0.01 -0.03 0.02 -0.03 0.03 0.00 -0.07 -0.07 0.39 11 1 -0.02 -0.04 0.01 -0.01 0.04 0.02 -0.07 -0.37 0.08 12 6 -0.04 0.05 0.01 0.04 -0.05 -0.02 0.01 -0.05 -0.04 13 1 -0.14 0.09 0.09 0.14 -0.09 -0.10 -0.15 0.01 0.14 14 1 0.00 -0.03 -0.01 0.03 0.03 -0.01 0.24 -0.30 -0.09 15 1 0.02 0.17 -0.06 -0.03 -0.17 0.01 0.00 0.15 -0.33 16 8 0.00 0.03 -0.01 0.02 0.01 0.01 0.07 0.02 -0.10 17 8 -0.02 0.01 0.02 0.01 0.01 0.06 -0.02 0.06 0.10 18 1 0.12 -0.07 -0.34 0.39 -0.19 -0.82 -0.07 0.09 0.22 19 8 0.04 -0.03 0.01 -0.11 0.04 0.00 -0.11 0.04 -0.01 20 8 -0.01 -0.04 0.00 0.01 0.00 0.00 0.01 0.11 0.03 10 11 12 A A A Frequencies -- 290.7920 321.5220 353.5148 Red. masses -- 2.3505 3.0818 4.6643 Frc consts -- 0.1171 0.1877 0.3434 IR Inten -- 21.6656 0.5238 2.9761 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.11 0.29 0.53 0.09 0.16 -0.14 -0.04 -0.06 2 6 0.07 -0.03 0.03 0.25 0.00 -0.01 -0.05 -0.04 0.00 3 1 -0.21 0.11 0.16 0.15 0.08 0.06 0.08 -0.01 -0.01 4 1 0.16 -0.12 -0.28 0.34 -0.25 -0.26 -0.09 -0.07 0.15 5 6 -0.04 0.00 -0.01 0.00 0.05 -0.02 -0.08 -0.02 -0.06 6 1 -0.11 -0.01 -0.01 0.05 0.02 -0.04 -0.09 -0.04 -0.06 7 6 -0.01 0.00 -0.06 -0.03 0.00 0.05 0.02 0.00 -0.02 8 1 0.00 0.01 -0.06 -0.04 -0.10 0.03 -0.05 -0.01 -0.02 9 6 -0.03 -0.05 -0.03 -0.04 0.08 -0.07 0.21 0.07 0.07 10 1 0.01 -0.05 0.02 -0.01 0.06 -0.22 0.23 0.05 -0.01 11 1 -0.01 -0.09 -0.04 -0.06 0.25 -0.03 0.25 0.11 0.08 12 6 -0.08 0.05 0.02 -0.05 -0.02 -0.02 0.32 -0.03 0.00 13 1 -0.20 0.09 0.14 0.08 -0.06 -0.08 0.45 -0.07 -0.06 14 1 -0.10 -0.05 0.01 -0.14 0.06 0.00 0.44 -0.03 0.00 15 1 0.01 0.19 0.00 -0.09 -0.15 0.08 0.17 -0.16 -0.10 16 8 -0.08 -0.08 0.03 -0.01 0.10 -0.06 -0.18 -0.03 -0.06 17 8 -0.07 0.05 0.04 -0.08 0.06 0.06 -0.26 0.10 0.06 18 1 0.27 -0.07 -0.53 -0.13 0.07 0.09 -0.14 0.09 -0.01 19 8 0.19 -0.03 -0.03 -0.02 -0.04 0.06 0.06 -0.02 0.01 20 8 0.02 0.10 0.01 -0.04 -0.21 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 434.8541 472.8496 571.6030 Red. masses -- 3.8662 3.1354 3.2562 Frc consts -- 0.4307 0.4130 0.6268 IR Inten -- 3.9795 7.2705 12.0246 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.25 0.11 0.17 0.22 -0.21 -0.19 -0.12 -0.04 2 6 0.10 0.17 0.05 0.01 -0.16 -0.09 0.01 0.05 0.01 3 1 0.16 0.23 0.08 -0.03 -0.53 -0.29 -0.10 -0.01 0.00 4 1 0.13 -0.04 0.00 0.07 -0.19 -0.30 -0.04 0.35 0.09 5 6 -0.05 0.14 0.05 -0.04 -0.12 0.21 0.19 -0.03 0.05 6 1 -0.16 0.21 0.09 0.03 -0.20 0.16 0.41 -0.03 0.03 7 6 0.05 -0.08 -0.15 0.04 -0.06 0.05 0.19 0.01 0.09 8 1 0.11 -0.16 -0.16 0.23 0.06 0.08 0.38 0.01 0.09 9 6 0.13 -0.17 -0.08 0.02 -0.04 -0.03 0.04 -0.12 -0.11 10 1 0.15 -0.15 0.16 0.06 -0.05 -0.09 -0.04 -0.09 0.02 11 1 0.22 -0.42 -0.12 0.00 0.03 -0.02 -0.03 -0.20 -0.12 12 6 0.07 -0.02 0.03 0.00 0.00 0.01 -0.08 -0.01 -0.01 13 1 -0.07 0.02 0.07 -0.04 0.01 0.00 -0.25 0.04 0.04 14 1 -0.01 -0.03 0.03 -0.05 0.04 0.02 -0.29 0.04 0.00 15 1 0.20 0.10 0.09 0.05 0.02 0.07 0.14 0.13 0.19 16 8 -0.08 0.06 0.13 -0.02 0.21 0.02 -0.04 -0.08 -0.11 17 8 0.00 -0.03 -0.07 -0.04 0.01 -0.02 -0.16 0.05 0.04 18 1 -0.02 -0.04 -0.12 -0.21 0.02 0.07 -0.05 0.06 0.05 19 8 -0.20 -0.08 -0.03 0.00 -0.01 -0.06 -0.05 0.10 0.03 20 8 0.00 0.02 0.02 0.03 0.12 -0.01 -0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 651.0278 778.7946 860.4466 Red. masses -- 2.7368 2.1071 1.6742 Frc consts -- 0.6834 0.7530 0.7303 IR Inten -- 0.9500 1.3004 12.1976 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 -0.05 -0.06 0.05 -0.05 -0.08 -0.02 -0.07 2 6 -0.05 -0.11 -0.03 0.02 0.04 0.02 0.04 -0.01 0.02 3 1 -0.07 -0.20 -0.07 -0.07 -0.09 -0.04 -0.14 -0.18 -0.05 4 1 -0.03 -0.12 -0.08 0.01 0.24 0.00 0.03 