Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224535/Gau-22501.inp" -scrdir="/scratch/7224535/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 22506. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r002.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.69399 -2.58381 0.05614 6 -2.19187 -1.6395 -0.18831 1 -2.46338 -1.65733 -1.25012 1 -3.10993 -1.56713 0.40302 6 -1.2576 -0.46799 0.11758 1 -1.01815 -0.44794 1.18766 6 0.02495 -0.5319 -0.72471 1 -0.24714 -0.35973 -1.77422 1 0.43906 -1.54571 -0.65901 6 1.13798 0.45 -0.35585 1 0.75864 1.47139 -0.29739 6 2.35336 0.36619 -1.27004 1 2.06504 0.64258 -2.2905 1 2.76236 -0.64899 -1.28459 1 3.13612 1.05574 -0.93693 8 -2.05423 0.69655 -0.18367 8 -1.42385 1.86717 0.41841 1 -2.1011 2.1101 1.07546 8 1.56291 0.22929 1.05019 8 2.04913 -0.98426 1.25236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5293 estimate D2E/DX2 ! ! R5 R(5,6) 1.0967 estimate D2E/DX2 ! ! R6 R(5,7) 1.5357 estimate D2E/DX2 ! ! R7 R(5,16) 1.4428 estimate D2E/DX2 ! ! R8 R(7,8) 1.0978 estimate D2E/DX2 ! ! R9 R(7,9) 1.0971 estimate D2E/DX2 ! ! R10 R(7,10) 1.5294 estimate D2E/DX2 ! ! R11 R(10,11) 1.0911 estimate D2E/DX2 ! ! R12 R(10,12) 1.5231 estimate D2E/DX2 ! ! R13 R(10,19) 1.4853 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0946 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4595 estimate D2E/DX2 ! ! R18 R(17,18) 0.9744 estimate D2E/DX2 ! ! R19 R(19,20) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3492 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5289 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7633 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4632 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.949 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7157 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0322 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.6299 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.8412 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.705 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.0305 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.3459 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.1088 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.7135 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.6659 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.2019 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.0753 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7061 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.1554 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.6178 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.9448 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.1661 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.8265 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.3725 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5783 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.9264 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6804 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6546 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.2116 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7214 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.8307 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2498 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.7136 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.8518 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.4746 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.265 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.4294 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.2442 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.0163 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.9429 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.7307 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.4703 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 67.5736 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -48.4853 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -170.4535 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -169.4827 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 74.4584 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -47.5098 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -48.6101 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -164.669 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 73.3629 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 164.0325 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 47.211 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -75.1878 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -51.3388 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -177.6215 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 59.4354 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 70.6516 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -55.6311 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -178.5741 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -173.8326 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 59.8847 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -63.0584 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 63.2616 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.703 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.4764 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -63.0155 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 177.02 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.2465 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -173.4817 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 66.5537 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -54.2197 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 61.306 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 178.7112 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -64.1002 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -114.5383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.693985 -2.583807 0.056140 2 6 0 -2.191871 -1.639497 -0.188309 3 1 0 -2.463379 -1.657326 -1.250122 4 1 0 -3.109933 -1.567126 0.403023 5 6 0 -1.257603 -0.467994 0.117583 6 1 0 -1.018149 -0.447938 1.187657 7 6 0 0.024949 -0.531897 -0.724710 8 1 0 -0.247143 -0.359725 -1.774221 9 1 0 0.439058 -1.545706 -0.659005 10 6 0 1.137978 0.449996 -0.355845 11 1 0 0.758641 1.471390 -0.297387 12 6 0 2.353363 0.366193 -1.270042 13 1 0 2.065038 0.642583 -2.290497 14 1 0 2.762360 -0.648993 -1.284591 15 1 0 3.136121 1.055739 -0.936928 16 8 0 -2.054235 0.696553 -0.183667 17 8 0 -1.423852 1.867165 0.418411 18 1 0 -2.101099 2.110100 1.075455 19 8 0 1.562908 0.229293 1.050193 20 8 0 2.049125 -0.984261 1.252363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095156 0.000000 3 H 1.776698 1.096121 0.000000 4 H 1.777323 1.094417 1.777373 0.000000 5 C 2.161219 1.529329 2.176930 2.172716 0.000000 6 H 2.509785 2.165807 3.081246 2.498758 1.096722 7 C 2.788332 2.535507 2.781083 3.488691 1.535735 8 H 3.223370 2.816895 2.621097 3.793913 2.147481 9 H 2.477692 2.674348 2.964122 3.704551 2.154811 10 C 4.170576 3.934710 4.267354 4.763340 2.608764 11 H 4.752366 4.288944 4.591076 4.968805 2.828189 12 C 5.180954 5.084495 5.224560 6.031954 3.957328 13 H 5.481473 5.267671 5.184450 6.238444 4.251138 14 H 5.039849 5.169849 5.322243 6.178579 4.261333 15 H 6.128817 6.017660 6.230025 6.905656 4.768497 16 O 3.308784 2.340106 2.616385 2.565725 1.442756 17 O 4.473853 3.640692 4.035673 3.825893 2.360319 18 H 4.820530 3.957880 4.442190 3.871938 2.876730 19 O 4.416902 4.373171 5.006173 5.047910 3.051435 20 O 4.242684 4.526689 5.203666 5.260892 3.533937 6 7 8 9 10 6 H 0.000000 7 C 2.179966 0.000000 8 H 3.061855 1.097794 0.000000 9 H 2.595902 1.097093 1.766672 0.000000 10 C 2.799566 1.529382 2.141495 2.136170 0.000000 11 H 3.007683 2.175791 2.558441 3.055449 1.091128 12 C 4.250904 2.554499 2.746595 2.773678 1.523135 13 H 4.774184 2.827199 2.572420 3.177135 2.153929 14 H 4.521580 2.796533 3.062764 2.567720 2.170014 15 H 4.902333 3.499288 3.761791 3.757513 2.167293 16 O 2.064912 2.474838 2.628910 3.386766 3.206347 17 O 2.473062 3.026755 3.339359 4.034718 3.028335 18 H 2.780095 3.839378 4.202123 4.777621 3.911034 19 O 2.671964 2.468807 3.405957 2.708324 1.485334 20 O 3.114482 2.865439 3.850078 2.561418 2.339576 11 12 13 14 15 11 H 0.000000 12 C 2.170405 0.000000 13 H 2.523110 1.095834 0.000000 14 H 3.079852 1.094574 1.779403 0.000000 15 H 2.496836 1.095056 1.774842 1.779516 0.000000 16 O 2.919859 4.551513 4.627100 5.120753 5.257016 17 O 2.330725 4.401266 4.583682 5.172585 4.825838 18 H 3.235855 5.327739 5.553372 6.069238 5.708751 19 O 2.001405 2.455005 3.403403 2.767903 2.665832 20 O 3.177624 2.877293 3.898555 2.656547 3.183733 16 17 18 19 20 16 O 0.000000 17 O 1.459525 0.000000 18 H 1.893594 0.974365 0.000000 19 O 3.850255 3.464464 4.118619 0.000000 20 O 4.660996 4.570304 5.179838 1.322873 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.693985 -2.583807 -0.056140 2 6 0 2.191871 -1.639497 0.188309 3 1 0 2.463379 -1.657326 1.250122 4 1 0 3.109933 -1.567126 -0.403023 5 6 0 1.257603 -0.467994 -0.117583 6 1 0 1.018149 -0.447938 -1.187657 7 6 0 -0.024949 -0.531897 0.724710 8 1 0 0.247143 -0.359725 1.774221 9 1 0 -0.439058 -1.545706 0.659005 10 6 0 -1.137978 0.449996 0.355845 11 1 0 -0.758641 1.471390 0.297387 12 6 0 -2.353363 0.366193 1.270042 13 1 0 -2.065038 0.642583 2.290497 14 1 0 -2.762360 -0.648993 1.284591 15 1 0 -3.136121 1.055739 0.936928 16 8 0 2.054235 0.696553 0.183667 17 8 0 1.423852 1.867165 -0.418411 18 1 0 2.101099 2.110100 -1.075455 19 8 0 -1.562908 0.229293 -1.050193 20 8 0 -2.049125 -0.984261 -1.252363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1618295 1.0072565 0.9060273 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 497.5323962655 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 497.5206293675 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-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) = -497.863272173 A.U. after 20 cycles NFock= 20 Conv=0.31D-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 -- -19.36572 -19.31959 -19.31873 -19.31754 -10.35552 Alpha occ. eigenvalues -- -10.35373 -10.29895 -10.29041 -10.28938 -1.28567 Alpha occ. eigenvalues -- -1.22437 -1.02669 -0.98172 -0.88773 -0.85145 Alpha occ. eigenvalues -- -0.79969 -0.70696 -0.68515 -0.62752 -0.61557 Alpha occ. eigenvalues -- -0.59875 -0.58138 -0.57262 -0.54103 -0.51815 Alpha occ. eigenvalues -- -0.50168 -0.49607 -0.48771 -0.48330 -0.47777 Alpha occ. eigenvalues -- -0.45536 -0.43791 -0.42849 -0.39590 -0.36777 Alpha occ. eigenvalues -- -0.36379 -0.35748 Alpha virt. eigenvalues -- 0.02987 0.03341 0.03465 0.04495 0.05162 Alpha virt. eigenvalues -- 0.05488 0.05774 0.06683 0.07502 0.07834 Alpha virt. eigenvalues -- 0.08380 0.08543 0.09885 0.10507 0.10996 Alpha virt. eigenvalues -- 0.11195 0.12169 0.12580 0.12991 0.13494 Alpha virt. eigenvalues -- 0.13719 0.14181 0.14297 0.14640 0.15595 Alpha virt. eigenvalues -- 0.15777 0.16074 0.16808 0.17303 0.17519 Alpha virt. eigenvalues -- 0.18464 0.18643 0.19853 0.20093 0.20490 Alpha virt. eigenvalues -- 0.21060 0.21348 0.21971 0.22390 0.22847 Alpha virt. eigenvalues -- 0.23160 0.24070 0.24485 0.24923 0.25356 Alpha virt. eigenvalues -- 0.26246 0.27042 0.27119 0.27630 0.28194 Alpha virt. eigenvalues -- 0.28646 0.29436 0.29533 0.29781 0.30140 Alpha virt. eigenvalues -- 0.30867 0.31122 0.31836 0.32585 0.32981 Alpha virt. eigenvalues -- 0.33699 0.34045 0.34526 0.35407 0.35534 Alpha virt. eigenvalues -- 0.35840 0.36684 0.36996 0.37302 0.38026 Alpha virt. eigenvalues -- 0.38471 0.38832 0.39139 0.39653 0.40045 Alpha virt. eigenvalues -- 0.40343 0.40946 0.41437 0.41770 0.41963 Alpha virt. eigenvalues -- 0.42718 0.42810 0.43443 0.44082 0.44364 Alpha virt. eigenvalues -- 0.44516 0.45012 0.45779 0.45806 0.46674 Alpha virt. eigenvalues -- 0.47342 0.47485 0.47848 0.48637 0.49538 Alpha virt. eigenvalues -- 0.50230 0.50631 0.51438 0.52032 0.52370 Alpha virt. eigenvalues -- 0.52962 0.53325 0.54079 0.54960 0.55032 Alpha virt. eigenvalues -- 0.55851 0.56252 0.57478 0.57500 0.57823 Alpha virt. eigenvalues -- 0.58833 0.59241 0.60035 0.60981 0.61885 Alpha virt. eigenvalues -- 0.62630 0.63060 0.63478 0.64106 0.65412 Alpha virt. eigenvalues -- 0.66154 0.67127 0.68328 0.69339 0.69750 Alpha virt. eigenvalues -- 0.69948 0.71126 0.71555 0.72974 0.73776 Alpha virt. eigenvalues -- 0.74042 0.74257 0.74825 0.75082 0.75783 Alpha virt. eigenvalues -- 0.76736 0.77823 0.78561 0.79089 0.79618 Alpha virt. eigenvalues -- 0.80055 0.80834 0.81251 0.81709 0.82515 Alpha virt. eigenvalues -- 0.83212 0.83815 0.84239 0.84913 0.85151 Alpha virt. eigenvalues -- 0.86308 0.86978 0.87685 0.88335 0.88668 Alpha virt. eigenvalues -- 0.89455 0.89626 0.90686 0.91376 0.92295 Alpha virt. eigenvalues -- 0.92338 0.93454 0.93931 0.94583 0.94790 Alpha virt. eigenvalues -- 0.94991 0.96072 0.96286 0.96662 0.97483 Alpha virt. eigenvalues -- 0.98170 0.99417 0.99623 1.00213 1.00825 Alpha virt. eigenvalues -- 1.01893 1.02365 1.03085 1.03327 1.04859 Alpha virt. eigenvalues -- 1.05352 1.05456 1.05979 1.06845 1.07450 Alpha virt. eigenvalues -- 1.08001 1.08754 1.09449 1.09740 1.10998 Alpha virt. eigenvalues -- 1.11719 1.11962 1.13019 1.13506 1.14061 Alpha virt. eigenvalues -- 1.14777 1.15336 1.16123 1.16585 1.16982 Alpha virt. eigenvalues -- 1.18301 1.18880 1.19301 1.20810 1.21749 Alpha virt. eigenvalues -- 1.22278 1.22634 1.24094 1.24376 1.25251 Alpha virt. eigenvalues -- 1.25570 1.27146 1.27999 1.28725 1.29539 Alpha virt. eigenvalues -- 1.29616 1.30673 1.31496 1.32712 1.33164 Alpha virt. eigenvalues -- 1.34843 1.35173 1.36214 1.36761 1.37192 Alpha virt. eigenvalues -- 1.38092 1.38879 1.39902 1.40482 1.40964 Alpha virt. eigenvalues -- 1.42309 1.43190 1.44866 1.45128 1.46044 Alpha virt. eigenvalues -- 1.47170 1.47454 1.48290 1.48939 1.49558 Alpha virt. eigenvalues -- 1.50727 1.50820 1.51935 1.53235 1.53871 Alpha virt. eigenvalues -- 1.54286 1.55221 1.56039 1.56290 1.57333 Alpha virt. eigenvalues -- 1.57907 1.58516 1.59154 1.59821 1.60347 Alpha virt. eigenvalues -- 1.61024 1.61686 1.62233 1.63724 1.63940 Alpha virt. eigenvalues -- 1.64959 1.65840 1.66731 1.67437 1.68319 Alpha virt. eigenvalues -- 1.69195 1.70427 1.70662 1.70849 1.72554 Alpha virt. eigenvalues -- 1.73458 1.73778 1.73969 1.75331 1.76157 Alpha virt. eigenvalues -- 1.76622 1.77178 1.77912 1.79486 1.80004 Alpha virt. eigenvalues -- 1.81449 1.81971 1.83335 1.83968 1.84708 Alpha virt. eigenvalues -- 1.85891 1.86526 1.87542 1.88064 1.89183 Alpha virt. eigenvalues -- 1.89898 1.90538 1.91537 1.92645 1.93421 Alpha virt. eigenvalues -- 1.94722 1.95720 1.96441 1.97746 1.99019 Alpha virt. eigenvalues -- 1.99827 2.00422 2.02160 2.03336 2.04033 Alpha virt. eigenvalues -- 2.05340 2.06726 2.07566 2.08892 2.09579 Alpha virt. eigenvalues -- 2.10147 2.11754 2.12067 2.12344 2.14165 Alpha virt. eigenvalues -- 2.14783 2.15761 2.16548 2.18811 2.19156 Alpha virt. eigenvalues -- 2.19456 2.20005 2.21607 2.23186 2.23483 Alpha virt. eigenvalues -- 2.25328 2.27032 2.27710 2.29347 2.29620 Alpha virt. eigenvalues -- 2.31238 2.31971 2.32593 2.33241 2.35721 Alpha virt. eigenvalues -- 2.36497 2.37951 2.38921 2.40596 2.42011 Alpha virt. eigenvalues -- 2.43624 2.44711 2.45958 2.47139 2.48798 Alpha virt. eigenvalues -- 2.49911 2.50386 2.52686 2.53399 2.54754 Alpha virt. eigenvalues -- 2.58115 2.59422 2.60961 2.61294 2.62594 Alpha virt. eigenvalues -- 2.63614 2.66833 2.67388 2.69731 2.71713 Alpha virt. eigenvalues -- 2.73063 2.73757 2.74652 2.76992 2.78074 Alpha virt. eigenvalues -- 2.79005 2.81936 2.84099 2.86677 2.88943 Alpha virt. eigenvalues -- 2.91644 2.92594 2.93118 2.94698 2.97487 Alpha virt. eigenvalues -- 2.99591 3.00106 3.03273 3.05329 3.07194 Alpha virt. eigenvalues -- 3.09192 3.13565 3.17081 3.17405 3.18432 Alpha virt. eigenvalues -- 3.19438 3.20697 3.25785 3.26655 3.27921 Alpha virt. eigenvalues -- 3.29146 3.30377 3.32126 3.33413 3.35193 Alpha virt. eigenvalues -- 3.36004 3.38038 3.39288 3.41541 3.42153 Alpha virt. eigenvalues -- 3.43844 3.44541 3.45027 3.46671 3.46874 Alpha virt. eigenvalues -- 3.48453 3.49872 3.51233 3.52394 3.53970 Alpha virt. eigenvalues -- 3.54803 3.55134 3.56932 3.59468 3.60530 Alpha virt. eigenvalues -- 3.60794 3.61281 3.64008 3.64748 3.65744 Alpha virt. eigenvalues -- 3.67094 3.68394 3.70023 3.71055 3.72043 Alpha virt. eigenvalues -- 3.72808 3.73448 3.75130 3.76718 3.78418 Alpha virt. eigenvalues -- 3.79892 3.81971 3.84039 3.84468 3.84991 Alpha virt. eigenvalues -- 3.86432 3.88169 3.89783 3.91975 3.92563 Alpha virt. eigenvalues -- 3.94768 3.95553 3.97463 3.98497 3.99317 Alpha virt. eigenvalues -- 4.00205 4.02748 4.02931 4.04214 4.04676 Alpha virt. eigenvalues -- 4.05380 4.07283 4.07806 4.08229 4.11247 Alpha virt. eigenvalues -- 4.12264 4.13567 4.14550 4.15975 4.17417 Alpha virt. eigenvalues -- 4.17587 4.18715 4.19905 4.22855 4.23362 Alpha virt. eigenvalues -- 4.27662 4.29105 4.30107 4.31726 4.32755 Alpha virt. eigenvalues -- 4.35455 4.37182 4.37332 4.38262 4.39914 Alpha virt. eigenvalues -- 4.42819 4.44892 4.45491 4.46682 4.48494 Alpha virt. eigenvalues -- 4.50076 4.52088 4.53177 4.54282 4.56504 Alpha virt. eigenvalues -- 4.57002 4.57486 4.59280 4.60820 4.61584 Alpha virt. eigenvalues -- 4.62362 4.63138 4.64832 4.67221 4.68745 Alpha virt. eigenvalues -- 4.69797 4.73499 4.76334 4.76994 4.78803 Alpha virt. eigenvalues -- 4.79724 4.80726 4.82810 4.84085 4.86715 Alpha virt. eigenvalues -- 4.88066 4.89453 4.92909 4.94810 4.96896 Alpha virt. eigenvalues -- 4.98634 5.00322 5.01146 5.02156 5.03783 Alpha virt. eigenvalues -- 5.04244 5.05605 5.07634 5.08639 5.10823 Alpha virt. eigenvalues -- 5.13012 5.14084 5.15291 5.17513 5.17611 Alpha virt. eigenvalues -- 5.19741 5.20502 5.20879 5.23826 5.24303 Alpha virt. eigenvalues -- 5.26780 5.28811 5.29365 5.31340 5.32917 Alpha virt. eigenvalues -- 5.34060 5.39774 5.42607 5.43499 5.44531 Alpha virt. eigenvalues -- 5.48276 5.50089 5.52012 5.54086 5.55594 Alpha virt. eigenvalues -- 5.57611 5.60699 5.63536 5.65663 5.66517 Alpha virt. eigenvalues -- 5.74517 5.79996 5.82070 5.83377 5.84099 Alpha virt. eigenvalues -- 5.85701 5.89371 5.90432 5.92344 5.94646 Alpha virt. eigenvalues -- 5.99311 5.99892 6.01819 6.05079 6.08356 Alpha virt. eigenvalues -- 6.15910 6.19345 6.25716 6.26980 6.28201 Alpha virt. eigenvalues -- 6.29624 6.34509 6.36906 6.38555 6.42262 Alpha virt. eigenvalues -- 6.44717 6.49528 6.50574 6.52325 6.53797 Alpha virt. eigenvalues -- 6.54494 6.57058 6.59318 6.61357 6.64859 Alpha virt. eigenvalues -- 6.66426 6.67351 6.70097 6.71120 6.75573 Alpha virt. eigenvalues -- 6.80220 6.81810 6.82289 6.85565 6.87517 Alpha virt. eigenvalues -- 6.89010 6.93517 6.95937 6.96749 6.99143 Alpha virt. eigenvalues -- 7.02492 7.06883 7.08032 7.11808 7.14622 Alpha virt. eigenvalues -- 7.14854 7.20514 7.21311 7.26872 7.30548 Alpha virt. eigenvalues -- 7.35648 7.45310 7.46097 7.56370 7.67208 Alpha virt. eigenvalues -- 7.76458 7.79550 7.92458 8.15889 8.26629 Alpha virt. eigenvalues -- 8.34483 13.23091 14.65746 15.16996 15.45271 Alpha virt. eigenvalues -- 17.14437 17.43338 17.55440 17.89461 19.01847 Beta occ. eigenvalues -- -19.35679 -19.31873 -19.31754 -19.30276 -10.35586 Beta occ. eigenvalues -- -10.35374 -10.29875 -10.29041 -10.28917 -1.25680 Beta occ. eigenvalues -- -1.22435 -1.02658 -0.95475 -0.87807 -0.84508 Beta occ. eigenvalues -- -0.79890 -0.70393 -0.67886 -0.62710 -0.61234 Beta occ. eigenvalues -- -0.58537 -0.56855 -0.54492 -0.52910 -0.51674 Beta occ. eigenvalues -- -0.49621 -0.48945 -0.48549 -0.48192 -0.46042 Beta occ. eigenvalues -- -0.44456 -0.43718 -0.42115 -0.39560 -0.36098 Beta occ. eigenvalues -- -0.34516 Beta virt. eigenvalues -- -0.03104 0.02993 0.03356 0.03471 0.04532 Beta virt. eigenvalues -- 0.05170 0.05494 0.05828 0.06675 0.07515 Beta virt. eigenvalues -- 0.07836 0.08386 0.08579 0.09959 0.10541 Beta virt. eigenvalues -- 0.11024 0.11243 0.12231 0.12598 0.13040 Beta virt. eigenvalues -- 0.13527 0.13752 0.14214 0.14356 0.14667 Beta virt. eigenvalues -- 0.15613 0.15997 0.16218 0.16848 0.17362 Beta virt. eigenvalues -- 0.17717 0.18585 0.18733 0.19885 0.20182 Beta virt. eigenvalues -- 0.20488 0.21081 0.21395 0.22107 0.22431 Beta virt. eigenvalues -- 0.23008 0.23354 0.24460 0.24754 0.24971 Beta virt. eigenvalues -- 0.25383 0.26475 0.27127 0.27228 0.27647 Beta virt. eigenvalues -- 0.28304 0.28773 0.29528 0.29775 0.29812 Beta virt. eigenvalues -- 0.30184 0.30935 0.31134 0.31860 0.32728 Beta virt. eigenvalues -- 0.33037 0.33700 0.34055 0.34569 0.35422 Beta virt. eigenvalues -- 0.35551 0.35872 0.36688 0.37026 0.37338 Beta virt. eigenvalues -- 0.38030 0.38481 0.38882 0.39173 0.39660 Beta virt. eigenvalues -- 0.40076 0.40398 0.40984 0.41445 0.41833 Beta virt. eigenvalues -- 0.42034 0.42768 0.42853 0.43460 0.44088 Beta virt. eigenvalues -- 0.44404 0.44518 0.45020 0.45794 0.45839 Beta virt. eigenvalues -- 0.46764 0.47367 0.47513 0.47876 0.48663 Beta virt. eigenvalues -- 0.49555 0.50253 0.50658 0.51449 0.52057 Beta virt. eigenvalues -- 0.52383 0.52989 0.53356 0.54102 0.54974 Beta virt. eigenvalues -- 0.55085 0.55884 0.56292 0.57497 0.57537 Beta virt. eigenvalues -- 0.57856 0.58830 0.59286 0.60036 0.61095 Beta virt. eigenvalues -- 0.61915 0.62661 0.63079 0.63500 0.64217 Beta virt. eigenvalues -- 0.65437 0.66208 0.67205 0.68383 0.69422 Beta virt. eigenvalues -- 0.69824 0.70053 0.71321 0.71589 0.73000 Beta virt. eigenvalues -- 0.73817 0.74121 0.74344 0.74880 0.75148 Beta virt. eigenvalues -- 0.75823 0.76913 0.77888 0.78781 0.79139 Beta virt. eigenvalues -- 0.79657 0.80095 0.81021 0.81269 0.81840 Beta virt. eigenvalues -- 0.82578 0.83260 0.83887 0.84324 0.84975 Beta virt. eigenvalues -- 0.85276 0.86366 0.87012 0.87822 0.88495 Beta virt. eigenvalues -- 0.88748 0.89646 0.89700 0.90728 0.91415 Beta virt. eigenvalues -- 0.92322 0.92377 0.93571 0.94065 0.94617 Beta virt. eigenvalues -- 0.94832 0.95067 0.96196 0.96404 0.96695 Beta virt. eigenvalues -- 0.97502 0.98236 0.99593 0.99683 1.00301 Beta virt. eigenvalues -- 1.00950 1.01974 1.02397 1.03125 1.03371 Beta virt. eigenvalues -- 1.04972 1.05412 1.05508 1.06100 1.06894 Beta virt. eigenvalues -- 1.07517 1.08037 1.08781 1.09474 1.09750 Beta virt. eigenvalues -- 1.11067 1.11766 1.11998 1.13049 1.13555 Beta virt. eigenvalues -- 1.14108 1.14854 1.15360 1.16165 1.16689 Beta virt. eigenvalues -- 1.17024 1.18311 1.18938 1.19325 1.20840 Beta virt. eigenvalues -- 1.21791 1.22325 1.22665 1.24091 1.24419 Beta virt. eigenvalues -- 1.25284 1.25632 1.27240 1.28024 1.28741 Beta virt. eigenvalues -- 1.29682 1.29790 1.30725 1.31550 1.32778 Beta virt. eigenvalues -- 1.33209 1.34904 1.35222 1.36239 1.36837 Beta virt. eigenvalues -- 1.37262 1.38168 1.39003 1.40122 1.40529 Beta virt. eigenvalues -- 1.41002 1.42391 1.43273 1.45047 1.45149 Beta virt. eigenvalues -- 1.46131 1.47266 1.47546 1.48460 1.49067 Beta virt. eigenvalues -- 1.49659 1.50807 1.50928 1.52042 1.53284 Beta virt. eigenvalues -- 1.53874 1.54321 1.55301 1.56135 1.56334 Beta virt. eigenvalues -- 1.57362 1.57946 1.58563 1.59183 1.59856 Beta virt. eigenvalues -- 1.60442 1.61064 1.61705 1.62269 1.63767 Beta virt. eigenvalues -- 1.64003 1.65083 1.65922 1.66749 1.67524 Beta virt. eigenvalues -- 1.68427 1.69317 1.70505 1.70717 1.70942 Beta virt. eigenvalues -- 1.72763 1.73542 1.73897 1.74032 1.75380 Beta virt. eigenvalues -- 1.76178 1.76680 1.77238 1.78079 1.79597 Beta virt. eigenvalues -- 1.80053 1.81511 1.82021 1.83458 1.84060 Beta virt. eigenvalues -- 1.84782 1.86015 1.86672 1.87613 1.88144 Beta virt. eigenvalues -- 1.89267 1.89995 1.90700 1.91728 1.92721 Beta virt. eigenvalues -- 1.93629 1.94810 1.95870 1.96684 1.97834 Beta virt. eigenvalues -- 1.99104 2.00049 2.00725 2.02237 2.03474 Beta virt. eigenvalues -- 2.04127 2.05421 2.06809 2.07871 2.09008 Beta virt. eigenvalues -- 2.09708 2.10417 2.11886 2.12307 2.12635 Beta virt. eigenvalues -- 2.14762 2.15113 2.16018 2.17340 2.19147 Beta virt. eigenvalues -- 2.19312 2.19698 2.20613 2.21738 2.23332 Beta virt. eigenvalues -- 2.23943 2.25816 2.27309 2.27986 2.29530 Beta virt. eigenvalues -- 2.30054 2.31938 2.32431 2.33017 2.33677 Beta virt. eigenvalues -- 2.35936 2.36707 2.38129 2.39234 2.40932 Beta virt. eigenvalues -- 2.42155 2.43863 2.44937 2.46179 2.47394 Beta virt. eigenvalues -- 2.48905 2.50146 2.50542 2.53150 2.53564 Beta virt. eigenvalues -- 2.54967 2.58319 2.59748 2.61172 2.61510 Beta virt. eigenvalues -- 2.62950 2.63905 2.67138 2.67631 2.70136 Beta virt. eigenvalues -- 2.72073 2.73173 2.73999 2.74795 2.77210 Beta virt. eigenvalues -- 2.78210 2.79222 2.82198 2.84295 2.86779 Beta virt. eigenvalues -- 2.88987 2.91727 2.92738 2.93469 2.94999 Beta virt. eigenvalues -- 2.97864 2.99917 3.00348 3.03442 3.05758 Beta virt. eigenvalues -- 3.07381 3.09397 3.13702 3.17404 3.17478 Beta virt. eigenvalues -- 3.18655 3.19471 3.21039 3.25933 3.27254 Beta virt. eigenvalues -- 3.27991 3.29248 3.30939 3.32240 3.33505 Beta virt. eigenvalues -- 3.35347 3.36143 3.38350 3.39492 3.41830 Beta virt. eigenvalues -- 3.42255 3.43948 3.44576 3.45083 3.46898 Beta virt. eigenvalues -- 3.46968 3.48577 3.49921 3.51281 3.52440 Beta virt. eigenvalues -- 3.54067 3.54902 3.55175 3.57020 3.59534 Beta virt. eigenvalues -- 3.60589 3.60839 3.61379 3.64074 3.64883 Beta virt. eigenvalues -- 3.65806 3.67200 3.68475 3.70073 3.71113 Beta virt. eigenvalues -- 3.72151 3.72868 3.73523 3.75156 3.76802 Beta virt. eigenvalues -- 3.78464 3.79931 3.82009 3.84090 3.84504 Beta virt. eigenvalues -- 3.85010 3.86491 3.88226 3.89834 3.92044 Beta virt. eigenvalues -- 3.92592 3.94892 3.95599 3.97476 3.98557 Beta virt. eigenvalues -- 3.99349 4.00249 4.02818 4.02987 4.04329 Beta virt. eigenvalues -- 4.04765 4.05445 4.07332 4.07843 4.08256 Beta virt. eigenvalues -- 4.11330 4.12307 4.13651 4.14603 4.16034 Beta virt. eigenvalues -- 4.17454 4.17703 4.18771 4.20063 4.22928 Beta virt. eigenvalues -- 4.23419 4.27712 4.29274 4.30324 4.31892 Beta virt. eigenvalues -- 4.32998 4.35855 4.37408 4.37708 4.38441 Beta virt. eigenvalues -- 4.40124 4.43150 4.45018 4.45633 4.46914 Beta virt. eigenvalues -- 4.48567 4.50095 4.52435 4.53493 4.54468 Beta virt. eigenvalues -- 4.57019 4.57187 4.57633 4.59640 4.61396 Beta virt. eigenvalues -- 4.61840 4.62538 4.63325 4.65401 4.67862 Beta virt. eigenvalues -- 4.68894 4.70021 4.73964 4.76510 4.77051 Beta virt. eigenvalues -- 4.78933 4.79790 4.81048 4.83589 4.84198 Beta virt. eigenvalues -- 4.86851 4.88285 4.89720 4.93254 4.95046 Beta virt. eigenvalues -- 4.96922 4.98700 5.00353 5.01222 5.02176 Beta virt. eigenvalues -- 5.03820 5.04283 5.05635 5.07681 5.08894 Beta virt. eigenvalues -- 5.10849 5.13049 5.14155 5.15332 5.17650 Beta virt. eigenvalues -- 5.17681 5.19786 5.20539 5.20937 5.23924 Beta virt. eigenvalues -- 5.24337 5.26834 5.28852 5.29425 5.31398 Beta virt. eigenvalues -- 5.33055 5.34118 5.39825 5.42649 5.43519 Beta virt. eigenvalues -- 5.44593 5.48333 5.50139 5.52050 5.54160 Beta virt. eigenvalues -- 5.55620 5.57698 5.60774 5.63638 5.66057 Beta virt. eigenvalues -- 5.66621 5.75026 5.80098 5.82123 5.83444 Beta virt. eigenvalues -- 5.84255 5.85906 5.89503 5.90523 5.92434 Beta virt. eigenvalues -- 5.95274 6.00640 6.01295 6.02535 6.05169 Beta virt. eigenvalues -- 6.08891 6.15988 6.20135 6.26223 6.29860 Beta virt. eigenvalues -- 6.30103 6.31544 6.34815 6.37755 6.40338 Beta virt. eigenvalues -- 6.42681 6.44891 6.50819 6.51328 6.52916 Beta virt. eigenvalues -- 6.54150 6.56112 6.57355 6.60472 6.62721 Beta virt. eigenvalues -- 6.65479 6.67396 6.68265 6.71428 6.72017 Beta virt. eigenvalues -- 6.75731 6.81934 6.85001 6.86485 6.86974 Beta virt. eigenvalues -- 6.87997 6.90429 6.96075 6.96457 6.97826 Beta virt. eigenvalues -- 6.99950 7.03823 7.07061 7.08427 7.14753 Beta virt. eigenvalues -- 7.15897 7.16590 7.21341 7.21612 7.29251 Beta virt. eigenvalues -- 7.31045 7.37101 7.45691 7.49031 7.56405 Beta virt. eigenvalues -- 7.67215 7.77558 7.79571 7.93785 8.15926 Beta virt. eigenvalues -- 8.27604 8.34487 13.25945 14.65767 15.18212 Beta virt. eigenvalues -- 15.45411 17.14431 17.43355 17.55442 17.89476 Beta virt. eigenvalues -- 19.01884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362977 0.381364 -0.008842 -0.007964 0.017788 0.000624 2 C 0.381364 6.210688 0.417472 0.413280 -0.179428 -0.102179 3 H -0.008842 0.417472 0.398937 -0.002871 -0.019676 -0.010474 4 H -0.007964 0.413280 -0.002871 0.381237 -0.038343 -0.026258 5 C 0.017788 -0.179428 -0.019676 -0.038343 5.706258 0.354058 6 H 0.000624 -0.102179 -0.010474 -0.026258 0.354058 0.501105 7 C -0.001090 0.022696 -0.020058 0.005325 -0.070857 -0.029498 8 H 0.002384 -0.037840 -0.028174 -0.007064 -0.142040 0.021805 9 H -0.021895 -0.010638 0.000738 0.005292 0.004095 0.000552 10 C 0.007665 -0.021789 0.000660 -0.000827 0.022979 -0.023064 11 H 0.000366 0.005290 0.001734 -0.000548 0.031793 0.005321 12 C 0.001536 -0.007354 -0.000037 -0.000404 -0.027480 -0.000583 13 H -0.000143 -0.000279 0.000247 0.000050 0.003296 -0.000372 14 H 0.000745 0.000372 -0.000162 -0.000138 0.005731 0.001861 15 H 0.000170 0.000217 -0.000015 -0.000028 -0.002040 -0.000641 16 O -0.009032 0.039089 0.017058 0.024243 -0.175996 -0.081082 17 O -0.001017 -0.008117 -0.002396 0.001491 -0.098669 0.008098 18 H 0.000512 -0.001105 -0.001075 -0.000699 0.013619 0.011099 19 O 0.000211 0.000776 -0.000690 0.000192 0.028685 -0.006903 20 O -0.001685 0.002308 0.000764 -0.000201 0.006632 0.012140 7 8 9 10 11 12 1 H -0.001090 0.002384 -0.021895 0.007665 0.000366 0.001536 2 C 0.022696 -0.037840 -0.010638 -0.021789 0.005290 -0.007354 3 H -0.020058 -0.028174 0.000738 0.000660 0.001734 -0.000037 4 H 0.005325 -0.007064 0.005292 -0.000827 -0.000548 -0.000404 5 C -0.070857 -0.142040 0.004095 0.022979 0.031793 -0.027480 6 H -0.029498 0.021805 0.000552 -0.023064 0.005321 -0.000583 7 C 6.100575 0.273217 0.349754 -0.214603 -0.095934 0.129894 8 H 0.273217 0.687769 -0.089430 -0.040700 -0.008966 -0.021665 9 H 0.349754 -0.089430 0.633536 0.000756 0.000851 -0.102889 10 C -0.214603 -0.040700 0.000756 6.239463 0.298349 -0.479635 11 H -0.095934 -0.008966 0.000851 0.298349 0.476604 -0.120036 12 C 0.129894 -0.021665 -0.102889 -0.479635 -0.120036 6.533126 13 H 0.011988 -0.014823 0.002887 -0.022478 -0.001290 0.410571 14 H -0.035306 -0.000662 -0.031296 -0.050100 -0.002745 0.422043 15 H 0.007306 0.005452 -0.004426 -0.008178 -0.011941 0.402489 16 O 0.091043 0.026209 -0.006096 0.028854 0.002518 -0.000928 17 O 0.050652 -0.002374 0.006621 0.002841 -0.068717 -0.008887 18 H -0.018320 0.002129 -0.001158 0.006718 0.006525 0.000095 19 O 0.052504 0.003217 -0.020814 -0.292391 0.031073 0.082785 20 O -0.059109 0.013532 0.002901 -0.061472 -0.008154 0.017927 13 14 15 16 17 18 1 H -0.000143 0.000745 0.000170 -0.009032 -0.001017 0.000512 2 C -0.000279 0.000372 0.000217 0.039089 -0.008117 -0.001105 3 H 0.000247 -0.000162 -0.000015 0.017058 -0.002396 -0.001075 4 H 0.000050 -0.000138 -0.000028 0.024243 0.001491 -0.000699 5 C 0.003296 0.005731 -0.002040 -0.175996 -0.098669 0.013619 6 H -0.000372 0.001861 -0.000641 -0.081082 0.008098 0.011099 7 C 0.011988 -0.035306 0.007306 0.091043 0.050652 -0.018320 8 H -0.014823 -0.000662 0.005452 0.026209 -0.002374 0.002129 9 H 0.002887 -0.031296 -0.004426 -0.006096 0.006621 -0.001158 10 C -0.022478 -0.050100 -0.008178 0.028854 0.002841 0.006718 11 H -0.001290 -0.002745 -0.011941 0.002518 -0.068717 0.006525 12 C 0.410571 