0.28 -0.06 5 6 -0.07 -0.02 0.00 0.07 -0.03 0.05 0.06 -0.02 0.02 6 1 -0.28 -0.10 -0.03 0.10 -0.08 0.03 -0.13 -0.14 -0.03 7 6 0.04 0.16 -0.13 0.03 0.05 -0.05 0.05 0.13 -0.12 8 1 0.11 -0.06 -0.17 0.15 0.02 -0.04 0.02 0.08 -0.13 9 6 0.03 0.02 -0.08 -0.04 0.16 0.01 -0.01 -0.01 0.06 10 1 -0.09 0.09 0.48 0.02 0.20 0.51 -0.28 0.01 -0.23 11 1 0.08 -0.54 -0.18 -0.14 -0.34 -0.08 0.32 0.24 0.10 12 6 0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.04 -0.03 0.03 13 1 0.06 0.00 0.16 0.36 -0.03 0.22 -0.31 -0.01 -0.29 14 1 -0.17 -0.12 -0.01 -0.17 -0.22 -0.05 0.37 0.20 0.06 15 1 0.06 0.01 0.07 -0.22 -0.20 -0.04 -0.06 0.12 -0.20 16 8 0.00 0.04 0.03 0.00 -0.01 -0.02 0.00 0.01 0.03 17 8 0.02 -0.01 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.01 18 1 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.01 19 8 0.05 0.14 0.13 -0.02 -0.18 -0.06 -0.02 -0.07 0.00 20 8 -0.03 -0.13 0.02 0.00 0.02 0.03 -0.01 -0.03 0.03 19 20 21 A A A Frequencies -- 901.3751 942.2564 960.9039 Red. masses -- 2.3562 2.3025 1.7124 Frc consts -- 1.1279 1.2044 0.9316 IR Inten -- 8.2561 22.2433 5.8134 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.69 -0.10 0.06 -0.03 0.06 -0.21 -0.24 -0.10 2 6 0.00 0.15 0.11 -0.05 -0.03 -0.03 0.10 -0.02 0.01 3 1 -0.03 -0.32 -0.15 0.09 0.10 0.03 -0.23 -0.16 -0.02 4 1 0.08 0.21 -0.20 -0.03 -0.31 0.01 0.04 0.54 0.02 5 6 -0.10 -0.06 0.10 -0.07 0.05 0.00 0.08 -0.02 -0.02 6 1 -0.12 -0.35 -0.06 0.01 0.11 0.03 -0.08 -0.11 -0.05 7 6 -0.08 0.01 -0.02 0.04 0.21 0.09 -0.14 0.02 0.00 8 1 -0.05 0.01 -0.02 0.09 0.37 0.12 -0.40 0.04 -0.01 9 6 -0.01 -0.03 -0.03 -0.03 -0.03 -0.05 -0.04 -0.05 -0.05 10 1 0.02 -0.04 -0.05 -0.27 0.02 -0.06 0.02 -0.06 -0.08 11 1 0.04 -0.02 -0.03 -0.22 0.06 -0.03 -0.24 0.00 -0.04 12 6 0.05 0.00 0.01 0.10 -0.04 -0.02 0.11 0.01 -0.01 13 1 0.00 0.01 0.01 -0.21 0.06 0.07 0.07 0.04 0.16 14 1 0.03 0.02 0.02 -0.20 0.12 0.02 -0.18 -0.01 -0.01 15 1 0.09 0.04 0.04 0.48 0.21 0.30 0.29 0.06 0.22 16 8 0.02 -0.09 -0.15 -0.01 -0.02 -0.05 -0.02 0.04 0.06 17 8 0.05 0.00 0.04 0.05 0.00 0.02 0.00 0.00 -0.01 18 1 0.09 0.00 0.06 0.02 -0.01 0.01 -0.04 0.00 -0.01 19 8 0.02 0.03 0.02 -0.02 -0.14 -0.04 0.01 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1022.3446 1047.0053 1094.4512 Red. masses -- 5.4664 2.1656 2.0979 Frc consts -- 3.3663 1.3987 1.4806 IR Inten -- 4.5935 0.8243 8.5229 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.43 0.02 0.01 0.15 -0.04 -0.08 -0.19 -0.01 2 6 -0.06 0.08 0.04 -0.01 0.01 0.03 0.01 -0.06 -0.01 3 1 0.14 0.00 -0.04 -0.03 -0.15 -0.06 -0.09 -0.06 0.01 4 1 0.01 -0.21 -0.11 0.01 0.06 -0.07 -0.02 0.04 0.05 5 6 -0.02 -0.08 -0.06 0.00 -0.01 -0.07 -0.05 0.11 0.09 6 1 -0.17 -0.12 -0.06 -0.24 -0.14 -0.12 0.06 0.18 0.11 7 6 0.02 0.01 0.01 0.04 0.06 0.04 -0.07 0.11 0.02 8 1 -0.19 0.08 0.01 -0.33 0.24 0.07 0.01 0.28 0.06 9 6 -0.02 0.01 0.03 0.20 -0.01 0.10 0.03 -0.13 -0.06 10 1 -0.11 0.02 -0.01 0.43 -0.07 -0.06 0.42 -0.22 -0.21 11 1 -0.26 0.10 0.05 0.04 0.17 0.14 0.19 0.00 -0.04 12 6 0.04 -0.02 -0.04 -0.13 -0.02 -0.13 -0.03 0.09 0.03 13 1 -0.10 0.03 0.09 -0.07 -0.01 0.08 0.39 -0.02 0.03 14 1 -0.23 0.03 -0.02 -0.50 -0.15 -0.15 0.14 -0.18 -0.02 15 1 0.25 0.08 0.19 -0.06 -0.09 0.09 -0.36 -0.21 -0.15 16 8 0.35 -0.04 0.16 -0.05 0.01 0.02 0.10 -0.04 -0.04 17 8 -0.31 0.01 -0.16 0.03 0.00 0.01 -0.05 0.00 -0.02 18 1 0.16 0.06 -0.04 -0.03 -0.01 -0.01 0.08 0.01 0.01 19 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 25 26 27 A A A Frequencies -- 1128.8864 1144.8471 1155.3858 Red. masses -- 2.2028 2.3204 1.8743 Frc consts -- 1.6539 1.7919 1.4742 IR Inten -- 12.9543 8.3180 8.8805 