0.422043 0.402489 -0.000928 -0.008887 0.000095 13 H 0.362961 -0.009811 -0.004965 -0.000698 -0.000207 -0.000105 14 H -0.009811 0.411871 -0.015600 -0.000128 -0.001123 0.000034 15 H -0.004965 -0.015600 0.385332 0.000453 0.000415 -0.000033 16 O -0.000698 -0.000128 0.000453 8.691094 -0.147640 0.010861 17 O -0.000207 -0.001123 0.000415 -0.147640 8.388694 0.154575 18 H -0.000105 0.000034 -0.000033 0.010861 0.154575 0.670943 19 O -0.001582 0.015212 -0.011360 0.002523 -0.003747 0.001325 20 O -0.001629 0.016531 0.002808 -0.003386 0.002506 -0.000108 19 20 1 H 0.000211 -0.001685 2 C 0.000776 0.002308 3 H -0.000690 0.000764 4 H 0.000192 -0.000201 5 C 0.028685 0.006632 6 H -0.006903 0.012140 7 C 0.052504 -0.059109 8 H 0.003217 0.013532 9 H -0.020814 0.002901 10 C -0.292391 -0.061472 11 H 0.031073 -0.008154 12 C 0.082785 0.017927 13 H -0.001582 -0.001629 14 H 0.015212 0.016531 15 H -0.011360 0.002808 16 O 0.002523 -0.003386 17 O -0.003747 0.002506 18 H 0.001325 -0.000108 19 O 8.628907 -0.240640 20 O -0.240640 8.693286 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000259 0.000234 0.000330 0.000501 0.000330 -0.000492 2 C 0.000234 0.001733 -0.000411 -0.000113 -0.004626 0.002078 3 H 0.000330 -0.000411 0.000346 -0.000182 0.000086 0.000027 4 H 0.000501 -0.000113 -0.000182 0.000009 0.001275 -0.000520 5 C 0.000330 -0.004626 0.000086 0.001275 0.018312 -0.008951 6 H -0.000492 0.002078 0.000027 -0.000520 -0.008951 0.004390 7 C 0.000619 -0.000049 0.000578 -0.000900 0.004774 0.000724 8 H -0.002272 0.004693 -0.001193 -0.000147 -0.026503 0.006889 9 H 0.002647 -0.004157 0.000142 -0.000056 0.010900 -0.003657 10 C -0.001261 0.000795 0.000178 0.000176 -0.002580 0.001999 11 H -0.000080 0.000076 0.000069 -0.000021 0.001387 -0.000058 12 C -0.000389 0.000696 0.000109 0.000066 0.001339 0.000134 13 H -0.000035 -0.000331 -0.000004 -0.000006 0.000531 -0.000139 14 H -0.000054 0.000474 0.000029 0.000004 -0.000518 0.000232 15 H 0.000012 0.000101 0.000001 0.000008 0.000021 0.000018 16 O 0.000226 -0.001502 0.000119 0.000074 0.003670 -0.001254 17 O -0.000122 0.000645 -0.000004 0.000070 -0.000839 0.000300 18 H 0.000016 -0.000144 -0.000005 -0.000001 0.000194 -0.000197 19 O 0.000530 -0.001617 -0.000073 0.000083 0.007051 -0.009816 20 O -0.000048 0.000509 -0.000082 -0.000062 -0.003501 0.005207 7 8 9 10 11 12 1 H 0.000619 -0.002272 0.002647 -0.001261 -0.000080 -0.000389 2 C -0.000049 0.004693 -0.004157 0.000795 0.000076 0.000696 3 H 0.000578 -0.001193 0.000142 0.000178 0.000069 0.000109 4 H -0.000900 -0.000147 -0.000056 0.000176 -0.000021 0.000066 5 C 0.004774 -0.026503 0.010900 -0.002580 0.001387 0.001339 6 H 0.000724 0.006889 -0.003657 0.001999 -0.000058 0.000134 7 C 0.034898 -0.042988 0.006530 0.003056 -0.000641 0.008260 8 H -0.042988 0.119015 -0.034777 -0.006295 -0.004927 -0.003830 9 H 0.006530 -0.034777 0.011262 -0.003042 0.001202 0.011010 10 C 0.003056 -0.006295 -0.003042 -0.059615 -0.004161 0.034575 11 H -0.000641 -0.004927 0.001202 -0.004161 0.004222 -0.000550 12 C 0.008260 -0.003830 0.011010 0.034575 -0.000550 -0.023620 13 H -0.002603 -0.010646 0.003627 0.003624 0.001041 0.005074 14 H 0.001651 0.005581 -0.002706 0.008620 0.000025 -0.012561 15 H 0.002459 0.002690 -0.001105 -0.008061 -0.001035 0.000488 16 O 0.000398 -0.006070 0.001756 0.000363 0.000639 0.000043 17 O 0.000123 0.002478 -0.000490 -0.001457 -0.001170 0.000321 18 H -0.000160 -0.000234 0.000015 0.000261 0.000222 0.000068 19 O 0.006091 -0.009525 0.004974 0.003658 0.005921 -0.015607 20 O -0.009491 0.005618 -0.006461 0.022202 0.001661 -0.004574 13 14 15 16 17 18 1 H -0.000035 -0.000054 0.000012 0.000226 -0.000122 0.000016 2 C -0.000331 0.000474 0.000101 -0.001502 0.000645 -0.000144 3 H -0.000004 0.000029 0.000001 0.000119 -0.000004 -0.000005 4 H -0.000006 0.000004 0.000008 0.000074 0.000070 -0.000001 5 C 0.000531 -0.000518 0.000021 0.003670 -0.000839 0.000194 6 H -0.000139 0.000232 0.000018 -0.001254 0.000300 -0.000197 7 C -0.002603 0.001651 0.002459 0.000398 0.000123 -0.000160 8 H -0.010646 0.005581 0.002690 -0.006070 0.002478 -0.000234 9 H 0.003627 -0.002706 -0.001105 0.001756 -0.000490 0.000015 10 C 0.003624 0.008620 -0.008061 0.000363 -0.001457 0.000261 11 H 0.001041 0.000025 -0.001035 0.000639 -0.001170 0.000222 12 C 0.005074 -0.012561 0.000488 0.000043 0.000321 0.000068 13 H 0.011081 -0.003938 -0.008522 0.000346 -0.000391 0.000005 14 H -0.003938 0.001316 0.003574 -0.000212 0.000175 -0.000002 15 H -0.008522 0.003574 0.009155 -0.000101 0.000227 0.000003 16 O 0.000346 -0.000212 -0.000101 0.001897 -0.000908 0.000120 17 O -0.000391 0.000175 0.000227 -0.000908 0.001138 -0.000014 18 H 0.000005 -0.000002 0.000003 0.000120 -0.000014 -0.000066 19 O -0.002620 0.000600 0.005461 0.001756 -0.000329 0.000006 20 O 0.003173 -0.005679 -0.005062 -0.001030 0.000446 -0.000055 19 20 1 H 0.000530 -0.000048 2 C -0.001617 0.000509 3 H -0.000073 -0.000082 4 H 0.000083 -0.000062 5 C 0.007051 -0.003501 6 H -0.009816 0.005207 7 C 0.006091 -0.009491 8 H -0.009525 0.005618 9 H 0.004974 -0.006461 10 C 0.003658 0.022202 11 H 0.005921 0.001661 12 C -0.015607 -0.004574 13 H -0.002620 0.003173 14 H 0.000600 -0.005679 15 H 0.005461 -0.005062 16 O 0.001756 -0.001030 17 O -0.000329 0.000446 18 H 0.000006 -0.000055 19 O 0.458567 -0.161604 20 O -0.161604 0.863047 Mulliken charges and spin densities: 1 2 1 H 0.275328 0.000435 2 C -1.124825 -0.000916 3 H 0.256859 0.000060 4 H 0.254238 0.000258 5 C 0.559595 0.002355 6 H 0.364391 -0.003085 7 C -0.550179 0.013328 8 H 0.358025 -0.002443 9 H 0.280661 -0.002388 10 C 0.606951 -0.006964 11 H 0.457908 0.003821 12 C -1.230568 0.001052 13 H 0.266381 -0.000731 14 H 0.272671 -0.003389 15 H 0.254585 0.000330 16 O -0.508960 0.000330 17 O -0.272998 0.000196 18 H 0.144167 0.000033 19 O -0.269283 0.293505 20 O -0.394950 0.704213 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.338399 -0.000164 5 C 0.923987 -0.000730 7 C 0.088507 0.008497 10 C 1.064860 -0.003143 12 C -0.436931 -0.002738 16 O -0.508960 0.000330 17 O -0.128830 0.000229 19 O -0.269283 0.293505 20 O -0.394950 0.704213 Electronic spatial extent (au): = 1428.2377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3861 Y= 0.0763 Z= 1.0661 Tot= 1.7503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3980 YY= -53.0879 ZZ= -54.6577 XY= -2.6552 XZ= -8.4570 YZ= -3.5256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0168 YY= 1.2933 ZZ= -0.2765 XY= -2.6552 XZ= -8.4570 YZ= -3.5256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8168 YYY= 10.7544 ZZZ= -5.1903 XYY= 7.7515 XXY= 10.9668 XXZ= -4.0367 XZZ= 9.9729 YZZ= 7.8363 YYZ= -8.6726 XYZ= -5.8764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.4632 YYYY= -406.3090 ZZZZ= -283.8438 XXXY= 19.6665 XXXZ= -27.8550 YYYX= 35.1701 YYYZ= -16.5441 ZZZX= -2.1565 ZZZY= -6.2559 XXYY= -230.7801 XXZZ= -228.3558 YYZZ= -112.9431 XXYZ= -23.4017 YYXZ= -16.5493 ZZXY= 10.8311 N-N= 4.975206293675D+02 E-N=-2.162036578381D+03 KE= 4.946855666691D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00782 -0.00279 -0.00261 2 C(13) 0.00009 0.09743 0.03477 0.03250 3 H(1) 0.00004 0.16568 0.05912 0.05527 4 H(1) 0.00005 0.24202 0.08636 0.08073 5 C(13) -0.00062 -0.69762 -0.24893 -0.23270 6 H(1) -0.00001 -0.03636 -0.01297 -0.01213 7 C(13) 0.00313 3.51610 1.25463 1.17285 8 H(1) -0.00043 -1.90891 -0.68115 -0.63675 9 H(1) -0.00012 -0.54677 -0.19510 -0.18238 10 C(13) -0.00942 -10.58787 -3.77801 -3.53173 11 H(1) -0.00035 -1.56938 -0.55999 -0.52349 12 C(13) 0.00371 4.17511 1.48978 1.39267 13 H(1) -0.00041 -1.84454 -0.65818 -0.61527 14 H(1) -0.00005 -0.22982 -0.08201 -0.07666 15 H(1) -0.00025 -1.09985 -0.39246 -0.36687 16 O(17) -0.00002 0.01096 0.00391 0.00365 17 O(17) 0.00009 -0.05585 -0.01993 -0.01863 18 H(1) -0.00001 -0.03725 -0.01329 -0.01243 19 O(17) 0.04104 -24.87999 -8.87780 -8.29907 20 O(17) 0.03884 -23.54496 -8.40143 -7.85375 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002123 -0.000639 -0.001484 2 Atom 0.002473 -0.001290 -0.001183 3 Atom 0.001291 -0.000942 -0.000350 4 Atom 0.001937 -0.000920 -0.001017 5 Atom 0.006078 -0.003352 -0.002726 6 Atom 0.011238 -0.004983 -0.006255 7 Atom -0.001368 0.003564 -0.002196 8 Atom -0.000828 -0.002765 0.003593 9 Atom -0.000595 -0.004140 0.004735 10 Atom -0.005073 -0.005426 0.010499 11 Atom -0.003179 0.001673 0.001505 12 Atom -0.001632 -0.009947 0.011580 13 Atom -0.002932 -0.002487 0.005419 14 Atom -0.005987 -0.005398 0.011385 15 Atom -0.001446 -0.001493 0.002938 16 Atom 0.003072 -0.001435 -0.001637 17 Atom 0.002229 -0.000241 -0.001988 18 Atom 0.001598 -0.000183 -0.001415 19 Atom 1.238645 -0.599216 -0.639429 20 Atom 2.283646 -1.039024 -1.244621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002155 0.001314 -0.000651 2 Atom -0.001192 0.001322 -0.000236 3 Atom -0.000621 0.001369 -0.000355 4 Atom -0.000585 0.000453 -0.000089 5 Atom -0.000148 0.003521 0.000048 6 Atom -0.000355 -0.000169 0.000143 7 Atom -0.010785 0.012688 -0.006704 8 Atom -0.000034 0.004291 0.000464 9 Atom -0.002908 0.009969 -0.005062 10 Atom 0.002335 0.006372 0.006012 11 Atom 0.005835 0.006080 0.010693 12 Atom 0.005639 -0.014251 -0.000687 13 Atom 0.000426 -0.000105 0.002591 14 Atom 0.000753 -0.005484 0.000636 15 Atom -0.003833 -0.005268 0.005488 16 Atom 0.001524 0.001873 0.000310 17 Atom 0.003624 0.001736 0.001339 18 Atom 0.001938 0.000007 0.000026 19 Atom -0.748109 -0.507389 0.199133 20 Atom -1.356389 -0.963593 0.334493 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -1.028 -0.367 -0.343 -0.4328 -0.2936 0.8524 1 H(1) Bbb -0.0018 -0.954 -0.340 -0.318 0.3118 0.8384 0.4471 Bcc 0.0037 1.982 0.707 0.661 0.8459 -0.4593 0.2713 Baa -0.0017 -0.235 -0.084 -0.078 0.3865 0.6874 -0.6149 2 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 -0.0405 0.6787 0.7333 Bcc 0.0032 0.433 0.154 0.144 0.9214 -0.2585 0.2902 Baa -0.0011 -0.601 -0.214 -0.200 -0.4630 0.1303 0.8767 3 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 0.2558 0.9667 -0.0087 Bcc 0.0022 1.189 0.424 0.397 0.8487 -0.2203 0.4809 Baa -0.0011 -0.579 -0.207 -0.193 -0.1449 0.0182 0.9893 4 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 0.1916 0.9814 0.0101 Bcc 0.0021 1.131 0.404 0.377 0.9707 -0.1910 0.1457 Baa -0.0040 -0.533 -0.190 -0.178 -0.3288 -0.1495 0.9325 5 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 -0.0386 0.9887 0.1449 Bcc 0.0073 0.981 0.350 0.327 0.9436 -0.0116 0.3308 Baa -0.0063 -3.346 -1.194 -1.116 0.0074 -0.1081 0.9941 6 H(1) Bbb -0.0050 -2.655 -0.947 -0.886 0.0229 0.9939 0.1079 Bcc 0.0112 6.001 2.141 2.002 0.9997 -0.0220 -0.0098 Baa -0.0150 -2.019 -0.720 -0.673 0.7479 0.2061 -0.6310 7 C(13) Bbb -0.0052 -0.699 -0.250 -0.233 0.2716 0.7723 0.5742 Bcc 0.0203 2.718 0.970 0.907 0.6057 -0.6008 0.5217 Baa -0.0035 -1.889 -0.674 -0.630 0.7975 0.3354 -0.5015 8 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 -0.3074 0.9411 0.1405 Bcc 0.0062 3.321 1.185 1.108 0.5191 0.0421 0.8537 Baa -0.0085 -4.519 -1.613 -1.508 0.7145 -0.2732 -0.6441 9 H(1) Bbb -0.0057 -3.065 -1.094 -1.022 0.4023 0.9136 0.0587 Bcc 0.0142 7.585 2.706 2.530 0.5725 -0.3010 0.7627 Baa -0.0076 -1.019 -0.364 -0.340 -0.6164 0.7862 -0.0442 10 C(13) Bbb -0.0072 -0.970 -0.346 -0.324 0.7183 0.5383 -0.4407 Bcc 0.0148 1.990 0.710 0.664 0.3227 0.3034 0.8966 Baa -0.0091 -4.866 -1.736 -1.623 -0.0782 -0.6800 0.7291 11 H(1) Bbb -0.0069 -3.663 -1.307 -1.222 0.9121 -0.3440 -0.2230 Bcc 0.0160 8.530 3.044 2.845 0.4024 0.6475 0.6471 Baa -0.0149 -2.001 -0.714 -0.667 -0.6461 0.6883 -0.3297 12 C(13) Bbb -0.0062 -0.832 -0.297 -0.277 0.5311 0.7158 0.4534 Bcc 0.0211 2.833 1.011 0.945 -0.5481 -0.1178 0.8281 Baa -0.0036 -1.902 -0.679 -0.634 -0.5696 0.7879 -0.2339 13 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 0.8219 0.5452 -0.1648 Bcc 0.0062 3.304 1.179 1.102 0.0024 0.2861 0.9582 Baa -0.0079 -4.214 -1.504 -1.406 0.9017 -0.3395 0.2676 14 H(1) Bbb -0.0051 -2.711 -0.967 -0.904 0.3320 0.9403 0.0742 Bcc 0.0130 6.926 2.471 2.310 -0.2769 0.0219 0.9607 Baa -0.0053 -2.851 -1.017 -0.951 0.5180 0.8270 -0.2185 15 H(1) Bbb -0.0049 -2.625 -0.936 -0.875 0.7039 -0.2669 0.6583 Bcc 0.0103 5.476 1.954 1.826 -0.4861 0.4948 0.7203 Baa -0.0024 0.172 0.061 0.057 -0.3917 0.3571 0.8480 16 O(17) Bbb -0.0018 0.129 0.046 0.043 -0.1152 0.8953 -0.4303 Bcc 0.0042 -0.300 -0.107 -0.100 0.9128 0.2662 0.3096 Baa -0.0029 0.207 0.074 0.069 -0.4827 0.8222 -0.3015 17 O(17) Bbb -0.0026 0.189 0.067 0.063 -0.4009 0.0986 0.9108 Bcc 0.0055 -0.396 -0.141 -0.132 0.7787 0.5605 0.2820 Baa -0.0014 -0.768 -0.274 -0.256 -0.4293 0.6747 -0.6004 18 H(1) Bbb -0.0014 -0.748 -0.267 -0.249 -0.3273 0.5034 0.7997 Bcc 0.0028 1.516 0.541 0.506 0.8418 0.5398 0.0047 Baa -0.8682 62.824 22.417 20.956 0.2938 0.9411 -0.1674 19 O(17) Bbb -0.7669 55.494 19.802 18.511 0.2740 0.0849 0.9580 Bcc 1.6351 -118.318 -42.219 -39.467 0.9157 -0.3274 -0.2329 Baa -1.5243 110.297 39.357 36.791 0.3762 0.9002 0.2195 20 O(17) Bbb -1.4872 107.610 38.398 35.895 0.1382 -0.2887 0.9474 Bcc 3.0115 -217.907 -77.755 -72.686 0.9162 -0.3260 -0.2331 --------------------------------------------------------------------------------- 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 -0.001402666 0.003655974 -0.000885644 2 6 0.001211625 0.000443782 0.000421304 3 1 0.001404705 0.000544572 0.003516271 4 1 0.003610507 0.000144629 -0.001967699 5 6 -0.003088158 0.003671240 -0.001788190 6 1 -0.000286433 -0.000226007 -0.003192533 7 6 0.000234671 0.000721129 0.000316292 8 1 0.000957859 -0.000356457 0.003509981 9 1 -0.001365874 0.003163253 0.000113893 10 6 0.001934630 -0.002745688 0.004968928 11 1 0.000893822 -0.003022028 -0.000610860 12 6 -0.001152021 0.000205100 0.000339587 13 1 0.000527983 -0.001102692 0.003845052 14 1 -0.001903652 0.003109592 0.000383477 15 1 -0.003203166 -0.002477656 -0.000836066 16 8 0.011807074 0.006791627 0.007910721 17 8 -0.015113104 -0.011074242 0.000916902 18 1 0.008345933 -0.003560949 -0.007909025 19 8 0.004746047 -0.016906360 -0.004318865 20 8 -0.008159783 0.019021181 -0.004733527 ------------------------------------------------------------------- Cartesian Forces: Max 0.019021181 RMS 0.005368497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021171055 RMS 0.003914710 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 --- 0.00293 0.00377 0.00378 0.00460 0.00507 Eigenvalues --- 0.00563 0.01126 0.03187 0.03815 0.04214 Eigenvalues --- 0.04645 0.04756 0.04924 0.05565 0.05616 Eigenvalues --- 0.05688 0.05774 0.07463 0.07864 0.08948 Eigenvalues --- 0.12641 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16171 0.17140 Eigenvalues --- 0.19546 0.19743 0.22025 0.25000 0.25000 Eigenvalues --- 0.28900 0.29481 0.29486 0.30067 0.33927 Eigenvalues --- 0.33966 0.34006 0.34047 0.34115 0.34147 Eigenvalues --- 0.34224 0.34235 0.34289 0.34307 0.34683 Eigenvalues --- 0.37024 0.39210 0.52495 0.61221 RFO step: Lambda=-3.66939380D-03 EMin= 2.93247348D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03465407 RMS(Int)= 0.00083700 Iteration 2 RMS(Cart)= 0.00078438 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06955 -0.00399 0.00000 -0.01153 -0.01153 2.05801 R2 2.07137 -0.00376 0.00000 -0.01091 -0.01091 2.06046 R3 2.06815 -0.00408 0.00000 -0.01177 -0.01177 2.05638 R4 2.89001 -0.00683 0.00000 -0.02289 -0.02289 2.86712 R5 2.07250 -0.00318 0.00000 -0.00925 -0.00925 2.06326 R6 2.90212 -0.00704 0.00000 -0.02404 -0.02404 2.87808 R7 2.72641 -0.00930 0.00000 -0.02351 -0.02351 2.70290 R8 2.07453 -0.00365 0.00000 -0.01064 -0.01064 2.06389 R9 2.07320 -0.00343 0.00000 -0.00998 -0.00998 2.06322 R10 2.89011 -0.00735 0.00000 -0.02462 -0.02462 2.86550 R11 2.06193 -0.00317 0.00000 -0.00905 -0.00905 2.05288 R12 2.87831 -0.00680 0.00000 -0.02234 -0.02234 2.85597 R13 2.80688 -0.00986 0.00000 -0.02872 -0.02872 2.77816 R14 2.07083 -0.00400 0.00000 -0.01158 -0.01158 2.05924 R15 2.06845 -0.00360 0.00000 -0.01039 -0.01039 2.05806 R16 2.06936 -0.00410 0.00000 -0.01186 -0.01186 2.05749 R17 2.75810 -0.01754 0.00000 -0.04692 -0.04692 2.71118 R18 1.84128 -0.01202 0.00000 -0.02274 -0.02274 1.81854 R19 2.49987 -0.02117 0.00000 -0.03438 -0.03438 2.46549 A1 1.89105 0.00051 0.00000 0.00230 0.00229 1.89334 A2 1.89419 0.00051 0.00000 0.00383 0.00383 1.89802 A3 1.91573 -0.00039 0.00000 -0.00244 -0.00244 1.91329 A4 1.89304 0.00067 0.00000 0.00419 0.00418 1.89723 A5 1.93642 -0.00079 0.00000 -0.00521 -0.00522 1.93121 A6 1.93235 -0.00045 0.00000 -0.00232 -0.00232 1.93003 A7 1.92042 0.00034 0.00000 0.00218 0.00216 1.92258 A8 1.94831 -0.00107 0.00000 -0.00669 -0.00669 1.94162 A9 1.81237 0.00072 0.00000 0.00387 0.00386 1.81623 A10 1.93217 0.00016 0.00000 -0.00144 -0.00144 1.93073 A11 1.88549 -0.00002 0.00000 0.00397 0.00396 1.88945 A12 1.96081 -0.00008 0.00000 -0.00122 -0.00121 1.95960 A13 1.88685 0.00061 0.00000 0.00416 0.00417 1.89102 A14 1.89741 0.00016 0.00000 -0.00180 -0.00181 1.89560 A15 2.03620 -0.00141 0.00000 -0.00736 -0.00736 2.02884 A16 1.87103 -0.00007 0.00000 0.00350 0.00350 1.87453 A17 1.88627 0.00030 0.00000 0.00173 0.00174 1.88801 A18 1.87983 0.00049 0.00000 0.00061 0.00059 1.88041 A19 1.94003 0.00040 0.00000 0.00260 0.00262 1.94265 A20 1.98300 -0.00110 0.00000 -0.00837 -0.00839 1.97462 A21 1.91890 -0.00022 0.00000 -0.00419 -0.00422 1.91468 A22 1.94021 0.00034 0.00000 0.00387 0.00386 1.94408 A23 1.75975 0.00011 0.00000 0.00681 0.00681 1.76656 A24 1.90891 0.00062 0.00000 0.00095 0.00090 1.90981 A25 1.91250 -0.00049 0.00000 -0.00303 -0.00304 1.90946 A26 1.93603 -0.00080 0.00000 -0.00538 -0.00539 1.93064 A27 1.93174 -0.00040 0.00000 -0.00194 -0.00195 1.92979 A28 1.89638 0.00053 0.00000 0.00222 0.00221 1.89859 A29 1.88865 0.00058 0.00000 0.00456 0.00456 1.89321 A30 1.89755 0.00064 0.00000 0.00394 0.00394 1.90148 A31 1.89945 -0.00263 0.00000 -0.01035 -0.01035 1.88910 A32 1.74969 -0.00070 0.00000 -0.00427 -0.00427 1.74542 A33 1.96722 -0.00397 0.00000 -0.01567 -0.01567 1.95156 D1 -1.07952 0.00018 0.00000 0.00148 0.00149 -1.07803 D2 1.07293 -0.00011 0.00000 -0.00347 -0.00347 1.06947 D3 -3.09386 -0.00033 0.00000 -0.00609 -0.00609 -3.09995 D4 3.11418 0.00030 0.00000 0.00349 0.00349 3.11767 D5 -1.01655 0.00001 0.00000 -0.00146 -0.00146 -1.01802 D6 1.09984 -0.00021 0.00000 -0.00408 -0.00409 1.09575 D7 1.01129 0.00029 0.00000 0.00321 0.00322 1.01451 D8 -3.11944 -0.00001 0.00000 -0.00174 -0.00174 -3.12118 D9 -1.00305 -0.00022 0.00000 -0.00436 -0.00437 -1.00741 D10 1.17938 0.00027 0.00000 0.00214 0.00214 1.18152 D11 -0.84623 -0.00006 0.00000 -0.00328 -0.00328 -0.84950 D12 -2.97497 0.00016 0.00000 0.00260 0.00259 -2.97239 D13 -2.95803 0.00006 0.00000 -0.00082 -0.00081 -2.95884 D14 1.29954 -0.00027 0.00000 -0.00624 -0.00623 1.29331 D15 -0.82920 -0.00005 0.00000 -0.00036 -0.00037 -0.82957 D16 -0.84841 0.00010 0.00000 0.00241 0.00241 -0.84599 D17 -2.87402 -0.00023 0.00000 -0.00301 -0.00300 -2.87702 D18 1.28042 -0.00001 0.00000 0.00287 0.00286 1.28328 D19 2.86291 0.00053 0.00000 0.00372 0.00373 2.86664 D20 0.82399 -0.00020 0.00000 -0.00240 -0.00241 0.82158 D21 -1.31227 -0.00035 0.00000 -0.00256 -0.00256 -1.31483 D22 -0.89603 -0.00032 0.00000 -0.01450 -0.01450 -0.91053 D23 -3.10008 -0.00023 0.00000 -0.01518 -0.01517 -3.11525 D24 1.03734 -0.00009 0.00000 -0.00726 -0.00728 1.03007 D25 1.23310 -0.00027 0.00000 -0.01277 -0.01277 1.22033 D26 -0.97095 -0.00018 0.00000 -0.01345 -0.01344 -0.98438 D27 -3.11671 -0.00004 0.00000 -0.00553 -0.00554 -3.12225 D28 -3.03395 0.00006 0.00000 -0.00748 -0.00748 -3.04143 D29 1.04518 0.00015 0.00000 -0.00816 -0.00815 1.03704 D30 -1.10058 0.00029 0.00000 -0.00024 -0.00026 -1.10083 D31 1.10412 0.00007 0.00000 0.00199 0.00199 1.10611 D32 -0.98965 0.00023 0.00000 0.00458 0.00457 -0.98508 D33 -3.09755 0.00023 0.00000 0.00450 0.00449 -3.09305 D34 -1.09983 0.00013 0.00000 0.00198 0.00198 -1.09784 D35 3.08958 0.00029 0.00000 0.00457 0.00457 3.09415 D36 0.98169 0.00029 0.00000 0.00449 0.00449 0.98618 D37 -3.02783 -0.00052 0.00000 -0.00867 -0.00867 -3.03650 D38 1.16158 -0.00036 0.00000 -0.00608 -0.00608 1.15550 D39 -0.94631 -0.00036 0.00000 -0.00616 -0.00616 -0.95248 D40 1.06999 -0.00062 0.00000 -0.01763 -0.01763 1.05236 D41 3.11910 -0.00020 0.00000 -0.01290 -0.01291 3.10619 D42 -1.11876 0.00049 0.00000 -0.00479 -0.00478 -1.12354 D43 -1.99907 0.00083 0.00000 0.09529 0.09529 -1.90378 Item Value Threshold Converged? Maximum Force 0.021171 0.000450 NO RMS Force 0.003915 0.000300 NO Maximum Displacement 0.152374 0.001800 NO RMS Displacement 0.034676 0.001200 NO Predicted change in Energy=-1.872325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.662537 -2.558929 0.054464 2 6 0 -2.166812 -1.624871 -0.189010 3 1 0 -2.434019 -1.641670 -1.245975 4 1 0 -3.078918 -1.555854 0.400440 5 6 0 -1.247499 -0.456016 0.111960 6 1 0 -1.004663 -0.432696 1.176187 7 6 0 0.022128 -0.522253 -0.726625 8 1 0 -0.247147 -0.355574 -1.771866 9 1 0 0.436288 -1.529758 -0.652785 10 6 0 1.120238 0.456767 -0.359192 11 1 0 0.743316 1.474706 -0.316088 12 6 0 2.331438 0.355116 -1.257377 13 1 0 2.049464 0.618205 -2.276557 14 1 0 2.727377 -0.659434 -1.253919 15 1 0 3.110917 1.039929 -0.927401 16 8 0 -2.038863 0.695892 -0.192428 17 8 0 -1.409810 1.841801 0.398790 18 1 0 -2.034961 2.029467 1.105929 19 8 0 1.527735 0.243348 1.037126 20 8 0 1.984619 -0.963432 1.229829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089054 0.000000 3 H 1.768527 1.090347 0.000000 4 H 1.769744 1.088188 1.770295 0.000000 5 C 2.144250 1.517215 2.158146 2.155681 0.000000 6 H 2.492374 2.153052 3.061298 2.483103 1.091829 7 C 2.756128 2.509234 2.748723 3.457614 1.523013 8 H 3.192739 2.793145 2.590948 3.765437 2.135321 9 H 2.442224 2.645801 2.933097 3.669692 2.138434 10 C 4.124241 3.894467 4.221678 4.718114 2.580956 11 H 4.711226 4.253513 4.546641 4.930232 2.806111 12 C 5.115116 5.029513 5.166900 5.972614 3.916862 13 H 5.413574 5.212123 5.125500 6.180061 4.210574 14 H 4.958960 5.100900 5.254032 6.103567 4.207927 15 H 6.058192 5.958255 6.167558 6.842171 4.723760 16 O 3.285793 2.324289 2.594283 2.550209 1.430314 17 O 4.421409 3.596717 3.986079 3.785497 2.321331 18 H 4.722040 3.879232 4.378122 3.800275 2.790286 19 O 4.358465 4.317793 4.945841 4.986357 3.007818 20 O 4.150763 4.436776 5.110183 5.165100 3.457411 6 7 8 9 10 6 H 0.000000 7 C 2.164027 0.000000 8 H 3.044798 1.092163 0.000000 9 H 2.573912 1.091809 1.760152 0.000000 10 C 2.768345 1.516355 2.127272 2.121383 0.000000 11 H 2.986720 2.162521 2.539730 3.038822 1.086337 12 C 4.203861 2.526734 2.723762 2.740415 1.511315 13 H 4.727951 2.795179 2.545070 3.138904 2.136776 14 H 4.459254 2.759570 3.034533 2.523472 2.151589 15 H 4.850948 3.467180 3.733248 3.719186 2.150754 16 O 2.053384 2.452943 2.609685 3.360331 3.172525 17 O 2.437586 2.984252 3.300301 3.985135 2.982281 18 H 2.669962 3.755150 4.143236 4.676349 3.817754 19 O 2.624769 2.442093 3.376293 2.681598 1.470138 20 O 3.036505 2.806015 3.789518 2.502457 2.299806 11 12 13 14 15 11 H 0.000000 12 C 2.159082 0.000000 13 H 2.506602 1.089703 0.000000 14 H 3.061140 1.089079 1.771360 0.000000 15 H 2.483599 1.088779 1.767697 1.772443 0.000000 16 O 2.891776 4.511073 4.589559 5.067615 5.213327 17 O 2.298208 4.353166 4.541062 5.109201 4.778990 18 H 3.169971 5.239667 5.487750 5.956420 5.620825 19 O 1.990664 2.433757 3.375384 2.739169 2.645822 20 O 3.142485 2.836379 3.847145 2.610193 3.152086 16 17 18 19 20 16 O 0.000000 17 O 1.434697 0.000000 18 H 1.861228 0.962330 0.000000 19 O 3.799635 3.404658 3.985945 0.000000 20 O 4.578709 4.481306 5.012965 1.304682 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.666887 -2.554261 -0.067667 2 6 0 2.166383 -1.619038 0.181127 3 1 0 2.431088 -1.639279 1.238661 4 1 0 3.079604 -1.543367 -0.405775 5 6 0 1.242585 -0.452990 -0.116984 6 1 0 1.002239 -0.426088 -1.181691 7 6 0 -0.028772 -0.528571 0.718185 8 1 0 0.237209 -0.365276 1.764803 9 1 0 -0.438238 -1.537582 0.638922 10 6 0 -1.130353 0.447139 0.352343 11 1 0 -0.757886 1.466930 0.314618 12 6 0 -2.343270 0.336145 1.247098 13 1 0 -2.064959 0.596018 2.268109 14 1 0 -2.734655 -0.680138 1.238231 15 1 0 -3.124999 1.018912 0.918209 16 8 0 2.028043 0.701093 0.194382 17 8 0 1.395310 1.846764 -0.393360 18 1 0 2.021335 2.040318 -1.098135 19 8 0 -1.533490 0.238029 -1.045892 20 8 0 -1.984498 -0.969923 -1.244992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2124947 1.0363509 0.9323060 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.5054799665 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.4936051351 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003505 0.002423 -0.002162 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.865097157 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000305642 -0.000127158 -0.000122006 2 6 0.000286772 -0.000985296 0.000748715 3 1 -0.000020831 -0.000013767 -0.000016839 4 1 -0.000183983 -0.000255428 -0.000111406 5 6 -0.003267697 0.000031732 -0.002486452 6 1 0.000090551 -0.000214707 0.000338208 7 6 -0.000065251 -0.000040595 -0.000381082 8 1 -0.000186926 -0.000140557 0.000125796 9 1 0.000046123 0.000212066 -0.000286706 10 6 0.000881234 0.000780986 0.002667034 11 1 0.000069926 -0.000131535 -0.000999203 12 6 0.000480950 0.000591612 -0.000592755 13 1 0.000183307 -0.000056339 0.000034448 14 1 0.000017984 0.000033560 -0.000104948 15 1 0.000270856 -0.000036841 -0.000277091 16 8 0.005360567 0.002666124 0.002466432 17 8 -0.005846223 -0.002793329 -0.001102531 18 1 0.001502139 0.001704918 0.000431613 19 8 0.001541589 -0.005119216 -0.001847226 20 8 -0.000855444 0.003893771 0.001516000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005846223 RMS 0.001685952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006123826 RMS 0.001190355 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=-1.87D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2990D-01 Trust test= 9.75D-01 RLast= 1.43D-01 DXMaxT set to 4.30D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00376 0.00378 0.00460 0.00514 Eigenvalues --- 0.00564 0.01126 0.03227 0.03882 0.04239 Eigenvalues --- 0.04686 0.04787 0.04966 0.05603 0.05656 Eigenvalues --- 0.05718 0.05805 0.07410 0.07805 0.08871 Eigenvalues --- 0.12592 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.16161 0.17017 Eigenvalues --- 0.19392 0.19680 0.21949 0.23923 0.25042 Eigenvalues --- 0.29033 0.29470 0.29861 0.31109 0.33929 Eigenvalues --- 0.33995 0.34024 0.34087 0.34131 0.34189 Eigenvalues --- 0.34228 0.34273 0.34299 0.34644 0.35366 Eigenvalues --- 0.37319 0.40868 0.52576 0.58237 RFO step: Lambda=-6.40138840D-04 EMin= 2.93257056D-03 Quartic linear search produced a step of -0.02139. Iteration 1 RMS(Cart)= 0.03180268 RMS(Int)= 0.00034675 Iteration 2 RMS(Cart)= 0.00049506 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05801 -0.00006 0.00025 -0.00241 -0.00216 2.05585 R2 2.06046 0.00002 0.00023 -0.00206 -0.00182 2.05863 R3 2.05638 0.00008 0.00025 -0.00206 -0.00181 2.05457 R4 2.86712 0.00110 0.00049 -0.00080 -0.00031 2.86681 R5 2.06326 0.00035 0.00020 -0.00080 -0.00061 2.06265 R6 2.87808 0.00207 0.00051 0.00232 0.00283 2.88091 R7 2.70290 0.00033 0.00050 -0.00375 -0.00324 2.69966 R8 2.06389 -0.00010 0.00023 -0.00234 -0.00211 2.06178 R9 2.06322 -0.00020 0.00021 -0.00250 -0.00229 2.06093 R10 2.86550 0.00194 0.00053 0.00164 0.00217 2.86767 R11 2.05288 -0.00019 0.00019 -0.00228 -0.00209 2.05079 R12 2.85597 0.00129 0.00048 -0.00016 0.00032 2.85629 R13 2.77816 0.00005 0.00061 -0.00542 -0.00480 2.77335 R14 2.05924 -0.00009 0.00025 -0.00252 -0.00227 2.05697 R15 2.05806 -0.00002 0.00022 -0.00208 -0.00186 2.05620 R16 2.05749 0.00009 0.00025 -0.00206 -0.00180 2.05569 R17 2.71118 -0.00305 0.00100 -0.01714 -0.01614 2.69505 R18 1.81854 -0.00033 0.00049 -0.00502 -0.00453 1.81401 R19 2.46549 -0.00368 0.00074 -0.01253 -0.01179 2.45370 A1 1.89334 -0.00019 -0.00005 -0.00097 -0.00102 1.89232 A2 1.89802 -0.00034 -0.00008 -0.00058 -0.00067 1.89735 A3 1.91329 0.00044 0.00005 0.00247 0.00252 1.91581 A4 1.89723 -0.00018 -0.00009 -0.00076 -0.00085 1.89638 A5 1.93121 -0.00015 0.00011 -0.00231 -0.00220 1.92901 A6 1.93003 0.00040 0.00005 0.00209 0.00214 1.93217 A7 1.92258 -0.00006 -0.00005 -0.00607 -0.00614 1.91644 A8 1.94162 -0.00073 0.00014 -0.00397 -0.00387 1.93775 A9 1.81623 0.00021 -0.00008 0.00495 0.00486 1.82110 A10 1.93073 0.00003 0.00003 -0.00309 -0.00310 1.92763 A11 1.88945 -0.00038 -0.00008 -0.00102 -0.00109 1.88836 A12 1.95960 0.00095 0.00003 0.00952 0.00955 1.96915 A13 1.89102 -0.00087 -0.00009 -0.00195 -0.00207 1.88895 A14 1.89560 -0.00069 0.00004 -0.00342 -0.00337 1.89222 A15 2.02884 0.00264 0.00016 0.01164 0.01179 2.04063 A16 1.87453 0.00030 -0.00007 -0.00299 -0.00308 1.87144 A17 1.88801 -0.00058 -0.00004 0.00012 0.00006 1.88807 A18 1.88041 -0.00092 -0.00001 -0.00438 -0.00439 1.87603 A19 1.94265 -0.00028 -0.00006 -0.00569 -0.00578 1.93686 A20 1.97462 -0.00005 0.00018 -0.00126 -0.00113 1.97349 A21 1.91468 0.00068 0.00009 0.00756 0.00764 1.92233 A22 1.94408 -0.00023 -0.00008 -0.00694 -0.00706 1.93702 A23 1.76656 0.00007 -0.00015 0.00407 0.00395 1.77051 A24 1.90981 -0.00015 -0.00002 0.00332 0.00330 1.91311 A25 1.90946 0.00013 0.00007 -0.00003 0.00004 1.90950 A26 1.93064 -0.00001 0.00012 -0.00123 -0.00112 1.92952 A27 1.92979 0.00052 0.00004 0.00313 0.00318 1.93297 A28 1.89859 -0.00015 -0.00005 -0.00118 -0.00123 1.89736 A29 1.89321 -0.00029 -0.00010 -0.00059 -0.00069 1.89252 A30 1.90148 -0.00022 -0.00008 -0.00016 -0.00024 1.90124 A31 1.88910 0.00612 0.00022 0.02188 0.02210 1.91120 A32 1.74542 0.00417 0.00009 0.02452 0.02461 1.77003 A33 1.95156 0.00532 0.00034 0.01772 0.01805 1.96961 D1 -1.07803 0.00000 -0.00003 0.00238 0.00234 -1.07569 D2 1.06947 -0.00051 0.00007 -0.00857 -0.00849 1.06098 D3 -3.09995 0.00037 0.00013 0.00372 0.00385 -3.09610 D4 3.11767 0.00005 -0.00007 0.00346 0.00337 3.12104 D5 -1.01802 -0.00047 0.00003 -0.00749 -0.00745 -1.02547 D6 1.09575 0.00041 0.00009 0.00479 0.00488 1.10063 D7 1.01451 0.00011 -0.00007 0.00455 0.00447 1.01898 D8 -3.12118 -0.00040 0.00004 -0.00640 -0.00635 -3.12753 D9 -1.00741 0.00047 0.00009 0.00589 0.00599 -1.00143 D10 1.18152 0.00005 -0.00005 0.00897 0.00892 1.19045 D11 -0.84950 0.00054 0.00007 0.01541 0.01547 -0.83403 D12 -2.97239 0.00044 -0.00006 0.01573 0.01567 -2.95672 D13 -2.95884 -0.00052 0.00002 -0.00375 -0.00372 -2.96257 D14 1.29331 -0.00004 0.00013 0.00269 0.00283 1.29614 D15 -0.82957 -0.00013 0.00001 0.00301 0.00302 -0.82655 D16 -0.84599 -0.00034 -0.00005 -0.00070 -0.00075 -0.84674 D17 -2.87702 0.00015 0.00006 0.00574 0.00580 -2.87122 D18 1.28328 0.00005 -0.00006 0.00605 0.00600 1.28928 D19 2.86664 -0.00034 -0.00008 -0.03332 -0.03342 2.83322 D20 0.82158 -0.00019 0.00005 -0.02837 -0.02831 0.79326 D21 -1.31483 -0.00058 0.00005 -0.02996 -0.02988 -1.34472 D22 -0.91053 -0.00043 0.00031 -0.03731 -0.03700 -0.94753 D23 -3.11525 0.00015 0.00032 -0.02229 -0.02198 -3.13723 D24 1.03007 -0.00012 0.00016 -0.03126 -0.03112 0.99895 D25 1.22033 -0.00020 0.00027 -0.03168 -0.03139 1.18894 D26 -0.98438 0.00038 0.00029 -0.01666 -0.01637 -1.00075 D27 -3.12225 0.00011 0.00012 -0.02563 -0.02551 3.13542 D28 -3.04143 -0.00062 0.00016 -0.03740 -0.03723 -3.07866 D29 1.03704 -0.00004 0.00017 -0.02238 -0.02221 1.01483 D30 -1.10083 -0.00031 0.00001 -0.03135 -0.03135 -1.13218 D31 1.10611 -0.00049 -0.00004 -0.00884 -0.00887 1.09724 D32 -0.98508 -0.00039 -0.00010 -0.00659 -0.00668 -0.99176 D33 -3.09305 -0.00045 -0.00010 -0.00765 -0.00774 -3.10080 D34 -1.09784 0.00012 -0.00004 0.00552 0.00547 -1.09237 D35 3.09415 0.00022 -0.00010 0.00776 0.00766 3.10181 D36 0.98618 0.00016 -0.00010 0.00671 0.00660 0.99278 D37 -3.03650 0.00024 0.00019 0.00247 0.00266 -3.03384 D38 1.15550 0.00034 0.00013 0.00471 0.00485 1.16035 D39 -0.95248 0.00028 0.00013 0.00365 0.00379 -0.94869 D40 1.05236 0.00017 0.00038 0.01137 0.01175 1.06411 D41 3.10619 0.00017 0.00028 0.01007 0.01036 3.11655 D42 -1.12354 -0.00012 0.00010 0.00558 0.00567 -1.11786 D43 -1.90378 0.00003 -0.00204 0.02607 0.02404 -1.87975 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.116966 0.001800 NO RMS Displacement 0.031720 0.001200 NO Predicted change in Energy=-3.246768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.646005 -2.553333 0.038620 2 6 0 -2.158326 -1.622388 -0.194649 3 1 0 -2.430162 -1.634002 -1.249507 4 1 0 -3.067946 -1.566837 0.398289 5 6 0 -1.248609 -0.446505 0.107260 6 1 0 -1.000644 -0.434145 1.170157 7 6 0 0.020679 -0.506577 -0.735019 8 1 0 -0.252577 -0.332979 -1.776928 9 1 0 0.428551 -1.516067 -0.671986 10 6 0 1.133534 0.458501 -0.370336 11 1 0 0.770857 1.481198 -0.353596 12 6 0 2.346274 0.328844 -1.263107 13 1 0 2.070689 0.578725 -2.286069 14 1 0 2.727995 -0.689903 -1.243380 15 1 0 3.134327 1.007298 -0.943675 16 8 0 -2.048793 0.702191 -0.177509 17 8 0 -1.471705 1.849913 0.441870 18 1 0 -2.090471 2.010685 1.157937 19 8 0 1.529775 0.267138 1.029739 20 8 0 1.980851 -0.927016 1.267391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087908 0.000000 3 H 1.766166 1.089383 0.000000 4 H 1.767612 1.087230 1.768194 0.000000 5 C 2.145078 1.517048 2.155698 2.156346 0.000000 6 H 2.487534 2.148220 3.055807 2.480426 1.091508 7 C 2.750557 2.507010 2.746344 3.456609 1.524512 8 H 3.188703 2.792501 2.590890 3.765671 2.134276 9 H 2.425833 2.632696 2.918849 3.656987 2.136364 10 C 4.118765 3.898373 4.225097 4.727072 2.592632 11 H 4.719375 4.270554 4.555618 4.959058 2.829606 12 C 5.093106 5.023976 5.164038 5.972237 3.924571 13 H 5.387743 5.206103 5.121355 6.181810 4.218632 14 H 4.924203 5.083847 5.243848 6.087448 4.206763 15 H 6.041074 5.957220 6.167134 6.848009 4.735836 16 O 3.287459 2.327222 2.598542 2.553175 1.428597 17 O 4.425106 3.596315 3.989619 3.771480 2.331366 18 H 4.720241 3.877282 4.381201 3.785656 2.801863 19 O 4.361531 4.321057 4.948778 4.990114 3.013250 20 O 4.160393 4.444535 5.127538 5.162854 3.464998 6 7 8 9 10 6 H 0.000000 7 C 2.162878 0.000000 8 H 3.042227 1.091045 0.000000 9 H 2.570339 1.090597 1.756283 0.000000 10 C 2.779325 1.517503 2.127498 2.118233 0.000000 11 H 3.021353 2.158588 2.522802 3.033504 1.085231 12 C 4.207705 2.526895 2.730577 2.725946 1.511485 13 H 4.733338 2.790372 2.547154 3.112882 2.136059 14 H 4.448968 2.760724 3.048915 2.509279 2.150196 15 H 4.862512 3.468452 3.736546 3.709773 2.152457 16 O 2.050873 2.460621 2.618418 3.361906 3.197464 17 O 2.443198 3.027429 3.342807 4.022619 3.063165 18 H 2.676764 3.791681 4.181393 4.704473 3.890900 19 O 2.629550 2.447525 3.378506 2.699700 1.467596 20 O 3.023522 2.833494 3.822167 2.552998 2.306459 11 12 13 14 15 11 H 0.000000 12 C 2.153385 0.000000 13 H 2.497694 1.088503 0.000000 14 H 3.055452 1.088093 1.768805 0.000000 15 H 2.481687 1.087826 1.765510 1.770712 0.000000 16 O 2.930578 4.542524 4.629407 5.088390 5.248318 17 O 2.407862 4.449445 4.648239 5.189240 4.883162 18 H 3.279067 5.326795 5.588107 6.023048 5.720321 19 O 1.990858 2.434670 3.374057 2.742029 2.648922 20 O 3.145025 2.848533 3.860363 2.630288 3.156088 16 17 18 19 20 16 O 0.000000 17 O 1.426158 0.000000 18 H 1.870109 0.959932 0.000000 19 O 3.801694 3.443785 4.020270 0.000000 20 O 4.580402 4.506990 5.021726 1.298442 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.626931 -2.563652 -0.158562 2 6 0 2.140114 -1.647649 0.126265 3 1 0 2.403803 -1.714522 1.181135 4 1 0 3.054418 -1.564568 -0.456156 5 6 0 1.236121 -0.454803 -0.121423 6 1 0 0.996365 -0.386848 -1.184103 7 6 0 -0.039768 -0.554082 0.707061 8 1 0 0.225973 -0.435327 1.758565 9 1 0 -0.450038 -1.557643 0.588972 10 6 0 -1.147014 0.432140 0.384282 11 1 0 -0.781286 1.453152 0.423047 12 6 0 -2.366944 0.260582 1.260025 13 1 0 -2.098511 0.456486 2.296560 14 1 0 -2.751424 -0.754543 1.184903 15 1 0 -3.150571 0.957170 0.970094 16 8 0 2.037387 0.675067 0.228233 17 8 0 1.468370 1.855073 -0.335444 18 1 0 2.093077 2.050532 -1.037588 19 8 0 -1.533035 0.314512 -1.026742 20 8 0 -1.985696 -0.864322 -1.329063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2014924 1.0215728 0.9269064 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 502.4051852964 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 = 502.3933031709 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 -0.024411 0.002590 0.005440 Ang= -2.