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.36 -0.05 -0.09 0.05 -0.10 0.19 0.25 0.08 2 6 -0.07 -0.06 0.10 0.01 -0.12 0.09 -0.09 0.01 0.02 3 1 0.03 -0.45 -0.15 -0.19 -0.53 -0.12 0.21 0.00 -0.04 4 1 0.03 -0.22 -0.24 0.03 0.07 -0.12 -0.03 -0.33 -0.07 5 6 0.10 0.11 -0.11 -0.01 0.24 0.01 0.16 -0.05 -0.01 6 1 0.02 -0.02 -0.17 0.13 0.28 0.02 0.62 0.02 0.00 7 6 0.13 -0.01 -0.04 -0.05 -0.06 0.04 -0.15 0.06 -0.01 8 1 -0.07 -0.01 -0.05 -0.13 -0.31 -0.01 -0.29 0.13 0.00 9 6 -0.12 -0.08 0.01 0.07 0.10 0.00 0.04 0.01 -0.07 10 1 -0.06 -0.10 -0.17 -0.07 0.14 0.20 0.09 0.01 0.04 11 1 -0.34 0.17 0.06 0.17 -0.15 -0.05 0.28 -0.17 -0.11 12 6 0.05 0.09 0.03 -0.02 -0.08 -0.02 -0.01 -0.02 0.01 13 1 0.34 0.03 0.13 -0.32 -0.02 -0.10 -0.07 -0.02 -0.09 14 1 0.05 -0.12 0.00 -0.04 0.13 0.02 0.09 0.04 0.02 15 1 -0.13 -0.13 0.00 0.16 0.13 0.01 0.00 0.04 -0.06 16 8 -0.06 -0.01 0.03 0.05 -0.04 -0.03 -0.04 0.01 0.05 17 8 0.02 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.01 0.08 0.01 0.01 -0.03 0.00 0.00 19 8 -0.02 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 -0.01 20 8 0.00 -0.01 0.01 0.01 0.03 -0.04 0.00 -0.01 0.01 28 29 30 A A A Frequencies -- 1197.5371 1235.8199 1287.5944 Red. masses -- 2.8130 3.9340 1.3747 Frc consts -- 2.3768 3.5399 1.3428 IR Inten -- 3.5937 7.1289 2.4838 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.10 -0.08 -0.07 0.04 -0.07 -0.07 0.07 -0.08 2 6 0.03 0.02 0.03 0.03 -0.01 0.04 0.03 0.00 0.03 3 1 -0.05 -0.08 -0.02 -0.08 -0.14 -0.02 -0.06 -0.06 0.01 4 1 0.04 0.17 -0.08 0.04 0.14 -0.06 0.04 0.11 -0.06 5 6 -0.05 -0.05 -0.18 -0.05 0.03 -0.08 -0.07 -0.02 -0.09 6 1 -0.33 -0.26 -0.27 0.03 0.03 -0.09 0.41 -0.02 -0.12 7 6 0.03 0.05 0.24 -0.01 -0.11 0.01 -0.06 0.02 0.01 8 1 0.07 -0.08 0.22 0.26 0.72 0.16 0.64 -0.08 0.01 9 6 0.03 0.00 -0.17 0.01 0.06 -0.04 -0.03 -0.03 0.06 10 1 0.06 0.02 0.16 0.06 0.06 0.10 -0.13 -0.03 -0.10 11 1 0.09 -0.26 -0.21 -0.09 -0.13 -0.07 0.43 0.03 0.07 12 6 -0.04 0.00 0.10 -0.01 -0.04 0.03 0.01 0.03 -0.06 13 1 0.02 -0.06 -0.22 -0.12 -0.03 -0.11 0.08 0.04 0.16 14 1 0.41 0.05 0.10 0.11 0.09 0.05 -0.16 -0.07 -0.07 15 1 -0.19 0.03 -0.22 0.02 0.08 -0.07 0.06 -0.07 0.14 16 8 -0.01 0.02 0.07 0.00 0.00 0.02 0.00 0.01 0.05 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.04 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 19 8 -0.01 -0.05 0.02 0.02 0.12 -0.26 0.00 0.00 0.01 20 8 0.01 0.04 -0.06 -0.02 -0.11 0.28 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1329.6415 1354.2067 1378.4241 Red. masses -- 1.2406 1.4413 1.1653 Frc consts -- 1.2922 1.5573 1.3045 IR Inten -- 2.2486 5.7700 1.5755 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 -0.02 -0.11 0.05 -0.11 0.08 0.21 -0.03 2 6 0.00 -0.01 0.01 0.04 0.00 0.03 -0.01 -0.04 0.04 3 1 0.00 -0.02 0.00 -0.12 -0.03 0.04 0.09 0.02 0.05 4 1 0.00 0.09 -0.01 0.05 0.08 -0.04 0.00 0.21 -0.08 5 6 -0.02 0.00 -0.03 -0.11 -0.05 -0.02 0.03 -0.08 -0.04 6 1 0.22 0.03 -0.03 0.49 0.27 0.11 -0.29 0.67 0.37 7 6 -0.01 0.02 -0.07 0.05 -0.04 -0.04 -0.01 0.01 0.01 8 1 0.34 0.17 -0.03 -0.28 0.43 0.04 0.04 0.01 0.01 9 6 -0.03 0.03 0.01 0.08 -0.01 -0.02 -0.03 0.00 0.00 10 1 0.68 -0.10 0.02 -0.44 0.09 0.02 0.07 -0.02 -0.02 11 1 -0.46 0.05 0.02 -0.26 0.02 -0.02 0.13 -0.03 -0.01 12 6 0.00 -0.07 0.03 -0.01 0.03 0.03 0.00 0.00 -0.01 13 1 -0.16 -0.04 -0.09 0.03 0.00 -0.09 0.02 0.00 0.04 14 1 0.10 0.14 0.07 -0.01 -0.09 0.00 0.01 0.02 0.00 15 1 0.08 0.10 -0.05 -0.14 -0.05 -0.09 0.03 0.01 0.03 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 18 1 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.38 -0.03 -0.16 19 8 0.00 -0.01 0.06 0.00 -0.01 0.06 0.00 0.00 0.00 20 8 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1404.4041 1409.3960 1413.7387 Red. masses -- 1.4213 1.5780 1.1684 Frc consts -- 1.6516 1.8469 1.3759 IR Inten -- 3.1098 1.0244 48.6076 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.06 0.03 0.08 -0.01 0.07 0.14 0.28 -0.08 2 6 0.00 0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.08 0.00 3 1 0.02 -0.04 -0.03 0.15 0.00 -0.03 0.10 0.24 0.15 4 1 0.00 -0.04 -0.01 -0.02 0.00 -0.05 -0.04 0.31 -0.03 5 6 0.03 0.02 0.00 0.10 0.04 0.00 0.01 -0.02 -0.02 6 1 -0.19 -0.06 -0.03 -0.41 -0.08 -0.03 -0.03 0.16 0.07 7 6 0.04 -0.09 -0.01 -0.13 -0.04 -0.01 0.00 0.01 0.01 8 1 -0.08 0.71 0.14 0.54 0.31 0.08 0.02 -0.07 -0.01 9 6 -0.10 0.04 0.00 0.11 -0.02 0.00 0.01 -0.01 0.00 10 1 0.11 0.00 -0.04 -0.37 0.07 0.00 -0.03 0.00 0.01 11 1 0.51 -0.18 -0.05 -0.30 0.04 0.01 -0.03 0.03 0.00 12 6 0.02 -0.01 -0.03 0.02 0.03 0.02 0.00 0.00 0.00 13 1 0.00 0.02 0.12 -0.12 0.03 -0.14 0.01 0.00 -0.01 14 1 -0.03 0.09 0.00 -0.12 -0.14 -0.01 0.01 -0.02 0.00 15 1 0.08 0.01 0.04 -0.15 -0.10 -0.08 -0.01 0.00 0.00 16 8 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.04 -0.02 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 18 1 0.19 0.01 0.08 -0.03 0.00 -0.02 0.74 0.05 0.32 19 8 -0.01 -0.02 0.08 0.00 -0.01 0.04 0.00 0.00 -0.01 20 8 0.00 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1421.2370 1430.0368 1486.1684 Red. masses -- 1.2840 1.2727 1.0749 Frc consts -- 1.5281 1.5335 1.3987 IR Inten -- 34.3713 2.4885 5.3400 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.34 0.07 0.05 0.06 -0.01 0.14 -0.04 0.13 2 6 0.02 0.11 0.04 -0.01 -0.02 -0.01 0.00 0.01 -0.01 3 1 -0.08 -0.38 -0.21 0.03 0.07 0.04 -0.01 -0.13 -0.08 4 1 0.11 -0.40 -0.11 -0.02 0.06 0.01 -0.05 0.06 0.15 5 6 0.02 -0.07 -0.03 0.01 0.02 0.01 0.00 0.00 -0.01 6 1 -0.13 0.34 0.19 -0.02 -0.08 -0.04 0.01 0.04 0.01 7 6 -0.03 0.02 0.00 -0.02 -0.02 -0.01 0.00 -0.01 -0.01 8 1 0.12 -0.07 -0.01 0.05 0.10 0.01 0.01 0.06 0.01 9 6 0.02 0.00 0.01 0.05 0.00 0.00 -0.02 -0.05 -0.05 10 1 0.01 -0.01 -0.03 -0.15 0.04 0.04 0.05 0.04 0.65 11 1 -0.09 0.00 0.01 -0.11 0.04 0.01 0.16 0.63 0.09 12 6 -0.03 -0.01 -0.01 -0.13 -0.02 -0.05 0.00 0.01 0.00 13 1 0.09 -0.02 0.03 0.48 -0.12 0.22 -0.02 -0.01 -0.12 14 1 0.11 0.02 0.00 0.55 0.10 -0.02 0.00 -0.14 -0.03 15 1 0.06 0.05 0.06 0.33 0.24 0.35 0.05 0.01 0.06 16 8 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 0.03 0.17 -0.07 0.00 -0.03 0.02 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1496.6586 1506.1164 1511.7961 Red. masses -- 1.0647 1.0449 1.0453 Frc consts -- 1.4051 1.3965 1.4076 IR Inten -- 3.4356 7.6932 9.0935 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.34 0.41 0.00 -0.01 0.01 0.43 0.12 0.23 2 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 3 1 0.57 -0.22 -0.24 0.03 0.00 -0.01 -0.35 -0.27 -0.12 4 1 -0.03 0.41 -0.15 0.00 0.01 -0.02 -0.17 0.03 0.64 5 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 6 1 0.12 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.09 0.02 7 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.03 -0.01 0.03 0.00 0.00 0.04 0.01 0.00 9 6 0.00 0.01 0.01 0.01 -0.03 0.00 0.01 0.01 0.01 10 1 -0.04 0.00 -0.11 -0.09 0.00 0.09 -0.05 -0.01 -0.16 11 1 -0.02 -0.10 -0.01 0.01 0.12 0.03 -0.06 -0.14 -0.02 12 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.01 0.34 -0.07 0.26 -0.02 0.02 0.11 14 1 0.02 0.00 0.00 -0.34 0.54 0.11 0.03 0.09 0.01 15 1 -0.01 -0.01 0.01 -0.07 0.29 -0.52 -0.05 -0.05 -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 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.02 