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865257033 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000263845 -0.000561622 0.000102860 2 6 -0.000037795 -0.000151042 -0.000068167 3 1 -0.000363642 -0.000157150 -0.000721605 4 1 -0.000609837 0.000020178 0.000285578 5 6 -0.000659960 0.000315311 0.000745284 6 1 0.000351423 0.000075903 0.000695906 7 6 0.000350284 -0.000152022 0.000190705 8 1 -0.000064213 0.000209499 -0.000672215 9 1 0.000090051 -0.000884303 -0.000041095 10 6 -0.000579015 0.000098418 0.001205204 11 1 -0.000602121 0.001236062 0.000317077 12 6 0.000149977 -0.000062620 -0.000200764 13 1 -0.000098453 0.000113721 -0.000683348 14 1 0.000379102 -0.000637615 -0.000022075 15 1 0.000523629 0.000389542 0.000154738 16 8 0.000276018 0.000818729 -0.000101282 17 8 0.002354861 -0.001105340 -0.002463992 18 1 -0.001375719 0.000019358 0.001715481 19 8 -0.000612301 0.001820011 -0.000153553 20 8 0.000263866 -0.001405016 -0.000284736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463992 RMS 0.000756592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839671 RMS 0.000734323 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= -1.60D-04 DEPred=-3.25D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 1.23D-01 DXMaxT set to 4.30D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00378 0.00382 0.00460 0.00492 Eigenvalues --- 0.00566 0.01283 0.03196 0.03891 0.04379 Eigenvalues --- 0.04649 0.04806 0.04844 0.05599 0.05646 Eigenvalues --- 0.05704 0.05800 0.07456 0.07758 0.08987 Eigenvalues --- 0.12659 0.14379 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16896 0.17153 Eigenvalues --- 0.19751 0.19796 0.22395 0.24897 0.27094 Eigenvalues --- 0.29145 0.29463 0.29759 0.30746 0.33940 Eigenvalues --- 0.33993 0.34065 0.34128 0.34181 0.34226 Eigenvalues --- 0.34265 0.34299 0.34436 0.34638 0.36590 Eigenvalues --- 0.37500 0.41876 0.53963 0.58286 RFO step: Lambda=-1.75899174D-04 EMin= 2.94683610D-03 Quartic linear search produced a step of -0.33375. Iteration 1 RMS(Cart)= 0.03591777 RMS(Int)= 0.00057216 Iteration 2 RMS(Cart)= 0.00067487 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 0.00063 0.00072 -0.00005 0.00067 2.05652 R2 2.05863 0.00079 0.00061 0.00047 0.00108 2.05971 R3 2.05457 0.00067 0.00060 0.00023 0.00084 2.05541 R4 2.86681 0.00119 0.00010 0.00253 0.00264 2.86944 R5 2.06265 0.00076 0.00020 0.00113 0.00133 2.06398 R6 2.88091 -0.00009 -0.00095 0.00159 0.00065 2.88156 R7 2.69966 -0.00075 0.00108 -0.00308 -0.00199 2.69766 R8 2.06178 0.00069 0.00071 0.00011 0.00082 2.06259 R9 2.06093 0.00085 0.00076 0.00030 0.00107 2.06199 R10 2.86767 0.00065 -0.00072 0.00283 0.00211 2.86977 R11 2.05079 0.00137 0.00070 0.00136 0.00206 2.05285 R12 2.85629 0.00123 -0.00011 0.00294 0.00283 2.85912 R13 2.77335 -0.00057 0.00160 -0.00382 -0.00222 2.77113 R14 2.05697 0.00069 0.00076 0.00002 0.00078 2.05775 R15 2.05620 0.00073 0.00062 0.00031 0.00094 2.05713 R16 2.05569 0.00067 0.00060 0.00025 0.00085 2.05654 R17 2.69505 -0.00080 0.00539 -0.01084 -0.00545 2.68960 R18 1.81401 0.00217 0.00151 0.00008 0.00159 1.81560 R19 2.45370 0.00133 0.00394 -0.00549 -0.00155 2.45215 A1 1.89232 -0.00013 0.00034 -0.00096 -0.00062 1.89170 A2 1.89735 -0.00003 0.00022 -0.00059 -0.00036 1.89698 A3 1.91581 0.00002 -0.00084 0.00163 0.00079 1.91660 A4 1.89638 -0.00018 0.00028 -0.00138 -0.00110 1.89528 A5 1.92901 0.00029 0.00073 -0.00006 0.00068 1.92969 A6 1.93217 0.00002 -0.00071 0.00126 0.00055 1.93272 A7 1.91644 -0.00029 0.00205 0.00012 0.00218 1.91862 A8 1.93775 0.00127 0.00129 0.00305 0.00436 1.94212 A9 1.82110 0.00091 -0.00162 0.00726 0.00565 1.82675 A10 1.92763 -0.00019 0.00103 -0.00410 -0.00308 1.92455 A11 1.88836 0.00037 0.00036 -0.00172 -0.00140 1.88696 A12 1.96915 -0.00203 -0.00319 -0.00407 -0.00728 1.96187 A13 1.88895 0.00074 0.00069 -0.00190 -0.00122 1.88773 A14 1.89222 0.00060 0.00113 0.00179 0.00292 1.89515 A15 2.04063 -0.00236 -0.00394 -0.00053 -0.00447 2.03616 A16 1.87144 -0.00036 0.00103 -0.00070 0.00034 1.87178 A17 1.88807 0.00035 -0.00002 -0.00262 -0.00265 1.88542 A18 1.87603 0.00113 0.00146 0.00394 0.00541 1.88144 A19 1.93686 0.00000 0.00193 -0.00314 -0.00120 1.93567 A20 1.97349 0.00000 0.00038 -0.00063 -0.00024 1.97326 A21 1.92233 -0.00018 -0.00255 0.00316 0.00061 1.92294 A22 1.93702 0.00009 0.00236 -0.00263 -0.00027 1.93675 A23 1.77051 -0.00003 -0.00132 0.00171 0.00038 1.77089 A24 1.91311 0.00011 -0.00110 0.00191 0.00081 1.91392 A25 1.90950 0.00010 -0.00001 0.00049 0.00048 1.90998 A26 1.92952 0.00014 0.00037 -0.00006 0.00032 1.92984 A27 1.93297 0.00003 -0.00106 0.00197 0.00091 1.93387 A28 1.89736 -0.00010 0.00041 -0.00102 -0.00061 1.89675 A29 1.89252 -0.00007 0.00023 -0.00070 -0.00047 1.89205 A30 1.90124 -0.00011 0.00008 -0.00075 -0.00067 1.90057 A31 1.91120 -0.00284 -0.00738 0.00582 -0.00155 1.90965 A32 1.77003 -0.00042 -0.00822 0.01291 0.00469 1.77472 A33 1.96961 -0.00142 -0.00602 0.00712 0.00109 1.97070 D1 -1.07569 0.00013 -0.00078 0.00111 0.00033 -1.07536 D2 1.06098 0.00055 0.00283 -0.00195 0.00087 1.06185 D3 -3.09610 -0.00064 -0.00128 -0.00075 -0.00203 -3.09813 D4 3.12104 0.00009 -0.00112 0.00129 0.00017 3.12121 D5 -1.02547 0.00052 0.00249 -0.00177 0.00071 -1.02476 D6 1.10063 -0.00068 -0.00163 -0.00057 -0.00219 1.09844 D7 1.01898 0.00012 -0.00149 0.00223 0.00074 1.01972 D8 -3.12753 0.00054 0.00212 -0.00083 0.00128 -3.12625 D9 -1.00143 -0.00065 -0.00200 0.00037 -0.00162 -1.00305 D10 1.19045 0.00025 -0.00298 -0.02767 -0.03065 1.15980 D11 -0.83403 -0.00005 -0.00516 -0.02678 -0.03195 -0.86598 D12 -2.95672 -0.00037 -0.00523 -0.03306 -0.03829 -2.99501 D13 -2.96257 0.00062 0.00124 -0.02826 -0.02704 -2.98960 D14 1.29614 0.00033 -0.00094 -0.02738 -0.02833 1.26781 D15 -0.82655 0.00000 -0.00101 -0.03366 -0.03468 -0.86123 D16 -0.84674 -0.00044 0.00025 -0.03624 -0.03598 -0.88272 D17 -2.87122 -0.00073 -0.00194 -0.03535 -0.03727 -2.90850 D18 1.28928 -0.00105 -0.00200 -0.04164 -0.04362 1.24566 D19 2.83322 0.00049 0.01115 0.02505 0.03622 2.86944 D20 0.79326 0.00020 0.00945 0.02208 0.03153 0.82479 D21 -1.34472 0.00150 0.00997 0.03118 0.04113 -1.30358 D22 -0.94753 0.00030 0.01235 0.00093 0.01327 -0.93426 D23 -3.13723 0.00017 0.00734 0.00743 0.01476 -3.12247 D24 0.99895 0.00017 0.01039 0.00303 0.01341 1.01236 D25 1.18894 -0.00011 0.01048 -0.00410 0.00638 1.19532 D26 -1.00075 -0.00024 0.00546 0.00240 0.00787 -0.99288 D27 3.13542 -0.00024 0.00851 -0.00200 0.00652 -3.14124 D28 -3.07866 0.00024 0.01242 -0.00421 0.00821 -3.07045 D29 1.01483 0.00011 0.00741 0.00229 0.00970 1.02453 D30 -1.13218 0.00010 0.01046 -0.00211 0.00835 -1.12383 D31 1.09724 0.00007 0.00296 -0.00651 -0.00355 1.09369 D32 -0.99176 0.00004 0.00223 -0.00553 -0.00330 -0.99506 D33 -3.10080 0.00007 0.00258 -0.00585 -0.00327 -3.10406 D34 -1.09237 -0.00001 -0.00183 0.00026 -0.00156 -1.09394 D35 3.10181 -0.00003 -0.00256 0.00125 -0.00131 3.10050 D36 0.99278 -0.00001 -0.00220 0.00093 -0.00127 0.99150 D37 -3.03384 -0.00009 -0.00089 -0.00143 -0.00232 -3.03616 D38 1.16035 -0.00011 -0.00162 -0.00045 -0.00206 1.15828 D39 -0.94869 -0.00009 -0.00126 -0.00077 -0.00203 -0.95072 D40 1.06411 -0.00008 -0.00392 -0.00506 -0.00898 1.05513 D41 3.11655 -0.00017 -0.00346 -0.00644 -0.00990 3.10665 D42 -1.11786 -0.00003 -0.00189 -0.00778 -0.00967 -1.12754 D43 -1.87975 0.00049 -0.00802 0.06922 0.06120 -1.81855 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.219069 0.001800 NO RMS Displacement 0.036061 0.001200 NO Predicted change in Energy=-1.334519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.679347 -2.564715 0.021236 2 6 0 -2.177554 -1.624896 -0.208660 3 1 0 -2.443124 -1.626158 -1.265763 4 1 0 -3.091086 -1.562005 0.378313 5 6 0 -1.253998 -0.461906 0.107835 6 1 0 -1.011246 -0.458415 1.172722 7 6 0 0.021958 -0.526235 -0.724617 8 1 0 -0.246484 -0.371232 -1.771152 9 1 0 0.439970 -1.530863 -0.643254 10 6 0 1.118136 0.462831 -0.369171 11 1 0 0.736092 1.479745 -0.364525 12 6 0 2.334351 0.345466 -1.261451 13 1 0 2.054212 0.576572 -2.288021 14 1 0 2.736398 -0.665639 -1.229046 15 1 0 3.109882 1.043197 -0.951511 16 8 0 -2.029711 0.702780 -0.174395 17 8 0 -1.409959 1.838941 0.417850 18 1 0 -1.974545 1.993518 1.179714 19 8 0 1.516228 0.294621 1.032120 20 8 0 1.978118 -0.890862 1.287277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088265 0.000000 3 H 1.766525 1.089952 0.000000 4 H 1.768032 1.087673 1.768320 0.000000 5 C 2.147143 1.518443 2.157840 2.158302 0.000000 6 H 2.491742 2.151550 3.059429 2.484900 1.092211 7 C 2.757922 2.512194 2.753052 3.461260 1.524854 8 H 3.174447 2.782460 2.579823 3.758976 2.133987 9 H 2.449877 2.655023 2.951073 3.675993 2.139236 10 C 4.140575 3.904605 4.224964 4.730353 2.590307 11 H 4.726607 4.260566 4.535006 4.944830 2.820211 12 C 5.120957 5.034678 5.168325 5.980187 3.924671 13 H 5.398130 5.203657 5.111072 6.177130 4.214595 14 H 4.966739 5.109626 5.267959 6.111190 4.213314 15 H 6.074535 5.968879 6.169285 6.856202 4.736137 16 O 3.292043 2.332618 2.604985 2.561495 1.427542 17 O 4.429679 3.602760 3.988595 3.793967 2.326871 18 H 4.712398 3.880943 4.393401 3.811909 2.774386 19 O 4.405609 4.343744 4.964487 5.010177 3.016752 20 O 4.216835 4.477303 5.158106 5.193600 3.467227 6 7 8 9 10 6 H 0.000000 7 C 2.161483 0.000000 8 H 3.042837 1.091477 0.000000 9 H 2.560067 1.091161 1.757304 0.000000 10 C 2.785749 1.518618 2.126828 2.123640 0.000000 11 H 3.028660 2.159539 2.523920 3.037950 1.086321 12 C 4.214789 2.528876 2.726565 2.737053 1.512983 13 H 4.737613 2.791142 2.541395 3.122870 2.138027 14 H 4.456037 2.764429 3.046003 2.522964 2.152116 15 H 4.873489 3.471292 3.733311 3.721456 2.154761 16 O 2.049479 2.454092 2.623554 3.362784 3.162981 17 O 2.450846 2.991601 3.321185 3.987952 2.984015 18 H 2.634382 3.736530 4.157626 4.644821 3.782422 19 O 2.641015 2.448014 3.377699 2.701408 1.466420 20 O 3.022654 2.829706 3.817441 2.549991 2.305619 11 12 13 14 15 11 H 0.000000 12 C 2.155341 0.000000 13 H 2.500599 1.088914 0.000000 14 H 3.057988 1.088589 1.769151 0.000000 15 H 2.483949 1.088274 1.765910 1.771055 0.000000 16 O 2.879148 4.511585 4.600192 5.069581 5.209146 17 O 2.312287 4.366964 4.573379 5.116392 4.789292 18 H 3.161675 5.219382 5.501255 5.921674 5.594338 19 O 1.990917 2.435647 3.375242 2.742952 2.652336 20 O 3.144973 2.855070 3.865477 2.637725 3.167593 16 17 18 19 20 16 O 0.000000 17 O 1.423274 0.000000 18 H 1.871539 0.960774 0.000000 19 O 3.767752 3.365237 3.885039 0.000000 20 O 4.553995 4.436980 4.894360 1.297620 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.718493 -2.541554 -0.169394 2 6 0 2.198805 -1.607557 0.115686 3 1 0 2.464038 -1.665561 1.171281 4 1 0 3.111161 -1.493304 -0.465335 5 6 0 1.253558 -0.445658 -0.133650 6 1 0 1.011099 -0.384544 -1.196855 7 6 0 -0.021204 -0.582507 0.691839 8 1 0 0.243953 -0.483870 1.746014 9 1 0 -0.420156 -1.588358 0.551367 10 6 0 -1.135748 0.404822 0.393221 11 1 0 -0.772964 1.427282 0.448498 12 6 0 -2.349797 0.212666 1.275423 13 1 0 -2.074374 0.388650 2.314127 14 1 0 -2.732679 -0.802209 1.183469 15 1 0 -3.138266 0.912587 1.005669 16 8 0 2.007066 0.714950 0.217191 17 8 0 1.366157 1.871896 -0.308566 18 1 0 1.927951 2.081309 -1.059313 19 8 0 -1.530179 0.311283 -1.016057 20 8 0 -1.969537 -0.865757 -1.340648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2021788 1.0325173 0.9367889 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.5142640513 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.5023510223 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.006258 -0.002188 -0.010606 Ang= -1.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865343711 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 0.000304085 -0.000212699 0.000149930 2 6 0.000093917 0.000729326 -0.000170983 3 1 -0.000154731 -0.000008746 -0.000351908 4 1 -0.000345388 0.000061368 0.000228792 5 6 0.000814652 0.000079326 0.000450732 6 1 0.000174389 -0.000387619 0.000608085 7 6 0.000117521 -0.000266640 -0.000017851 8 1 -0.000033378 0.000102675 -0.000475972 9 1 0.000138371 -0.000425958 0.000069155 10 6 0.000057989 0.000351029 -0.000085409 11 1 0.000123421 -0.000103683 0.000074311 12 6 0.000037540 -0.000453362 0.000142426 13 1 -0.000121160 0.000081552 -0.000380181 14 1 0.000284915 -0.000409935 -0.000020832 15 1 0.000224283 0.000255355 0.000171077 16 8 -0.001456488 -0.000099468 -0.000696405 17 8 0.000984507 0.000256126 -0.000825451 18 1 -0.001085270 0.000042883 0.001207223 19 8 -0.000818188 0.002586181 0.000041925 20 8 0.000659013 -0.002177714 -0.000118662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586181 RMS 0.000625547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201141 RMS 0.000487054 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= -8.67D-05 DEPred=-1.33D-04 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 7.2301D-01 4.2511D-01 Trust test= 6.50D-01 RLast= 1.42D-01 DXMaxT set to 4.30D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00285 0.00378 0.00383 0.00457 0.00472 Eigenvalues --- 0.00563 0.01477 0.03288 0.04024 0.04346 Eigenvalues --- 0.04636 0.04813 0.05165 0.05598 0.05640 Eigenvalues --- 0.05698 0.05800 0.07732 0.07901 0.08946 Eigenvalues --- 0.12543 0.15489 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16112 0.17077 0.18270 Eigenvalues --- 0.19713 0.19888 0.23517 0.25627 0.27159 Eigenvalues --- 0.28828 0.29424 0.30077 0.31290 0.33944 Eigenvalues --- 0.33984 0.34063 0.34129 0.34179 0.34227 Eigenvalues --- 0.34264 0.34299 0.34512 0.35158 0.35462 Eigenvalues --- 0.37432 0.43310 0.53450 0.60778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.85972900D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69861 0.30139 Iteration 1 RMS(Cart)= 0.01391660 RMS(Int)= 0.00007128 Iteration 2 RMS(Cart)= 0.00010097 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00035 -0.00020 0.00114 0.00094 2.05746 R2 2.05971 0.00038 -0.00032 0.00134 0.00102 2.06073 R3 2.05541 0.00042 -0.00025 0.00130 0.00105 2.05645 R4 2.86944 -0.00034 -0.00079 0.00082 0.00002 2.86947 R5 2.06398 0.00063 -0.00040 0.00178 0.00138 2.06536 R6 2.88156 0.00091 -0.00019 0.00208 0.00189 2.88344 R7 2.69766 0.00107 0.00060 0.00102 0.00162 2.69929 R8 2.06259 0.00048 -0.00025 0.00141 0.00116 2.06375 R9 2.06199 0.00045 -0.00032 0.00148 0.00116 2.06315 R10 2.86977 0.00036 -0.00063 0.00175 0.00112 2.87089 R11 2.05285 -0.00014 -0.00062 0.00096 0.00034 2.05319 R12 2.85912 0.00044 -0.00085 0.00231 0.00146 2.86058 R13 2.77113 -0.00016 0.00067 -0.00071 -0.00004 2.77109 R14 2.05775 0.00041 -0.00023 0.00129 0.00105 2.05880 R15 2.05713 0.00049 -0.00028 0.00145 0.00116 2.05830 R16 2.05654 0.00037 -0.00026 0.00123 0.00098 2.05752 R17 2.68960 0.00035 0.00164 -0.00049 0.00116 2.69075 R18 1.81560 0.00160 -0.00048 0.00296 0.00248 1.81808 R19 2.45215 0.00220 0.00047 0.00240 0.00287 2.45502 A1 1.89170 0.00009 0.00019 0.00015 0.00034 1.89204 A2 1.89698 0.00012 0.00011 0.00005 0.00016 1.89715 A3 1.91660 -0.00027 -0.00024 -0.00078 -0.00101 1.91559 A4 1.89528 -0.00003 0.00033 -0.00047 -0.00014 1.89514 A5 1.92969 0.00012 -0.00020 0.00103 0.00083 1.93051 A6 1.93272 -0.00003 -0.00017 0.00001 -0.00016 1.93256 A7 1.91862 0.00018 -0.00066 -0.00040 -0.00105 1.91756 A8 1.94212 -0.00051 -0.00132 -0.00039 -0.00171 1.94041 A9 1.82675 -0.00100 -0.00170 -0.00213 -0.00383 1.82292 A10 1.92455 -0.00003 0.00093 0.00002 0.00095 1.92550 A11 1.88696 0.00006 0.00042 0.00217 0.00259 1.88955 A12 1.96187 0.00127 0.00219 0.00069 0.00289 1.96476 A13 1.88773 -0.00013 0.00037 0.00075 0.00112 1.88885 A14 1.89515 -0.00047 -0.00088 -0.00076 -0.00164 1.89350 A15 2.03616 0.00105 0.00135 0.00009 0.00144 2.03760 A16 1.87178 0.00016 -0.00010 -0.00014 -0.00024 1.87154 A17 1.88542 -0.00034 0.00080 -0.00100 -0.00020 1.88522 A18 1.88144 -0.00032 -0.00163 0.00104 -0.00060 1.88084 A19 1.93567 0.00016 0.00036 0.00132 0.00168 1.93735 A20 1.97326 -0.00023 0.00007 -0.00101 -0.00094 1.97231 A21 1.92294 0.00001 -0.00018 -0.00107 -0.00126 1.92168 A22 1.93675 0.00016 0.00008 0.00176 0.00184 1.93859 A23 1.77089 -0.00003 -0.00011 0.00003 -0.00009 1.77081 A24 1.91392 -0.00004 -0.00024 -0.00095 -0.00120 1.91273 A25 1.90998 -0.00002 -0.00014 0.00019 0.00005 1.91003 A26 1.92984 0.00019 -0.00010 0.00099 0.00090 1.93074 A27 1.93387 -0.00015 -0.00027 -0.00038 -0.00065 1.93322 A28 1.89675 -0.00004 0.00019 -0.00017 0.00001 1.89676 A29 1.89205 0.00006 0.00014 -0.00016 -0.00002 1.89203 A30 1.90057 -0.00003 0.00020 -0.00050 -0.00030 1.90027 A31 1.90965 0.00041 0.00047 -0.00119 -0.00072 1.90892 A32 1.77472 -0.00048 -0.00141 -0.00105 -0.00246 1.77226 A33 1.97070 -0.00144 -0.00033 -0.00376 -0.00408 1.96661 D1 -1.07536 -0.00002 -0.00010 0.00036 0.00025 -1.07511 D2 1.06185 -0.00028 -0.00026 -0.00016 -0.00042 1.06143 D3 -3.09813 0.00036 0.00061 -0.00085 -0.00024 -3.09837 D4 3.12121 -0.00004 -0.00005 0.00001 -0.00004 3.12117 D5 -1.02476 -0.00030 -0.00021 -0.00050 -0.00071 -1.02547 D6 1.09844 0.00034 0.00066 -0.00119 -0.00053 1.09791 D7 1.01972 -0.00007 -0.00022 -0.00008 -0.00030 1.01942 D8 -3.12625 -0.00033 -0.00039 -0.00059 -0.00097 -3.12722 D9 -1.00305 0.00031 0.00049 -0.00128 -0.00079 -1.00384 D10 1.15980 -0.00028 0.00924 -0.00906 0.00018 1.15998 D11 -0.86598 -0.00015 0.00963 -0.00889 0.00074 -0.86524 D12 -2.99501 -0.00009 0.01154 -0.00972 0.00182 -2.99319 D13 -2.98960 -0.00042 0.00815 -0.00981 -0.00166 -2.99127 D14 1.26781 -0.00029 0.00854 -0.00965 -0.00111 1.26670 D15 -0.86123 -0.00023 0.01045 -0.01047 -0.00002 -0.86125 D16 -0.88272 0.00050 0.01084 -0.00657 0.00427 -0.87844 D17 -2.90850 0.00063 0.01123 -0.00640 0.00483 -2.90366 D18 1.24566 0.00069 0.01315 -0.00723 0.00592 1.25157 D19 2.86944 -0.00033 -0.01092 -0.00275 -0.01367 2.85577 D20 0.82479 -0.00006 -0.00950 -0.00223 -0.01173 0.81307 D21 -1.30358 -0.00088 -0.01240 -0.00420 -0.01659 -1.32018 D22 -0.93426 -0.00020 -0.00400 -0.00985 -0.01384 -0.94810 D23 -3.12247 -0.00036 -0.00445 -0.01246 -0.01690 -3.13937 D24 1.01236 -0.00014 -0.00404 -0.00969 -0.01373 0.99863 D25 1.19532 0.00010 -0.00192 -0.00959 -0.01151 1.18381 D26 -0.99288 -0.00006 -0.00237 -0.01220 -0.01457 -1.00746 D27 -3.14124 0.00015 -0.00197 -0.00943 -0.01140 3.13054 D28 -3.07045 -0.00006 -0.00247 -0.00973 -0.01221 -3.08266 D29 1.02453 -0.00022 -0.00292 -0.01234 -0.01527 1.00926 D30 -1.12383 -0.00001 -0.00252 -0.00958 -0.01209 -1.13592 D31 1.09369 0.00013 0.00107 -0.00010 0.00097 1.09466 D32 -0.99506 0.00008 0.00099 -0.00062 0.00037 -0.99469 D33 -3.10406 0.00010 0.00098 -0.00040 0.00058 -3.10348 D34 -1.09394 -0.00002 0.00047 -0.00247 -0.00200 -1.09594 D35 3.10050 -0.00008 0.00039 -0.00300 -0.00260 3.09790 D36 0.99150 -0.00006 0.00038 -0.00278 -0.00240 0.98911 D37 -3.03616 -0.00005 0.00070 -0.00292 -0.00222 -3.03837 D38 1.15828 -0.00010 0.00062 -0.00344 -0.00282 1.15546 D39 -0.95072 -0.00008 0.00061 -0.00322 -0.00261 -0.95333 D40 1.05513 -0.00019 0.00271 -0.00880 -0.00610 1.04903 D41 3.10665 -0.00002 0.00298 -0.00773 -0.00475 3.10190 D42 -1.12754 0.00012 0.00292 -0.00610 -0.00319 -1.13073 D43 -1.81855 0.00002 -0.01844 0.03421 0.01577 -1.80278 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.043806 0.001800 NO RMS Displacement 0.013909 0.001200 NO Predicted change in Energy=-4.190804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.671158 -2.560988 0.018301 2 6 0 -2.173495 -1.622005 -0.208352 3 1 0 -2.443355 -1.622167 -1.264926 4 1 0 -3.085433 -1.562733 0.382490 5 6 0 -1.251717 -0.457471 0.107706 6 1 0 -1.005804 -0.456809 1.172621 7 6 0 0.021936 -0.519442 -0.730265 8 1 0 -0.249648 -0.363341 -1.776467 9 1 0 0.439844 -1.524961 -0.651177 10 6 0 1.121019 0.468355 -0.377739 11 1 0 0.744686 1.487590 -0.382265 12 6 0 2.342207 0.335122 -1.262276 13 1 0 2.069218 0.558042 -2.293164 14 1 0 2.739327 -0.678138 -1.217939 15 1 0 3.119899 1.032078 -0.954198 16 8 0 -2.035718 0.703469 -0.171391 17 8 0 -1.429628 1.839888 0.435781 18 1 0 -1.994875 1.972713 1.202895 19 8 0 1.511288 0.308117 1.026659 20 8 0 1.959700 -0.882578 1.289206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088763 0.000000 3 H 1.767582 1.090491 0.000000 4 H 1.768989 1.088228 1.769117 0.000000 5 C 2.146791 1.518456 2.158851 2.158617 0.000000 6 H 2.490526 2.151342 3.060432 2.484398 1.092940 7 C 2.755872 2.511564 2.753093 3.461564 1.525853 8 H 3.173568 2.782877 2.580439 3.760494 2.136144 9 H 2.444971 2.652368 2.949402 3.673891 2.139350 10 C 4.138842 3.905396 4.226362 4.732600 2.592814 11 H 4.731568 4.267974 4.540185 4.955717 2.830010 12 C 5.112184 5.033157 5.170357 5.980501 3.927002 13 H 5.390884 5.205733 5.116043 6.182818 4.221854 14 H 4.952352 5.103526 5.268168 6.105057 4.211231 15 H 6.067133 5.968288 6.171820 6.857545 4.738926 16 O 3.290223 2.329844 2.602032 2.558194 1.428402 17 O 4.427227 3.599020 3.988216 3.784490 2.327475 18 H 4.697074 3.865943 4.383427 3.789691 2.767222 19 O 4.401876 4.339153 4.961507 5.004486 3.010780 20 O 4.197069 4.457885 5.143683 5.170891 3.448168 6 7 8 9 10 6 H 0.000000 7 C 2.163596 0.000000 8 H 3.045920 1.092092 0.000000 9 H 2.560681 1.091774 1.758135 0.000000 10 C 2.789788 1.519210 2.127648 2.124164 0.000000 11 H 3.043447 2.161399 2.521596 3.039852 1.086502 12 C 4.214861 2.529224 2.733122 2.729896 1.513756 13 H 4.743137 2.791951 2.548149 3.112857 2.139154 14 H 4.448569 2.765362 3.056963 2.515144 2.153904 15 H 4.874584 3.471993 3.738605 3.716579 2.155368 16 O 2.052640 2.458005 2.627622 3.365189 3.172198 17 O 2.448954 3.005517 3.337755 3.999826 3.008108 18 H 2.623309 3.743724 4.168881 4.647490 3.803984 19 O 2.634799 2.447407 3.377760 2.706159 1.466397 20 O 2.998181 2.822244 3.814339 2.547097 2.303717 11 12 13 14 15 11 H 0.000000 12 C 2.157469 0.000000 13 H 2.503993 1.089471 0.000000 14 H 3.060608 1.089205 1.770112 0.000000 15 H 2.485203 1.088790 1.766769 1.771788 0.000000 16 O 2.896542 4.526802 4.623155 5.079877 5.225051 17 O 2.349671 4.401642 4.618678 5.143484 4.825224 18 H 3.202073 5.250624 5.544419 5.941390 5.630166 19 O 1.990954 2.435237 3.375644 2.742079 2.652459 20 O 3.144482 2.852922 3.862739 2.633512 3.169357 16 17 18 19 20 16 O 0.000000 17 O 1.423886 0.000000 18 H 1.871179 0.962088 0.000000 19 O 3.764687 3.368151 3.885243 0.000000 20 O 4.540071 4.430316 4.878402 1.299138 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.702093 -2.541108 -0.208686 2 6 0 2.187185 -1.614612 0.094130 3 1 0 2.451478 -1.693200 1.149187 4 1 0 3.101060 -1.494078 -0.484267 5 6 0 1.247386 -0.444293 -0.135738 6 1 0 1.007071 -0.364157 -1.198914 7 6 0 -0.029393 -0.592895 0.686442 8 1 0 0.234019 -0.514881 1.743415 9 1 0 -0.429708 -1.595891 0.526074 10 6 0 -1.143269 0.401180 0.405210 11 1 0 -0.784367 1.423009 0.492049 12 6 0 -2.366623 0.178762 1.268571 13 1 0 -2.102863 0.324605 2.315523 14 1 0 -2.746203 -0.834333 1.142376 15 1 0 -3.154442 0.884767 1.010964 16 8 0 2.010044 0.703992 0.238595 17 8 0 1.387885 1.874353 -0.281620 18 1 0 1.954795 2.076293 -1.032250 19 8 0 -1.523404 0.345179 -1.009951 20 8 0 -1.950107 -0.828508 -1.367920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2018854 1.0310797 0.9372732 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.3220754820 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.3101555840 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010018 0.002360 0.001562 Ang= -1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865385185 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000030164 -0.000065486 0.000011635 2 6 0.000081643 0.000027450 -0.000079578 3 1 -0.000019964 0.000016812 -0.000001784 4 1 -0.000016359 0.000033525 0.000031813 5 6 0.000118916 -0.000106603 -0.000065411 6 1 0.000027502 -0.000068494 0.000013924 7 6 -0.000007392 -0.000060240 -0.000090021 8 1 -0.000023168 0.000069959 -0.000049180 9 1 -0.000054275 0.000006203 0.000056035 10 6 -0.000131460 -0.000111797 0.000190279 11 1 -0.000059659 -0.000003500 -0.000052515 12 6 -0.000019022 -0.000048840 -0.000006083 13 1 -0.000016867 0.000000032 -0.000056751 14 1 -0.000023433 -0.000015052 0.000043318 15 1 0.000002856 0.000054119 0.000028414 16 8 -0.000157979 -0.000067446 -0.000106343 17 8 0.000284948 0.000115251 -0.000152299 18 1 -0.000148446 0.000112195 0.000238980 19 8 -0.000198232 0.000973794 -0.000104270 20 8 0.000330228 -0.000861881 0.000149836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973794 RMS 0.000195421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933928 RMS 0.000122675 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= -4.15D-05 DEPred=-4.19D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 7.2301D-01 1.5949D-01 Trust test= 9.90D-01 RLast= 5.32D-02 DXMaxT set to 4.30D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00264 0.00375 0.00381 0.00457 0.00522 Eigenvalues --- 0.00570 0.01516 0.03285 0.04090 0.04355 Eigenvalues --- 0.04660 0.04811 0.05200 0.05600 0.05638 Eigenvalues --- 0.05699 0.05798 0.07739 0.07945 0.08962 Eigenvalues --- 0.12496 0.15575 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16062 0.16121 0.17024 0.18304 Eigenvalues --- 0.19667 0.19875 0.23608 0.26180 0.27614 Eigenvalues --- 0.29373 0.29852 0.30728 0.32067 0.33899 Eigenvalues --- 0.33986 0.34092 0.34117 0.34188 0.34213 Eigenvalues --- 0.34244 0.34299 0.34663 0.35021 0.35713 Eigenvalues --- 0.37847 0.43978 0.51523 0.57748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.54112412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03426 0.00496 -0.03922 Iteration 1 RMS(Cart)= 0.00645600 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00007 0.00006 0.00025 0.00031 2.05777 R2 2.06073 0.00001 0.00008 0.00004 0.00012 2.06085 R3 2.05645 0.00003 0.00007 0.00014 0.00021 2.05666 R4 2.86947 -0.00005 0.00010 -0.00037 -0.00026 2.86920 R5 2.06536 0.00002 0.00010 0.00014 0.00024 2.06560 R6 2.88344 -0.00023 0.00009 -0.00058 -0.00049 2.88296 R7 2.69929 0.00015 -0.00002 0.00062 0.00060 2.69989 R8 2.06375 0.00006 0.00007 0.00024 0.00032 2.06407 R9 2.06315 -0.00002 0.00008 -0.00003 0.00005 2.06321 R10 2.87089 -0.00005 0.00012 -0.00016 -0.00004 2.87085 R11 2.05319 0.00002 0.00009 -0.00007 0.00002 2.05321 R12 2.86058 -0.00005 0.00016 -0.00017 -0.00001 2.86057 R13 2.77109 0.00007 -0.00009 0.00020 0.00011 2.77120 R14 2.05880 0.00006 0.00007 0.00021 0.00028 2.05908 R15 2.05830 0.00001 0.00008 0.00008 0.00015 2.05845 R16 2.05752 0.00004 0.00007 0.00016 0.00023 2.05774 R17 2.69075 0.00028 -0.00017 0.00091 0.00074 2.69149 R18 1.81808 0.00029 0.00015 0.00070 0.00084 1.81893 R19 2.45502 0.00093 0.00004 0.00179 0.00182 2.45684 A1 1.89204 0.00000 -0.00001 0.00026 0.00025 1.89229 A2 1.89715 0.00002 -0.00001 0.00013 0.00012 1.89727 A3 1.91559 0.00002 0.00000 0.00006 0.00005 1.91564 A4 1.89514 0.00001 -0.00005 -0.00001 -0.00006 1.89508 A5 1.93051 0.00000 0.00005 0.00006 0.00012 1.93063 A6 1.93256 -0.00006 0.00002 -0.00049 -0.00047 1.93209 A7 1.91756 -0.00001 0.00005 -0.00023 -0.00018 1.91739 A8 1.94041 0.00003 0.00011 -0.00041 -0.00030 1.94012 A9 1.82292 0.00006 0.00009 -0.00027 -0.00018 1.82274 A10 1.92550 -0.00002 -0.00009 -0.00023 -0.00032 1.92518 A11 1.88955 0.00003 0.00003 0.00078 0.00081 1.89036 A12 1.96476 -0.00008 -0.00019 0.00038 0.00019 1.96495 A13 1.88885 0.00007 -0.00001 0.00016 0.00014 1.88900 A14 1.89350 0.00000 0.00006 -0.00047 -0.00041 1.89309 A15 2.03760 -0.00020 -0.00013 -0.00051 -0.00063 2.03697 A16 1.87154 0.00000 0.00000 0.00069 0.00069 1.87223 A17 1.88522 0.00000 -0.00011 -0.00041 -0.00052 1.88470 A18 1.88084 0.00013 0.00019 0.00065 0.00084 1.88168 A19 1.93735 -0.00007 0.00001 -0.00079 -0.00078 1.93657 A20 1.97231 -0.00009 -0.00004 -0.00060 -0.00064 1.97167 A21 1.92168 0.00023 -0.00002 0.00162 0.00160 1.92328 A22 1.93859 0.00008 0.00005 0.00005 0.00010 1.93869 A23 1.77081 -0.00001 0.00001 0.00032 0.00033 1.77114 A24 1.91273 -0.00011 -0.00001 -0.00048 -0.00049 1.91224 A25 1.91003 0.00002 0.00002 0.00015 0.00017 1.91020 A26 1.93074 -0.00006 0.00004 -0.00035 -0.00031 1.93043 A27 1.93322 -0.00004 0.00001 -0.00039 -0.00037 1.93285 A28 1.89676 0.00002 -0.00002 0.00022 0.00019 1.89695 A29 1.89203 0.00002 -0.00002 0.00017 0.00016 1.89219 A30 1.90027 0.00005 -0.00004 0.00022 0.00018 1.90045 A31 1.90892 -0.00002 -0.00009 0.00024 0.00015 1.90908 A32 1.77226 0.00013 0.00010 0.00057 0.00067 1.77293 A33 1.96661 -0.00009 -0.00010 -0.00075 -0.00084 1.96577 D1 -1.07511 0.00003 0.00002 -0.00087 -0.00085 -1.07595 D2 1.06143 0.00001 0.00002 -0.00160 -0.00158 1.05985 D3 -3.09837 -0.00003 -0.00009 -0.00153 -0.00161 -3.09998 D4 3.12117 0.00001 0.00001 -0.00127 -0.00126 3.11991 D5 -1.02547 -0.00001 0.00000 -0.00200 -0.00199 -1.02747 D6 1.09791 -0.00006 -0.00010 -0.00193 -0.00203 1.09588 D7 1.01942 0.00003 0.00002 -0.00098 -0.00096 1.01847 D8 -3.12722 0.00001 0.00002 -0.00171 -0.00169 -3.12891 D9 -1.00384 -0.00004 -0.00009 -0.00163 -0.00173 -1.00557 D10 1.15998 0.00003 -0.00120 -0.00536 -0.00656 1.15342 D11 -0.86524 -0.00001 -0.00123 -0.00601 -0.00723 -0.87247 D12 -2.99319 -0.00004 -0.00144 -0.00613 -0.00757 -3.00076 D13 -2.99127 0.00002 -0.00112 -0.00609 -0.00721 -2.99847 D14 1.26670 -0.00002 -0.00115 -0.00674 -0.00788 1.25882 D15 -0.86125 -0.00005 -0.00136 -0.00686 -0.00822 -0.86947 D16 -0.87844 -0.00001 -0.00126 -0.00500 -0.00626 -0.88471 D17 -2.90366 -0.00005 -0.00130 -0.00564 -0.00694 -2.91060 D18 1.25157 -0.00008 -0.00151 -0.00577 -0.00728 1.24430 D19 2.85577 0.00007 0.00095 0.00194 0.00289 2.85866 D20 0.81307 0.00004 0.00083 0.00198 0.00281 0.81588 D21 -1.32018 0.00010 0.00104 0.00148 0.00252 -1.31765 D22 -0.94810 -0.00004 0.00005 -0.00454 -0.00450 -0.95260 D23 -3.13937 -0.00001 0.00000 -0.00352 -0.00352 3.14029 D24 0.99863 0.00003 0.00006 -0.00368 -0.00363 0.99500 D25 1.18381 -0.00007 -0.00014 -0.00502 -0.00516 1.17865 D26 -1.00746 -0.00005 -0.00019 -0.00400 -0.00419 -1.01164 D27 3.13054 0.00000 -0.00013 -0.00416 -0.00429 3.12625 D28 -3.08266 0.00000 -0.00010 -0.00409 -0.00419 -3.08685 D29 1.00926 0.00002 -0.00014 -0.00307 -0.00321 1.00605 D30 -1.13592 0.00007 -0.00009 -0.00323 -0.00332 -1.13924 D31 1.09466 -0.00010 -0.00011 -0.00319 -0.00330 1.09136 D32 -0.99469 -0.00010 -0.00012 -0.00334 -0.00345 -0.99814 D33 -3.10348 -0.00009 -0.00011 -0.00312 -0.00323 -3.10671 D34 -1.09594 0.00001 -0.00013 -0.00172 -0.00185 -1.09778 D35 3.09790 0.00001 -0.00014 -0.00186 -0.00200 3.09590 D36 0.98911 0.00002 -0.00013 -0.00165 -0.00178 0.98733 D37 -3.03837 0.00005 -0.00017 -0.00187 -0.00203 -3.04041 D38 1.15546 0.00005 -0.00018 -0.00201 -0.00219 1.15328 D39 -0.95333 0.00006 -0.00017 -0.00179 -0.00196 -0.95529 D40 1.04903 0.00000 -0.00056 0.00184 0.00128 1.05032 D41 3.10190 0.00000 -0.00055 0.00179 0.00124 3.10314 D42 -1.13073 0.00003 -0.00049 0.00181 0.00133 -1.12940 D43 -1.80278 -0.00005 0.00294 -0.01019 -0.00725 -1.81004 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.021703 0.001800 NO RMS Displacement 0.006457 0.001200 NO Predicted change in Energy=-3.519675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.673876 -2.562615 0.008592 2 6 0 -2.175002 -1.621447 -0.212393 3 1 0 -2.446829 -1.615460 -1.268511 4 1 0 -3.085847 -1.563394 0.380458 5 6 0 -1.250904 -0.460234 0.108406 6 1 0 -1.004207 -0.465244 1.173258 7 6 0 0.022046 -0.521507 -0.730212 8 1 0 -0.250358 -0.367134 -1.776632 9 1 0 0.441463 -1.526282 -0.649279 10 6 0 1.118892 0.469529 -0.379903 11 1 0 0.740469 1.487952 -0.390874 12 6 0 2.341613 0.333536 -1.261889 13 1 0 2.069410 0.548032 -2.294927 14 1 0 2.741644 -0.678268 -1.209258 15 1 0 3.116649 1.035282 -0.957589 16 8 0 -2.033005 0.703572 -0.165661 17 8 0 -1.422620 1.837364 0.443030 18 1 0 -1.989521 1.974208 1.208776 19 8 0 1.508103 0.317947 1.025809 20 8 0 1.960171 -0.871093 1.294298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088926 0.000000 3 H 1.767923 1.090555 0.000000 4 H 1.769291 1.088338 1.769224 0.000000 5 C 2.146828 1.518316 2.158862 2.158238 0.000000 6 H 2.490756 2.151185 3.060456 2.483484 1.093066 7 C 2.754652 2.510981 2.753515 3.460942 1.525594 8 H 3.167580 2.779280 2.577012 3.758201 2.136148 9 H 2.445698 2.654396 2.955272 3.674732 2.138844 10 C 4.140577 3.905122 4.225064 4.731887 2.592072 11 H 4.732412 4.266168 4.534344 4.954428 2.830243 12 C 5.111356 5.032217 5.169893 5.979378 3.926061 13 H 5.384655 5.201790 5.111813 6.180006 4.221030 14 H 4.952851 5.104580 5.272769 6.104940 4.210014 15 H 6.068567 5.967839 6.170526 6.856708 4.737978 16 O 3.290488 2.329819 2.601045 2.558487 1.428720 17 O 4.428508 3.599865 3.987526 3.786211 2.328179 18 H 4.703492 3.870770 4.385407 3.795085 2.771801 19 O 4.411049 4.342771 4.964217 5.006026 3.009869 20 O 4.209582 4.464617 5.152059 5.174619 3.447628 6 7 8 9 10 6 H 0.000000 7 C 2.163229 0.000000 8 H 3.046270 1.092259 0.000000 9 H 2.556835 1.091803 1.758740 0.000000 10 C 2.791713 1.519190 2.127369 2.124790 0.000000 11 H 3.050472 2.160834 2.518612 3.040030 1.086513 12 C 4.214558 2.528669 2.733900 2.728513 1.513750 13 H 4.743643 2.789971 2.547053 3.108238 2.139384 14 H 4.444453 2.765912 3.061175 2.514664 2.153739 15 H 4.875812 3.471579 3.738227 3.716623 2.155187 16 O 2.053597 2.458205 2.630488 3.365877 3.167828 17 O 2.451593 3.004634 3.340794 3.997757 3.001245 18 H 2.631166 3.746288 4.173635 4.649246 3.801341 19 O 2.635684 2.448807 3.378638 2.710133 1.466454 20 O 2.994478 2.824389 3.817200 2.552104 2.303902 11 12 13 14 15 11 H 0.000000 12 C 2.157545 0.000000 13 H 2.504984 1.089619 0.000000 14 H 3.060549 1.089285 1.770420 0.000000 15 H 2.484413 1.088912 1.767087 1.772067 0.000000 16 O 2.891044 4.525033 4.624692 5.078962 5.220740 17 O 2.344448 4.397464 4.620936 5.138049 4.817679 18 H 3.201277 5.249258 5.548408 5.938556 5.625629 19 O 1.991272 2.434860 3.375691 2.740364 2.652519 20 O 3.145245 2.851441 3.861137 2.629767 3.169022 16 17 18 19 20 16 O 0.000000 17 O 1.424275 0.000000 18 H 1.872294 0.962534 0.000000 19 O 3.756029 3.352222 3.874281 0.000000 20 O 4.533928 4.416296 4.868585 1.300103 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.713032 -2.536775 -0.233488 2 6 0 2.193996 -1.610529 0.077159 3 1 0 2.460075 -1.697083 1.131208 4 1 0 3.106606 -1.480072 -0.501292 5 6 0 1.248483 -0.442834 -0.141421 6 1 0 1.007555 -0.354008 -1.203898 7 6 0 -0.027385 -0.606318 0.678866 8 1 0 0.236345 -0.544242 1.736988 9 1 0 -0.426120 -1.607264 0.502365 10 6 0 -1.142037 0.391330 0.413935 11 1 0 -0.784194 1.411543 0.521747 12 6 0 -2.366416 0.150424 1.270848 13 1 0 -2.104024 0.273587 2.321206 14 1 0 -2.745777 -0.859763 1.122015 15 1 0 -3.153765 0.862093 1.027258 16 8 0 2.005614 0.705612 0.244668 17 8 0 1.375814 1.878790 -0.260867 18 1 0 1.943885 2.096992 -1.006625 19 8 0 -1.520710 0.363033 -1.002502 20 8 0 -1.947401 -0.804616 -1.383025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2019906 1.0320804 0.9389607 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.4158371873 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.4039147676 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007345 -0.000004 -0.001219 Ang= -0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865387622 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000031359 0.000025230 -0.000013218 2 6 -0.000051759 -0.000027700 -0.000011181 3 1 0.000007101 0.000005350 0.000041334 4 1 0.000024839 -0.000020657 -0.000015746 5 6 0.000045915 -0.000003609 -0.000006260 6 1 -0.000030926 0.000040921 -0.000064887 7 6 -0.000001478 0.000024972 0.000024555 8 1 0.000036602 0.000024583 0.000040514 9 1 -0.000046975 0.000023818 0.000020635 10 6 0.000031447 -0.000058218 0.000109549 11 1 -0.000007435 -0.000010168 -0.000009757 12 6 0.000046656 0.000035736 -0.000040324 13 1 0.000017290 -0.000016426 0.000037304 14 1 -0.000032682 0.000054158 0.000004758 15 1 -0.000021192 -0.000015248 -0.000027662 16 8 -0.000007636 -0.000056973 0.000042741 17 8 -0.000038856 0.000051633 0.000121280 18 1 0.000077741 -0.000084815 -0.000144689 19 8 -0.000018315 0.000074460 -0.000141164 20 8 0.000001020 -0.000067047 0.000032217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144689 RMS 0.000049013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174391 RMS 0.000036769 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= -2.44D-06 DEPred=-3.52D-06 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 7.2301D-01 8.4612D-02 Trust test= 6.93D-01 RLast= 2.82D-02 DXMaxT set to 4.30D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00371 0.00384 0.00451 0.00532 Eigenvalues --- 0.00610 0.01517 0.03274 0.04021 0.04391 Eigenvalues --- 0.04657 0.04812 0.05272 0.05598 0.05645 Eigenvalues --- 0.05698 0.05804 0.07731 0.07929 0.08947 Eigenvalues --- 0.12233 0.15543 0.15972 0.16000 0.16000 Eigenvalues --- 0.16014 0.16114 0.16125 0.17010 0.18289 Eigenvalues --- 0.19621 0.19989 0.23693 0.26689 0.27772 Eigenvalues --- 0.29410 0.29944 0.31449 0.32067 0.33903 Eigenvalues --- 0.34031 0.34043 0.34119 0.34175 0.34223 Eigenvalues --- 0.34241 0.34308 0.34508 0.35337 0.36390 Eigenvalues --- 0.37824 0.43967 0.54840 0.55283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.57895760D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92446 0.10231 -0.00380 -0.02297 Iteration 1 RMS(Cart)= 0.00217358 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 -0.00004 0.00002 -0.00008 -0.00006 2.05771 R2 2.06085 -0.00004 0.00004 -0.00013 -0.00009 2.06076 R3 2.05666 -0.00003 0.00003 -0.00007 -0.00004 2.05662 R4 2.86920 0.00004 0.00008 0.00003 0.00011 2.86931 R5 2.06560 -0.00007 0.00005 -0.00017 -0.00013 2.06547 R6 2.88296 -0.00002 0.00010 -0.00016 -0.00006 2.88289 R7 2.69989 -0.00009 -0.00005 -0.00008 -0.00013 2.69976 R8 2.06407 -0.00004 0.00003 -0.00009 -0.00007 2.06400 R9 2.06321 -0.00004 0.00005 -0.00014 -0.00008 2.06312 R10 2.87085 0.00000 0.00008 -0.00003 0.00005 2.87090 R11 2.05321 -0.00001 0.00006 -0.00008 -0.00002 2.05319 R12 2.86057 0.00002 0.00011 0.00001 0.00011 2.86068 R13 2.77120 -0.00011 -0.00006 -0.00027 -0.00033 2.77087 R14 2.05908 -0.00004 0.00002 -0.00010 -0.00007 2.05901 R15 2.05845 -0.00006 0.00004 -0.00017 -0.00013 2.05832 R16 2.05774 -0.00003 0.00003 -0.00008 -0.00005 2.05770 R17 2.69149 -0.00002 -0.00015 0.00007 -0.00008 2.69141 R18 1.81893 -0.00017 0.00004 -0.00021 -0.00017 1.81876 R19 2.45684 0.00007 -0.00010 0.00039 0.00030 2.45714 A1 1.89229 0.00000 -0.00002 0.00003 0.00001 1.89230 A2 1.89727 -0.00002 -0.00001 -0.00009 -0.00010 1.89717 A3 1.91564 0.00002 -0.00001 0.00015 0.00014 1.91578 A4 1.89508 0.00000 -0.00002 -0.00004 -0.00006 1.89502 A5 1.93063 -0.00001 0.00003 -0.00007 -0.00004 1.93059 A6 1.93209 0.00002 0.00004 0.00000 0.00005 1.93214 A7 1.91739 0.00000 0.00004 0.00003 0.00007 1.91745 A8 1.94012 0.00004 0.00008 0.00014 0.00021 1.94033 A9 1.82274 -0.00003 0.00004 -0.00020 -0.00016 1.82258 A10 1.92518 -0.00001 -0.00002 -0.00003 -0.00005 1.92513 A11 1.89036 -0.00001 -0.00002 -0.00023 -0.00025 1.89011 A12 1.96495 0.00000 -0.00010 0.00028 0.00017 1.96513 A13 1.88900 0.00000 -0.00001 0.00002 0.00001 1.88901 A14 1.89309 -0.00006 0.00005 -0.00043 -0.00037 1.89272 A15 2.03697 0.00009 -0.00002 0.00044 0.00042 2.03739 A16 1.87223 0.00002 -0.00005 0.00021 0.00016 1.87239 A17 1.88470 -0.00006 -0.00003 -0.00051 -0.00054 1.88417 A18 1.88168 0.00001 0.00004 0.00026 0.00031 1.88199 A19 1.93657 -0.00001 0.00008 -0.00042 -0.00034 1.93622 A20 1.97167 0.00001 0.00002 -0.00005 -0.00003 1.97165 A21 1.92328 0.00001 -0.00014 0.00057 0.00043 1.92372 A22 1.93869 -0.00001 0.00004 -0.00030 -0.00026 1.93843 A23 1.77114 0.00000 -0.00002 0.00015 0.00013 1.77127 A24 1.91224 0.00000 0.00002 0.00008 0.00010 1.91234 A25 1.91020 0.00001 0.00000 0.00008 0.00008 1.91028 A26 1.93043 -0.00003 0.00005 -0.00025 -0.00019 1.93024 A27 1.93285 0.00002 0.00003 0.00011 0.00014 1.93299 A28 1.89695 0.00000 -0.00003 -0.00002 -0.00005 1.89690 A29 1.89219 -0.00001 -0.00002 -0.00001 -0.00004 1.89215 A30 1.90045 0.00000 -0.00004 0.00010 0.00006 1.90051 A31 1.90908 -0.00008 -0.00007 -0.00001 -0.00008 1.90899 A32 1.77293 -0.00011 -0.00001 -0.00035 -0.00036 1.77257 A33 1.96577 0.00003 -0.00002 0.00012 0.00009 1.96586 D1 -1.07595 -0.00002 0.00008 -0.00121 -0.00113 -1.07709 D2 1.05985 0.00000 0.00013 -0.00114 -0.00101 1.05885 D3 -3.09998 0.00001 0.00007 -0.00085 -0.00078 -3.10077 D4 3.11991 -0.00002 0.00010 -0.00131 -0.00121 3.11870 D5 -1.02747 0.00000 0.00015 -0.00123 -0.00108 -1.02855 D6 1.09588 0.00001 0.00009 -0.00095 -0.00086 1.09502 D7 1.01847 -0.00002 0.00008 -0.00122 -0.00114 1.01733 D8 -3.12891 0.00000 0.00013 -0.00114 -0.00101 -3.12993 D9 -1.00557 0.00001 0.00007 -0.00086 -0.00079 -1.00636 D10 1.15342 -0.00001 -0.00020 -0.00146 -0.00167 1.15175 D11 -0.87247 0.00000 -0.00017 -0.00150 -0.00167 -0.87414 D12 -3.00076 -0.00003 -0.00026 -0.00182 -0.00208 -3.00283 D13 -2.99847 0.00002 -0.00012 -0.00135 -0.00147 -2.99995 D14 1.25882 0.00002 -0.00008 -0.00139 -0.00147 1.25735 D15 -0.86947 0.00000 -0.00018 -0.00170 -0.00188 -0.87135 D16 -0.88471 0.00000 -0.00024 -0.00148 -0.00172 -0.88642 D17 -2.91060 0.00000 -0.00020 -0.00151 -0.00171 -2.91232 D18 1.24430 -0.00003 -0.00029 -0.00183 -0.00212 1.24218 D19 2.85866 -0.00002 0.00025 -0.00041 -0.00017 2.85849 D20 0.81588 0.00000 0.00020 -0.00024 -0.00004 0.81583 D21 -1.31765 0.00002 0.00031 -0.00023 0.00008 -1.31757 D22 -0.95260 -0.00001 0.00027 -0.00054 -0.00027 -0.95287 D23 3.14029 0.00001 0.00015 0.00022 0.00037 3.14066 D24 0.99500 -0.00001 0.00021 -0.00028 -0.00006 0.99494 D25 1.17865 0.00000 0.00023 -0.00062 -0.00039 1.17825 D26 -1.01164 0.00002 0.00011 0.00014 0.00025 -1.01140 D27 3.12625 0.00000 0.00017 -0.00036 -0.00019 3.12606 D28 -3.08685 0.00000 0.00018 -0.00050 -0.00032 -3.08717 D29 1.00605 0.00002 0.00006 0.00027 0.00032 1.00637 D30 -1.13924 0.00000 0.00012 -0.00023 -0.00011 -1.13936 D31 1.09136 -0.00002 0.00019 -0.00200 -0.00180 1.08956 D32 -0.99814 -0.00001 0.00020 -0.00187 -0.00167 -0.99981 D33 -3.10671 -0.00002 0.00018 -0.00189 -0.00171 -3.10842 D34 -1.09778 0.00000 0.00005 -0.00116 -0.00111 -1.09890 D35 3.09590 0.00001 0.00005 -0.00104 -0.00098 3.09492 D36 0.98733 0.00000 0.00004 -0.00106 -0.00102 0.98631 D37 -3.04041 0.00000 0.00004 -0.00123 -0.00118 -3.04159 D38 1.15328 0.00001 0.00004 -0.00110 -0.00105 1.15222 D39 -0.95529 0.00000 0.00003 -0.00112 -0.00109 -0.95638 D40 1.05032 -0.00001 -0.00047 -0.00253 -0.00299 1.04732 D41 3.10314 -0.00002 -0.00045 -0.00269 -0.00314 3.10000 D42 -1.12940 -0.00003 -0.00041 -0.00292 -0.00333 -1.13273 D43 -1.81004 0.00003 0.00238 0.00251 0.00489 -1.80515 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007286 0.001800 NO RMS Displacement 0.002174 0.001200 NO Predicted change in Energy=-4.626010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.675046 -2.562669 0.006295 2 6 0 -2.175673 -1.620988 -0.213478 3 1 0 -2.447855 -1.613672 -1.269448 4 1 0 -3.086302 -1.563196 0.379692 5 6 0 -1.250903 -0.460501 0.108280 6 1 0 -1.004772 -0.466024 1.173192 7 6 0 0.022469 -0.521978 -0.729625 8 1 0 -0.249450 -0.368604 -1.776280 9 1 0 0.441917 -1.526586 -0.647389 10 6 0 1.118915 0.469927 -0.380417 11 1 0 0.739871 1.488086 -0.393202 12 6 0 2.341695 0.333472 -1.262349 13 1 0 2.069052 0.544914 -2.295861 14 1 0 2.742964 -0.677635 -1.207195 15 1 0 3.115873 1.036993 -0.960063 16 8 0 -2.032340 0.703767 -0.165374 17 8 0 -1.421643 1.836808 0.444306 18 1 0 -1.986230 1.970352 1.212230 19 8 0 1.508200 0.320923 1.025370 20 8 0 1.957552 -0.868648 1.296816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088894 0.000000 3 H 1.767866 1.090509 0.000000 4 H 1.769185 1.088318 1.769131 0.000000 5 C 2.146953 1.518373 2.158850 2.158307 0.000000 6 H 2.491352 2.151233 3.060405 2.483182 1.093000 7 C 2.754551 2.511186 2.754216 3.461094 1.525562 8 H 3.166042 2.778696 2.576831 3.758057 2.136099 9 H 2.445875 2.654989 2.957250 3.674856 2.138507 10 C 4.141546 3.905650 4.225353 4.732357 2.592404 11 H 4.732868 4.266033 4.533245 4.954522 2.830487 12 C 5.111878 5.032559 5.170223 5.979699 3.926293 13 H 5.382867 5.200494 5.110329 6.179028 4.220527 14 H 4.954263 5.105916 5.274907 6.105962 4.210534 15 H 6.069952 5.968477 6.170642 6.857325 4.738415 16 O 3.290400 2.329666 2.600414 2.558721 1.428653 17 O 4.428483 3.599665 3.986963 3.786197 2.328023 18 H 4.700999 3.868624 4.383726 3.793315 2.769198 19 O 4.414371 4.344730 4.965805 5.007620 3.010702 20 O 4.210810 4.464364 5.152512 5.173391 3.445778 6 7 8 9 10 6 H 0.000000 7 C 2.163116 0.000000 8 H 3.046209 1.092223 0.000000 9 H 2.555820 1.091758 1.758781 0.000000 10 C 2.792804 1.519216 2.126968 2.125010 0.000000 11 H 3.052199 2.160603 2.517729 3.040006 1.086501 12 C 4.215435 2.528715 2.733325 2.728946 1.513808 13 H 4.743914 2.789239 2.545570 3.107433 2.139465 14 H 4.444834 2.766477 3.061683 2.515734 2.153601 15 H 4.877454 3.471692 3.737287 3.717492 2.155318 16 O 2.053306 2.458266 2.631291 3.365823 3.167228 17 O 2.451141 3.004571 3.341988 3.997133 3.000494 18 H 2.626921 3.743980 4.173525 4.645714 3.798648 19 O 2.637455 2.449058 3.378465 2.710788 1.466281 20 O 2.992115 2.823329 3.816389 2.551463 2.303954 11 12 13 14 15 11 H 0.000000 12 C 2.157403 0.000000 13 H 2.505276 1.089582 0.000000 14 H 3.060280 1.089218 1.770304 0.000000 15 H 2.483989 1.088886 1.767013 1.772029 0.000000 16 O 2.890020 4.524671 4.624459 5.079093 5.219834 17 O 2.344178 4.397204 4.621954 5.137493 4.816743 18 H 3.200253 5.247271 5.548323 5.935548 5.623298 19 O 1.991217 2.434857 3.375693 2.739727 2.653170 20 O 3.145330 2.853416 3.862372 2.631241 3.172803 16 17 18 19 20 16 O 0.000000 17 O 1.424234 0.000000 18 H 1.871939 0.962444 0.000000 19 O 3.754978 3.349556 3.868666 0.000000 20 O 4.530973 4.411941 4.860092 1.300260 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.716466 -2.535330 -0.237528 2 6 0 2.196041 -1.608850 0.074453 3 1 0 2.462421 -1.696600 1.128280 4 1 0 3.108381 -1.476258 -0.503899 5 6 0 1.248824 -0.442097 -0.142168 6 1 0 1.008499 -0.351180 -1.204537 7 6 0 -0.027390 -0.609068 0.676818 8 1 0 0.235709 -0.550571 1.735264 9 1 0 -0.425212 -1.609620 0.496350 10 6 0 -1.142559 0.389019 0.415589 11 1 0 -0.785049 1.408849 0.527918 12 6 0 -2.366851 0.144266 1.271637 13 1 0 -2.104178 0.261819 2.322529 14 1 0 -2.746505 -0.864964 1.117642 15 1 0 -3.154021 0.857443 1.032025 16 8 0 2.004185 0.706507 0.246661 17 8 0 1.373066 1.879776 -0.256899 18 1 0 1.938779 2.097347 -1.004516 19 8 0 -1.521189 0.366686 -1.000787 20 8 0 -1.944022 -0.800537 -1.387413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2015614 1.0322922 0.9394754 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.4418945593 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.4299697747 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001457 0.000117 -0.000406 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865387796 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000013661 0.000008366 -0.000010560 2 6 -0.000006910 -0.000022943 0.000006814 3 1 0.000008029 0.000006680 0.000011901 4 1 0.000017568 -0.000005353 -0.000006262 5 6 0.000017639 0.000000365 -0.000020318 6 1 -0.000006603 0.000006855 -0.000013178 7 6 -0.000002938 0.000007316 0.000005983 8 1 0.000015659 0.000003110 0.000013647 9 1 -0.000016503 0.000011265 -0.000002026 10 6 -0.000021007 -0.000031958 0.000053627 11 1 -0.000005198 0.000007015 0.000014180 12 6 0.000019630 0.000019111 0.000006678 13 1 0.000006488 -0.000008431 0.000018656 14 1 -0.000003742 0.000002754 0.000000966 15 1 -0.000015399 -0.000009071 -0.000009123 16 8 0.000006411 -0.000029449 -0.000004741 17 8 -0.000041035 0.000020161 0.000074640 18 1 0.000043182 -0.000000555 -0.000054751 19 8 0.000023452 -0.000052293 -0.000066797 20 8 -0.000025062 0.000067055 -0.000019337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074640 RMS 0.000024679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084406 RMS 0.000016712 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.74D-07 DEPred=-4.63D-07 R= 3.75D-01 Trust test= 3.75D-01 RLast= 1.05D-02 DXMaxT set to 4.30D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.00364 0.00380 0.00435 0.00532 Eigenvalues --- 0.00675 0.01519 0.03259 0.04124 0.04399 Eigenvalues --- 0.04659 0.04820 0.05223 0.05592 0.05644 Eigenvalues --- 0.05699 0.05789 0.07726 0.07922 0.08950 Eigenvalues --- 0.11760 0.15568 0.15965 0.16000 0.16002 Eigenvalues --- 0.16008 0.16085 0.16241 0.17250 0.18329 Eigenvalues --- 0.19709 0.20061 0.24351 0.26564 0.27415 Eigenvalues --- 0.29422 0.29930 0.31267 0.32213 0.33550 Eigenvalues --- 0.33944 0.34050 0.34121 0.34155 0.34220 Eigenvalues --- 0.34240 0.34272 0.34543 0.35098 0.35575 Eigenvalues --- 0.38001 0.43986 0.53035 0.59274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.71571314D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08996 -0.07108 -0.03750 0.01079 0.00783 Iteration 1 RMS(Cart)= 0.00060469 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 -0.00002 -0.00002 -0.00003 -0.00005 2.05766 R2 2.06076 -0.00001 -0.00003 -0.00001 -0.00005 2.06072 R3 2.05662 -0.00002 -0.00003 -0.00002 -0.00005 2.05657 R4 2.86931 0.00000 -0.00002 0.00005 0.00004 2.86935 R5 2.06547 -0.00001 -0.00004 0.00000 -0.00005 2.06543 R6 2.88289 -0.00003 -0.00005 -0.00005 -0.00010 2.88279 R7 2.69976 -0.00001 -0.00001 -0.00003 -0.00005 2.69971 R8 2.06400 -0.00002 -0.00003 -0.00002 -0.00005 2.06395 R9 2.06312 -0.00002 -0.00004 -0.00002 -0.00005 2.06307 R10 2.87090 -0.00002 -0.00003 -0.00003 -0.00007 2.87084 R11 2.05319 0.00001 -0.00002 0.00005 0.00003 2.05322 R12 2.86068 0.00000 -0.00004 0.00006 0.00003 2.86071 R13 2.77087 -0.00008 -0.00001 -0.00032 -0.00033 2.77054 R14 2.05901 -0.00002 -0.00003 -0.00004 -0.00007 2.05895 R15 2.05832 0.00000 -0.00004 0.00003 -0.00001 2.05831 R16 2.05770 -0.00002 -0.00002 -0.00004 -0.00006 2.05763 R17 2.69141 0.00003 0.00003 0.00002 0.00004 2.69146 R18 1.81876 -0.00007 -0.00006 -0.00008 -0.00014 1.81861 R19 2.45714 -0.00007 0.00002 -0.00010 -0.00008 2.45706 A1 1.89230 0.00000 0.00000 -0.00001 -0.00001 1.89229 A2 1.89717 -0.00001 -0.00001 -0.00003 -0.00003 1.89714 A3 1.91578 0.00002 0.00003 0.00011 0.00013 1.91591 A4 1.89502 0.00001 0.00000 0.00001 0.00001 1.89503 A5 1.93059 -0.00001 -0.00002 -0.00008 -0.00010 1.93049 A6 1.93214 0.00000 -0.00001 0.00001 0.00000 1.93214 A7 1.91745 0.00000 0.00001 0.00002 0.00003 1.91748 A8 1.94033 0.00000 0.00001 0.00003 0.00004 1.94037 A9 1.82258 0.00000 0.00001 -0.00001 0.00000 1.82258 A10 1.92513 0.00000 0.00000 -0.00001 -0.00001 1.92511 A11 1.89011 0.00000 -0.00004 -0.00005 -0.00009 1.89002 A12 1.96513 0.00000 0.00002 0.00001 0.00003 1.96516 A13 1.88901 0.00001 -0.00001 0.00009 0.00008 1.88908 A14 1.89272 -0.00001 -0.00003 -0.00009 -0.00013 1.89259 A15 2.03739 0.00000 0.00003 0.00005 0.00008 2.03747 A16 1.87239 0.00000 0.00003 -0.00002 0.00001 1.87240 A17 1.88417 -0.00001 -0.00003 -0.00017 -0.00021 1.88396 A18 1.88199 0.00001 0.00001 0.00015 0.00016 1.88215 A19 1.93622 -0.00001 -0.00007 0.00004 -0.00002 1.93620 A20 1.97165 0.00000 0.00000 -0.00002 -0.00002 1.97163 A21 1.92372 0.00002 0.00009 0.00009 0.00017 1.92389 A22 1.93843 0.00001 -0.00005 0.00015 0.00010 1.93853 A23 1.77127 0.00000 0.00002 -0.00005 -0.00003 1.77124 A24 1.91234 -0.00003 0.00002 -0.00021 -0.00020 1.91215 A25 1.91028 0.00000 0.00001 0.00003 0.00004 1.91032 A26 1.93024 -0.00001 -0.00004 -0.00003 -0.00008 1.93016 A27 1.93299 0.00000 0.00001 0.00005 0.00006 1.93305 A28 1.89690 0.00000 0.00000 -0.00005 -0.00005 1.89685 A29 1.89215 0.00000 0.00000 0.00000 0.00000 1.89215 A30 1.90051 0.00000 0.00002 0.00001 0.00003 1.90054 A31 1.90899 0.00001 0.00002 0.00001 0.00003 1.90902 A32 1.77257 0.00002 -0.00001 0.00010 0.00009 1.77266 A33 1.96586 -0.00001 0.00006 -0.00011 -0.00005 1.96581 D1 -1.07709 0.00000 -0.00013 -0.00061 -0.00074 -1.07782 D2 1.05885 0.00000 -0.00012 -0.00059 -0.00071 1.05814 D3 -3.10077 0.00000 -0.00008 -0.00056 -0.00064 -3.10141 D4 3.11870 0.00000 -0.00013 -0.00061 -0.00074 3.11796 D5 -1.02855 0.00000 -0.00013 -0.00059 -0.00071 -1.02926 D6 1.09502 0.00000 -0.00009 -0.00056 -0.00065 1.09437 D7 1.01733 0.00000 -0.00012 -0.00057 -0.00069 1.01663 D8 -3.12993 0.00000 -0.00011 -0.00055 -0.00066 -3.13059 D9 -1.00636 0.00000 -0.00008 -0.00052 -0.00060 -1.00695 D10 1.15175 0.00000 -0.00004 -0.00037 -0.00041 1.15134 D11 -0.87414 0.00000 -0.00005 -0.00034 -0.00039 -0.87453 D12 -3.00283 0.00000 -0.00006 -0.00050 -0.00056 -3.00340 D13 -2.99995 0.00000 -0.00003 -0.00033 -0.00036 -3.00030 D14 1.25735 0.00000 -0.00004 -0.00030 -0.00034 1.25701 D15 -0.87135 0.00000 -0.00005 -0.00046 -0.00051 -0.87186 D16 -0.88642 0.00000 -0.00007 -0.00039 -0.00046 -0.88689 D17 -2.91232 0.00000 -0.00008 -0.00036 -0.00044 -2.91276 D18 1.24218 -0.00001 -0.00010 -0.00052 -0.00061 1.24156 D19 2.85849 0.00000 0.00001 -0.00022 -0.00021 2.85828 D20 0.81583 0.00000 0.00002 -0.00022 -0.00020 0.81564 D21 -1.31757 0.00000 0.00004 -0.00018 -0.00014 -1.31771 D22 -0.95287 0.00000 0.00004 -0.00008 -0.00003 -0.95291 D23 3.14066 -0.00001 0.00017 -0.00029 -0.00013 3.14054 D24 0.99494 0.00001 0.00008 -0.00006 0.00001 0.99495 D25 1.17825 0.00000 0.00003 -0.00007 -0.00004 1.17822 D26 -1.01140 -0.00001 0.00015 -0.00028 -0.00013 -1.01153 D27 3.12606 0.00001 0.00006 -0.00005 0.00001 3.12607 D28 -3.08717 0.00000 0.00006 -0.00011 -0.00005 -3.08722 D29 1.00637 -0.00001 0.00018 -0.00032 -0.00015 1.00622 D30 -1.13936 0.00001 0.00009 -0.00009 -0.00001 -1.13936 D31 1.08956 -0.00001 -0.00021 -0.00056 -0.00078 1.08878 D32 -0.99981 0.00000 -0.00020 -0.00049 -0.00069 -1.00050 D33 -3.10842 -0.00001 -0.00020 -0.00051 -0.00071 -3.10913 D34 -1.09890 -0.00001 -0.00009 -0.00072 -0.00081 -1.09970 D35 3.09492 0.00000 -0.00007 -0.00065 -0.00072 3.09420 D36 0.98631 -0.00001 -0.00007 -0.00067 -0.00074 0.98557 D37 -3.04159 0.00000 -0.00009 -0.00063 -0.00071 -3.04230 D38 1.15222 0.00001 -0.00007 -0.00056 -0.00062 1.15160 D39 -0.95638 0.00001 -0.00007 -0.00058 -0.00065 -0.95703 D40 1.04732 0.00000 -0.00006 -0.00030 -0.00036 1.04696 D41 3.10000 0.00000 -0.00009 -0.00024 -0.00033 3.09967 D42 -1.13273 0.00000 -0.00014 -0.00018 -0.00032 -1.13305 D43 -1.80515 -0.00001 -0.00047 -0.00070 -0.00117 -1.80632 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-6.291120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.675208 -2.562809 0.005066 2 6 0 -2.175788 -1.620918 -0.213781 3 1 0 -2.448426 -1.612791 -1.269602 4 1 0 -3.086124 -1.563479 0.379826 5 6 0 -1.250818 -0.460658 0.108308 6 1 0 -1.004756 -0.466443 1.173211 7 6 0 0.022563 -0.522100 -0.729490 8 1 0 -0.249220 -0.368842 -1.776169 9 1 0 0.441961 -1.526685 -0.647082 10 6 0 1.118872 0.469990 -0.380529 11 1 0 0.739693 1.488111 -0.393596 12 6 0 2.341733 0.333321 -1.262339 13 1 0 2.069025 0.543609 -2.296033 14 1 0 2.743416 -0.677562 -1.206223 15 1 0 3.115584 1.037452 -0.960752 16 8 0 -2.032050 0.703793 -0.165012 17 8 0 -1.421339 1.836560 0.445217 18 1 0 -1.986605 1.970591 1.212462 19 8 0 1.508314 0.321558 1.025094 20 8 0 1.957466 -0.867956 1.296925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088867 0.000000 3 H 1.767818 1.090484 0.000000 4 H 1.769121 1.088292 1.769097 0.000000 5 C 2.147045 1.518392 2.158776 2.158306 0.000000 6 H 2.491750 2.151250 3.060332 2.482950 1.092976 7 C 2.754359 2.511196 2.754472 3.461067 1.525509 8 H 3.165396 2.778564 2.576922 3.758124 2.136091 9 H 2.445661 2.655041 2.957919 3.674681 2.138347 10 C 4.141671 3.905700 4.225405 4.732349 2.592393 11 H 4.732931 4.265962 4.532889 4.954519 2.830502 12 C 5.111722 5.032546 5.170399 5.979647 3.926257 13 H 5.381837 5.199942 5.109891 6.178641 4.220281 14 H 4.954354 5.106216 5.275784 6.106058 4.210576 15 H 6.070122 5.968545 6.170688 6.857345 4.738427 16 O 3.290434 2.329662 2.600010 2.558993 1.428627 17 O 4.428615 3.599671 3.986670 3.786298 2.328046 18 H 4.701754 3.868966 4.383440 3.793663 2.769749 19 O 4.415296 4.345185 4.966199 5.007853 3.010842 20 O 4.211621 4.464636 5.153031 5.173260 3.445546 6 7 8 9 10 6 H 0.000000 7 C 2.163041 0.000000 8 H 3.046178 1.092196 0.000000 9 H 2.555498 1.091731 1.758741 0.000000 10 C 2.792992 1.519181 2.126765 2.125081 0.000000 11 H 3.052583 2.160566 2.517485 3.040048 1.086517 12 C 4.215508 2.528680 2.733147 2.728973 1.513821 13 H 4.743836 2.788871 2.545012 3.106846 2.139478 14 H 4.444668 2.766674 3.062029 2.516018 2.153553 15 H 4.877776 3.471666 3.736907 3.717721 2.155349 16 O 2.053199 2.458228 2.631513 3.365732 3.166927 17 O 2.450987 3.004674 3.342488 3.997052 3.000341 18 H 2.627680 3.744521 4.174131 4.646157 3.799133 19 O 2.637878 2.449036 3.378262 2.710956 1.466108 20 O 2.991868 2.823088 3.816083 2.551440 2.303734 11 12 13 14 15 11 H 0.000000 12 C 2.157495 0.000000 13 H 2.505688 1.089547 0.000000 14 H 3.060295 1.089212 1.770239 0.000000 15 H 2.483872 1.088853 1.766959 1.772015 0.000000 16 O 2.889631 4.524528 4.624470 5.079108 5.219451 17 O 2.344160 4.397293 4.622642 5.137437 4.816534 18 H 3.200767 5.247838 5.549230 5.935979 5.623695 19 O 1.991057 2.434559 3.375439 2.739068 2.653188 20 O 3.145137 2.853167 3.861905 2.630536 3.173157 16 17 18 19 20 16 O 0.000000 17 O 1.424257 0.000000 18 H 1.871971 0.962369 0.000000 19 O 3.754549 3.348785 3.868963 0.000000 20 O 4.530330 4.410911 4.860059 1.300220 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.717115 -2.535118 -0.239118 2 6 0 2.196469 -1.608637 0.073111 3 1 0 2.463210 -1.696773 1.126789 4 1 0 3.108554 -1.475523 -0.505475 5 6 0 1.248890 -0.441976 -0.142551 6 1 0 1.008717 -0.350086 -1.204845 7 6 0 -0.027377 -0.610083 0.676021 8 1 0 0.235487 -0.552932 1.734571 9 1 0 -0.424973 -1.610442 0.494155 10 6 0 -1.142551 0.388299 0.416154 11 1 0 -0.785079 1.407989 0.530011 12 6 0 -2.366954 0.142124 1.271660 13 1 0 -2.104303 0.257299 2.322784 14 1 0 -2.746848 -0.866674 1.115486 15 1 0 -3.153907 0.856008 1.033590 16 8 0 2.003827 0.706495 0.247401 17 8 0 1.372560 1.880044 -0.255383 18 1 0 1.938966 2.099031 -1.001963 19 8 0 -1.521224 0.368149 -1.000064 20 8 0 -1.943638 -0.798580 -1.388498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2017302 1.0323477 0.9395597 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.4567479274 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.4448235696 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000587 0.000018 -0.000064 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.865387741 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000002167 -0.000000624 -0.000004004 2 6 0.000001151 0.000000852 0.000003526 3 1 0.000001568 0.000002166 -0.000004377 4 1 0.000002223 -0.000000710 0.000000368 5 6 0.000009198 0.000003089 0.000009535 6 1 0.000001313 -0.000001714 0.000001050 7 6 -0.000006538 0.000002793 -0.000009457 8 1 -0.000001108 -0.000002900 -0.000003863 9 1 0.000004094 0.000002369 -0.000004764 10 6 -0.000006639 -0.000003442 0.000020658 11 1 -0.000002839 0.000002099 -0.000003184 12 6 -0.000001691 0.000011820 -0.000009124 13 1 0.000002595 -0.000000012 -0.000003793 14 1 -0.000002510 -0.000000846 0.000002213 15 1 -0.000002912 0.000002347 0.000001993 16 8 -0.000015715 -0.000003624 -0.000010905 17 8 0.000014417 0.000005068 