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 -- 1513.5324 3055.6563 3057.7518 Red. masses -- 1.0492 1.0378 1.0525 Frc consts -- 1.4160 5.7093 5.7979 IR Inten -- 5.9888 23.5436 7.0954 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.02 -0.03 0.01 -0.01 -0.01 0.23 -0.17 -0.30 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 3 1 0.04 0.03 0.01 0.00 -0.01 0.01 0.10 -0.31 0.56 4 1 0.02 0.00 -0.08 -0.01 0.00 0.00 -0.34 -0.02 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 6 1 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.03 0.24 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 9 6 0.02 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.02 0.01 0.13 0.00 0.00 0.00 0.01 0.05 -0.01 11 1 -0.06 0.11 -0.01 0.00 0.01 -0.06 0.00 -0.01 0.03 12 6 0.02 -0.01 -0.04 -0.04 0.00 -0.03 0.00 0.00 0.00 13 1 -0.35 0.17 0.57 0.10 0.46 -0.08 0.00 0.00 0.00 14 1 0.28 0.36 0.04 0.00 -0.13 0.70 0.00 0.00 -0.01 15 1 -0.26 -0.44 0.10 0.36 -0.29 -0.23 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.1168 3071.0067 3088.5117 Red. masses -- 1.0684 1.0617 1.0852 Frc consts -- 5.8983 5.8996 6.0990 IR Inten -- 8.4291 14.3875 9.1863 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.14 -0.26 -0.02 0.01 0.02 0.03 -0.02 -0.03 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.05 -0.16 0.28 -0.01 0.03 -0.06 -0.01 0.02 -0.03 4 1 -0.27 -0.02 -0.07 0.05 0.00 0.01 -0.01 0.00 0.00 5 6 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.04 -0.37 0.71 0.00 0.03 -0.06 0.01 -0.08 0.16 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.08 8 1 0.01 0.04 -0.17 0.00 0.03 -0.16 -0.02 -0.18 0.91 9 6 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.00 -0.02 0.00 10 1 0.01 0.05 -0.01 0.10 0.56 -0.08 0.06 0.29 -0.04 11 1 0.00 -0.01 0.05 0.00 -0.16 0.77 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.04 0.01 14 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 15 1 -0.01 0.00 0.00 0.08 -0.07 -0.05 0.01 -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 0.00 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 -- 3114.1990 3129.8354 3137.7721 Red. masses -- 1.1002 1.1018 1.1015 Frc consts -- 6.2868 6.3592 6.3894 IR Inten -- 2.8942 32.1670 17.3125 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.03 0.02 -0.02 -0.03 -0.39 0.30 0.49 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 3 1 -0.01 0.02 -0.04 0.00 0.02 -0.03 0.11 -0.32 0.56 4 1 0.04 0.00 0.01 0.02 0.00 0.01 0.23 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.00 0.02 -0.04 0.00 0.01 -0.02 0.01 -0.06 0.11 7 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.01 0.04 -0.23 0.01 0.02 -0.09 0.00 0.00 0.02 9 6 -0.01 -0.06 0.04 0.00 -0.03 0.03 0.00 0.00 0.00 10 1 0.12 0.64 -0.07 0.05 0.27 -0.03 0.01 0.05 -0.01 11 1 0.00 0.08 -0.47 0.00 0.06 -0.33 0.00 0.00 -0.01 12 6 0.02 0.02 -0.04 -0.04 0.01 0.07 0.00 0.01 0.00 13 1 -0.08 -0.35 0.05 0.02 0.11 0.00 -0.02 -0.08 0.01 14 1 0.00 -0.06 0.33 -0.01 0.11 -0.56 0.00 0.00 0.01 15 1 -0.14 0.12 0.08 0.47 -0.38 -0.28 0.05 -0.04 -0.03 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 -- 3144.4635 3154.3623 3823.7163 Red. masses -- 1.1024 1.1013 1.0685 Frc consts -- 6.4224 6.4563 9.2041 IR Inten -- 19.3345 9.5865 39.2666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.02 0.25 -0.20 -0.34 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.09 0.02 0.00 0.00 0.00 0.00 3 1 0.01 -0.03 0.06 0.01 -0.09 0.16 0.00 0.00 0.00 4 1 0.09 0.01 0.02 0.83 0.08 0.22 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 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.05 0.26 -0.03 -0.01 -0.07 0.01 0.00 0.00 0.00 11 1 0.00 0.03 -0.14 0.00 0.00 0.03 0.00 0.00 0.00 12 6 0.01 -0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.18 0.76 -0.12 -0.01 -0.05 0.01 0.00 0.00 0.00 14 1 0.00 0.02 -0.18 0.00 0.00 0.02 0.00 0.00 0.00 15 1 -0.34 0.26 0.21 0.02 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.97 0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 704.448701719.788692165.93061 X 0.99974 -0.01812 0.01352 Y 0.01791 0.99971 0.01580 Z -0.01380 -0.01555 0.99978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12295 0.05036 0.03999 Rotational constants (GHZ): 2.56192 1.04940 0.83324 Zero-point vibrational energy 436089.0 (Joules/Mol) 104.22778 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.32 118.17 141.68 197.18 248.30 (Kelvin) 302.94 363.29 382.58 408.23 418.38 462.60 508.63 625.66 680.32 822.41 936.68 1120.51 1237.99 1296.88 1355.70 1382.52 1470.92 1506.41 1574.67 1624.21 1647.18 1662.34 1722.99 1778.07 1852.56 1913.06 1948.40 1983.24 2020.62 2027.80 2034.05 2044.84 2057.50 2138.26 2153.36 2166.96 2175.13 2177.63 4396.40 4399.42 4404.26 4418.49 4443.67 4480.63 4503.13 4514.55 4524.18 4538.42 5501.47 Zero-point correction= 0.166098 (Hartree/Particle) Thermal correction to Energy= 0.177047 Thermal correction to Enthalpy= 0.177991 Thermal correction to Gibbs Free Energy= 0.128981 Sum of electronic and zero-point Energies= -497.696110 Sum of electronic and thermal Energies= -497.685161 Sum of electronic and thermal Enthalpies= -497.684216 Sum of electronic and thermal Free Energies= -497.733226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.099 38.376 103.150 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.352 Vibrational 109.321 32.415 31.807 Vibration 1 0.596 1.974 4.527 Vibration 2 0.600 1.961 3.839 Vibration 3 0.604 1.950 3.484 Vibration 4 0.614 1.916 2.845 Vibration 5 0.626 1.876 2.407 Vibration 6 0.643 1.825 2.039 Vibration 7 0.664 1.759 1.713 Vibration 8 0.672 1.736 1.623 Vibration 9 0.682 1.704 1.511 Vibration 10 0.687 1.691 1.469 Vibration 11 0.707 1.632 1.302 Vibration 12 0.730 1.568 1.150 Vibration 13 0.795 1.394 0.843 Vibration 14 0.830 1.310 0.730 Vibration 15 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.470805D-59 -59.327159 -136.605831 Total V=0 0.118098D+18 17.072242 39.310289 Vib (Bot) 0.657972D-73 -73.181792 -168.507304 Vib (Bot) 1 0.356666D+01 0.552261 1.271629 Vib (Bot) 2 0.250656D+01 0.399077 0.918910 Vib (Bot) 3 0.208467D+01 0.319037 0.734610 Vib (Bot) 4 0.148487D+01 0.171689 0.395328 Vib (Bot) 5 0.116676D+01 0.066981 0.154229 Vib (Bot) 6 0.943102D+00 -0.025441 -0.058581 Vib (Bot) 7 0.772049D+00 -0.112355 -0.258707 Vib (Bot) 8 0.728314D+00 -0.137681 -0.317023 Vib (Bot) 9 0.676277D+00 -0.169875 -0.391153 Vib (Bot) 10 0.657345D+00 -0.182207 -0.419546 Vib (Bot) 11 0.584132D+00 -0.233489 -0.537629 Vib (Bot) 12 0.520706D+00 -0.283407 -0.652570 Vib (Bot) 13 0.399161D+00 -0.398851 -0.918389 Vib (Bot) 14 0.355861D+00 -0.448719 -1.033215 Vib (Bot) 15 0.268826D+00 -0.570529 -1.313692 Vib (V=0) 0.165047D+04 3.217608 7.408815 Vib (V=0) 1 0.410153D+01 0.612946 1.411361 Vib (V=0) 2 0.305594D+01 0.485145 1.117087 Vib (V=0) 3 0.264379D+01 0.422227 0.972214 Vib (V=0) 4 0.206679D+01 0.315297 0.725998 Vib (V=0) 5 0.176938D+01 0.247821 0.570629 Vib (V=0) 6 0.156745D+01 0.195193 0.449448 Vib (V=0) 7 0.141981D+01 0.152232 0.350527 Vib (V=0) 8 0.138343D+01 0.140956 0.324563 Vib (V=0) 9 0.134104D+01 0.127442 0.293446 Vib (V=0) 10 0.132589D+01 0.122509 0.282088 Vib (V=0) 11 0.126890D+01 0.103428 0.238152 Vib (V=0) 12 0.122190D+01 0.087034 0.200404 Vib (V=0) 13 0.113979D+01 0.056824 0.130843 