0.000005651 18 1 -0.000005701 -0.000007981 0.000000531 19 8 0.000012479 -0.000035432 0.000000548 20 8 -0.000005553 0.000024682 0.000007397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035432 RMS 0.000008264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033660 RMS 0.000006014 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.47D-08 DEPred=-6.29D-08 R=-8.69D-01 Trust test=-8.69D-01 RLast= 3.61D-03 DXMaxT set to 2.15D-01 ITU= -1 0 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00334 0.00379 0.00427 0.00532 Eigenvalues --- 0.00668 0.01499 0.03281 0.04198 0.04388 Eigenvalues --- 0.04664 0.04816 0.05321 0.05591 0.05660 Eigenvalues --- 0.05697 0.05765 0.07728 0.07928 0.08962 Eigenvalues --- 0.11990 0.14942 0.15958 0.15994 0.16000 Eigenvalues --- 0.16029 0.16176 0.16275 0.17450 0.18749 Eigenvalues --- 0.19787 0.20187 0.24349 0.26286 0.28462 Eigenvalues --- 0.29505 0.29918 0.31438 0.32107 0.33901 Eigenvalues --- 0.34033 0.34094 0.34122 0.34196 0.34225 Eigenvalues --- 0.34255 0.34356 0.34852 0.35842 0.37538 Eigenvalues --- 0.38070 0.43500 0.53184 0.58218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.69602562D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98201 0.04398 -0.02503 -0.00392 0.00296 Iteration 1 RMS(Cart)= 0.00016792 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00000 0.00000 0.00000 -0.00001 2.05765 R2 2.06072 0.00000 0.00000 0.00001 0.00000 2.06072 R3 2.05657 0.00000 0.00000 0.00000 -0.00001 2.05657 R4 2.86935 -0.00001 0.00000 -0.00002 -0.00002 2.86933 R5 2.06543 0.00000 -0.00001 0.00000 0.00000 2.06542 R6 2.88279 -0.00001 -0.00001 -0.00003 -0.00003 2.88276 R7 2.69971 0.00000 -0.00001 0.00001 0.00000 2.69972 R8 2.06395 0.00000 0.00000 0.00001 0.00000 2.06395 R9 2.06307 0.00000 0.00000 0.00000 -0.00001 2.06306 R10 2.87084 -0.00001 0.00000 -0.00002 -0.00003 2.87081 R11 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R12 2.86071 0.00000 0.00000 0.00001 0.00001 2.86072 R13 2.77054 0.00001 0.00000 -0.00001 -0.00001 2.77053 R14 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R15 2.05831 0.00000 -0.00001 0.00001 0.00000 2.05832 R16 2.05763 0.00000 0.00000 -0.00001 -0.00001 2.05762 R17 2.69146 0.00001 -0.00001 0.00004 0.00003 2.69149 R18 1.81861 0.00000 -0.00001 -0.00001 -0.00002 1.81860 R19 2.45706 -0.00002 0.00000 -0.00004 -0.00004 2.45702 A1 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A2 1.89714 0.00000 0.00000 0.00001 0.00001 1.89715 A3 1.91591 0.00000 0.00000 0.00001 0.00002 1.91593 A4 1.89503 0.00000 0.00000 0.00002 0.00002 1.89505 A5 1.93049 0.00000 0.00000 -0.00004 -0.00004 1.93045 A6 1.93214 0.00000 0.00000 -0.00001 -0.00001 1.93213 A7 1.91748 0.00000 0.00000 0.00002 0.00002 1.91750 A8 1.94037 0.00000 0.00001 -0.00002 -0.00001 1.94037 A9 1.82258 0.00000 0.00001 -0.00003 -0.00003 1.82255 A10 1.92511 0.00000 0.00000 0.00002 0.00001 1.92513 A11 1.89002 0.00000 -0.00001 0.00003 0.00002 1.89003 A12 1.96516 0.00000 0.00000 -0.00001 -0.00002 1.96514 A13 1.88908 0.00000 0.00000 0.00004 0.00003 1.88912 A14 1.89259 0.00001 0.00000 0.00003 0.00003 1.89262 A15 2.03747 -0.00002 0.00000 -0.00007 -0.00006 2.03741 A16 1.87240 0.00000 0.00001 -0.00003 -0.00002 1.87238 A17 1.88396 0.00001 -0.00001 0.00003 0.00002 1.88398 A18 1.88215 0.00000 0.00001 0.00000 0.00000 1.88216 A19 1.93620 0.00000 -0.00001 -0.00004 -0.00005 1.93615 A20 1.97163 0.00000 0.00000 -0.00002 -0.00002 1.97161 A21 1.92389 0.00001 0.00001 0.00007 0.00008 1.92397 A22 1.93853 0.00000 -0.00001 -0.00001 -0.00003 1.93850 A23 1.77124 0.00000 0.00000 0.00001 0.00002 1.77125 A24 1.91215 0.00000 0.00001 0.00000 0.00001 1.91216 A25 1.91032 0.00001 0.00000 0.00006 0.00006 1.91038 A26 1.93016 -0.00001 -0.00001 -0.00006 -0.00006 1.93010 A27 1.93305 0.00000 0.00000 -0.00001 -0.00001 1.93304 A28 1.89685 0.00000 0.00000 -0.00001 -0.00001 1.89684 A29 1.89215 0.00000 0.00000 0.00001 0.00001 1.89216 A30 1.90054 0.00000 0.00000 0.00001 0.00001 1.90056 A31 1.90902 -0.00002 0.00000 -0.00007 -0.00007 1.90895 A32 1.77266 -0.00001 0.00000 -0.00009 -0.00009 1.77257 A33 1.96581 0.00003 0.00001 0.00010 0.00012 1.96593 D1 -1.07782 0.00000 -0.00002 -0.00027 -0.00029 -1.07811 D2 1.05814 0.00000 -0.00001 -0.00025 -0.00026 1.05788 D3 -3.10141 0.00000 -0.00001 -0.00029 -0.00030 -3.10171 D4 3.11796 0.00000 -0.00002 -0.00025 -0.00027 3.11769 D5 -1.02926 0.00000 -0.00002 -0.00023 -0.00025 -1.02951 D6 1.09437 0.00000 -0.00001 -0.00028 -0.00029 1.09408 D7 1.01663 0.00000 -0.00002 -0.00025 -0.00027 1.01637 D8 -3.13059 0.00000 -0.00001 -0.00023 -0.00024 -3.13083 D9 -1.00695 0.00000 -0.00001 -0.00027 -0.00028 -1.00723 D10 1.15134 0.00000 -0.00004 -0.00003 -0.00007 1.15127 D11 -0.87453 0.00000 -0.00005 -0.00003 -0.00008 -0.87461 D12 -3.00340 0.00000 -0.00006 -0.00001 -0.00006 -3.00346 D13 -3.00030 0.00000 -0.00003 -0.00001 -0.00004 -3.00035 D14 1.25701 0.00000 -0.00004 -0.00002 -0.00005 1.25696 D15 -0.87186 0.00000 -0.00005 0.00001 -0.00004 -0.87189 D16 -0.88689 0.00000 -0.00005 0.00003 -0.00002 -0.88691 D17 -2.91276 0.00000 -0.00006 0.00003 -0.00003 -2.91279 D18 1.24156 0.00000 -0.00007 0.00005 -0.00002 1.24154 D19 2.85828 0.00000 0.00004 -0.00019 -0.00015 2.85813 D20 0.81564 0.00000 0.00004 -0.00021 -0.00017 0.81547 D21 -1.31771 0.00000 0.00006 -0.00024 -0.00018 -1.31789 D22 -0.95291 0.00000 0.00003 -0.00008 -0.00005 -0.95295 D23 3.14054 0.00000 0.00006 -0.00001 0.00005 3.14058 D24 0.99495 0.00000 0.00004 -0.00005 -0.00001 0.99494 D25 1.17822 0.00000 0.00002 -0.00005 -0.00003 1.17819 D26 -1.01153 0.00000 0.00005 0.00001 0.00006 -1.01146 D27 3.12607 0.00000 0.00002 -0.00002 0.00000 3.12607 D28 -3.08722 0.00000 0.00002 -0.00007 -0.00004 -3.08726 D29 1.00622 0.00000 0.00005 0.00000 0.00005 1.00627 D30 -1.13936 0.00000 0.00003 -0.00004 -0.00001 -1.13937 D31 1.08878 -0.00001 -0.00004 -0.00028 -0.00032 1.08846 D32 -1.00050 0.00000 -0.00004 -0.00027 -0.00030 -1.00081 D33 -3.10913 0.00000 -0.00004 -0.00024 -0.00027 -3.10941 D34 -1.09970 0.00000 -0.00001 -0.00020 -0.00021 -1.09992 D35 3.09420 0.00000 -0.00001 -0.00019 -0.00020 3.09400 D36 0.98557 0.00000 -0.00001 -0.00016 -0.00016 0.98540 D37 -3.04230 0.00000 -0.00001 -0.00021 -0.00022 -3.04253 D38 1.15160 0.00000 -0.00001 -0.00019 -0.00020 1.15139 D39 -0.95703 0.00000 -0.00001 -0.00016 -0.00017 -0.95721 D40 1.04696 0.00000 -0.00005 0.00003 -0.00002 1.04694 D41 3.09967 0.00000 -0.00006 0.00002 -0.00004 3.09963 D42 -1.13305 0.00000 -0.00007 0.00001 -0.00006 -1.13311 D43 -1.80632 0.00000 0.00009 -0.00026 -0.00016 -1.80648 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-9.233412D-09 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) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5184 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5255 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4286 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5192 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5138 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4661 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4243 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4201 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6979 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7736 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5773 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6091 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7035 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8633 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.1753 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.426 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.3009 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.29 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.5954 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2365 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.4377 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.7387 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2806 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.943 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.8393 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.9361 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.9658 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.2307 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0696 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.4844 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.5579 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.453 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.5901 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7555 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6816 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4123 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.893 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3791 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5658 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6327 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.7547 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.627 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.6976 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.6459 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.9724 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.703 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.2488 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.3695 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.6941 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.967 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -50.107 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -172.082 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -171.9048 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 72.0212 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -49.9538 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -50.8148 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -166.8888 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 71.1362 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 163.7673 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.7326 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -75.4991 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -54.5975 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.9394 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 57.0064 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 67.5068 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.9562 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 179.1108 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -176.8846 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.6523 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -65.2807 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.3827 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.3246 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.1402 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.0083 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.2844 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.4688 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -174.3111 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 65.9817 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -54.834 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 59.9865 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.5981 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -64.9189 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -103.4946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.675208 -2.562809 0.005066 2 6 0 -2.175788 -1.620918 -0.213781 3 1 0 -2.448426 -1.612791 -1.269602 4 1 0 -3.086124 -1.563479 0.379826 5 6 0 -1.250818 -0.460658 0.108308 6 1 0 -1.004756 -0.466443 1.173211 7 6 0 0.022563 -0.522100 -0.729490 8 1 0 -0.249220 -0.368842 -1.776169 9 1 0 0.441961 -1.526685 -0.647082 10 6 0 1.118872 0.469990 -0.380529 11 1 0 0.739693 1.488111 -0.393596 12 6 0 2.341733 0.333321 -1.262339 13 1 0 2.069025 0.543609 -2.296033 14 1 0 2.743416 -0.677562 -1.206223 15 1 0 3.115584 1.037452 -0.960752 16 8 0 -2.032050 0.703793 -0.165012 17 8 0 -1.421339 1.836560 0.445217 18 1 0 -1.986605 1.970591 1.212462 19 8 0 1.508314 0.321558 1.025094 20 8 0 1.957466 -0.867956 1.296925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088867 0.000000 3 H 1.767818 1.090484 0.000000 4 H 1.769121 1.088292 1.769097 0.000000 5 C 2.147045 1.518392 2.158776 2.158306 0.000000 6 H 2.491750 2.151250 3.060332 2.482950 1.092976 7 C 2.754359 2.511196 2.754472 3.461067 1.525509 8 H 3.165396 2.778564 2.576922 3.758124 2.136091 9 H 2.445661 2.655041 2.957919 3.674681 2.138347 10 C 4.141671 3.905700 4.225405 4.732349 2.592393 11 H 4.732931 4.265962 4.532889 4.954519 2.830502 12 C 5.111722 5.032546 5.170399 5.979647 3.926257 13 H 5.381837 5.199942 5.109891 6.178641 4.220281 14 H 4.954354 5.106216 5.275784 6.106058 4.210576 15 H 6.070122 5.968545 6.170688 6.857345 4.738427 16 O 3.290434 2.329662 2.600010 2.558993 1.428627 17 O 4.428615 3.599671 3.986670 3.786298 2.328046 18 H 4.701754 3.868966 4.383440 3.793663 2.769749 19 O 4.415296 4.345185 4.966199 5.007853 3.010842 20 O 4.211621 4.464636 5.153031 5.173260 3.445546 6 7 8 9 10 6 H 0.000000 7 C 2.163041 0.000000 8 H 3.046178 1.092196 0.000000 9 H 2.555498 1.091731 1.758741 0.000000 10 C 2.792992 1.519181 2.126765 2.125081 0.000000 11 H 3.052583 2.160566 2.517485 3.040048 1.086517 12 C 4.215508 2.528680 2.733147 2.728973 1.513821 13 H 4.743836 2.788871 2.545012 3.106846 2.139478 14 H 4.444668 2.766674 3.062029 2.516018 2.153553 15 H 4.877776 3.471666 3.736907 3.717721 2.155349 16 O 2.053199 2.458228 2.631513 3.365732 3.166927 17 O 2.450987 3.004674 3.342488 3.997052 3.000341 18 H 2.627680 3.744521 4.174131 4.646157 3.799133 19 O 2.637878 2.449036 3.378262 2.710956 1.466108 20 O 2.991868 2.823088 3.816083 2.551440 2.303734 11 12 13 14 15 11 H 0.000000 12 C 2.157495 0.000000 13 H 2.505688 1.089547 0.000000 14 H 3.060295 1.089212 1.770239 0.000000 15 H 2.483872 1.088853 1.766959 1.772015 0.000000 16 O 2.889631 4.524528 4.624470 5.079108 5.219451 17 O 2.344160 4.397293 4.622642 5.137437 4.816534 18 H 3.200767 5.247838 5.549230 5.935979 5.623695 19 O 1.991057 2.434559 3.375439 2.739068 2.653188 20 O 3.145137 2.853167 3.861905 2.630536 3.173157 16 17 18 19 20 16 O 0.000000 17 O 1.424257 0.000000 18 H 1.871971 0.962369 0.000000 19 O 3.754549 3.348785 3.868963 0.000000 20 O 4.530330 4.410911 4.860059 1.300220 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.717115 -2.535118 -0.239118 2 6 0 2.196469 -1.608637 0.073111 3 1 0 2.463210 -1.696773 1.126789 4 1 0 3.108554 -1.475523 -0.505475 5 6 0 1.248890 -0.441976 -0.142551 6 1 0 1.008717 -0.350086 -1.204845 7 6 0 -0.027377 -0.610083 0.676021 8 1 0 0.235487 -0.552932 1.734571 9 1 0 -0.424973 -1.610442 0.494155 10 6 0 -1.142551 0.388299 0.416154 11 1 0 -0.785079 1.407989 0.530011 12 6 0 -2.366954 0.142124 1.271660 13 1 0 -2.104303 0.257299 2.322784 14 1 0 -2.746848 -0.866674 1.115486 15 1 0 -3.153907 0.856008 1.033590 16 8 0 2.003827 0.706495 0.247401 17 8 0 1.372560 1.880044 -0.255383 18 1 0 1.938966 2.099031 -1.001963 19 8 0 -1.521224 0.368149 -1.000064 20 8 0 -1.943638 -0.798580 -1.388498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2017302 1.0323477 0.9395597 ********************************************************************** 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 -- -19.36761 -19.31728 -19.31706 -19.31599 -10.35160 Alpha occ. eigenvalues -- -10.34986 -10.29516 -10.28676 -10.28626 -1.30278 Alpha occ. eigenvalues -- -1.24160 -1.02756 -0.98495 -0.89001 -0.85395 Alpha occ. eigenvalues -- -0.80156 -0.70969 -0.68856 -0.63599 -0.62188 Alpha occ. eigenvalues -- -0.60625 -0.58672 -0.57741 -0.54423 -0.52456 Alpha occ. eigenvalues -- -0.50189 -0.49787 -0.49080 -0.48558 -0.47794 Alpha occ. eigenvalues -- -0.45448 -0.43872 -0.42855 -0.38883 -0.36751 Alpha occ. eigenvalues -- -0.36102 -0.35685 Alpha virt. eigenvalues -- 0.03008 0.03314 0.03538 0.04467 0.05180 Alpha virt. eigenvalues -- 0.05514 0.05794 0.06742 0.07434 0.08112 Alpha virt. eigenvalues -- 0.08445 0.09121 0.10232 0.10494 0.10978 Alpha virt. eigenvalues -- 0.11457 0.12139 0.12667 0.13009 0.13504 Alpha virt. eigenvalues -- 0.13783 0.14228 0.14355 0.14661 0.15678 Alpha virt. eigenvalues -- 0.16199 0.16263 0.16735 0.17524 0.17798 Alpha virt. eigenvalues -- 0.18563 0.19035 0.19915 0.20317 0.21029 Alpha virt. eigenvalues -- 0.21096 0.21654 0.22222 0.22390 0.23060 Alpha virt. eigenvalues -- 0.23505 0.24549 0.24951 0.25028 0.25513 Alpha virt. eigenvalues -- 0.26406 0.26887 0.27284 0.27931 0.28410 Alpha virt. eigenvalues -- 0.29098 0.29446 0.29604 0.29917 0.30349 Alpha virt. eigenvalues -- 0.30754 0.31424 0.31874 0.32746 0.33118 Alpha virt. eigenvalues -- 0.33452 0.34236 0.34734 0.35518 0.35732 Alpha virt. eigenvalues -- 0.36049 0.36910 0.37308 0.37493 0.38261 Alpha virt. eigenvalues -- 0.38597 0.39162 0.39483 0.39974 0.40249 Alpha virt. eigenvalues -- 0.40526 0.41228 0.41475 0.41933 0.42031 Alpha virt. eigenvalues -- 0.42874 0.43199 0.43762 0.44253 0.44688 Alpha virt. eigenvalues -- 0.44927 0.45602 0.45844 0.46185 0.46760 Alpha virt. eigenvalues -- 0.47367 0.47906 0.48276 0.49118 0.49683 Alpha virt. eigenvalues -- 0.50449 0.50959 0.51220 0.52232 0.52498 Alpha virt. eigenvalues -- 0.53081 0.53793 0.54185 0.54893 0.55191 Alpha virt. eigenvalues -- 0.56195 0.56291 0.57536 0.57807 0.58166 Alpha virt. eigenvalues -- 0.58768 0.59138 0.60276 0.61082 0.62146 Alpha virt. eigenvalues -- 0.62519 0.63073 0.63927 0.64469 0.65347 Alpha virt. eigenvalues -- 0.66685 0.67502 0.68050 0.69329 0.69829 Alpha virt. eigenvalues -- 0.70025 0.70844 0.71125 0.73293 0.73961 Alpha virt. eigenvalues -- 0.74528 0.74946 0.75109 0.75212 0.76135 Alpha virt. eigenvalues -- 0.77337 0.77923 0.78766 0.79751 0.80141 Alpha virt. eigenvalues -- 0.80638 0.80842 0.81409 0.82185 0.83066 Alpha virt. eigenvalues -- 0.83394 0.83851 0.84499 0.85055 0.85967 Alpha virt. eigenvalues -- 0.86871 0.87332 0.88486 0.88610 0.89216 Alpha virt. eigenvalues -- 0.89548 0.90153 0.90729 0.91383 0.92392 Alpha virt. eigenvalues -- 0.92826 0.94089 0.94605 0.94868 0.95040 Alpha virt. eigenvalues -- 0.95483 0.96553 0.96786 0.97165 0.97995 Alpha virt. eigenvalues -- 0.98205 0.99515 0.99995 1.00505 1.01188 Alpha virt. eigenvalues -- 1.02236 1.02688 1.03501 1.04209 1.05134 Alpha virt. eigenvalues -- 1.05994 1.06078 1.06816 1.07385 1.07937 Alpha virt. eigenvalues -- 1.08769 1.09488 1.10341 1.10715 1.11867 Alpha virt. eigenvalues -- 1.12060 1.12539 1.13443 1.13840 1.14587 Alpha virt. eigenvalues -- 1.15102 1.16064 1.16533 1.16777 1.17269 Alpha virt. eigenvalues -- 1.18748 1.19364 1.19880 1.21734 1.22025 Alpha virt. eigenvalues -- 1.22410 1.22891 1.24704 1.25009 1.25432 Alpha virt. eigenvalues -- 1.27054 1.27209 1.28738 1.29175 1.29785 Alpha virt. eigenvalues -- 1.29884 1.31869 1.32430 1.33220 1.33771 Alpha virt. eigenvalues -- 1.35441 1.35872 1.36094 1.36975 1.38303 Alpha virt. eigenvalues -- 1.38662 1.39442 1.39956 1.40621 1.41270 Alpha virt. eigenvalues -- 1.42457 1.43894 1.45111 1.46262 1.47174 Alpha virt. eigenvalues -- 1.47582 1.48238 1.48852 1.49401 1.49653 Alpha virt. eigenvalues -- 1.50378 1.51309 1.52308 1.53872 1.54498 Alpha virt. eigenvalues -- 1.55124 1.55932 1.56366 1.56920 1.57766 Alpha virt. eigenvalues -- 1.58224 1.58800 1.59744 1.60215 1.60980 Alpha virt. eigenvalues -- 1.61423 1.61546 1.63190 1.64402 1.64567 Alpha virt. eigenvalues -- 1.65659 1.66259 1.67701 1.68011 1.69162 Alpha virt. eigenvalues -- 1.69612 1.70670 1.71103 1.71376 1.73251 Alpha virt. eigenvalues -- 1.73840 1.74194 1.74853 1.75540 1.77125 Alpha virt. eigenvalues -- 1.77290 1.77689 1.79523 1.79921 1.80977 Alpha virt. eigenvalues -- 1.81647 1.83082 1.84479 1.84894 1.85430 Alpha virt. eigenvalues -- 1.86456 1.87235 1.88089 1.88409 1.89221 Alpha virt. eigenvalues -- 1.89735 1.91373 1.92707 1.93583 1.93731 Alpha virt. eigenvalues -- 1.95513 1.96962 1.98110 1.98552 1.99207 Alpha virt. eigenvalues -- 2.00407 2.01488 2.02940 2.03934 2.05670 Alpha virt. eigenvalues -- 2.05896 2.07789 2.08412 2.09421 2.10454 Alpha virt. eigenvalues -- 2.11100 2.12365 2.12911 2.13381 2.14091 Alpha virt. eigenvalues -- 2.15726 2.16737 2.17934 2.19816 2.20293 Alpha virt. eigenvalues -- 2.20967 2.21604 2.23236 2.23771 2.24854 Alpha virt. eigenvalues -- 2.27015 2.28720 2.29457 2.29559 2.31317 Alpha virt. eigenvalues -- 2.33068 2.33357 2.34523 2.34713 2.36578 Alpha virt. eigenvalues -- 2.37023 2.39331 2.40348 2.41633 2.43309 Alpha virt. eigenvalues -- 2.44325 2.45384 2.47589 2.47746 2.48820 Alpha virt. eigenvalues -- 2.49945 2.52244 2.53943 2.54899 2.56255 Alpha virt. eigenvalues -- 2.59887 2.61512 2.62263 2.63250 2.63921 Alpha virt. eigenvalues -- 2.64884 2.68509 2.69698 2.71610 2.72946 Alpha virt. eigenvalues -- 2.73962 2.75304 2.77004 2.78463 2.79538 Alpha virt. eigenvalues -- 2.82039 2.83654 2.85211 2.88065 2.90119 Alpha virt. eigenvalues -- 2.93855 2.94077 2.95483 2.96599 2.98359 Alpha virt. eigenvalues -- 3.00344 3.01927 3.03740 3.07195 3.09324 Alpha virt. eigenvalues -- 3.11838 3.14955 3.18552 3.18921 3.19373 Alpha virt. eigenvalues -- 3.20672 3.21521 3.26768 3.28490 3.29406 Alpha virt. eigenvalues -- 3.30667 3.31701 3.32398 3.34545 3.36509 Alpha virt. eigenvalues -- 3.36571 3.39282 3.40972 3.42558 3.42812 Alpha virt. eigenvalues -- 3.44209 3.45294 3.45886 3.47288 3.48108 Alpha virt. eigenvalues -- 3.49146 3.51126 3.52124 3.53579 3.54883 Alpha virt. eigenvalues -- 3.56046 3.56733 3.57996 3.60395 3.61304 Alpha virt. eigenvalues -- 3.61866 3.61979 3.64960 3.65882 3.67114 Alpha virt. eigenvalues -- 3.68447 3.69142 3.70859 3.72484 3.73488 Alpha virt. eigenvalues -- 3.73779 3.74291 3.76185 3.76853 3.79905 Alpha virt. eigenvalues -- 3.80763 3.83107 3.85068 3.85444 3.86413 Alpha virt. eigenvalues -- 3.87615 3.89559 3.91801 3.93200 3.94420 Alpha virt. eigenvalues -- 3.96126 3.96880 3.97871 3.99474 4.00017 Alpha virt. eigenvalues -- 4.01545 4.03556 4.05159 4.05790 4.06224 Alpha virt. eigenvalues -- 4.06930 4.08878 4.09469 4.09885 4.13194 Alpha virt. eigenvalues -- 4.13540 4.15052 4.16308 4.17247 4.18706 Alpha virt. eigenvalues -- 4.19779 4.20805 4.21482 4.24480 4.26172 Alpha virt. eigenvalues -- 4.29019 4.30314 4.33068 4.34472 4.35157 Alpha virt. eigenvalues -- 4.37787 4.38984 4.39500 4.40802 4.42736 Alpha virt. eigenvalues -- 4.44917 4.46508 4.47716 4.49137 4.50709 Alpha virt. eigenvalues -- 4.51807 4.53574 4.55076 4.56355 4.58266 Alpha virt. eigenvalues -- 4.58680 4.58939 4.60784 4.62580 4.63348 Alpha virt. eigenvalues -- 4.64495 4.65758 4.66902 4.69379 4.71023 Alpha virt. eigenvalues -- 4.72095 4.74991 4.77327 4.79406 4.81233 Alpha virt. eigenvalues -- 4.82079 4.84024 4.85509 4.86909 4.88910 Alpha virt. eigenvalues -- 4.90129 4.91721 4.94905 4.97647 4.98823 Alpha virt. eigenvalues -- 5.01553 5.03002 5.03747 5.04472 5.06272 Alpha virt. eigenvalues -- 5.07119 5.07771 5.10067 5.12348 5.13196 Alpha virt. eigenvalues -- 5.14224 5.17016 5.18009 5.19371 5.19860 Alpha virt. eigenvalues -- 5.21601 5.22709 5.23702 5.26039 5.27316 Alpha virt. eigenvalues -- 5.28298 5.30833 5.32143 5.33456 5.34300 Alpha virt. eigenvalues -- 5.35262 5.41809 5.44872 5.45899 5.47689 Alpha virt. eigenvalues -- 5.50773 5.53328 5.54806 5.57075 5.59223 Alpha virt. eigenvalues -- 5.61313 5.63296 5.66058 5.68284 5.69871 Alpha virt. eigenvalues -- 5.77868 5.83103 5.84343 5.84797 5.87139 Alpha virt. eigenvalues -- 5.88162 5.91869 5.92981 5.95075 5.97209 Alpha virt. eigenvalues -- 5.99557 6.03561 6.05538 6.07593 6.10638 Alpha virt. eigenvalues -- 6.17712 6.20244 6.25969 6.27385 6.28840 Alpha virt. eigenvalues -- 6.30984 6.34006 6.37956 6.39876 6.44064 Alpha virt. eigenvalues -- 6.46418 6.50177 6.51034 6.53346 6.53999 Alpha virt. eigenvalues -- 6.55620 6.58541 6.60624 6.62644 6.66512 Alpha virt. eigenvalues -- 6.67123 6.68590 6.72024 6.72406 6.77151 Alpha virt. eigenvalues -- 6.81401 6.82047 6.83534 6.89599 6.92461 Alpha virt. eigenvalues -- 6.92660 6.96070 6.99497 7.01442 7.03337 Alpha virt. eigenvalues -- 7.05297 7.09035 7.11583 7.16246 7.17858 Alpha virt. eigenvalues -- 7.18683 7.25491 7.25939 7.30044 7.34692 Alpha virt. eigenvalues -- 7.39472 7.47211 7.48681 7.64468 7.72901 Alpha virt. eigenvalues -- 7.78448 7.80775 7.97863 8.23988 8.30373 Alpha virt. eigenvalues -- 8.39849 13.47152 14.96111 15.49186 15.67056 Alpha virt. eigenvalues -- 17.40220 17.65490 17.78429 18.09800 19.21401 Beta occ. eigenvalues -- -19.35848 -19.31729 -19.31598 -19.30045 -10.35194 Beta occ. eigenvalues -- -10.34987 -10.29495 -10.28676 -10.28604 -1.27416 Beta occ. eigenvalues -- -1.24157 -1.02742 -0.95949 -0.88061 -0.84695 Beta occ. eigenvalues -- -0.80066 -0.70709 -0.68086 -0.63543 -0.61857 Beta occ. eigenvalues -- -0.59106 -0.57178 -0.55017 -0.53319 -0.52325 Beta occ. eigenvalues -- -0.49756 -0.48973 -0.48880 -0.48336 -0.46279 Beta occ. eigenvalues -- -0.44453 -0.43798 -0.42197 -0.38862 -0.36311 Beta occ. eigenvalues -- -0.34316 Beta virt. eigenvalues -- -0.02776 0.03017 0.03333 0.03538 0.04512 Beta virt. eigenvalues -- 0.05186 0.05522 0.05854 0.06742 0.07455 Beta virt. eigenvalues -- 0.08120 0.08480 0.09146 0.10232 0.10542 Beta virt. eigenvalues -- 0.11008 0.11512 0.12191 0.12679 0.13063 Beta virt. eigenvalues -- 0.13533 0.13811 0.14269 0.14406 0.14688 Beta virt. eigenvalues -- 0.15684 0.16261 0.16450 0.16784 0.17545 Beta virt. eigenvalues -- 0.17994 0.18684 0.19176 0.19980 0.20411 Beta virt. eigenvalues -- 0.21043 0.21107 0.21689 0.22251 0.22474 Beta virt. eigenvalues -- 0.23137 0.23663 0.24606 0.25025 0.25488 Beta virt. eigenvalues -- 0.25586 0.26746 0.27024 0.27396 0.27965 Beta virt. eigenvalues -- 0.28544 0.29217 0.29505 0.29686 0.30184 Beta virt. eigenvalues -- 0.30450 0.30834 0.31443 0.31891 0.32957 Beta virt. eigenvalues -- 0.33175 0.33467 0.34245 0.34792 0.35532 Beta virt. eigenvalues -- 0.35767 0.36078 0.36909 0.37333 0.37519 Beta virt. eigenvalues -- 0.38291 0.38626 0.39202 0.39505 0.39976 Beta virt. eigenvalues -- 0.40289 0.40585 0.41275 0.41500 0.41998 Beta virt. eigenvalues -- 0.42138 0.42901 0.43240 0.43774 0.44253 Beta virt. eigenvalues -- 0.44697 0.44952 0.45656 0.45875 0.46204 Beta virt. eigenvalues -- 0.46862 0.47392 0.47924 0.48300 0.49153 Beta virt. eigenvalues -- 0.49696 0.50470 0.50991 0.51230 0.52273 Beta virt. eigenvalues -- 0.52521 0.53104 0.53807 0.54207 0.54930 Beta virt. eigenvalues -- 0.55227 0.56238 0.56323 0.57583 0.57849 Beta virt. eigenvalues -- 0.58174 0.58801 0.59142 0.60281 0.61204 Beta virt. eigenvalues -- 0.62176 0.62545 0.63093 0.63948 0.64595 Beta virt. eigenvalues -- 0.65364 0.66748 0.67523 0.68154 0.69368 Beta virt. eigenvalues -- 0.69943 0.70143 0.70924 0.71253 0.73344 Beta virt. eigenvalues -- 0.74019 0.74569 0.75019 0.75149 0.75279 Beta virt. eigenvalues -- 0.76165 0.77529 0.77970 0.79001 0.79793 Beta virt. eigenvalues -- 0.80180 0.80711 0.80991 0.81466 0.82329 Beta virt. eigenvalues -- 0.83139 0.83470 0.83918 0.84572 0.85137 Beta virt. eigenvalues -- 0.86025 0.86953 0.87361 0.88549 0.88785 Beta virt. eigenvalues -- 0.89275 0.89656 0.90328 0.90753 0.91401 Beta virt. eigenvalues -- 0.92445 0.92871 0.94162 0.94658 0.94955 Beta virt. eigenvalues -- 0.95219 0.95506 0.96643 0.96935 0.97224 Beta virt. eigenvalues -- 0.98030 0.98314 0.99565 1.00185 1.00608 Beta virt. eigenvalues -- 1.01249 1.02332 1.02721 1.03524 1.04249 Beta virt. eigenvalues -- 1.05252 1.06017 1.06210 1.06849 1.07407 Beta virt. eigenvalues -- 1.07990 1.08791 1.09518 1.10375 1.10716 Beta virt. eigenvalues -- 1.11950 1.12085 1.12576 1.13476 1.13885 Beta virt. eigenvalues -- 1.14625 1.15177 1.16126 1.16624 1.16907 Beta virt. eigenvalues -- 1.17294 1.18769 1.19408 1.19906 1.21798 Beta virt. eigenvalues -- 1.22053 1.22439 1.22915 1.24710 1.25042 Beta virt. eigenvalues -- 1.25460 1.27160 1.27277 1.28803 1.29220 Beta virt. eigenvalues -- 1.29889 1.30035 1.31928 1.32484 1.33240 Beta virt. eigenvalues -- 1.33797 1.35480 1.35932 1.36174 1.37040 Beta virt. eigenvalues -- 1.38367 1.38708 1.39619 1.40052 1.40656 Beta virt. eigenvalues -- 1.41367 1.42552 1.43967 1.45149 1.46451 Beta virt. eigenvalues -- 1.47224 1.47680 1.48315 1.48919 1.49560 Beta virt. eigenvalues -- 1.49737 1.50574 1.51389 1.52463 1.53921 Beta virt. eigenvalues -- 1.54521 1.55162 1.56025 1.56416 1.56988 Beta virt. eigenvalues -- 1.57791 1.58279 1.58809 1.59770 1.60232 Beta virt. eigenvalues -- 1.61023 1.61471 1.61597 1.63233 1.64450 Beta virt. eigenvalues -- 1.64639 1.65867 1.66312 1.67731 1.68128 Beta virt. eigenvalues -- 1.69246 1.69672 1.70722 1.71218 1.71515 Beta virt. eigenvalues -- 1.73493 1.73938 1.74287 1.74909 1.75569 Beta virt. eigenvalues -- 1.77196 1.77378 1.77755 1.79583 1.80024 Beta virt. eigenvalues -- 1.81019 1.81729 1.83135 1.84621 1.84951 Beta virt. eigenvalues -- 1.85485 1.86611 1.87307 1.88116 1.88526 Beta virt. eigenvalues -- 1.89329 1.89884 1.91494 1.92876 1.93703 Beta virt. eigenvalues -- 1.93961 1.95626 1.97105 1.98215 1.98819 Beta virt. eigenvalues -- 1.99306 2.00779 2.01652 2.03010 2.04015 Beta virt. eigenvalues -- 2.05781 2.05983 2.07892 2.08595 2.09582 Beta virt. eigenvalues -- 2.10577 2.11417 2.12516 2.12958 2.13613 Beta virt. eigenvalues -- 2.14383 2.16408 2.17415 2.18199 2.20134 Beta virt. eigenvalues -- 2.20528 2.21223 2.22042 2.23399 2.23918 Beta virt. eigenvalues -- 2.25245 2.27746 2.28975 2.29732 2.29954 Beta virt. eigenvalues -- 2.31464 2.33540 2.33936 2.34726 2.35192 Beta virt. eigenvalues -- 2.36967 2.37347 2.39498 2.40751 2.41854 Beta virt. eigenvalues -- 2.43447 2.44622 2.45626 2.47712 2.48054 Beta virt. eigenvalues -- 2.48978 2.50180 2.52458 2.54236 2.55252 Beta virt. eigenvalues -- 2.56420 2.60143 2.61736 2.62544 2.63460 Beta virt. eigenvalues -- 2.64200 2.65181 2.68698 2.69971 2.71899 Beta virt. eigenvalues -- 2.73323 2.74030 2.75690 2.77180 2.78784 Beta virt. eigenvalues -- 2.79741 2.82167 2.83873 2.85340 2.88272 Beta virt. eigenvalues -- 2.90185 2.93978 2.94346 2.95756 2.96890 Beta virt. eigenvalues -- 2.98999 3.00439 3.02183 3.03934 3.07526 Beta virt. eigenvalues -- 3.09471 3.12040 3.15206 3.18697 3.19126 Beta virt. eigenvalues -- 3.19514 3.20790 3.21850 3.26888 3.28986 Beta virt. eigenvalues -- 3.29479 3.30915 3.32117 3.32479 3.34605 Beta virt. eigenvalues -- 3.36614 3.36854 3.39487 3.41096 3.42755 Beta virt. eigenvalues -- 3.43030 3.44335 3.45341 3.45962 3.47342 Beta virt. eigenvalues -- 3.48341 3.49446 3.51193 3.52145 3.53630 Beta virt. eigenvalues -- 3.55006 3.56170 3.56771 3.58049 3.60498 Beta virt. eigenvalues -- 3.61375 3.61958 3.62019 3.65057 3.66002 Beta virt. eigenvalues -- 3.67202 3.68583 3.69209 3.70964 3.72563 Beta virt. eigenvalues -- 3.73567 3.73887 3.74358 3.76208 3.76934 Beta virt. eigenvalues -- 3.79961 3.80839 3.83153 3.85135 3.85471 Beta virt. eigenvalues -- 3.86437 3.87661 3.89619 3.91873 3.93278 Beta virt. eigenvalues -- 3.94431 3.96266 3.96913 3.97893 3.99539 Beta virt. eigenvalues -- 4.00050 4.01599 4.03583 4.05229 4.05894 Beta virt. eigenvalues -- 4.06309 4.07021 4.08940 4.09522 4.09914 Beta virt. eigenvalues -- 4.13274 4.13588 4.15089 4.16392 4.17359 Beta virt. eigenvalues -- 4.18809 4.19805 4.20888 4.21745 4.24545 Beta virt. eigenvalues -- 4.26227 4.29098 4.30649 4.33196 4.34532 Beta virt. eigenvalues -- 4.35439 4.37970 4.39086 4.40118 4.40873 Beta virt. eigenvalues -- 4.42946 4.45072 4.46838 4.47810 4.49314 Beta virt. eigenvalues -- 4.50776 4.51893 4.53760 4.55430 4.56512 Beta virt. eigenvalues -- 4.58483 4.58928 4.59140 4.61303 4.62975 Beta virt. eigenvalues -- 4.63740 4.64659 4.65991 4.67489 4.69802 Beta virt. eigenvalues -- 4.71406 4.72334 4.75050 4.77925 4.79461 Beta virt. eigenvalues -- 4.81280 4.82218 4.84575 4.86122 4.87074 Beta virt. eigenvalues -- 4.88957 4.90362 4.91892 4.95398 4.97883 Beta virt. eigenvalues -- 4.98858 5.01615 5.03040 5.03813 5.04555 Beta virt. eigenvalues -- 5.06304 5.07142 5.07800 5.10125 5.12534 Beta virt. eigenvalues -- 5.13269 5.14253 5.17156 5.18045 5.19454 Beta virt. eigenvalues -- 5.19900 5.21667 5.22790 5.23798 5.26140 Beta virt. eigenvalues -- 5.27356 5.28334 5.30881 5.32222 5.33504 Beta virt. eigenvalues -- 5.34393 5.35407 5.41857 5.44911 5.45918 Beta virt. eigenvalues -- 5.47763 5.50840 5.53375 5.54849 5.57153 Beta virt. eigenvalues -- 5.59249 5.61425 5.63376 5.66193 5.68633 Beta virt. eigenvalues -- 5.69973 5.78365 5.83174 5.84408 5.84944 Beta virt. eigenvalues -- 5.87302 5.88390 5.92014 5.93102 5.95165 Beta virt. eigenvalues -- 5.97994 6.01433 6.04508 6.05867 6.07789 Beta virt. eigenvalues -- 6.11088 6.17820 6.21001 6.26541 6.30100 Beta virt. eigenvalues -- 6.31422 6.32091 6.34316 6.39027 6.41061 Beta virt. eigenvalues -- 6.44760 6.46924 6.51128 6.51795 6.53688 Beta virt. eigenvalues -- 6.54375 6.57081 6.59011 6.61712 6.63963 Beta virt. eigenvalues -- 6.66731 6.68400 6.69870 6.72533 6.74231 Beta virt. eigenvalues -- 6.77350 6.81464 6.87845 6.88248 6.89954 Beta virt. eigenvalues -- 6.92608 6.93953 6.98313 7.01389 7.01571 Beta virt. eigenvalues -- 7.03944 7.06739 7.09448 7.11710 7.17599 Beta virt. eigenvalues -- 7.19740 7.21325 7.25623 7.26954 7.32319 Beta virt. eigenvalues -- 7.35229 7.40668 7.47655 7.51703 7.64495 Beta virt. eigenvalues -- 7.72910 7.79171 7.81156 7.99212 8.24177 Beta virt. eigenvalues -- 8.31229 8.39855 13.49942 14.96112 15.50320 Beta virt. eigenvalues -- 15.67310 17.40215 17.65510 17.78427 18.09819 Beta virt. eigenvalues -- 19.21443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372235 0.381367 -0.009119 -0.012358 0.020179 -0.000054 2 C 0.381367 6.235050 0.407674 0.420072 -0.217764 -0.096984 3 H -0.009119 0.407674 0.400500 -0.000686 -0.012382 -0.010271 4 H -0.012358 0.420072 -0.000686 0.388848 -0.042170 -0.024812 5 C 0.020179 -0.217764 -0.012382 -0.042170 5.791261 0.351494 6 H -0.000054 -0.096984 -0.010271 -0.024812 0.351494 0.494906 7 C -0.000414 0.030541 -0.018888 0.005704 -0.116844 -0.036877 8 H 0.001054 -0.040192 -0.031999 -0.007337 -0.148385 0.019007 9 H -0.023710 -0.010003 0.000605 0.005047 0.023430 0.003597 10 C 0.007632 -0.027365 0.001410 -0.002250 0.015384 -0.025677 11 H 0.001043 0.007896 0.001896 -0.001030 0.042995 0.006984 12 C 0.001900 -0.004522 0.000306 -0.000323 -0.046310 -0.001461 13 H -0.000196 -0.000209 0.000260 0.000110 0.002348 -0.000593 14 H 0.001041 0.001069 -0.000162 -0.000186 0.004139 0.002165 15 H 0.000144 0.000041 -0.000039 -0.000024 -0.002015 -0.000694 16 O -0.009738 0.040893 0.017749 0.026468 -0.185561 -0.086952 17 O -0.000973 -0.001163 -0.002299 0.000893 -0.111330 0.008537 18 H 0.000373 -0.004352 -0.001144 -0.001003 0.027082 0.008874 19 O 0.000369 0.000254 -0.000834 0.000379 0.039633 -0.009652 20 O -0.002104 0.000669 0.000726 -0.000306 0.008830 0.012917 7 8 9 10 11 12 1 H -0.000414 0.001054 -0.023710 0.007632 0.001043 0.001900 2 C 0.030541 -0.040192 -0.010003 -0.027365 0.007896 -0.004522 3 H -0.018888 -0.031999 0.000605 0.001410 0.001896 0.000306 4 H 0.005704 -0.007337 0.005047 -0.002250 -0.001030 -0.000323 5 C -0.116844 -0.148385 0.023430 0.015384 0.042995 -0.046310 6 H -0.036877 0.019007 0.003597 -0.025677 0.006984 -0.001461 7 C 6.190915 0.263069 0.315660 -0.239039 -0.106119 0.161079 8 H 0.263069 0.723532 -0.095071 -0.037423 -0.019296 -0.025539 9 H 0.315660 -0.095071 0.679170 -0.009725 0.011005 -0.114902 10 C -0.239039 -0.037423 -0.009725 6.348425 0.238762 -0.528147 11 H -0.106119 -0.019296 0.011005 0.238762 0.574864 -0.140889 12 C 0.161079 -0.025539 -0.114902 -0.528147 -0.140889 6.618245 13 H 0.013493 -0.017273 0.003845 -0.024746 -0.000185 0.413407 14 H -0.029223 -0.000637 -0.035291 -0.050460 -0.000458 0.416784 15 H 0.001362 0.006818 -0.005875 -0.002303 -0.022784 0.411986 16 O 0.098559 0.024175 -0.009761 0.033157 0.007024 -0.001792 17 O 0.070629 0.001119 0.003155 0.017294 -0.113171 -0.004800 18 H -0.022575 0.001780 -0.001576 0.009628 0.007339 -0.000475 19 O 0.047997 0.002706 -0.025939 -0.312849 0.038276 0.089341 20 O -0.081816 0.015920 0.006626 -0.041590 -0.009407 0.013183 13 14 15 16 17 18 1 H -0.000196 0.001041 0.000144 -0.009738 -0.000973 0.000373 2 C -0.000209 0.001069 0.000041 0.040893 -0.001163 -0.004352 3 H 0.000260 -0.000162 -0.000039 0.017749 -0.002299 -0.001144 4 H 0.000110 -0.000186 -0.000024 0.026468 0.000893 -0.001003 5 C 0.002348 0.004139 -0.002015 -0.185561 -0.111330 0.027082 6 H -0.000593 0.002165 -0.000694 -0.086952 0.008537 0.008874 7 C 0.013493 -0.029223 0.001362 0.098559 0.070629 -0.022575 8 H -0.017273 -0.000637 0.006818 0.024175 0.001119 0.001780 9 H 0.003845 -0.035291 -0.005875 -0.009761 0.003155 -0.001576 10 C -0.024746 -0.050460 -0.002303 0.033157 0.017294 0.009628 11 H -0.000185 -0.000458 -0.022784 0.007024 -0.113171 0.007339 12 C 0.413407 0.416784 0.411986 -0.001792 -0.004800 -0.000475 13 H 0.367942 -0.009567 -0.009591 -0.000869 0.000279 -0.000166 14 H -0.009567 0.411112 -0.012784 0.000056 -0.001490 0.000005 15 H -0.009591 -0.012784 0.396916 0.000432 0.001027 -0.000030 16 O -0.000869 0.000056 0.000432 8.751163 -0.202300 0.016060 17 O 0.000279 -0.001490 0.001027 -0.202300 8.414852 0.166720 18 H -0.000166 0.000005 -0.000030 0.016060 0.166720 0.666651 19 O -0.001851 0.017787 -0.013441 0.001784 -0.000015 0.001073 20 O -0.002641 0.015760 0.004244 -0.003411 0.002947 -0.000354 19 20 1 H 0.000369 -0.002104 2 C 0.000254 0.000669 3 H -0.000834 0.000726 4 H 0.000379 -0.000306 5 C 0.039633 0.008830 6 H -0.009652 0.012917 7 C 0.047997 -0.081816 8 H 0.002706 0.015920 9 H -0.025939 0.006626 10 C -0.312849 -0.041590 11 H 0.038276 -0.009407 12 C 0.089341 0.013183 13 H -0.001851 -0.002641 14 H 0.017787 0.015760 15 H -0.013441 0.004244 16 O 0.001784 -0.003411 17 O -0.000015 0.002947 18 H 0.001073 -0.000354 19 O 8.689864 -0.297180 20 O -0.297180 8.767573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000741 -0.000122 0.000456 0.000361 0.000662 -0.001030 2 C -0.000122 0.000636 -0.000405 0.000726 -0.001962 0.001226 3 H 0.000456 -0.000405 0.000699 -0.000362 0.000525 -0.000074 4 H 0.000361 0.000726 -0.000362 0.000146 0.000418 -0.000410 5 C 0.000662 -0.001962 0.000525 0.000418 0.019852 -0.009148 6 H -0.001030 0.001226 -0.000074 -0.000410 -0.009148 0.003248 7 C 0.000912 0.001351 0.000829 -0.000722 0.003668 0.000769 8 H -0.003429 -0.000186 -0.002628 0.000109 -0.026840 0.007108 9 H 0.003226 -0.001212 0.000561 -0.000183 0.008478 -0.003131 10 C -0.001511 -0.000279 0.000162 0.000177 -0.002561 0.002337 11 H -0.000103 -0.000056 0.000098 -0.000029 0.001642 -0.000100 12 C -0.000348 0.000209 0.000052 0.000062 0.002225 0.000060 13 H -0.000028 -0.000159 0.000026 -0.000007 0.000289 -0.000139 14 H -0.000094 0.000243 -0.000009 0.000010 -0.000174 0.000247 15 H 0.000021 0.000050 -0.000006 0.000008 0.000200 0.000009 16 O 0.000437 -0.000737 0.000255 -0.000112 0.002766 -0.000820 17 O -0.000135 0.000327 -0.000062 0.000108 -0.000575 -0.000035 18 H 0.000019 -0.000104 0.000014 -0.000002 0.000240 -0.000327 19 O 0.000726 -0.000375 0.000022 0.000059 0.006858 -0.009375 20 O -0.000379 -0.000169 -0.000144 -0.000029 -0.003085 0.005701 7 8 9 10 11 12 1 H 0.000912 -0.003429 0.003226 -0.001511 -0.000103 -0.000348 2 C 0.001351 -0.000186 -0.001212 -0.000279 -0.000056 0.000209 3 H 0.000829 -0.002628 0.000561 0.000162 0.000098 0.000052 4 H -0.000722 0.000109 -0.000183 0.000177 -0.000029 0.000062 5 C 0.003668 -0.026840 0.008478 -0.002561 0.001642 0.002225 6 H 0.000769 0.007108 -0.003131 0.002337 -0.000100 0.000060 7 C 0.041484 -0.050105 0.007775 0.000480 -0.001698 0.010128 8 H -0.050105 0.137758 -0.034808 -0.005751 -0.007982 -0.003681 9 H 0.007775 -0.034808 0.006496 -0.002844 0.001875 0.012493 10 C 0.000480 -0.005751 -0.002844 -0.053294 -0.004545 0.031450 11 H -0.001698 -0.007982 0.001875 -0.004545 0.008578 -0.001110 12 C 0.010128 -0.003681 0.012493 0.031450 -0.001110 -0.021151 13 H -0.002578 -0.012396 0.003768 0.004368 0.002679 0.004461 14 H 0.001432 0.006552 -0.002432 0.008245 -0.000538 -0.012746 15 H 0.002800 0.003161 -0.001210 -0.008540 -0.002596 0.000846 16 O 0.000213 -0.006476 0.001458 0.000468 0.000885 0.000061 17 O 0.000091 0.002235 -0.000355 -0.001147 -0.001354 0.000469 18 H -0.000177 -0.000422 0.000068 0.000210 0.000217 0.000014 19 O 0.008090 -0.011103 0.004417 -0.000276 0.006009 -0.015949 20 O -0.012242 0.006556 -0.005883 0.026322 0.002054 -0.006105 13 14 15 16 17 18 1 H -0.000028 -0.000094 0.000021 0.000437 -0.000135 0.000019 2 C -0.000159 0.000243 0.000050 -0.000737 0.000327 -0.000104 3 H 0.000026 -0.000009 -0.000006 0.000255 -0.000062 0.000014 4 H -0.000007 0.000010 0.000008 -0.000112 0.000108 -0.000002 5 C 0.000289 -0.000174 0.000200 0.002766 -0.000575 0.000240 6 H -0.000139 0.000247 0.000009 -0.000820 -0.000035 -0.000327 7 C -0.002578 0.001432 0.002800 0.000213 0.000091 -0.000177 8 H -0.012396 0.006552 0.003161 -0.006476 0.002235 -0.000422 9 H 0.003768 -0.002432 -0.001210 0.001458 -0.000355 0.000068 10 C 0.004368 0.008245 -0.008540 0.000468 -0.001147 0.000210 11 H 0.002679 -0.000538 -0.002596 0.000885 -0.001354 0.000217 12 C 0.004461 -0.012746 0.000846 0.000061 0.000469 0.000014 13 H 0.012824 -0.004980 -0.009465 0.000341 -0.000366 0.000011 14 H -0.004980 0.002056 0.004128 -0.000202 0.000175 -0.000010 15 H -0.009465 0.004128 0.010431 -0.000101 0.000233 -0.000004 16 O 0.000341 -0.000202 -0.000101 0.001871 -0.000943 0.000334 17 O -0.000366 0.000175 0.000233 -0.000943 0.001949 -0.000414 18 H 0.000011 -0.000010 -0.000004 0.000334 -0.000414 0.000283 19 O -0.003066 0.000792 0.006135 0.001546 -0.000230 0.000267 20 O 0.003551 -0.006056 -0.005674 -0.001195 0.000516 -0.000116 19 20 1 H 0.000726 -0.000379 2 C -0.000375 -0.000169 3 H 0.000022 -0.000144 4 H 0.000059 -0.000029 5 C 0.006858 -0.003085 6 H -0.009375 0.005701 7 C 0.008090 -0.012242 8 H -0.011103 0.006556 9 H 0.004417 -0.005883 10 C -0.000276 0.026322 11 H 0.006009 0.002054 12 C -0.015949 -0.006105 13 H -0.003066 0.003551 14 H 0.000792 -0.006056 15 H 0.006135 -0.005674 16 O 0.001546 -0.001195 17 O -0.000230 0.000516 18 H 0.000267 -0.000116 19 O 0.477353 -0.171632 20 O -0.171632 0.864012 Mulliken charges and spin densities: 1 2 1 H 0.271330 0.000382 2 C -1.122972 -0.000997 3 H 0.256697 0.000011 4 H 0.244963 0.000329 5 C 0.555988 0.003478 6 H 0.385545 -0.003885 7 C -0.547211 0.012501 8 H 0.363971 -0.002328 9 H 0.279712 -0.001442 10 C 0.629882 -0.006528 11 H 0.475255 0.003928 12 C -1.257070 0.001441 13 H 0.266204 -0.000864 14 H 0.270341 -0.003361 15 H 0.246610 0.000425 16 O -0.517137 0.000051 17 O -0.249910 0.000487 18 H 0.126091 0.000103 19 O -0.267703 0.300266 20 O -0.410587 0.696004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.349981 -0.000276 5 C 0.941533 -0.000407 7 C 0.096472 0.008731 10 C 1.105137 -0.002600 12 C -0.473916 -0.002359 16 O -0.517137 0.000051 17 O -0.123819 0.000590 19 O -0.267703 0.300266 20 O -0.410587 0.696004 Electronic spatial extent (au): = 1393.3946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1462 Y= -0.2289 Z= 0.9521 Tot= 1.5075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6198 YY= -53.2194 ZZ= -54.7852 XY= -2.2565 XZ= -8.6511 YZ= -3.5706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0783 YY= 1.3221 ZZ= -0.2437 XY= -2.2565 XZ= -8.6511 YZ= -3.5706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1704 YYY= 11.0888 ZZZ= -3.7790 XYY= 5.9537 XXY= 8.2465 XXZ= -3.3518 XZZ= 9.7075 YZZ= 7.7646 YYZ= -9.0734 XYZ= -6.1199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.0085 YYYY= -392.4110 ZZZZ= -286.9400 XXXY= 14.2097 XXXZ= -22.1749 YYYX= 30.6982 YYYZ= -14.4300 ZZZX= -1.5952 ZZZY= -6.9029 XXYY= -227.8095 XXZZ= -226.4287 YYZZ= -110.9458 XXYZ= -18.9656 YYXZ= -13.7759 ZZXY= 9.0316 N-N= 5.034448235696D+02 E-N=-2.174035243941D+03 KE= 4.950182381654D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00731 -0.00261 -0.00244 2 C(13) 0.00010 0.11504 0.04105 0.03837 3 H(1) 0.00003 0.13934 0.04972 0.04648 4 H(1) 0.00006 0.25993 0.09275 0.08670 5 C(13) -0.00076 -0.85004 -0.30332 -0.28354 6 H(1) 0.00000 -0.00869 -0.00310 -0.00290 7 C(13) 0.00357 4.01742 1.43351 1.34007 8 H(1) -0.00043 -1.93932 -0.69200 -0.64689 9 H(1) -0.00008 -0.37495 -0.13379 -0.12507 10 C(13) -0.00991 -11.13542 -3.97339 -3.71437 11 H(1) -0.00032 -1.45005 -0.51741 -0.48368 12 C(13) 0.00432 4.86203 1.73489 1.62180 13 H(1) -0.00040 -1.77149 -0.63211 -0.59090 14 H(1) -0.00006 -0.28469 -0.10159 -0.09496 15 H(1) -0.00025 -1.13518 -0.40506 -0.37866 16 O(17) -0.00003 0.01685 0.00601 0.00562 17 O(17) 0.00022 -0.13406 -0.04784 -0.04472 18 H(1) -0.00001 -0.04786 -0.01708 -0.01596 19 O(17) 0.04125 -25.00849 -8.92365 -8.34193 20 O(17) 0.04027 -24.41405 -8.71154 -8.14365 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002034 -0.000483 -0.001551 2 Atom 0.002499 -0.001274 -0.001225 3 Atom 0.001283 -0.000896 -0.000387 4 Atom 0.001996 -0.000937 -0.001059 5 Atom 0.006365 -0.003411 -0.002954 6 Atom 0.012143 -0.005348 -0.006795 7 Atom -0.001650 0.004906 -0.003257 8 Atom -0.001057 -0.002866 0.003923 9 Atom -0.001393 -0.002502 0.003894 10 Atom -0.006339 -0.007698 0.014037 11 Atom -0.003961 -0.001232 0.005193 12 Atom -0.000932 -0.009345 0.010277 13 Atom -0.003036 -0.003234 0.006270 14 Atom -0.005867 -0.005172 0.011039 15 Atom -0.000781 -0.003274 0.004055 16 Atom 0.003335 -0.001667 -0.001668 17 Atom 0.002768 -0.000526 -0.002242 18 Atom 0.001967 -0.000265 -0.001702 19 Atom 1.347920 -0.715355 -0.632566 20 Atom 2.410942 -1.221684 -1.189258 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002326 0.001204 -0.000636 2 Atom -0.001382 0.001302 -0.000277 3 Atom -0.000766 0.001373 -0.000429 4 Atom -0.000666 0.000459 -0.000092 5 Atom -0.000692 0.003821 -0.000039 6 Atom -0.000639 0.000032 0.000411 7 Atom -0.013067 0.011954 -0.006491 8 Atom -0.000612 0.004315 -0.000364 9 Atom -0.003991 0.009238 -0.006272 10 Atom 0.001459 0.006789 0.004063 11 Atom 0.004646 0.006584 0.010793 12 Atom 0.008913 -0.014812 -0.004721 13 Atom 0.000457 -0.000320 0.001301 14 Atom 0.001756 -0.006065 -0.001999 15 Atom -0.003257 -0.006197 0.004359 16 Atom 0.001306 0.002041 0.000271 17 Atom 0.004312 0.002576 0.001882 18 Atom 0.002357 0.000093 0.000100 19 Atom -0.601637 -0.578803 0.160407 20 Atom -1.056045 -1.056740 0.268551 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.042 -0.372 -0.348 -0.4854 -0.4415 0.7547 1 H(1) Bbb -0.0018 -0.968 -0.345 -0.323 0.2628 0.7495 0.6076 Bcc 0.0038 2.010 0.717 0.671 0.8339 -0.4932 0.2477 Baa -0.0018 -0.244 -0.087 -0.081 0.3994 0.7485 -0.5294 2 C(13) Bbb -0.0015 -0.204 -0.073 -0.068 -0.0547 0.5959 0.8012 Bcc 0.0033 0.448 0.160 0.149 0.9151 -0.2911 0.2789 Baa -0.0012 -0.618 -0.221 -0.206 -0.5045 -0.0651 0.8609 3 H(1) Bbb -0.0011 -0.607 -0.217 -0.202 0.1975 0.9620 0.1885 Bcc 0.0023 1.225 0.437 0.409 0.8405 -0.2651 0.4725 Baa -0.0011 -0.601 -0.215 -0.201 -0.1692 -0.1190 0.9784 4 H(1) Bbb -0.0011 -0.576 -0.206 -0.192 0.1876 0.9707 0.1505 Bcc 0.0022 1.178 0.420 0.393 0.9676 -0.2090 0.1419 Baa -0.0044 -0.585 -0.209 -0.195 -0.3401 -0.2104 0.9166 5 C(13) Bbb -0.0034 -0.457 -0.163 -0.153 -0.0161 0.9758 0.2180 Bcc 0.0078 1.043 0.372 0.348 0.9403 -0.0594 0.3352 Baa -0.0069 -3.684 -1.315 -1.229 -0.0103 -0.2590 0.9658 6 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.0350 0.9652 0.2592 Bcc 0.0122 6.491 2.316 2.165 0.9993 -0.0365 0.0009 Baa -0.0158 -2.118 -0.756 -0.706 0.7629 0.3026 -0.5712 7 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 0.2328 0.6957 0.6795 Bcc 0.0216 2.897 1.034 0.966 -0.6031 0.6514 -0.4603 Baa -0.0037 -1.975 -0.705 -0.659 0.8056 0.4001 -0.4369 8 H(1) Bbb -0.0028 -1.470 -0.525 -0.490 -0.3161 0.9141 0.2540 Bcc 0.0065 3.445 1.229 1.149 0.5010 -0.0665 0.8629 Baa -0.0085 -4.519 -1.612 -1.507 0.7399 -0.1850 -0.6467 9 H(1) Bbb -0.0057 -3.036 -1.083 -1.013 0.3991 0.8946 0.2008 Bcc 0.0142 7.555 2.696 2.520 0.5414 -0.4067 0.7358 Baa -0.0086 -1.160 -0.414 -0.387 -0.6655 0.7434 0.0660 10 C(13) Bbb -0.0082 -1.101 -0.393 -0.367 0.6891 0.6460 -0.3283 Bcc 0.0168 2.261 0.807 0.754 0.2867 0.1730 0.9423 Baa -0.0093 -4.961 -1.770 -1.655 0.0855 0.7801 -0.6198 11 H(1) Bbb -0.0071 -3.802 -1.357 -1.268 0.9261 -0.2917 -0.2393 Bcc 0.0164 8.763 3.127 2.923 0.3675 0.5535 0.7473 Baa -0.0160 -2.148 -0.766 -0.716 -0.6602 0.7101 -0.2445 12 C(13) Bbb -0.0070 -0.943 -0.336 -0.315 0.4808 0.6497 0.5888 Bcc 0.0230 3.091 1.103 1.031 -0.5770 -0.2712 0.7704 Baa -0.0038 -2.003 -0.715 -0.668 -0.5717 0.8111 -0.1235 13 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.8200 0.5698 -0.0534 Bcc 0.0065 3.442 1.228 1.148 -0.0271 0.1318 0.9909 Baa -0.0082 -4.387 -1.565 -1.463 0.9010 -0.3569 0.2466 14 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 0.3037 0.9249 0.2288 Bcc 0.0133 7.103 2.535 2.369 -0.3098 -0.1313 0.9417 Baa -0.0055 -2.945 -1.051 -0.982 0.5128 0.8566 -0.0581 15 H(1) Bbb -0.0049 -2.628 -0.938 -0.877 0.6762 -0.3613 0.6420 Bcc 0.0104 5.573 1.989 1.859 -0.5290 0.3685 0.7645 Baa -0.0025 0.178 0.063 0.059 -0.3789 0.3297 0.8647 16 O(17) Bbb -0.0019 0.137 0.049 0.046 -0.0792 0.9194 -0.3853 Bcc 0.0044 -0.315 -0.112 -0.105 0.9220 0.2145 0.3223 Baa -0.0035 0.256 0.091 0.085 -0.3951 0.8223 -0.4096 17 O(17) Bbb -0.0033 0.240 0.086 0.080 -0.4922 0.1870 0.8502 Bcc 0.0069 -0.496 -0.177 -0.165 0.7757 0.5375 0.3308 Baa -0.0018 -0.947 -0.338 -0.316 -0.4671 0.7594 -0.4528 18 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 -0.2617 0.3705 0.8912 Bcc 0.0035 1.847 0.659 0.616 0.8446 0.5348 0.0257 Baa -0.8781 63.541 22.673 21.195 0.2509 0.9672 -0.0404 19 O(17) Bbb -0.7893 57.110 20.378 19.050 0.2546 -0.0256 0.9667 Bcc 1.6674 -120.650 -43.051 -40.245 0.9339 -0.2528 -0.2527 Baa -1.5125 109.442 39.051 36.506 0.3316 0.8724 0.3591 20 O(17) Bbb -1.4682 106.238 37.908 35.437 0.1305 -0.4194 0.8984 Bcc 2.9807 -215.679 -76.960 -71.943 0.9344 -0.2510 -0.2529 --------------------------------------------------------------------------------- 1\1\GINC-NODE369\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.675208 2657,-2.5628090125,0.0050664147\C,-2.1757883703,-1.6209184311,-0.21378 07169\H,-2.4484260311,-1.6127912971,-1.2696020954\H,-3.0861238234,-1.5 634792196,0.3798264568\C,-1.250817936,-0.4606584078,0.1083084232\H,-1. 0047556329,-0.4664425266,1.1732106171\C,0.0225626743,-0.522099756,-0.7 294895265\H,-0.2492201956,-0.3688422018,-1.7761694605\H,0.4419609677,- 1.5266845717,-0.6470821538\C,1.1188722819,0.4699896855,-0.3805287576\H ,0.7396928767,1.4881110364,-0.3935963714\C,2.3417325447,0.3333209323,- 1.2623393135\H,2.069024846,0.5436086753,-2.2960333022\H,2.7434162089,- 0.6775616781,-1.2062233601\H,3.1155842704,1.0374519024,-0.9607522678\O ,-2.0320501486,0.7037933362,-0.1650119349\O,-1.4213394323,1.8365603621 ,0.4452173257\H,-1.9866049115,1.970591118,1.2124617483\O,1.5083141612, 0.3215575693,1.0250939304\O,1.9574659158,-0.8679555152,1.2969253444\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8653877\S2=0.754658\S2-1=0.\ S2A=0.750014\RMSD=5.447e-09\RMSF=8.264e-06\Dipole=-0.4517611,-0.063091 1,-0.3790888\Quadrupole=-0.9655162,0.5593772,0.406139,2.2744535,-6.289 4782,2.5721785\PG=C01 [X(C5H11O4)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 2 days 3 hours 14 minutes 12.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:21:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r002.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.6752082657,-2.5628090125,0.0050664147 C,0,-2.1757883703,-1.6209184311,-0.2137807169 H,0,-2.4484260311,-1.6127912971,-1.2696020954 H,0,-3.0861238234,-1.5634792196,0.3798264568 C,0,-1.250817936,-0.4606584078,0.1083084232 H,0,-1.0047556329,-0.4664425266,1.1732106171 C,0,0.0225626743,-0.522099756,-0.7294895265 H,0,-0.2492201956,-0.3688422018,-1.7761694605 H,0,0.4419609677,-1.5266845717,-0.6470821538 C,0,1.1188722819,0.4699896855,-0.3805287576 H,0,0.7396928767,1.4881110364,-0.3935963714 C,0,2.3417325447,0.3333209323,-1.2623393135 H,0,2.069024846,0.5436086753,-2.2960333022 H,0,2.7434162089,-0.6775616781,-1.2062233601 H,0,3.1155842704,1.0374519024,-0.9607522678 O,0,-2.0320501486,0.7037933362,-0.1650119349 O,0,-1.4213394323,1.8365603621,0.4452173257 H,0,-1.9866049115,1.970591118,1.2124617483 O,0,1.5083141612,0.3215575693,1.0250939304 O,0,1.9574659158,-0.8679555152,1.2969253444 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) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5184 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.093 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5255 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4286 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5192 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5138 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4661 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4243 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4201 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6979 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7736 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5773 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6091 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7035 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8633 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.1753 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.426 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.3009 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.29 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.5954 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.2365 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.4377 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.7387 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.2806 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.943 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.8393 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.9361 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.9658 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.2307 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0696 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.4844 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.5579 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.453 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.5901 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7555 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6816 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.4123 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.893 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.3791 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5658 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6327 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.7547 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.627 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.6976 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.6459 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.9724 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.703 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.2488 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.3695 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -57.6941 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 65.967 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -50.107 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -172.082 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -171.9048 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 72.0212 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -49.9538 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -50.8148 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -166.8888 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 71.1362 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 163.7673 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.7326 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -75.4991 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -54.5975 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 179.9394 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 57.0064 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 67.5068 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -57.9562 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 179.1108 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -176.8846 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.6523 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -65.2807 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.3827 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -57.3246 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -178.1402 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -63.0083 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 177.2844 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 56.4688 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -174.3111 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 65.9817 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -54.834 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 59.9865 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 177.5981 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -64.9189 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -103.4946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.675208 -2.562809 0.005066 2 6 0 -2.175788 -1.620918 -0.213781 3 1 0 -2.448426 -1.612791 -1.269602 4 1 0 -3.086124 -1.563479 0.379826 5 6 0 -1.250818 -0.460658 0.108308 6 1 0 -1.004756 -0.466443 1.173211 7 6 0 0.022563 -0.522100 -0.729490 8 1 0 -0.249220 -0.368842 -1.776169 9 1 0 0.441961 -1.526685 -0.647082 10 6 0 1.118872 0.469990 -0.380529 11 1 0 0.739693 1.488111 -0.393596 12 6 0 2.341733 0.333321 -1.262339 13 1 0 2.069025 0.543609 -2.296033 14 1 0 2.743416 -0.677562 -1.206223 15 1 0 3.115584 1.037452 -0.960752 16 8 0 -2.032050 0.703793 -0.165012 17 8 0 -1.421339 1.836560 0.445217 18 1 0 -1.986605 1.970591 1.212462 19 8 0 1.508314 0.321558 1.025094 20 8 0 1.957466 -0.867956 1.296925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088867 0.000000 3 H 1.767818 1.090484 0.000000 4 H 1.769121 1.088292 1.769097 0.000000 5 C 2.147045 1.518392 2.158776 2.158306 0.000000 6 H 2.491750 2.151250 3.060332 2.482950 1.092976 7 C 2.754359 2.511196 2.754472 3.461067 1.525509 8 H 3.165396 2.778564 2.576922 3.758124 2.136091 9 H 2.445661 2.655041 2.957919 3.674681 2.138347 10 C 4.141671 3.905700 4.225405 4.732349 2.592393 11 H 4.732931 4.265962 4.532889 4.954519 2.830502 12 C 5.111722 5.032546 5.170399 5.979647 3.926257 13 H 5.381837 5.199942 5.109891 6.178641 4.220281 14 H 4.954354 5.106216 5.275784 6.106058 4.210576 15 H 6.070122 5.968545 6.170688 6.857345 4.738427 16 O 3.290434 2.329662 2.600010 2.558993 1.428627 17 O 4.428615 3.599671 3.986670 3.786298 2.328046 18 H 4.701754 3.868966 4.383440 3.793663 2.769749 19 O 4.415296 4.345185 4.966199 5.007853 3.010842 20 O 4.211621 4.464636 5.153031 5.173260 3.445546 6 7 8 9 10 6 H 0.000000 7 C 2.163041 0.000000 8 H 3.046178 1.092196 0.000000 9 H 2.555498 1.091731 1.758741 0.000000 10 C 2.792992 1.519181 2.126765 2.125081 0.000000 11 H 3.052583 2.160566 2.517485 3.040048 1.086517 12 C 4.215508 2.528680 2.733147 2.728973 1.513821 13 H 4.743836 2.788871 2.545012 3.106846 2.139478 14 H 4.444668 2.766674 3.062029 2.516018 2.153553 15 H 4.877776 3.471666 3.736907 3.717721 2.155349 16 O 2.053199 2.458228 2.631513 3.365732 3.166927 17 O 2.450987 3.004674 3.342488 3.997052 3.000341 18 H 2.627680 3.744521 4.174131 4.646157 3.799133 19 O 2.637878 2.449036 3.378262 2.710956 1.466108 20 O 2.991868 2.823088 3.816083 2.551440 2.303734 11 12 13 14 15 11 H 0.000000 12 C 2.157495 0.000000 13 H 2.505688 1.089547 0.000000 14 H 3.060295 1.089212 1.770239 0.000000 15 H 2.483872 1.088853 1.766959 1.772015 0.000000 16 O 2.889631 4.524528 4.624470 5.079108 5.219451 17 O 2.344160 4.397293 4.622642 5.137437 4.816534 18 H 3.200767 5.247838 5.549230 5.935979 5.623695 19 O 1.991057 2.434559 3.375439 2.739068 2.653188 20 O 3.145137 2.853167 3.861905 2.630536 3.173157 16 17 18 19 20 16 O 0.000000 17 O 1.424257 0.000000 18 H 1.871971 0.962369 0.000000 19 O 3.754549 3.348785 3.868963 0.000000 20 O 4.530330 4.410911 4.860059 1.300220 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.717115 -2.535118 -0.239118 2 6 0 2.196469 -1.608637 0.073111 3 1 0 2.463210 -1.696773 1.126789 4 1 0 3.108554 -1.475523 -0.505475 5 6 0 1.248890 -0.441976 -0.142551 6 1 0 1.008717 -0.350086 -1.204845 7 6 0 -0.027377 -0.610083 0.676021 8 1 0 0.235487 -0.552932 1.734571 9 1 0 -0.424973 -1.610442 0.494155 10 6 0 -1.142551 0.388299 0.416154 11 1 0 -0.785079 1.407989 0.530011 12 6 0 -2.366954 0.142124 1.271660 13 1 0 -2.104303 0.257299 2.322784 14 1 0 -2.746848 -0.866674 1.115486 15 1 0 -3.153907 0.856008 1.033590 16 8 0 2.003827 0.706495 0.247401 17 8 0 1.372560 1.880044 -0.255383 18 1 0 1.938966 2.099031 -1.001963 19 8 0 -1.521224 0.368149 -1.000064 20 8 0 -1.943638 -0.798580 -1.388498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2017302 1.0323477 0.9395597 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.4567479274 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.4448235696 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r002.