Vib (V=0) 14 0.111371D+01 0.046771 0.107695 Vib (V=0) 15 0.106769D+01 0.028444 0.065494 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.579870D+06 5.763331 13.270560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001519 0.000002296 -0.000002283 2 6 -0.000006564 0.000002906 0.000002686 3 1 -0.000001777 -0.000002771 0.000000239 4 1 -0.000008154 0.000000986 0.000000131 5 6 -0.000001321 0.000001289 0.000001759 6 1 -0.000004512 -0.000003060 0.000008201 7 6 -0.000012120 -0.000048001 0.000002068 8 1 -0.000000826 0.000002396 -0.000007248 9 6 0.000005923 0.000004524 0.000007065 10 1 0.000005019 -0.000001847 -0.000000332 11 1 -0.000001549 0.000001789 0.000001301 12 6 -0.000001205 -0.000002026 -0.000000165 13 1 -0.000001221 0.000000628 -0.000000490 14 1 -0.000000338 -0.000000850 0.000001872 15 1 0.000005890 -0.000002293 -0.000001659 16 8 -0.000012125 0.000001017 -0.000013517 17 8 0.000008652 -0.000023216 0.000010214 18 1 0.000011175 0.000010596 -0.000004026 19 8 0.000007192 0.000027544 0.000026364 20 8 0.000006343 0.000028092 -0.000032179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048001 RMS 0.000011282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057092 RMS 0.000010075 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 --- 0.00186 0.00256 0.00330 0.00373 0.00736 Eigenvalues --- 0.00825 0.00927 0.03459 0.03614 0.03848 Eigenvalues --- 0.04113 0.04441 0.04569 0.04581 0.04603 Eigenvalues --- 0.05428 0.05668 0.06499 0.07085 0.07362 Eigenvalues --- 0.10695 0.12351 0.12403 0.12766 0.14278 Eigenvalues --- 0.14417 0.16182 0.16653 0.18156 0.18994 Eigenvalues --- 0.19541 0.20249 0.21810 0.25964 0.27157 Eigenvalues --- 0.28896 0.29980 0.31197 0.32375 0.32836 Eigenvalues --- 0.33520 0.33827 0.33944 0.34037 0.34287 Eigenvalues --- 0.34534 0.34947 0.34970 0.35098 0.35252 Eigenvalues --- 0.36242 0.43552 0.52419 0.53659 Angle between quadratic step and forces= 74.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034170 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05774 0.00000 0.00000 -0.00001 -0.00001 2.05774 R2 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R3 2.05539 -0.00001 0.00000 -0.00002 -0.00002 2.05537 R4 2.86745 0.00000 0.00000 0.00000 0.00000 2.86746 R5 2.06603 0.00001 0.00000 0.00001 0.00001 2.06604 R6 2.87713 -0.00001 0.00000 0.00001 0.00001 2.87714 R7 2.69225 0.00001 0.00000 0.00001 0.00001 2.69226 R8 2.06315 0.00001 0.00000 0.00002 0.00002 2.06317 R9 2.87045 -0.00001 0.00000 0.00002 0.00002 2.87047 R10 2.76395 -0.00006 0.00000 -0.00024 -0.00024 2.76371 R11 2.05979 0.00000 0.00000 -0.00001 -0.00001 2.05978 R12 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R13 2.87872 0.00000 0.00000 0.00000 0.00000 2.87872 R14 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R15 2.06176 0.00000 0.00000 -0.00001 -0.00001 2.06175 R16 2.05792 -0.00001 0.00000 -0.00002 -0.00002 2.05790 R17 2.68636 0.00002 0.00000 0.00008 0.00008 2.68643 R18 1.81968 -0.00001 0.00000 -0.00003 -0.00003 1.81965 R19 2.45584 -0.00004 0.00000 -0.00006 -0.00006 2.45578 A1 1.90298 0.00000 0.00000 -0.00001 -0.00001 1.90297 A2 1.88762 0.00000 0.00000 -0.00002 -0.00002 1.88759 A3 1.93907 0.00000 0.00000 0.00002 0.00002 1.93909 A4 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A5 1.93607 0.00000 0.00000 -0.00004 -0.00004 1.93603 A6 1.90256 0.00000 0.00000 0.00004 0.00004 1.90260 A7 1.92885 0.00000 0.00000 0.00003 0.00003 1.92888 A8 1.98665 -0.00002 0.00000 -0.00007 -0.00007 1.98658 A9 1.93852 0.00001 0.00000 0.00003 0.00003 1.93855 A10 1.88802 0.00000 0.00000 -0.00002 -0.00002 1.88800 A11 1.90041 0.00000 0.00000 0.00004 0.00004 1.90045 A12 1.81657 0.00000 0.00000 -0.00001 -0.00001 1.81656 A13 1.90898 0.00001 0.00000 0.00002 0.00002 1.90900 A14 2.00152 -0.00001 0.00000 -0.00010 -0.00010 2.00142 A15 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A16 1.93150 0.00000 0.00000 -0.00004 -0.00004 1.93146 A17 1.77738 0.00000 0.00000 0.00007 0.00007 1.77746 A18 1.92771 0.00001 0.00000 0.00007 0.00007 1.92778 A19 1.87587 0.00000 0.00000 -0.00005 -0.00005 1.87582 A20 1.89981 0.00000 0.00000 0.00005 0.00005 1.89986 A21 1.97511 0.00000 0.00000 -0.00002 -0.00002 1.97510 A22 1.86984 0.00000 0.00000 0.00000 0.00000 1.86984 A23 1.91136 0.00001 0.00000 0.00002 0.00002 1.91138 A24 1.92824 0.00000 0.00000 -0.00001 -0.00001 1.92823 A25 1.94525 0.00000 0.00000 0.00002 0.00002 1.94526 A26 1.93875 0.00000 0.00000 0.00001 0.00001 1.93876 A27 1.92552 0.00000 0.00000 -0.00002 -0.00002 1.92549 A28 1.88454 0.00000 0.00000 0.00000 0.00000 1.88454 A29 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A30 1.88334 0.00000 0.00000 0.00000 0.00000 1.88334 A31 1.88749 0.00002 0.00000 0.00000 0.00000 1.88749 A32 1.76538 0.00002 0.00000 0.00001 0.00001 1.76539 A33 1.96200 -0.00003 0.00000 -0.00006 -0.00006 1.96194 D1 -0.89265 0.00000 0.00000 -0.00009 -0.00009 -0.89274 D2 1.23595 0.00000 0.00000 -0.00014 -0.00014 1.23581 D3 -3.00388 -0.00001 0.00000 -0.00019 -0.00019 -3.00407 D4 -3.01241 0.00000 0.00000 -0.00007 -0.00007 -3.01248 D5 -0.88381 0.00000 0.00000 -0.00012 -0.00012 -0.88393 D6 1.15954 0.00000 0.00000 -0.00016 -0.00016 1.15938 D7 1.18580 0.00000 0.00000 -0.00008 -0.00008 1.18572 D8 -2.96878 0.00000 0.00000 -0.00013 -0.00013 -2.96891 D9 -0.92543 0.00000 0.00000 -0.00017 -0.00017 -0.92560 D10 1.29721 0.00000 0.00000 0.00006 0.00006 1.29727 D11 -0.88416 0.00000 0.00000 0.00017 0.00017 -0.88399 D12 -3.05599 0.00000 0.00000 0.00015 0.00015 -3.05584 D13 -2.83496 0.00000 0.00000 0.00004 0.00004 -2.83492 D14 1.26686 0.00000 0.00000 0.00015 0.00015 1.26701 D15 -0.90498 0.00000 0.00000 0.00013 0.00013 -0.90484 D16 -0.81569 0.00000 0.00000 0.00007 0.00007 -0.81562 D17 -2.99706 0.00000 0.00000 0.00018 0.00018 -2.99688 D18 1.11429 0.00000 0.00000 0.00016 0.00016 1.11446 D19 1.23590 0.00001 0.00000 0.00021 0.00021 1.23611 D20 -0.89199 0.00000 0.00000 0.00012 0.00012 -0.89187 D21 -2.90252 0.00000 0.00000 0.00013 0.00013 -2.90239 D22 1.07261 0.00000 0.00000 0.00030 0.00030 1.07291 D23 -0.94699 0.00000 0.00000 0.00030 0.00030 -0.94670 D24 -3.09803 0.00000 0.00000 0.00028 0.00028 -3.09775 D25 -1.09689 0.00000 0.00000 0.00038 0.00038 -1.09650 D26 -3.11649 0.00000 0.00000 0.00038 0.00038 -3.11611 D27 1.01567 0.00000 0.00000 0.00036 0.00036 1.01603 D28 -3.05168 0.00000 0.00000 0.00028 0.00028 -3.05140 D29 1.21191 0.00000 0.00000 0.00027 0.00027 1.21218 D30 -0.93913 0.00000 0.00000 0.00026 0.00026 -0.93887 D31 1.13905 -0.00001 0.00000 0.00000 0.00000 1.13905 D32 -3.12772 0.00000 0.00000 0.00006 0.00006 -3.12766 D33 -1.07554 0.00001 0.00000 0.00009 0.00009 -1.07545 D34 1.10266 0.00000 0.00000 0.00016 0.00016 1.10282 D35 -0.99971 0.00000 0.00000 0.00014 0.00014 -0.99956 D36 -3.08741 0.00000 0.00000 0.00015 0.00015 -3.08726 D37 -3.08816 0.00000 0.00000 0.00009 0.00009 -3.08807 D38 1.09266 0.00000 0.00000 0.00008 0.00008 1.09274 D39 -0.99505 0.00000 0.00000 0.00009 0.00009 -0.99496 D40 -1.03260 0.00000 0.00000 0.00010 0.00010 -1.03250 D41 -3.13497 0.00000 0.00000 0.00009 0.00009 -3.13488 D42 1.06051 0.00000 0.00000 0.00010 0.00010 1.06061 D43 1.85188 0.00001 0.00000 0.00128 0.00128 1.85316 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:32:45 2017.