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 = 0.7547 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) = -497.865387741 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.78649178D+02 **** Warning!!: The largest beta MO coefficient is 0.81570852D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.54D+01 1.17D+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= 1.33D+01 5.08D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D+00 1.20D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-02 1.54D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.59D-04 1.24D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.43D-06 1.31D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-08 8.44D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-10 1.22D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-12 1.47D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.82D-14 9.85D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 82.53 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 -- -19.36761 -19.31728 -19.31706 -19.31599 -10.35160 Alpha occ. eigenvalues -- -10.34986 -10.29516 -10.28676 -10.28626 -1.30278 Alpha occ. eigenvalues -- -1.24160 -1.02756 -0.98495 -0.89001 -0.85395 Alpha occ. eigenvalues -- -0.80156 -0.70969 -0.68856 -0.63599 -0.62188 Alpha occ. eigenvalues -- -0.60625 -0.58672 -0.57741 -0.54423 -0.52456 Alpha occ. eigenvalues -- -0.50189 -0.49787 -0.49080 -0.48558 -0.47794 Alpha occ. eigenvalues -- -0.45448 -0.43872 -0.42855 -0.38883 -0.36751 Alpha occ. eigenvalues -- -0.36102 -0.35685 Alpha virt. eigenvalues -- 0.03008 0.03314 0.03538 0.04467 0.05180 Alpha virt. eigenvalues -- 0.05514 0.05794 0.06742 0.07434 0.08112 Alpha virt. eigenvalues -- 0.08445 0.09121 0.10232 0.10494 0.10978 Alpha virt. eigenvalues -- 0.11457 0.12139 0.12667 0.13009 0.13504 Alpha virt. eigenvalues -- 0.13783 0.14228 0.14355 0.14661 0.15678 Alpha virt. eigenvalues -- 0.16199 0.16263 0.16735 0.17524 0.17798 Alpha virt. eigenvalues -- 0.18563 0.19035 0.19915 0.20317 0.21029 Alpha virt. eigenvalues -- 0.21096 0.21654 0.22222 0.22390 0.23060 Alpha virt. eigenvalues -- 0.23505 0.24549 0.24951 0.25028 0.25513 Alpha virt. eigenvalues -- 0.26406 0.26887 0.27284 0.27931 0.28410 Alpha virt. eigenvalues -- 0.29098 0.29446 0.29604 0.29917 0.30349 Alpha virt. eigenvalues -- 0.30754 0.31424 0.31874 0.32746 0.33118 Alpha virt. eigenvalues -- 0.33452 0.34236 0.34734 0.35518 0.35732 Alpha virt. eigenvalues -- 0.36049 0.36910 0.37308 0.37493 0.38261 Alpha virt. eigenvalues -- 0.38597 0.39162 0.39483 0.39974 0.40249 Alpha virt. eigenvalues -- 0.40526 0.41228 0.41475 0.41933 0.42031 Alpha virt. eigenvalues -- 0.42874 0.43199 0.43762 0.44253 0.44688 Alpha virt. eigenvalues -- 0.44927 0.45602 0.45844 0.46185 0.46760 Alpha virt. eigenvalues -- 0.47367 0.47906 0.48276 0.49118 0.49683 Alpha virt. eigenvalues -- 0.50449 0.50959 0.51220 0.52232 0.52498 Alpha virt. eigenvalues -- 0.53081 0.53793 0.54185 0.54893 0.55191 Alpha virt. eigenvalues -- 0.56195 0.56291 0.57536 0.57807 0.58166 Alpha virt. eigenvalues -- 0.58768 0.59138 0.60276 0.61082 0.62146 Alpha virt. eigenvalues -- 0.62519 0.63073 0.63927 0.64469 0.65347 Alpha virt. eigenvalues -- 0.66685 0.67502 0.68050 0.69329 0.69829 Alpha virt. eigenvalues -- 0.70025 0.70844 0.71125 0.73293 0.73961 Alpha virt. eigenvalues -- 0.74528 0.74946 0.75109 0.75212 0.76135 Alpha virt. eigenvalues -- 0.77337 0.77923 0.78766 0.79751 0.80141 Alpha virt. eigenvalues -- 0.80638 0.80842 0.81409 0.82185 0.83066 Alpha virt. eigenvalues -- 0.83394 0.83851 0.84499 0.85055 0.85967 Alpha virt. eigenvalues -- 0.86871 0.87332 0.88486 0.88610 0.89216 Alpha virt. eigenvalues -- 0.89548 0.90153 0.90729 0.91383 0.92392 Alpha virt. eigenvalues -- 0.92826 0.94089 0.94605 0.94868 0.95040 Alpha virt. eigenvalues -- 0.95483 0.96553 0.96786 0.97165 0.97995 Alpha virt. eigenvalues -- 0.98205 0.99515 0.99995 1.00505 1.01188 Alpha virt. eigenvalues -- 1.02236 1.02688 1.03501 1.04209 1.05134 Alpha virt. eigenvalues -- 1.05994 1.06078 1.06816 1.07385 1.07937 Alpha virt. eigenvalues -- 1.08769 1.09488 1.10341 1.10715 1.11867 Alpha virt. eigenvalues -- 1.12060 1.12539 1.13443 1.13840 1.14587 Alpha virt. eigenvalues -- 1.15102 1.16064 1.16533 1.16777 1.17269 Alpha virt. eigenvalues -- 1.18748 1.19364 1.19880 1.21734 1.22025 Alpha virt. eigenvalues -- 1.22410 1.22891 1.24704 1.25009 1.25432 Alpha virt. eigenvalues -- 1.27054 1.27209 1.28738 1.29175 1.29785 Alpha virt. eigenvalues -- 1.29884 1.31869 1.32430 1.33220 1.33771 Alpha virt. eigenvalues -- 1.35441 1.35872 1.36094 1.36975 1.38303 Alpha virt. eigenvalues -- 1.38662 1.39442 1.39956 1.40621 1.41270 Alpha virt. eigenvalues -- 1.42457 1.43894 1.45111 1.46262 1.47174 Alpha virt. eigenvalues -- 1.47582 1.48238 1.48852 1.49401 1.49653 Alpha virt. eigenvalues -- 1.50378 1.51309 1.52308 1.53872 1.54498 Alpha virt. eigenvalues -- 1.55124 1.55932 1.56366 1.56920 1.57766 Alpha virt. eigenvalues -- 1.58224 1.58800 1.59744 1.60215 1.60980 Alpha virt. eigenvalues -- 1.61423 1.61546 1.63190 1.64402 1.64567 Alpha virt. eigenvalues -- 1.65659 1.66259 1.67701 1.68011 1.69162 Alpha virt. eigenvalues -- 1.69612 1.70670 1.71103 1.71376 1.73251 Alpha virt. eigenvalues -- 1.73840 1.74194 1.74853 1.75540 1.77125 Alpha virt. eigenvalues -- 1.77290 1.77689 1.79523 1.79920 1.80977 Alpha virt. eigenvalues -- 1.81647 1.83082 1.84479 1.84894 1.85430 Alpha virt. eigenvalues -- 1.86455 1.87235 1.88089 1.88409 1.89221 Alpha virt. eigenvalues -- 1.89735 1.91373 1.92707 1.93583 1.93731 Alpha virt. eigenvalues -- 1.95513 1.96962 1.98110 1.98552 1.99207 Alpha virt. eigenvalues -- 2.00407 2.01488 2.02940 2.03934 2.05670 Alpha virt. eigenvalues -- 2.05896 2.07789 2.08412 2.09421 2.10454 Alpha virt. eigenvalues -- 2.11100 2.12365 2.12911 2.13381 2.14091 Alpha virt. eigenvalues -- 2.15726 2.16737 2.17934 2.19816 2.20293 Alpha virt. eigenvalues -- 2.20967 2.21604 2.23236 2.23771 2.24854 Alpha virt. eigenvalues -- 2.27015 2.28720 2.29457 2.29559 2.31317 Alpha virt. eigenvalues -- 2.33068 2.33357 2.34523 2.34713 2.36578 Alpha virt. eigenvalues -- 2.37023 2.39331 2.40348 2.41633 2.43309 Alpha virt. eigenvalues -- 2.44325 2.45384 2.47589 2.47746 2.48820 Alpha virt. eigenvalues -- 2.49945 2.52244 2.53943 2.54899 2.56255 Alpha virt. eigenvalues -- 2.59887 2.61512 2.62263 2.63250 2.63921 Alpha virt. eigenvalues -- 2.64884 2.68509 2.69698 2.71610 2.72946 Alpha virt. eigenvalues -- 2.73962 2.75304 2.77004 2.78463 2.79538 Alpha virt. eigenvalues -- 2.82039 2.83654 2.85211 2.88065 2.90119 Alpha virt. eigenvalues -- 2.93855 2.94077 2.95483 2.96599 2.98359 Alpha virt. eigenvalues -- 3.00344 3.01927 3.03740 3.07195 3.09324 Alpha virt. eigenvalues -- 3.11838 3.14955 3.18552 3.18921 3.19373 Alpha virt. eigenvalues -- 3.20672 3.21521 3.26768 3.28490 3.29406 Alpha virt. eigenvalues -- 3.30667 3.31701 3.32398 3.34545 3.36509 Alpha virt. eigenvalues -- 3.36571 3.39282 3.40972 3.42558 3.42812 Alpha virt. eigenvalues -- 3.44209 3.45294 3.45886 3.47288 3.48108 Alpha virt. eigenvalues -- 3.49146 3.51126 3.52124 3.53579 3.54883 Alpha virt. eigenvalues -- 3.56046 3.56733 3.57996 3.60395 3.61304 Alpha virt. eigenvalues -- 3.61866 3.61979 3.64960 3.65882 3.67114 Alpha virt. eigenvalues -- 3.68447 3.69142 3.70859 3.72484 3.73488 Alpha virt. eigenvalues -- 3.73779 3.74291 3.76185 3.76853 3.79905 Alpha virt. eigenvalues -- 3.80763 3.83107 3.85068 3.85444 3.86413 Alpha virt. eigenvalues -- 3.87615 3.89559 3.91801 3.93200 3.94420 Alpha virt. eigenvalues -- 3.96126 3.96880 3.97871 3.99474 4.00017 Alpha virt. eigenvalues -- 4.01545 4.03556 4.05159 4.05790 4.06224 Alpha virt. eigenvalues -- 4.06930 4.08878 4.09469 4.09885 4.13194 Alpha virt. eigenvalues -- 4.13540 4.15052 4.16308 4.17247 4.18706 Alpha virt. eigenvalues -- 4.19779 4.20805 4.21482 4.24480 4.26172 Alpha virt. eigenvalues -- 4.29019 4.30314 4.33068 4.34472 4.35157 Alpha virt. eigenvalues -- 4.37787 4.38984 4.39500 4.40802 4.42736 Alpha virt. eigenvalues -- 4.44917 4.46508 4.47716 4.49137 4.50709 Alpha virt. eigenvalues -- 4.51807 4.53574 4.55076 4.56355 4.58266 Alpha virt. eigenvalues -- 4.58680 4.58939 4.60784 4.62580 4.63348 Alpha virt. eigenvalues -- 4.64495 4.65758 4.66902 4.69379 4.71023 Alpha virt. eigenvalues -- 4.72095 4.74991 4.77327 4.79406 4.81233 Alpha virt. eigenvalues -- 4.82079 4.84024 4.85509 4.86909 4.88910 Alpha virt. eigenvalues -- 4.90129 4.91721 4.94905 4.97647 4.98823 Alpha virt. eigenvalues -- 5.01553 5.03002 5.03747 5.04472 5.06272 Alpha virt. eigenvalues -- 5.07119 5.07771 5.10067 5.12348 5.13196 Alpha virt. eigenvalues -- 5.14224 5.17016 5.18009 5.19371 5.19860 Alpha virt. eigenvalues -- 5.21601 5.22709 5.23702 5.26039 5.27316 Alpha virt. eigenvalues -- 5.28298 5.30833 5.32143 5.33456 5.34300 Alpha virt. eigenvalues -- 5.35262 5.41809 5.44872 5.45899 5.47689 Alpha virt. eigenvalues -- 5.50773 5.53328 5.54806 5.57075 5.59223 Alpha virt. eigenvalues -- 5.61313 5.63296 5.66058 5.68284 5.69871 Alpha virt. eigenvalues -- 5.77868 5.83103 5.84343 5.84797 5.87139 Alpha virt. eigenvalues -- 5.88162 5.91869 5.92981 5.95075 5.97209 Alpha virt. eigenvalues -- 5.99557 6.03561 6.05538 6.07593 6.10638 Alpha virt. eigenvalues -- 6.17712 6.20244 6.25969 6.27385 6.28840 Alpha virt. eigenvalues -- 6.30984 6.34006 6.37956 6.39876 6.44064 Alpha virt. eigenvalues -- 6.46418 6.50177 6.51034 6.53346 6.53999 Alpha virt. eigenvalues -- 6.55620 6.58541 6.60624 6.62644 6.66512 Alpha virt. eigenvalues -- 6.67123 6.68590 6.72024 6.72406 6.77151 Alpha virt. eigenvalues -- 6.81401 6.82047 6.83534 6.89599 6.92461 Alpha virt. eigenvalues -- 6.92660 6.96070 6.99497 7.01442 7.03337 Alpha virt. eigenvalues -- 7.05297 7.09035 7.11583 7.16246 7.17858 Alpha virt. eigenvalues -- 7.18683 7.25491 7.25939 7.30044 7.34692 Alpha virt. eigenvalues -- 7.39472 7.47211 7.48681 7.64468 7.72901 Alpha virt. eigenvalues -- 7.78448 7.80775 7.97863 8.23988 8.30373 Alpha virt. eigenvalues -- 8.39849 13.47152 14.96111 15.49186 15.67056 Alpha virt. eigenvalues -- 17.40220 17.65490 17.78428 18.09800 19.21401 Beta occ. eigenvalues -- -19.35848 -19.31729 -19.31598 -19.30045 -10.35194 Beta occ. eigenvalues -- -10.34987 -10.29495 -10.28676 -10.28604 -1.27416 Beta occ. eigenvalues -- -1.24157 -1.02742 -0.95949 -0.88061 -0.84695 Beta occ. eigenvalues -- -0.80066 -0.70709 -0.68086 -0.63543 -0.61857 Beta occ. eigenvalues -- -0.59106 -0.57178 -0.55017 -0.53319 -0.52325 Beta occ. eigenvalues -- -0.49756 -0.48973 -0.48880 -0.48336 -0.46279 Beta occ. eigenvalues -- -0.44453 -0.43798 -0.42197 -0.38862 -0.36311 Beta occ. eigenvalues -- -0.34316 Beta virt. eigenvalues -- -0.02776 0.03017 0.03333 0.03538 0.04512 Beta virt. eigenvalues -- 0.05186 0.05522 0.05854 0.06742 0.07455 Beta virt. eigenvalues -- 0.08120 0.08480 0.09146 0.10232 0.10542 Beta virt. eigenvalues -- 0.11008 0.11512 0.12191 0.12679 0.13063 Beta virt. eigenvalues -- 0.13533 0.13811 0.14269 0.14406 0.14688 Beta virt. eigenvalues -- 0.15684 0.16261 0.16450 0.16784 0.17545 Beta virt. eigenvalues -- 0.17994 0.18684 0.19176 0.19980 0.20411 Beta virt. eigenvalues -- 0.21043 0.21107 0.21689 0.22251 0.22474 Beta virt. eigenvalues -- 0.23137 0.23663 0.24606 0.25025 0.25488 Beta virt. eigenvalues -- 0.25586 0.26746 0.27024 0.27396 0.27965 Beta virt. eigenvalues -- 0.28544 0.29217 0.29505 0.29686 0.30184 Beta virt. eigenvalues -- 0.30450 0.30834 0.31443 0.31891 0.32957 Beta virt. eigenvalues -- 0.33175 0.33467 0.34245 0.34792 0.35532 Beta virt. eigenvalues -- 0.35767 0.36078 0.36909 0.37333 0.37519 Beta virt. eigenvalues -- 0.38291 0.38626 0.39202 0.39505 0.39976 Beta virt. eigenvalues -- 0.40289 0.40585 0.41275 0.41500 0.41998 Beta virt. eigenvalues -- 0.42138 0.42901 0.43240 0.43774 0.44253 Beta virt. eigenvalues -- 0.44697 0.44952 0.45656 0.45875 0.46204 Beta virt. eigenvalues -- 0.46862 0.47392 0.47924 0.48300 0.49153 Beta virt. eigenvalues -- 0.49696 0.50470 0.50991 0.51230 0.52273 Beta virt. eigenvalues -- 0.52521 0.53104 0.53807 0.54207 0.54930 Beta virt. eigenvalues -- 0.55227 0.56238 0.56323 0.57583 0.57849 Beta virt. eigenvalues -- 0.58174 0.58801 0.59142 0.60281 0.61204 Beta virt. eigenvalues -- 0.62176 0.62545 0.63093 0.63948 0.64595 Beta virt. eigenvalues -- 0.65364 0.66748 0.67523 0.68154 0.69368 Beta virt. eigenvalues -- 0.69943 0.70143 0.70924 0.71253 0.73344 Beta virt. eigenvalues -- 0.74019 0.74569 0.75019 0.75149 0.75279 Beta virt. eigenvalues -- 0.76165 0.77529 0.77970 0.79001 0.79793 Beta virt. eigenvalues -- 0.80180 0.80711 0.80991 0.81466 0.82329 Beta virt. eigenvalues -- 0.83139 0.83470 0.83918 0.84572 0.85137 Beta virt. eigenvalues -- 0.86025 0.86953 0.87361 0.88549 0.88785 Beta virt. eigenvalues -- 0.89275 0.89656 0.90328 0.90753 0.91401 Beta virt. eigenvalues -- 0.92445 0.92871 0.94162 0.94658 0.94955 Beta virt. eigenvalues -- 0.95219 0.95506 0.96643 0.96935 0.97224 Beta virt. eigenvalues -- 0.98030 0.98314 0.99565 1.00185 1.00608 Beta virt. eigenvalues -- 1.01249 1.02332 1.02721 1.03524 1.04249 Beta virt. eigenvalues -- 1.05252 1.06017 1.06210 1.06849 1.07407 Beta virt. eigenvalues -- 1.07990 1.08791 1.09518 1.10375 1.10716 Beta virt. eigenvalues -- 1.11950 1.12085 1.12576 1.13476 1.13885 Beta virt. eigenvalues -- 1.14625 1.15177 1.16126 1.16624 1.16907 Beta virt. eigenvalues -- 1.17294 1.18769 1.19408 1.19906 1.21798 Beta virt. eigenvalues -- 1.22053 1.22439 1.22915 1.24710 1.25042 Beta virt. eigenvalues -- 1.25460 1.27160 1.27277 1.28803 1.29220 Beta virt. eigenvalues -- 1.29889 1.30035 1.31928 1.32484 1.33240 Beta virt. eigenvalues -- 1.33797 1.35480 1.35932 1.36174 1.37040 Beta virt. eigenvalues -- 1.38367 1.38708 1.39619 1.40052 1.40656 Beta virt. eigenvalues -- 1.41367 1.42552 1.43967 1.45149 1.46451 Beta virt. eigenvalues -- 1.47224 1.47680 1.48315 1.48919 1.49560 Beta virt. eigenvalues -- 1.49737 1.50574 1.51389 1.52463 1.53921 Beta virt. eigenvalues -- 1.54521 1.55162 1.56025 1.56416 1.56988 Beta virt. eigenvalues -- 1.57791 1.58279 1.58809 1.59770 1.60232 Beta virt. eigenvalues -- 1.61023 1.61471 1.61597 1.63233 1.64450 Beta virt. eigenvalues -- 1.64639 1.65867 1.66312 1.67731 1.68128 Beta virt. eigenvalues -- 1.69246 1.69672 1.70722 1.71218 1.71515 Beta virt. eigenvalues -- 1.73493 1.73938 1.74287 1.74909 1.75569 Beta virt. eigenvalues -- 1.77196 1.77378 1.77755 1.79583 1.80024 Beta virt. eigenvalues -- 1.81019 1.81729 1.83135 1.84621 1.84951 Beta virt. eigenvalues -- 1.85485 1.86611 1.87307 1.88116 1.88526 Beta virt. eigenvalues -- 1.89329 1.89884 1.91494 1.92876 1.93703 Beta virt. eigenvalues -- 1.93961 1.95626 1.97105 1.98215 1.98819 Beta virt. eigenvalues -- 1.99306 2.00779 2.01652 2.03010 2.04015 Beta virt. eigenvalues -- 2.05781 2.05983 2.07892 2.08595 2.09582 Beta virt. eigenvalues -- 2.10577 2.11417 2.12516 2.12958 2.13613 Beta virt. eigenvalues -- 2.14383 2.16408 2.17415 2.18199 2.20134 Beta virt. eigenvalues -- 2.20527 2.21223 2.22042 2.23399 2.23918 Beta virt. eigenvalues -- 2.25245 2.27746 2.28975 2.29732 2.29954 Beta virt. eigenvalues -- 2.31464 2.33540 2.33936 2.34726 2.35192 Beta virt. eigenvalues -- 2.36967 2.37347 2.39498 2.40751 2.41854 Beta virt. eigenvalues -- 2.43447 2.44622 2.45626 2.47712 2.48054 Beta virt. eigenvalues -- 2.48978 2.50180 2.52458 2.54236 2.55252 Beta virt. eigenvalues -- 2.56420 2.60143 2.61736 2.62544 2.63460 Beta virt. eigenvalues -- 2.64200 2.65181 2.68698 2.69971 2.71899 Beta virt. eigenvalues -- 2.73323 2.74030 2.75690 2.77180 2.78784 Beta virt. eigenvalues -- 2.79741 2.82167 2.83873 2.85340 2.88272 Beta virt. eigenvalues -- 2.90185 2.93978 2.94346 2.95756 2.96890 Beta virt. eigenvalues -- 2.98999 3.00439 3.02183 3.03934 3.07526 Beta virt. eigenvalues -- 3.09471 3.12040 3.15206 3.18697 3.19126 Beta virt. eigenvalues -- 3.19514 3.20790 3.21850 3.26888 3.28986 Beta virt. eigenvalues -- 3.29479 3.30915 3.32117 3.32479 3.34605 Beta virt. eigenvalues -- 3.36614 3.36854 3.39487 3.41096 3.42755 Beta virt. eigenvalues -- 3.43030 3.44335 3.45341 3.45962 3.47342 Beta virt. eigenvalues -- 3.48341 3.49446 3.51193 3.52145 3.53630 Beta virt. eigenvalues -- 3.55006 3.56170 3.56771 3.58049 3.60498 Beta virt. eigenvalues -- 3.61375 3.61958 3.62019 3.65057 3.66002 Beta virt. eigenvalues -- 3.67202 3.68583 3.69209 3.70964 3.72563 Beta virt. eigenvalues -- 3.73567 3.73887 3.74358 3.76208 3.76934 Beta virt. eigenvalues -- 3.79961 3.80839 3.83153 3.85135 3.85471 Beta virt. eigenvalues -- 3.86437 3.87661 3.89619 3.91873 3.93278 Beta virt. eigenvalues -- 3.94431 3.96266 3.96913 3.97893 3.99539 Beta virt. eigenvalues -- 4.00050 4.01599 4.03583 4.05229 4.05894 Beta virt. eigenvalues -- 4.06309 4.07021 4.08940 4.09522 4.09914 Beta virt. eigenvalues -- 4.13274 4.13588 4.15089 4.16392 4.17359 Beta virt. eigenvalues -- 4.18809 4.19805 4.20888 4.21745 4.24545 Beta virt. eigenvalues -- 4.26227 4.29098 4.30649 4.33196 4.34532 Beta virt. eigenvalues -- 4.35439 4.37970 4.39086 4.40118 4.40873 Beta virt. eigenvalues -- 4.42946 4.45072 4.46838 4.47810 4.49314 Beta virt. eigenvalues -- 4.50776 4.51893 4.53760 4.55430 4.56512 Beta virt. eigenvalues -- 4.58483 4.58928 4.59140 4.61303 4.62975 Beta virt. eigenvalues -- 4.63740 4.64659 4.65991 4.67489 4.69802 Beta virt. eigenvalues -- 4.71406 4.72334 4.75050 4.77925 4.79461 Beta virt. eigenvalues -- 4.81280 4.82218 4.84575 4.86122 4.87074 Beta virt. eigenvalues -- 4.88957 4.90362 4.91892 4.95398 4.97883 Beta virt. eigenvalues -- 4.98858 5.01615 5.03040 5.03813 5.04555 Beta virt. eigenvalues -- 5.06304 5.07142 5.07800 5.10125 5.12534 Beta virt. eigenvalues -- 5.13269 5.14253 5.17156 5.18045 5.19454 Beta virt. eigenvalues -- 5.19900 5.21667 5.22790 5.23798 5.26140 Beta virt. eigenvalues -- 5.27356 5.28334 5.30881 5.32222 5.33504 Beta virt. eigenvalues -- 5.34393 5.35407 5.41857 5.44911 5.45918 Beta virt. eigenvalues -- 5.47763 5.50840 5.53375 5.54849 5.57153 Beta virt. eigenvalues -- 5.59249 5.61425 5.63376 5.66193 5.68633 Beta virt. eigenvalues -- 5.69973 5.78365 5.83174 5.84408 5.84944 Beta virt. eigenvalues -- 5.87302 5.88390 5.92014 5.93102 5.95165 Beta virt. eigenvalues -- 5.97994 6.01433 6.04508 6.05867 6.07789 Beta virt. eigenvalues -- 6.11088 6.17820 6.21001 6.26541 6.30100 Beta virt. eigenvalues -- 6.31422 6.32091 6.34316 6.39027 6.41061 Beta virt. eigenvalues -- 6.44760 6.46924 6.51128 6.51795 6.53688 Beta virt. eigenvalues -- 6.54375 6.57081 6.59011 6.61712 6.63963 Beta virt. eigenvalues -- 6.66731 6.68400 6.69870 6.72533 6.74231 Beta virt. eigenvalues -- 6.77350 6.81464 6.87845 6.88248 6.89954 Beta virt. eigenvalues -- 6.92608 6.93953 6.98313 7.01389 7.01571 Beta virt. eigenvalues -- 7.03944 7.06739 7.09448 7.11710 7.17599 Beta virt. eigenvalues -- 7.19740 7.21325 7.25623 7.26954 7.32319 Beta virt. eigenvalues -- 7.35229 7.40668 7.47655 7.51703 7.64495 Beta virt. eigenvalues -- 7.72910 7.79171 7.81156 7.99212 8.24177 Beta virt. eigenvalues -- 8.31229 8.39855 13.49942 14.96112 15.50320 Beta virt. eigenvalues -- 15.67310 17.40215 17.65510 17.78427 18.09819 Beta virt. eigenvalues -- 19.21443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372235 0.381367 -0.009119 -0.012358 0.020179 -0.000054 2 C 0.381367 6.235051 0.407674 0.420072 -0.217764 -0.096984 3 H -0.009119 0.407674 0.400499 -0.000686 -0.012382 -0.010271 4 H -0.012358 0.420072 -0.000686 0.388848 -0.042170 -0.024812 5 C 0.020179 -0.217764 -0.012382 -0.042170 5.791261 0.351494 6 H -0.000054 -0.096984 -0.010271 -0.024812 0.351494 0.494906 7 C -0.000414 0.030541 -0.018888 0.005704 -0.116844 -0.036877 8 H 0.001054 -0.040192 -0.031999 -0.007337 -0.148385 0.019007 9 H -0.023710 -0.010003 0.000605 0.005047 0.023430 0.003597 10 C 0.007632 -0.027365 0.001410 -0.002250 0.015384 -0.025677 11 H 0.001043 0.007896 0.001896 -0.001030 0.042995 0.006984 12 C 0.001900 -0.004522 0.000306 -0.000323 -0.046310 -0.001461 13 H -0.000196 -0.000209 0.000260 0.000110 0.002348 -0.000593 14 H 0.001041 0.001069 -0.000162 -0.000186 0.004139 0.002165 15 H 0.000144 0.000041 -0.000039 -0.000024 -0.002015 -0.000694 16 O -0.009738 0.040893 0.017749 0.026468 -0.185561 -0.086952 17 O -0.000973 -0.001163 -0.002299 0.000893 -0.111330 0.008538 18 H 0.000373 -0.004352 -0.001144 -0.001003 0.027082 0.008874 19 O 0.000369 0.000254 -0.000834 0.000379 0.039633 -0.009652 20 O -0.002104 0.000669 0.000726 -0.000306 0.008830 0.012917 7 8 9 10 11 12 1 H -0.000414 0.001054 -0.023710 0.007632 0.001043 0.001900 2 C 0.030541 -0.040192 -0.010003 -0.027365 0.007896 -0.004522 3 H -0.018888 -0.031999 0.000605 0.001410 0.001896 0.000306 4 H 0.005704 -0.007337 0.005047 -0.002250 -0.001030 -0.000323 5 C -0.116844 -0.148385 0.023430 0.015384 0.042995 -0.046310 6 H -0.036877 0.019007 0.003597 -0.025677 0.006984 -0.001461 7 C 6.190915 0.263069 0.315660 -0.239039 -0.106119 0.161079 8 H 0.263069 0.723532 -0.095071 -0.037423 -0.019296 -0.025539 9 H 0.315660 -0.095071 0.679170 -0.009725 0.011005 -0.114902 10 C -0.239039 -0.037423 -0.009725 6.348425 0.238762 -0.528147 11 H -0.106119 -0.019296 0.011005 0.238762 0.574864 -0.140889 12 C 0.161079 -0.025539 -0.114902 -0.528147 -0.140889 6.618245 13 H 0.013493 -0.017273 0.003845 -0.024746 -0.000185 0.413407 14 H -0.029223 -0.000637 -0.035291 -0.050460 -0.000458 0.416784 15 H 0.001362 0.006818 -0.005875 -0.002303 -0.022784 0.411986 16 O 0.098559 0.024175 -0.009761 0.033157 0.007024 -0.001792 17 O 0.070629 0.001119 0.003155 0.017294 -0.113171 -0.004800 18 H -0.022575 0.001780 -0.001576 0.009628 0.007339 -0.000475 19 O 0.047997 0.002706 -0.025939 -0.312849 0.038276 0.089341 20 O -0.081816 0.015920 0.006626 -0.041589 -0.009407 0.013183 13 14 15 16 17 18 1 H -0.000196 0.001041 0.000144 -0.009738 -0.000973 0.000373 2 C -0.000209 0.001069 0.000041 0.040893 -0.001163 -0.004352 3 H 0.000260 -0.000162 -0.000039 0.017749 -0.002299 -0.001144 4 H 0.000110 -0.000186 -0.000024 0.026468 0.000893 -0.001003 5 C 0.002348 0.004139 -0.002015 -0.185561 -0.111330 0.027082 6 H -0.000593 0.002165 -0.000694 -0.086952 0.008538 0.008874 7 C 0.013493 -0.029223 0.001362 0.098559 0.070629 -0.022575 8 H -0.017273 -0.000637 0.006818 0.024175 0.001119 0.001780 9 H 0.003845 -0.035291 -0.005875 -0.009761 0.003155 -0.001576 10 C -0.024746 -0.050460 -0.002303 0.033157 0.017294 0.009628 11 H -0.000185 -0.000458 -0.022784 0.007024 -0.113171 0.007339 12 C 0.413407 0.416784 0.411986 -0.001792 -0.004800 -0.000475 13 H 0.367942 -0.009567 -0.009591 -0.000869 0.000279 -0.000166 14 H -0.009567 0.411112 -0.012784 0.000056 -0.001490 0.000005 15 H -0.009591 -0.012784 0.396916 0.000432 0.001027 -0.000030 16 O -0.000869 0.000056 0.000432 8.751163 -0.202300 0.016060 17 O 0.000279 -0.001490 0.001027 -0.202300 8.414852 0.166720 18 H -0.000166 0.000005 -0.000030 0.016060 0.166720 0.666651 19 O -0.001851 0.017787 -0.013441 0.001784 -0.000015 0.001073 20 O -0.002641 0.015760 0.004244 -0.003411 0.002947 -0.000354 19 20 1 H 0.000369 -0.002104 2 C 0.000254 0.000669 3 H -0.000834 0.000726 4 H 0.000379 -0.000306 5 C 0.039633 0.008830 6 H -0.009652 0.012917 7 C 0.047997 -0.081816 8 H 0.002706 0.015920 9 H -0.025939 0.006626 10 C -0.312849 -0.041589 11 H 0.038276 -0.009407 12 C 0.089341 0.013183 13 H -0.001851 -0.002641 14 H 0.017787 0.015760 15 H -0.013441 0.004244 16 O 0.001784 -0.003411 17 O -0.000015 0.002947 18 H 0.001073 -0.000354 19 O 8.689864 -0.297180 20 O -0.297180 8.767573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000741 -0.000122 0.000456 0.000361 0.000662 -0.001030 2 C -0.000122 0.000636 -0.000405 0.000726 -0.001962 0.001226 3 H 0.000456 -0.000405 0.000699 -0.000362 0.000525 -0.000074 4 H 0.000361 0.000726 -0.000362 0.000146 0.000418 -0.000410 5 C 0.000662 -0.001962 0.000525 0.000418 0.019852 -0.009148 6 H -0.001030 0.001226 -0.000074 -0.000410 -0.009148 0.003248 7 C 0.000912 0.001351 0.000829 -0.000722 0.003668 0.000769 8 H -0.003429 -0.000186 -0.002628 0.000109 -0.026840 0.007108 9 H 0.003226 -0.001212 0.000561 -0.000183 0.008478 -0.003131 10 C -0.001511 -0.000279 0.000162 0.000177 -0.002561 0.002337 11 H -0.000103 -0.000056 0.000098 -0.000029 0.001642 -0.000100 12 C -0.000348 0.000209 0.000052 0.000062 0.002225 0.000060 13 H -0.000028 -0.000159 0.000026 -0.000007 0.000289 -0.000139 14 H -0.000094 0.000243 -0.000009 0.000010 -0.000174 0.000247 15 H 0.000021 0.000050 -0.000006 0.000008 0.000200 0.000009 16 O 0.000437 -0.000737 0.000255 -0.000112 0.002766 -0.000820 17 O -0.000135 0.000327 -0.000062 0.000108 -0.000575 -0.000035 18 H 0.000019 -0.000104 0.000014 -0.000002 0.000240 -0.000327 19 O 0.000726 -0.000375 0.000022 0.000059 0.006858 -0.009375 20 O -0.000379 -0.000169 -0.000144 -0.000029 -0.003085 0.005701 7 8 9 10 11 12 1 H 0.000912 -0.003429 0.003226 -0.001511 -0.000103 -0.000348 2 C 0.001351 -0.000186 -0.001212 -0.000279 -0.000056 0.000209 3 H 0.000829 -0.002628 0.000561 0.000162 0.000098 0.000052 4 H -0.000722 0.000109 -0.000183 0.000177 -0.000029 0.000062 5 C 0.003668 -0.026840 0.008478 -0.002561 0.001642 0.002225 6 H 0.000769 0.007108 -0.003131 0.002337 -0.000100 0.000060 7 C 0.041484 -0.050105 0.007775 0.000480 -0.001698 0.010128 8 H -0.050105 0.137758 -0.034808 -0.005751 -0.007982 -0.003681 9 H 0.007775 -0.034808 0.006496 -0.002844 0.001875 0.012493 10 C 0.000480 -0.005751 -0.002844 -0.053294 -0.004545 0.031450 11 H -0.001698 -0.007982 0.001875 -0.004545 0.008578 -0.001110 12 C 0.010128 -0.003681 0.012493 0.031450 -0.001110 -0.021151 13 H -0.002578 -0.012396 0.003768 0.004368 0.002679 0.004461 14 H 0.001432 0.006552 -0.002432 0.008245 -0.000538 -0.012746 15 H 0.002800 0.003161 -0.001210 -0.008540 -0.002596 0.000846 16 O 0.000213 -0.006476 0.001458 0.000468 0.000885 0.000061 17 O 0.000091 0.002235 -0.000355 -0.001147 -0.001354 0.000469 18 H -0.000177 -0.000422 0.000068 0.000210 0.000217 0.000014 19 O 0.008090 -0.011103 0.004417 -0.000276 0.006009 -0.015949 20 O -0.012242 0.006556 -0.005883 0.026322 0.002054 -0.006105 13 14 15 16 17 18 1 H -0.000028 -0.000094 0.000021 0.000437 -0.000135 0.000019 2 C -0.000159 0.000243 0.000050 -0.000737 0.000327 -0.000104 3 H 0.000026 -0.000009 -0.000006 0.000255 -0.000062 0.000014 4 H -0.000007 0.000010 0.000008 -0.000112 0.000108 -0.000002 5 C 0.000289 -0.000174 0.000200 0.002766 -0.000575 0.000240 6 H -0.000139 0.000247 0.000009 -0.000820 -0.000035 -0.000327 7 C -0.002578 0.001432 0.002800 0.000213 0.000091 -0.000177 8 H -0.012396 0.006552 0.003161 -0.006476 0.002235 -0.000422 9 H 0.003768 -0.002432 -0.001210 0.001458 -0.000355 0.000068 10 C 0.004368 0.008245 -0.008540 0.000468 -0.001147 0.000210 11 H 0.002679 -0.000538 -0.002596 0.000885 -0.001354 0.000217 12 C 0.004461 -0.012746 0.000846 0.000061 0.000469 0.000014 13 H 0.012824 -0.004980 -0.009465 0.000341 -0.000366 0.000011 14 H -0.004980 0.002056 0.004128 -0.000202 0.000175 -0.000010 15 H -0.009465 0.004128 0.010431 -0.000101 0.000233 -0.000004 16 O 0.000341 -0.000202 -0.000101 0.001871 -0.000943 0.000334 17 O -0.000366 0.000175 0.000233 -0.000943 0.001949 -0.000414 18 H 0.000011 -0.000010 -0.000004 0.000334 -0.000414 0.000283 19 O -0.003066 0.000792 0.006135 0.001546 -0.000230 0.000267 20 O 0.003551 -0.006056 -0.005674 -0.001195 0.000516 -0.000116 19 20 1 H 0.000726 -0.000379 2 C -0.000375 -0.000169 3 H 0.000022 -0.000144 4 H 0.000059 -0.000029 5 C 0.006858 -0.003085 6 H -0.009375 0.005701 7 C 0.008090 -0.012242 8 H -0.011103 0.006556 9 H 0.004417 -0.005883 10 C -0.000276 0.026322 11 H 0.006009 0.002054 12 C -0.015949 -0.006105 13 H -0.003066 0.003551 14 H 0.000792 -0.006056 15 H 0.006135 -0.005674 16 O 0.001546 -0.001195 17 O -0.000230 0.000516 18 H 0.000267 -0.000116 19 O 0.477353 -0.171632 20 O -0.171632 0.864012 Mulliken charges and spin densities: 1 2 1 H 0.271330 0.000382 2 C -1.122972 -0.000997 3 H 0.256697 0.000011 4 H 0.244963 0.000329 5 C 0.555988 0.003478 6 H 0.385545 -0.003885 7 C -0.547211 0.012501 8 H 0.363971 -0.002328 9 H 0.279712 -0.001442 10 C 0.629882 -0.006528 11 H 0.475255 0.003928 12 C -1.257070 0.001441 13 H 0.266204 -0.000864 14 H 0.270341 -0.003361 15 H 0.246610 0.000425 16 O -0.517137 0.000051 17 O -0.249910 0.000487 18 H 0.126091 0.000103 19 O -0.267703 0.300266 20 O -0.410587 0.696004 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.349981 -0.000276 5 C 0.941533 -0.000407 7 C 0.096472 0.008731 10 C 1.105137 -0.002600 12 C -0.473916 -0.002359 16 O -0.517137 0.000051 17 O -0.123819 0.000590 19 O -0.267703 0.300266 20 O -0.410587 0.696004 APT charges: 1 1 H 0.005750 2 C 0.009070 3 H 0.003139 4 H -0.007081 5 C 0.456096 6 H -0.039141 7 C -0.043562 8 H 0.002092 9 H 0.009143 10 C 0.394190 11 H 0.009284 12 C -0.014197 13 H 0.013242 14 H 0.013273 15 H -0.005973 16 O -0.306770 17 O -0.319925 18 H 0.239671 19 O -0.293990 20 O -0.124309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.010877 5 C 0.416955 7 C -0.032328 10 C 0.403474 12 C 0.006344 16 O -0.306770 17 O -0.080254 19 O -0.293990 20 O -0.124309 Electronic spatial extent (au): = 1393.3946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1462 Y= -0.2289 Z= 0.9521 Tot= 1.5075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6198 YY= -53.2194 ZZ= -54.7852 XY= -2.2565 XZ= -8.6511 YZ= -3.5706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0783 YY= 1.3221 ZZ= -0.2437 XY= -2.2565 XZ= -8.6511 YZ= -3.5706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1705 YYY= 11.0888 ZZZ= -3.7790 XYY= 5.9538 XXY= 8.2465 XXZ= -3.3518 XZZ= 9.7075 YZZ= 7.7646 YYZ= -9.0734 XYZ= -6.1199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.0084 YYYY= -392.4110 ZZZZ= -286.9400 XXXY= 14.2097 XXXZ= -22.1749 YYYX= 30.6982 YYYZ= -14.4300 ZZZX= -1.5952 ZZZY= -6.9029 XXYY= -227.8095 XXZZ= -226.4287 YYZZ= -110.9458 XXYZ= -18.9656 YYXZ= -13.7759 ZZXY= 9.0316 N-N= 5.034448235696D+02 E-N=-2.174035248120D+03 KE= 4.950182399360D+02 Exact polarizability: 86.348 -1.351 83.942 -0.432 0.589 77.291 Approx polarizability: 82.484 1.403 93.956 2.629 1.097 85.455 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00731 -0.00261 -0.00244 2 C(13) 0.00010 0.11504 0.04105 0.03837 3 H(1) 0.00003 0.13934 0.04972 0.04648 4 H(1) 0.00006 0.25993 0.09275 0.08670 5 C(13) -0.00076 -0.85004 -0.30332 -0.28354 6 H(1) 0.00000 -0.00869 -0.00310 -0.00290 7 C(13) 0.00357 4.01743 1.43352 1.34007 8 H(1) -0.00043 -1.93933 -0.69200 -0.64689 9 H(1) -0.00008 -0.37495 -0.13379 -0.12507 10 C(13) -0.00991 -11.13542 -3.97339 -3.71438 11 H(1) -0.00032 -1.45005 -0.51741 -0.48369 12 C(13) 0.00432 4.86203 1.73489 1.62180 13 H(1) -0.00040 -1.77148 -0.63211 -0.59090 14 H(1) -0.00006 -0.28469 -0.10158 -0.09496 15 H(1) -0.00025 -1.13518 -0.40506 -0.37865 16 O(17) -0.00003 0.01685 0.00601 0.00562 17 O(17) 0.00022 -0.13406 -0.04784 -0.04472 18 H(1) -0.00001 -0.04786 -0.01708 -0.01596 19 O(17) 0.04125 -25.00847 -8.92364 -8.34193 20 O(17) 0.04027 -24.41404 -8.71154 -8.14365 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002034 -0.000483 -0.001551 2 Atom 0.002499 -0.001274 -0.001225 3 Atom 0.001283 -0.000896 -0.000387 4 Atom 0.001996 -0.000937 -0.001059 5 Atom 0.006365 -0.003411 -0.002954 6 Atom 0.012143 -0.005348 -0.006795 7 Atom -0.001650 0.004906 -0.003257 8 Atom -0.001057 -0.002866 0.003923 9 Atom -0.001393 -0.002502 0.003894 10 Atom -0.006339 -0.007698 0.014037 11 Atom -0.003961 -0.001232 0.005193 12 Atom -0.000932 -0.009345 0.010277 13 Atom -0.003036 -0.003234 0.006270 14 Atom -0.005867 -0.005172 0.011039 15 Atom -0.000781 -0.003274 0.004055 16 Atom 0.003335 -0.001667 -0.001668 17 Atom 0.002768 -0.000526 -0.002242 18 Atom 0.001967 -0.000265 -0.001702 19 Atom 1.347920 -0.715355 -0.632565 20 Atom 2.410942 -1.221684 -1.189258 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002326 0.001204 -0.000636 2 Atom -0.001382 0.001302 -0.000277 3 Atom -0.000766 0.001373 -0.000429 4 Atom -0.000666 0.000459 -0.000092 5 Atom -0.000692 0.003821 -0.000039 6 Atom -0.000639 0.000032 0.000411 7 Atom -0.013067 0.011954 -0.006491 8 Atom -0.000612 0.004315 -0.000364 9 Atom -0.003991 0.009238 -0.006272 10 Atom 0.001459 0.006789 0.004063 11 Atom 0.004646 0.006584 0.010793 12 Atom 0.008913 -0.014812 -0.004721 13 Atom 0.000457 -0.000320 0.001301 14 Atom 0.001756 -0.006065 -0.001999 15 Atom -0.003257 -0.006197 0.004359 16 Atom 0.001306 0.002041 0.000271 17 Atom 0.004312 0.002576 0.001882 18 Atom 0.002357 0.000093 0.000100 19 Atom -0.601637 -0.578804 0.160407 20 Atom -1.056045 -1.056740 0.268551 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.042 -0.372 -0.348 -0.4854 -0.4415 0.7547 1 H(1) Bbb -0.0018 -0.968 -0.345 -0.323 0.2628 0.7495 0.6076 Bcc 0.0038 2.010 0.717 0.671 0.8339 -0.4932 0.2477 Baa -0.0018 -0.244 -0.087 -0.081 0.3994 0.7485 -0.5294 2 C(13) Bbb -0.0015 -0.204 -0.073 -0.068 -0.0547 0.5959 0.8012 Bcc 0.0033 0.448 0.160 0.149 0.9151 -0.2911 0.2789 Baa -0.0012 -0.618 -0.221 -0.206 -0.5045 -0.0651 0.8609 3 H(1) Bbb -0.0011 -0.607 -0.217 -0.202 0.1975 0.9620 0.1885 Bcc 0.0023 1.225 0.437 0.409 0.8405 -0.2651 0.4725 Baa -0.0011 -0.601 -0.215 -0.201 -0.1692 -0.1190 0.9784 4 H(1) Bbb -0.0011 -0.576 -0.206 -0.192 0.1876 0.9707 0.1505 Bcc 0.0022 1.178 0.420 0.393 0.9676 -0.2090 0.1419 Baa -0.0044 -0.585 -0.209 -0.195 -0.3401 -0.2104 0.9166 5 C(13) Bbb -0.0034 -0.457 -0.163 -0.153 -0.0161 0.9758 0.2180 Bcc 0.0078 1.043 0.372 0.348 0.9403 -0.0594 0.3352 Baa -0.0069 -3.684 -1.315 -1.229 -0.0103 -0.2590 0.9658 6 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.0350 0.9652 0.2592 Bcc 0.0122 6.491 2.316 2.165 0.9993 -0.0365 0.0009 Baa -0.0158 -2.118 -0.756 -0.706 0.7629 0.3026 -0.5712 7 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 0.2328 0.6957 0.6795 Bcc 0.0216 2.897 1.034 0.966 -0.6031 0.6514 -0.4603 Baa -0.0037 -1.975 -0.705 -0.659 0.8056 0.4001 -0.4369 8 H(1) Bbb -0.0028 -1.470 -0.525 -0.490 -0.3161 0.9141 0.2540 Bcc 0.0065 3.445 1.229 1.149 0.5010 -0.0665 0.8629 Baa -0.0085 -4.519 -1.612 -1.507 0.7399 -0.1850 -0.6467 9 H(1) Bbb -0.0057 -3.036 -1.083 -1.013 0.3991 0.8946 0.2008 Bcc 0.0142 7.555 2.696 2.520 0.5414 -0.4067 0.7358 Baa -0.0086 -1.160 -0.414 -0.387 -0.6655 0.7434 0.0660 10 C(13) Bbb -0.0082 -1.101 -0.393 -0.367 0.6891 0.6460 -0.3283 Bcc 0.0168 2.261 0.807 0.754 0.2867 0.1730 0.9423 Baa -0.0093 -4.961 -1.770 -1.655 0.0855 0.7801 -0.6198 11 H(1) Bbb -0.0071 -3.802 -1.357 -1.268 0.9261 -0.2917 -0.2393 Bcc 0.0164 8.763 3.127 2.923 0.3675 0.5535 0.7473 Baa -0.0160 -2.148 -0.766 -0.716 -0.6602 0.7101 -0.2445 12 C(13) Bbb -0.0070 -0.943 -0.336 -0.315 0.4808 0.6497 0.5888 Bcc 0.0230 3.091 1.103 1.031 -0.5770 -0.2712 0.7704 Baa -0.0038 -2.003 -0.715 -0.668 -0.5717 0.8111 -0.1235 13 H(1) Bbb -0.0027 -1.439 -0.514 -0.480 0.8200 0.5698 -0.0534 Bcc 0.0065 3.442 1.228 1.148 -0.0271 0.1318 0.9909 Baa -0.0082 -4.387 -1.565 -1.463 0.9010 -0.3569 0.2466 14 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 0.3037 0.9249 0.2288 Bcc 0.0133 7.103 2.535 2.369 -0.3098 -0.1313 0.9417 Baa -0.0055 -2.945 -1.051 -0.982 0.5128 0.8566 -0.0581 15 H(1) Bbb -0.0049 -2.628 -0.938 -0.877 0.6762 -0.3613 0.6420 Bcc 0.0104 5.573 1.989 1.859 -0.5290 0.3685 0.7645 Baa -0.0025 0.178 0.063 0.059 -0.3789 0.3297 0.8647 16 O(17) Bbb -0.0019 0.137 0.049 0.046 -0.0792 0.9194 -0.3853 Bcc 0.0044 -0.315 -0.112 -0.105 0.9220 0.2145 0.3223 Baa -0.0035 0.256 0.091 0.085 -0.3951 0.8223 -0.4096 17 O(17) Bbb -0.0033 0.240 0.086 0.080 -0.4922 0.1870 0.8502 Bcc 0.0069 -0.496 -0.177 -0.165 0.7757 0.5375 0.3308 Baa -0.0018 -0.947 -0.338 -0.316 -0.4671 0.7594 -0.4528 18 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 -0.2617 0.3705 0.8912 Bcc 0.0035 1.847 0.659 0.616 0.8446 0.5348 0.0257 Baa -0.8781 63.541 22.673 21.195 0.2509 0.9672 -0.0404 19 O(17) Bbb -0.7893 57.110 20.378 19.050 0.2546 -0.0256 0.9667 Bcc 1.6674 -120.650 -43.051 -40.245 0.9339 -0.2528 -0.2527 Baa -1.5125 109.442 39.051 36.506 0.3316 0.8724 0.3591 20 O(17) Bbb -1.4682 106.238 37.908 35.437 0.1305 -0.4194 0.8984 Bcc 2.9807 -215.679 -76.960 -71.943 0.9344 -0.2510 -0.2529 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3424 -0.0009 -0.0006 0.0002 4.4021 11.6344 Low frequencies --- 34.7963 66.4283 123.0651 Diagonal vibrational polarizability: 83.1949507 86.1231708 24.3367951 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 -- 34.7645 66.4200 123.0645 Red. masses -- 5.4795 4.9208 4.6815 Frc consts -- 0.0039 0.0128 0.0418 IR Inten -- 3.2896 9.0395 3.2640 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.06 -0.30 0.25 0.03 0.03 -0.01 0.05 -0.27 2 6 -0.09 -0.01 -0.18 0.15 0.06 0.08 -0.03 0.02 -0.14 3 1 -0.11 -0.17 -0.18 0.06 0.07 0.10 -0.03 -0.12 -0.15 4 1 -0.07 -0.01 -0.15 0.20 0.14 0.17 -0.04 0.13 -0.12 5 6 0.00 0.08 -0.04 0.09 0.00 0.02 -0.06 0.03 0.02 6 1 -0.02 0.20 -0.03 0.21 0.05 0.00 -0.02 0.18 0.02 7 6 0.01 0.11 -0.02 0.00 -0.13 -0.15 -0.07 -0.10 -0.04 8 1 0.02 0.21 -0.03 -0.10 -0.33 -0.11 -0.10 -0.22 -0.03 9 1 0.03 0.08 0.08 -0.01 -0.09 -0.36 -0.10 -0.06 -0.17 10 6 -0.03 0.05 -0.11 0.06 -0.06 -0.08 -0.01 -0.01 0.03 11 1 -0.05 0.07 -0.27 0.14 -0.08 -0.10 0.08 -0.04 -0.01 12 6 0.01 0.13 -0.03 0.09 0.04 0.00 0.02 0.11 0.09 13 1 0.04 0.31 -0.06 0.16 0.11 -0.02 0.08 0.07 0.08 14 1 0.04 0.09 0.15 0.05 0.05 0.10 -0.10 0.15 0.10 15 1 -0.03 0.07 -0.12 0.11 0.06 0.00 0.08 0.20 0.15 16 8 0.11 -0.02 0.04 -0.06 0.05 0.18 -0.15 0.03 0.21 17 8 0.13 0.09 0.27 0.05 0.00 -0.06 0.12 0.01 -0.18 18 1 0.11 0.19 0.28 0.32 0.02 0.14 0.54 -0.01 0.14 19 8 -0.08 -0.17 -0.09 -0.01 -0.04 -0.06 -0.11 0.00 0.05 20 8 -0.09 -0.23 0.10 -0.36 0.05 0.04 0.24 -0.10 -0.03 4 5 6 A A A Frequencies -- 153.4934 158.6585 210.5749 Red. masses -- 4.0068 4.3970 1.0845 Frc consts -- 0.0556 0.0652 0.0283 IR Inten -- 1.5119 0.1755 0.4807 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.05 0.08 -0.01 -0.02 0.17 -0.13 -0.08 0.54 2 6 0.08 -0.01 0.04 -0.03 -0.02 0.21 0.03 0.03 0.00 3 1 0.05 0.08 0.06 -0.26 0.04 0.27 0.46 0.41 -0.08 4 1 0.09 0.02 0.07 0.10 -0.10 0.39 -0.20 -0.21 -0.42 5 6 0.02 -0.08 -0.05 0.06 0.02 -0.05 -0.01 -0.01 0.00 6 1 0.06 -0.13 -0.07 0.18 -0.06 -0.08 -0.02 -0.01 0.00 7 6 -0.01 -0.09 -0.10 -0.01 0.07 -0.15 -0.01 -0.01 0.00 8 1 -0.03 -0.19 -0.09 -0.05 0.03 -0.14 -0.02 -0.03 0.00 9 1 -0.06 -0.05 -0.19 0.01 0.07 -0.18 -0.02 -0.01 -0.02 10 6 0.08 0.02 -0.05 -0.07 0.03 -0.05 -0.01 -0.01 0.00 11 1 0.19 -0.02 -0.11 -0.12 0.05 -0.06 0.00 -0.01 -0.01 12 6 0.12 0.23 0.07 0.08 -0.12 0.12 -0.01 0.00 0.00 13 1 0.23 0.26 0.04 0.23 -0.17 0.09 0.00 -0.04 0.00 14 1 -0.05 0.28 0.17 0.15 -0.15 0.11 -0.04 0.02 -0.03 15 1 0.20 0.34 0.10 -0.03 -0.18 0.30 0.01 0.04 0.03 16 8 -0.05 -0.03 -0.05 0.11 -0.02 -0.05 0.00 -0.02 0.00 17 8 -0.25 -0.05 0.16 0.11 0.01 0.02 0.04 0.01 0.02 18 1 -0.36 0.12 0.13 0.07 0.02 -0.01 0.07 0.03 0.06 19 8 -0.04 0.01 -0.02 -0.30 0.07 0.01 -0.03 0.00 0.00 20 8 0.11 -0.03 -0.04 0.05 -0.02 -0.09 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 223.1690 241.8806 291.7597 Red. masses -- 1.0450 1.1901 2.5471 Frc consts -- 0.0307 0.0410 0.1277 IR Inten -- 0.4204 99.0643 3.8552 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.04 -0.06 -0.01 0.04 -0.38 -0.01 0.14 2 6 0.00 -0.01 -0.01 -0.03 -0.02 0.02 -0.14 -0.08 -0.01 3 1 0.04 0.02 -0.02 -0.04 -0.01 0.02 -0.01 -0.05 -0.04 4 1 -0.03 -0.03 -0.05 -0.02 -0.08 0.02 -0.20 -0.32 -0.16 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.04 0.03 6 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 0.10 0.03 7 6 0.00 0.00 -0.01 0.02 0.04 0.00 0.02 0.08 -0.01 8 1 -0.02 -0.03 0.00 0.04 0.08 0.00 0.01 0.13 -0.01 9 1 -0.01 0.00 -0.03 0.01 0.03 0.06 0.00 0.08 0.04 10 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.05 0.05 -0.06 11 1 -0.01 0.00 0.01 -0.02 0.03 0.00 0.00 0.07 -0.10 12 6 0.01 -0.01 0.02 0.02 -0.03 -0.01 0.17 -0.07 0.06 13 1 -0.09 0.56 -0.02 0.02 -0.07 -0.01 0.37 -0.19 0.03 14 1 0.33 -0.20 0.46 0.04 -0.03 -0.05 0.22 -0.08 0.02 15 1 -0.19 -0.37 -0.36 0.00 -0.03 0.03 0.08 -0.09 0.30 16 8 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.05 0.06 0.12 17 8 -0.01 -0.01 -0.01 -0.07 -0.03 -0.03 -0.08 -0.02 -0.02 18 1 0.02 0.01 0.02 0.54 0.54 0.60 -0.24 -0.22 -0.21 19 8 0.00 0.02 0.00 0.02 0.01 -0.01 0.07 -0.02 -0.08 20 8 0.01 0.02 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.03 10 11 12 A A A Frequencies -- 304.7139 318.3046 381.5850 Red. masses -- 3.4567 4.5619 2.7724 Frc consts -- 0.1891 0.2723 0.2378 IR Inten -- 4.8659 5.9548 0.3858 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.00 -0.20 -0.02 0.03 0.02 -0.41 0.04 0.05 2 6 0.15 -0.01 -0.10 -0.08 0.05 0.06 -0.09 -0.11 0.00 3 1 0.29 -0.16 -0.14 -0.19 0.06 0.09 -0.04 -0.21 -0.01 4 1 0.07 0.17 -0.18 -0.03 0.08 0.16 -0.09 -0.43 -0.08 5 6 0.07 -0.03 0.12 -0.11 0.00 0.00 0.14 0.09 0.05 6 1 0.00 0.01 0.14 -0.21 -0.07 0.01 0.15 0.12 0.05 7 6 0.06 0.10 0.16 -0.01 -0.07 0.12 0.07 -0.06 -0.03 8 1 0.06 0.44 0.15 0.06 0.07 0.10 -0.02 -0.28 0.01 9 1 0.13 0.01 0.48 0.07 -0.13 0.25 0.16 -0.06 -0.27 10 6 -0.04 -0.01 -0.03 -0.02 -0.15 0.04 0.01 -0.10 0.06 11 1 -0.09 0.02 -0.11 0.04 -0.16 -0.04 0.03 -0.11 0.06 12 6 -0.01 0.04 0.03 0.05 0.05 0.19 -0.09 0.07 -0.01 13 1 0.05 0.03 0.02 0.27 0.11 0.13 -0.22 0.12 0.02 14 1 -0.07 0.06 0.05 -0.11 0.08 0.37 -0.24 0.12 0.01 15 1 0.01 0.08 0.07 0.10 0.14 0.28 0.06 0.18 -0.18 16 8 0.07 -0.02 0.07 -0.03 0.00 -0.12 0.14 0.13 0.00 17 8 -0.07 -0.14 -0.03 0.09 0.14 0.02 -0.07 0.03 -0.04 18 1 0.01 -0.04 0.05 0.20 0.23 0.13 -0.07 0.12 -0.02 19 8 -0.15 0.01 -0.02 0.13 -0.12 -0.02 -0.04 -0.04 0.07 20 8 -0.06 0.03 -0.18 -0.06 0.03 -0.27 -0.02 0.00 -0.06 13 14 15 A A A Frequencies -- 442.6498 493.4450 542.0541 Red. masses -- 3.0661 2.5238 3.9277 Frc consts -- 0.3540 0.3621 0.6799 IR Inten -- 9.8293 1.2231 4.5509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 0.07 0.00 0.02 -0.16 -0.08 0.20 0.06 2 6 -0.03 -0.08 0.02 0.02 -0.04 -0.01 -0.17 0.26 0.01 3 1 -0.09 -0.03 0.04 0.19 -0.27 -0.08 -0.24 0.37 0.04 4 1 0.01 -0.18 0.06 -0.08 0.10 -0.14 -0.14 0.30 0.08 5 6 -0.02 -0.07 -0.05 -0.05 -0.04 0.22 -0.10 0.14 0.02 6 1 -0.05 -0.10 -0.05 -0.18 -0.14 0.24 -0.20 0.26 0.06 7 6 0.11 -0.06 0.08 -0.10 -0.08 0.09 0.02 -0.04 0.05 8 1 0.27 0.35 0.02 -0.41 -0.37 0.18 -0.02 -0.20 0.07 9 1 0.15 -0.15 0.48 -0.17 0.01 -0.27 0.06 -0.02 -0.14 10 6 0.15 -0.07 -0.02 0.05 0.05 -0.04 0.14 -0.04 0.03 11 1 0.22 -0.10 -0.03 0.10 0.04 -0.07 0.19 -0.05 -0.03 12 6 0.10 0.00 -0.15 0.10 -0.03 -0.05 0.13 0.01 -0.11 13 1 -0.12 0.03 -0.11 0.12 -0.09 -0.05 -0.06 -0.03 -0.06 14 1 0.10 0.01 -0.21 0.22 -0.06 -0.12 0.16 0.01 -0.21 15 1 0.15 0.00 -0.35 0.01 -0.11 0.02 0.16 0.00 -0.24 16 8 -0.14 0.03 0.01 0.05 0.04 -0.10 0.10 -0.07 0.00 17 8 0.03 0.14 0.02 0.00 0.09 0.00 -0.01 -0.19 0.00 18 1 0.00 0.00 -0.04 0.02 0.17 0.04 -0.03 -0.09 0.02 19 8 -0.15 0.04 0.06 -0.06 0.03 -0.04 -0.06 -0.03 0.07 20 8 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.05 16 17 18 A A A Frequencies -- 623.3765 800.4085 850.1079 Red. masses -- 2.9931 4.9343 2.3194 Frc consts -- 0.6853 1.8625 0.9876 IR Inten -- 1.5882 5.3329 2.6467 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.08 -0.01 0.06 -0.01 -0.10 -0.20 0.21 -0.16 2 6 0.05 -0.06 0.00 0.01 -0.02 0.02 -0.01 0.04 0.05 3 1 0.04 -0.04 0.00 0.22 -0.18 -0.05 0.19 -0.29 -0.04 4 1 0.06 -0.02 0.02 -0.11 0.17 -0.14 -0.15 0.07 -0.16 5 6 0.00 -0.04 -0.04 -0.03 -0.01 0.06 0.02 0.04 0.10 6 1 0.02 -0.08 -0.05 0.15 -0.12 0.00 -0.01 -0.28 0.07 7 6 0.03 0.12 0.00 -0.13 0.15 -0.15 0.17 0.12 -0.03 8 1 0.08 -0.33 0.01 -0.27 0.34 -0.13 0.02 -0.21 0.03 9 1 -0.25 0.28 -0.33 -0.06 0.10 -0.02 0.24 0.15 -0.38 10 6 0.08 0.20 0.18 -0.10 -0.09 -0.18 0.02 -0.06 0.00 11 1 -0.04 0.27 -0.09 -0.17 -0.07 -0.13 -0.20 0.01 0.08 12 6 0.01 0.02 0.00 0.10 0.00 -0.13 -0.01 -0.04 0.01 13 1 -0.34 -0.15 0.11 0.34 0.11 -0.21 0.01 0.12 -0.02 14 1 0.25 -0.02 -0.33 -0.07 0.04 0.05 -0.29 0.05 0.17 15 1 -0.06 -0.11 -0.15 0.20 0.12 -0.07 0.19 0.16 -0.08 16 8 -0.07 -0.02 0.01 0.00 -0.01 -0.01 -0.15 -0.08 -0.07 17 8 0.00 0.03 0.01 0.00 0.01 0.00 0.04 -0.03 0.03 18 1 0.02 -0.02 0.00 0.01 0.01 0.00 0.07 -0.08 0.04 19 8 0.00 -0.13 0.09 0.07 -0.11 0.37 -0.02 0.03 -0.04 20 8 -0.05 -0.04 -0.15 0.01 0.06 -0.03 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 902.8310 916.4067 970.4604 Red. masses -- 1.4893 1.9573 2.0419 Frc consts -- 0.7152 0.9685 1.1330 IR Inten -- 2.4272 7.1217 9.0228 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.22 0.17 0.42 -0.33 0.04 0.17 -0.10 -0.05 2 6 0.03 -0.06 -0.05 -0.07 -0.07 0.00 -0.11 0.01 0.02 3 1 -0.21 0.27 0.05 0.13 0.15 -0.02 0.12 0.06 -0.03 4 1 0.19 -0.13 0.20 -0.16 0.43 -0.03 -0.23 0.40 -0.09 5 6 -0.02 0.01 -0.05 -0.10 -0.07 0.02 -0.03 -0.08 0.03 6 1 -0.26 0.18 0.02 -0.05 0.02 0.02 0.02 -0.14 0.02 7 6 0.07 0.03 0.12 0.00 0.09 -0.07 0.16 -0.05 -0.02 8 1 -0.04 -0.37 0.16 0.02 0.05 -0.07 0.26 -0.14 -0.04 9 1 0.01 0.12 -0.29 0.00 0.09 -0.06 0.26 -0.07 -0.11 10 6 -0.05 -0.01 -0.05 0.05 -0.06 0.07 0.00 0.05 -0.11 11 1 -0.24 0.05 -0.01 -0.07 -0.03 0.17 0.10 0.03 -0.25 12 6 0.01 -0.01 -0.07 0.04 -0.05 0.02 -0.11 0.06 0.01 13 1 0.33 0.10 -0.16 -0.17 0.11 0.06 0.08 -0.13 -0.01 14 1 -0.11 0.00 0.18 -0.27 0.06 0.07 0.21 -0.06 -0.04 15 1 0.03 0.08 0.11 0.33 0.17 -0.26 -0.41 -0.19 0.29 16 8 0.00 0.00 0.02 0.09 0.01 0.06 0.04 -0.02 0.04 17 8 0.00 0.01 0.00 -0.04 0.06 -0.03 -0.03 0.05 -0.02 18 1 0.00 -0.02 -0.01 -0.02 0.04 -0.02 0.00 0.00 -0.01 19 8 -0.01 0.01 0.03 -0.01 0.02 -0.06 0.00 -0.01 0.05 20 8 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 1015.9217 1027.1330 1065.2053 Red. masses -- 2.0787 3.3097 2.4805 Frc consts -- 1.2640 2.0573 1.6582 IR Inten -- 3.8749 2.7783 14.5601 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.26 0.13 0.21 -0.14 -0.09 0.20 -0.17 0.00 2 6 0.02 -0.10 -0.03 -0.06 -0.05 0.05 0.05 -0.12 0.05 3 1 -0.05 0.14 0.01 0.27 -0.13 -0.04 0.24 -0.15 0.00 4 1 0.11 -0.02 0.12 -0.22 0.31 -0.13 0.01 0.03 0.00 5 6 -0.05 0.07 0.05 -0.03 -0.03 -0.04 -0.07 0.22 0.02 6 1 -0.27 0.20 0.10 0.13 -0.12 -0.08 -0.03 0.31 0.02 7 6 0.02 0.04 -0.04 0.00 -0.05 0.00 -0.02 0.01 -0.05 8 1 -0.28 0.12 0.03 0.35 -0.09 -0.09 0.15 0.08 -0.09 9 1 0.23 -0.02 -0.12 -0.01 -0.06 0.09 0.42 -0.16 -0.04 10 6 0.06 -0.05 -0.11 -0.05 0.03 0.11 -0.06 -0.05 0.12 11 1 0.24 -0.10 -0.24 -0.09 0.03 0.21 0.17 -0.14 0.21 12 6 -0.03 0.01 0.11 0.02 0.02 -0.11 0.03 0.08 -0.07 13 1 -0.42 -0.15 0.22 0.39 0.07 -0.20 0.23 -0.09 -0.10 14 1 0.07 0.02 -0.19 0.09 -0.03 0.11 0.36 -0.04 -0.11 15 1 -0.08 -0.11 -0.11 -0.06 0.02 0.17 -0.20 -0.11 0.15 16 8 -0.07 0.09 -0.05 -0.05 0.26 -0.06 -0.01 -0.12 -0.01 17 8 0.05 -0.09 0.04 0.10 -0.18 0.07 -0.03 0.04 -0.02 18 1 -0.02 0.03 0.03 -0.06 0.13 0.04 0.03 -0.06 -0.01 19 8 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.03 20 8 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 25 26 27 A A A Frequencies -- 1140.8369 1158.0885 1166.9079 Red. masses -- 2.1044 2.4304 1.8820 Frc consts -- 1.6137 1.9205 1.5099 IR Inten -- 12.4865 9.7107 12.5347 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.08 -0.04 -0.06 0.20 -0.04 0.05 -0.03 2 6 0.02 -0.01 -0.03 -0.03 0.03 -0.12 0.06 -0.02 0.05 3 1 -0.10 0.08 0.01 -0.37 0.38 0.01 0.12 -0.25 0.02 4 1 0.09 -0.08 0.08 0.17 -0.08 0.19 0.02 -0.13 -0.04 5 6 -0.02 0.02 0.08 0.05 -0.09 0.19 -0.13 0.07 0.02 6 1 -0.13 0.15 0.12 -0.15 -0.04 0.25 -0.20 0.32 0.06 7 6 -0.01 0.01 -0.09 0.07 -0.05 -0.13 0.05 -0.12 -0.03 8 1 -0.07 0.24 -0.08 0.01 0.21 -0.12 0.48 -0.04 -0.15 9 1 -0.12 0.03 0.09 0.29 -0.18 0.10 -0.05 -0.11 0.14 10 6 0.21 0.08 0.02 -0.14 0.07 0.08 -0.03 0.13 -0.07 11 1 0.31 0.02 0.23 -0.27 0.10 0.25 -0.30 0.24 -0.18 12 6 -0.14 -0.07 -0.05 0.07 0.03 -0.02 0.02 -0.07 0.03 13 1 0.32 0.13 -0.17 0.01 0.02 -0.01 -0.15 0.12 0.05 14 1 -0.28 -0.08 0.43 0.14 0.03 -0.15 -0.27 0.05 0.03 15 1 -0.13 0.07 0.35 0.09 0.02 -0.11 0.23 0.11 -0.16 16 8 -0.01 -0.01 -0.02 -0.03 0.00 -0.03 0.03 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 18 1 0.00 0.01 0.00 0.03 -0.01 0.02 -0.01 0.01 -0.01 19 8 -0.01 0.00 0.03 0.02 0.00 0.01 0.01 -0.02 0.02 20 8 -0.02 -0.04 -0.03 -0.01 -0.03 -0.02 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1188.2356 1237.2261 1290.8508 Red. masses -- 2.2407 4.3908 1.4624 Frc consts -- 1.8639 3.9599 1.4357 IR Inten -- 32.9207 9.4322 3.0554 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.27 0.01 0.03 0.02 -0.09 -0.04 -0.02 0.10 2 6 -0.11 -0.06 -0.02 -0.01 0.00 0.04 0.01 0.00 -0.04 3 1 0.12 0.28 -0.04 0.11 -0.10 0.00 -0.07 0.06 0.00 4 1 -0.12 0.40 0.06 -0.09 0.03 -0.08 0.08 0.00 0.08 5 6 0.20 0.12 0.02 0.00 0.01 -0.09 -0.01 0.00 0.09 6 1 0.47 0.18 -0.04 -0.09 -0.08 -0.08 0.28 0.21 0.05 7 6 -0.03 -0.09 0.06 0.02 -0.03 0.06 -0.02 0.05 0.00 8 1 -0.09 0.02 0.07 -0.26 0.02 0.13 0.59 -0.22 -0.14 9 1 -0.16 -0.06 0.16 0.24 -0.08 -0.11 -0.51 0.23 0.07 10 6 0.01 0.08 -0.03 -0.05 0.08 -0.12 0.02 -0.11 -0.04 11 1 -0.15 0.14 -0.08 0.13 -0.05 0.68 -0.07 -0.08 -0.03 12 6 0.01 -0.05 0.01 0.03 -0.01 0.04 0.00 0.04 0.01 13 1 -0.06 0.09 0.02 -0.14 0.04 0.07 0.00 -0.13 0.03 14 1 -0.19 0.02 0.06 -0.06 0.05 -0.11 0.09 0.01 -0.05 15 1 0.13 0.07 -0.06 0.07 0.00 -0.10 -0.11 -0.09 -0.04 16 8 -0.07 -0.06 -0.06 0.01 0.00 0.02 -0.01 -0.01 -0.03 17 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.06 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 19 8 0.00 -0.01 0.01 0.10 0.26 0.12 0.02 0.08 0.01 20 8 0.00 0.01 0.00 -0.11 -0.29 -0.11 -0.02 -0.05 -0.01 31 32 33 A A A Frequencies -- 1314.6914 1362.1090 1388.3354 Red. masses -- 1.2543 1.3221 1.1947 Frc consts -- 1.2773 1.4453 1.3567 IR Inten -- 1.0163 0.1601 9.8393 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.07 -0.11 -0.11 0.11 -0.09 -0.02 0.01 0.06 2 6 -0.01 -0.01 0.06 0.01 0.00 0.04 0.02 0.01 -0.01 3 1 0.10 -0.06 0.02 -0.02 0.02 0.04 -0.08 -0.06 0.01 4 1 -0.12 0.11 -0.09 -0.11 0.11 -0.11 0.00 -0.04 -0.03 5 6 0.05 -0.03 -0.03 0.06 -0.11 0.00 -0.06 -0.04 0.01 6 1 -0.39 0.43 0.10 -0.05 0.68 0.09 0.49 0.28 -0.08 7 6 0.07 -0.03 -0.04 -0.01 0.04 0.01 0.01 0.00 0.03 8 1 -0.34 0.15 0.05 0.06 -0.11 0.00 -0.14 0.00 0.06 9 1 -0.39 0.11 0.12 0.12 0.00 -0.02 0.20 -0.06 -0.06 10 6 0.03 -0.05 0.01 -0.08 0.03 0.02 0.04 0.01 -0.04 11 1 -0.41 0.09 0.13 0.51 -0.16 -0.15 -0.25 0.06 0.41 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.02 0.03 -0.01 13 1 0.00 -0.11 0.02 0.07 0.12 -0.04 -0.14 -0.07 0.05 14 1 0.12 0.01 -0.03 -0.03 -0.02 -0.04 -0.04 0.04 0.06 15 1 -0.12 -0.07 0.04 0.13 0.08 -0.06 -0.11 -0.08 0.09 16 8 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 18 1 0.02 -0.04 0.00 -0.11 0.17 -0.05 -0.27 0.43 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 34 35 36 A A A Frequencies -- 1402.2972 1412.6794 1418.6151 Red. masses -- 1.2773 1.2761 1.2893 Frc consts -- 1.4798 1.5005 1.5287 IR Inten -- 21.0457 39.4518 23.1445 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.03 0.16 -0.06 0.05 0.16 -0.09 0.05 2 6 -0.01 0.01 0.01 -0.01 0.05 0.00 -0.03 0.03 0.00 3 1 0.01 -0.01 0.00 0.00 -0.17 -0.02 0.12 -0.14 -0.05 4 1 -0.02 -0.03 -0.02 0.01 -0.20 -0.02 0.05 -0.13 0.08 5 6 0.02 -0.04 0.00 -0.03 -0.06 0.00 0.02 0.02 0.00 6 1 -0.03 0.17 0.02 0.31 0.29 -0.05 -0.13 -0.08 0.03 7 6 -0.04 0.02 0.02 -0.03 0.01 0.00 0.01 0.00 0.01 8 1 0.21 -0.07 -0.04 -0.15 -0.04 0.04 0.09 0.01 -0.01 9 1 0.10 -0.02 -0.07 0.32 -0.13 0.02 -0.15 0.07 -0.02 10 6 0.01 0.02 -0.07 0.06 -0.02 0.03 0.01 0.01 -0.06 11 1 0.08 -0.07 0.55 -0.31 0.15 -0.30 0.08 -0.07 0.42 12 6 0.03 0.01 0.00 -0.07 0.00 0.03 -0.08 -0.01 0.08 13 1 -0.15 -0.03 0.05 0.25 0.03 -0.06 0.43 0.13 -0.07 14 1 -0.10 0.05 0.04 0.21 -0.08 -0.12 0.23 -0.05 -0.40 15 1 -0.09 -0.10 0.05 0.12 0.13 -0.13 0.16 0.10 -0.35 16 8 0.01 0.03 -0.03 0.00 0.02 -0.03 0.00 -0.01 0.01 17 8 -0.03 0.01 0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 18 1 0.36 -0.58 0.16 0.20 -0.33 0.09 -0.11 0.18 -0.05 19 8 -0.02 -0.06 -0.01 0.01 0.04 0.01 -0.02 -0.05 -0.01 20 8 0.01 0.04 0.01 -0.01 -0.02 0.00 0.01 0.03 0.01 37 38 39 A A A Frequencies -- 1420.5681 1432.4450 1461.7544 Red. masses -- 1.3035 1.5505 1.0900 Frc consts -- 1.5498 1.8745 1.3723 IR Inten -- 4.2893 10.2774 4.6132 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 -0.24 0.15 -0.02 -0.04 0.13 0.01 0.01 -0.06 2 6 -0.08 0.11 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 3 1 0.24 -0.43 -0.13 -0.09 -0.10 0.01 0.08 0.04 -0.02 4 1 0.10 -0.42 0.15 0.02 0.02 -0.02 0.04 -0.05 0.06 5 6 0.04 -0.02 0.00 -0.11 0.02 0.01 -0.01 0.02 0.00 6 1 -0.09 0.07 0.04 0.49 0.04 -0.12 -0.02 -0.06 0.00 7 6 0.01 0.00 -0.01 0.15 -0.04 -0.01 0.02 0.06 -0.06 8 1 0.00 0.03 -0.01 -0.38 0.13 0.12 -0.20 -0.64 0.05 9 1 -0.09 0.05 -0.01 -0.42 0.18 0.04 0.05 -0.11 0.68 10 6 -0.04 0.00 0.02 -0.09 0.02 0.02 0.00 0.00 -0.01 11 1 0.13 -0.05 -0.09 0.35 -0.14 0.03 0.02 -0.01 0.07 12 6 0.05 0.00 -0.04 0.01 -0.02 0.00 0.01 0.00 0.00 13 1 -0.22 -0.05 0.03 0.04 0.13 -0.03 -0.01 0.09 0.00 14 1 -0.14 0.04 0.17 -0.01 0.01 -0.11 -0.05 0.03 -0.08 15 1 -0.08 -0.07 0.16 0.03 0.02 0.01 -0.05 -0.04 0.06 16 8 -0.01 -0.01 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 0.09 -0.02 0.16 -0.26 0.07 0.00 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.0068 1494.2189 1505.5853 Red. masses -- 1.0546 1.0446 1.0521 Frc consts -- 1.3851 1.3741 1.4051 IR Inten -- 7.1628 7.1184 8.3360 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.05 0.42 -0.19 -0.06 0.48 -0.21 0.11 -0.05 2 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.03 -0.01 -0.01 3 1 -0.06 -0.32 -0.03 -0.07 -0.36 -0.03 0.42 0.10 -0.11 4 1 0.02 0.32 0.08 0.03 0.36 0.09 0.22 0.06 0.39 5 6 0.02 0.00 -0.02 0.02 0.00 -0.02 -0.02 -0.02 -0.01 6 1 -0.09 0.01 0.01 -0.06 0.01 -0.01 0.03 0.05 -0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.05 0.00 -0.01 -0.05 -0.09 0.02 -0.02 0.00 0.01 9 1 0.03 -0.01 -0.03 0.05 -0.04 0.09 -0.01 0.01 -0.01 10 6 0.02 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 11 1 -0.10 0.01 -0.01 0.05 0.01 0.00 0.01 -0.02 0.07 12 6 0.01 -0.03 0.00 -0.01 0.03 0.00 -0.03 0.00 -0.02 13 1 -0.16 0.49 -0.02 0.14 -0.43 0.01 -0.23 -0.08 0.05 14 1 0.05 0.01 -0.34 -0.05 -0.01 0.30 0.40 -0.20 0.22 15 1 -0.04 0.06 0.39 0.03 -0.05 -0.34 0.26 0.36 0.15 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 0.01 -0.02 0.00 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1508.9739 3055.6677 3058.2955 Red. masses -- 1.0570 1.0698 1.0455 Frc consts -- 1.4181 5.8851 5.7614 IR Inten -- 0.0285 2.5990 9.7033 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.12 -0.06 -0.06 -0.10 -0.03 -0.20 -0.38 -0.14 2 6 -0.03 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.03 -0.02 3 1 0.44 0.10 -0.11 0.01 0.00 0.04 0.15 -0.04 0.62 4 1 0.23 0.06 0.40 0.09 0.02 -0.06 0.36 0.06 -0.24 5 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.05 0.01 0.00 0.03 6 1 0.05 0.07 -0.02 0.14 -0.06 0.65 -0.08 0.04 -0.37 7 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 -0.01 0.01 8 1 -0.04 0.10 0.01 -0.14 -0.04 -0.54 -0.03 -0.01 -0.10 9 1 0.06 -0.01 -0.10 0.15 0.37 0.07 0.06 0.17 0.03 10 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.02 -0.09 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.03 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.22 0.08 -0.05 0.03 0.01 0.12 0.01 0.00 0.03 14 1 -0.37 0.18 -0.20 -0.04 -0.11 -0.02 -0.01 -0.02 0.00 15 1 -0.24 -0.33 -0.14 -0.08 0.07 -0.03 -0.02 0.01 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 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 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 -- 3060.9028 3063.9420 3107.6767 Red. masses -- 1.0407 1.0593 1.1020 Frc consts -- 5.7446 5.8590 6.2704 IR Inten -- 9.7037 29.2389 5.0361 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.11 -0.04 -0.10 -0.18 -0.06 -0.04 -0.07 -0.02 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 3 1 0.03 -0.01 0.12 0.05 -0.02 0.20 -0.02 0.01 -0.09 4 1 0.11 0.02 -0.07 0.19 0.03 -0.12 0.01 0.00 0.00 5 6 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.00 0.00 -0.01 6 1 0.07 -0.03 0.32 0.10 -0.04 0.47 0.02 -0.01 0.12 7 6 0.00 0.01 0.00 0.01 0.04 -0.03 -0.03 -0.06 -0.06 8 1 0.02 0.01 0.07 0.11 0.03 0.44 0.16 0.03 0.64 9 1 -0.04 -0.09 -0.02 -0.19 -0.47 -0.09 0.25 0.65 0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.00 0.01 0.03 0.00 -0.06 -0.15 -0.02 12 6 -0.04 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 13 1 -0.14 -0.06 -0.51 0.05 0.02 0.20 -0.01 0.00 -0.02 14 1 0.18 0.49 0.08 -0.08 -0.21 -0.03 0.00 -0.02 0.00 15 1 0.36 -0.34 0.12 -0.16 0.14 -0.05 -0.03 0.03 -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 -- 3136.7260 3138.0472 3142.6385 Red. masses -- 1.1014 1.0987 1.1018 Frc consts -- 6.3850 6.3746 6.4114 IR Inten -- 19.6382 3.0787 15.1770 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.44 0.13 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.18 -0.06 0.69 -0.01 0.00 -0.02 0.01 0.00 0.03 4 1 -0.36 -0.06 0.21 0.02 0.00 -0.01 -0.03 0.00 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.02 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 0.00 0.06 -0.01 0.00 -0.02 0.02 0.00 0.06 9 1 0.02 0.06 0.01 -0.02 -0.06 -0.01 0.02 0.05 0.01 10 6 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 -0.02 0.00 11 1 -0.02 -0.05 -0.01 -0.15 -0.44 -0.05 0.08 0.22 0.03 12 6 0.00 0.00 0.00 -0.03 -0.06 -0.05 -0.05 0.05 -0.05 13 1 0.00 0.00 -0.01 0.14 0.05 0.55 0.12 0.07 0.52 14 1 0.01 0.02 0.00 0.22 0.61 0.09 -0.08 -0.18 -0.04 15 1 -0.03 0.03 -0.01 -0.06 0.04 -0.03 0.55 -0.51 0.17 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 -- 3148.3642 3159.1185 3829.2574 Red. masses -- 1.1031 1.0920 1.0686 Frc consts -- 6.4420 6.4210 9.2318 IR Inten -- 16.9980 12.8792 37.2520 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.56 0.20 0.01 0.03 0.01 0.00 0.00 0.00 2 6 -0.07 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.61 0.09 -0.40 0.02 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.02 0.00 0.08 0.00 0.00 0.00 9 1 0.02 0.04 0.01 0.04 0.11 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.07 -0.01 0.00 0.00 0.00 11 1 -0.01 -0.03 0.00 0.28 0.78 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.04 0.01 0.16 0.00 0.00 0.00 14 1 -0.01 -0.03 -0.01 0.15 0.39 0.06 0.00 0.00 0.00 15 1 0.02 -0.02 0.01 -0.20 0.17 -0.06 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.22 -0.77 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 819.692261748.191231920.83718 X 0.99813 -0.04393 -0.04247 Y 0.04180 0.99789 -0.04978 Z 0.04457 0.04791 0.99786 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10567 0.04954 0.04509 Rotational constants (GHZ): 2.20173 1.03235 0.93956 Zero-point vibrational energy 435778.3 (Joules/Mol) 104.15352 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.02 95.56 177.06 220.84 228.27 (Kelvin) 302.97 321.09 348.01 419.78 438.41 457.97 549.02 636.87 709.96 779.89 896.90 1151.61 1223.11 1298.97 1318.50 1396.27 1461.68 1477.81 1532.59 1641.41 1666.23 1678.92 1709.60 1780.09 1857.24 1891.55 1959.77 1997.50 2017.59 2032.53 2041.07 2043.88 2060.97 2103.14 2148.10 2149.85 2166.20 2171.07 4396.42 4400.20 4403.95 4408.32 4471.25 4513.04 4514.94 4521.55 4529.79 4545.26 5509.44 Zero-point correction= 0.165979 (Hartree/Particle) Thermal correction to Energy= 0.176993 Thermal correction to Enthalpy= 0.177937 Thermal correction to Gibbs Free Energy= 0.128369 Sum of electronic and zero-point Energies= -497.699409 Sum of electronic and thermal Energies= -497.688395 Sum of electronic and thermal Enthalpies= -497.687451 Sum of electronic and thermal Free Energies= -497.737019 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.065 38.464 104.325 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.400 Vibrational 109.287 32.503 32.933 Vibration 1 0.594 1.983 5.537 Vibration 2 0.598 1.970 4.257 Vibration 3 0.610 1.930 3.052 Vibration 4 0.619 1.899 2.628 Vibration 5 0.621 1.893 2.566 Vibration 6 0.643 1.825 2.039 Vibration 7 0.649 1.806 1.933 Vibration 8 0.658 1.776 1.789 Vibration 9 0.687 1.689 1.464 Vibration 10 0.696 1.665 1.391 Vibration 11 0.705 1.639 1.319 Vibration 12 0.751 1.509 1.033 Vibration 13 0.802 1.377 0.818 Vibration 14 0.849 1.265 0.675 Vibration 15 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.900728D-59 -59.045407 -135.957073 Total V=0 0.199327D+18 17.299566 39.833723 Vib (Bot) 0.122908D-72 -72.910421 -167.882449 Vib (Bot) 1 0.595383D+01 0.774796 1.784034 Vib (Bot) 2 0.310660D+01 0.492286 1.133530 Vib (Bot) 3 0.165938D+01 0.219946 0.506444 Vib (Bot) 4 0.131968D+01 0.120469 0.277390 Vib (Bot) 5 0.127474D+01 0.105422 0.242744 Vib (Bot) 6 0.942992D+00 -0.025492 -0.058697 Vib (Bot) 7 0.885156D+00 -0.052980 -0.121991 Vib (Bot) 8 0.809954D+00 -0.091539 -0.210777 Vib (Bot) 9 0.654818D+00 -0.183880 -0.423399 Vib (Bot) 10 0.622450D+00 -0.205895 -0.474092 Vib (Bot) 11 0.591172D+00 -0.228286 -0.525649 Vib (Bot) 12 0.473302D+00 -0.324861 -0.748021 Vib (Bot) 13 0.389712D+00 -0.409256 -0.942347 Vib (Bot) 14 0.335006D+00 -0.474948 -1.093608 Vib (Bot) 15 0.291718D+00 -0.535037 -1.231967 Vib (V=0) 0.271989D+04 3.434552 7.908347 Vib (V=0) 1 0.647478D+01 0.811225 1.867915 Vib (V=0) 2 0.364658D+01 0.561886 1.293790 Vib (V=0) 3 0.223307D+01 0.348903 0.803378 Vib (V=0) 4 0.191123D+01 0.281312 0.647745 Vib (V=0) 5 0.186929D+01 0.271678 0.625561 Vib (V=0) 6 0.156735D+01 0.195166 0.449386 Vib (V=0) 7 0.151661D+01 0.180875 0.416479 Vib (V=0) 8 0.145185D+01 0.161923 0.372841 Vib (V=0) 9 0.132388D+01 0.121850 0.280570 Vib (V=0) 10 0.129840D+01 0.113409 0.261134 Vib (V=0) 11 0.127426D+01 0.105259 0.242368 Vib (V=0) 12 0.118849D+01 0.074995 0.172681 Vib (V=0) 13 0.113394D+01 0.054589 0.125695 Vib (V=0) 14 0.110185D+01 0.042124 0.096995 Vib (V=0) 15 0.107888D+01 0.032972 0.075921 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.593898D+06 5.773712 13.294462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002176 -0.000000644 -0.000004000 2 6 0.000001210 0.000000884 0.000003519 3 1 0.000001562 0.000002161 -0.000004406 4 1 0.000002201 -0.000000709 0.000000383 5 6 0.000009196 0.000003091 0.000009506 6 1 0.000001307 -0.000001719 0.000001079 7 6 -0.000006484 0.000002793 -0.000009470 8 1 -0.000001117 -0.000002905 -0.000003855 9 1 0.000004091 0.000002373 -0.000004762 10 6 -0.000006647 -0.000003441 0.000020664 11 1 -0.000002840 0.000002099 -0.000003182 12 6 -0.000001751 0.000011796 -0.000009117 13 1 0.000002594 -0.000000013 -0.000003788 14 1 -0.000002513 -0.000000845 0.000002213 15 1 -0.000002908 0.000002350 0.000001994 16 8 -0.000015709 -0.000003588 -0.000010916 17 8 0.000014416 0.000005037 0.000005663 18 1 -0.000005701 -0.000007972 0.000000538 19 8 0.000012463 -0.000035443 0.000000548 20 8 -0.000005545 0.000024696 0.000007389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035443 RMS 0.000008263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033656 RMS 0.000006018 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 --- 0.00126 0.00205 0.00248 0.00323 0.00647 Eigenvalues --- 0.00684 0.00888 0.03341 0.03735 0.03795 Eigenvalues --- 0.04068 0.04430 0.04456 0.04532 0.04563 Eigenvalues --- 0.05701 0.05897 0.06656 0.06973 0.07741 Eigenvalues --- 0.11130 0.12437 0.12466 0.13426 0.13765 Eigenvalues --- 0.14343 0.14643 0.17025 0.17938 0.18875 Eigenvalues --- 0.19415 0.19813 0.22676 0.24795 0.28045 Eigenvalues --- 0.28597 0.29913 0.30865 0.31931 0.33516 Eigenvalues --- 0.33740 0.33915 0.34113 0.34315 0.34354 Eigenvalues --- 0.34497 0.34609 0.34935 0.34989 0.36365 Eigenvalues --- 0.36850 0.45566 0.52571 0.53442 Angle between quadratic step and forces= 79.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026192 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R2 2.06072 0.00000 0.00000 0.00001 0.00001 2.06073 R3 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R4 2.86935 -0.00001 0.00000 -0.00002 -0.00002 2.86933 R5 2.06543 0.00000 0.00000 -0.00001 -0.00001 2.06542 R6 2.88279 -0.00001 0.00000 -0.00002 -0.00002 2.88278 R7 2.69971 0.00000 0.00000 0.00003 0.00003 2.69974 R8 2.06395 0.00000 0.00000 0.00001 0.00001 2.06396 R9 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 R10 2.87084 -0.00001 0.00000 -0.00002 -0.00002 2.87082 R11 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R12 2.86071 0.00000 0.00000 0.00002 0.00002 2.86072 R13 2.77054 0.00001 0.00000 0.00001 0.00001 2.77055 R14 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R15 2.05831 0.00000 0.00000 0.00001 0.00001 2.05832 R16 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R17 2.69146 0.00001 0.00000 0.00005 0.00005 2.69150 R18 1.81861 0.00000 0.00000 0.00000 0.00000 1.81861 R19 2.45706 -0.00002 0.00000 -0.00006 -0.00006 2.45700 A1 1.89229 0.00000 0.00000 -0.00001 -0.00001 1.89228 A2 1.89714 0.00000 0.00000 0.00002 0.00002 1.89716 A3 1.91591 0.00000 0.00000 0.00002 0.00002 1.91593 A4 1.89503 0.00000 0.00000 0.00002 0.00002 1.89505 A5 1.93049 0.00000 0.00000 -0.00005 -0.00005 1.93045 A6 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A7 1.91748 0.00000 0.00000 0.00004 0.00004 1.91751 A8 1.94037 0.00000 0.00000 0.00001 0.00001 1.94038 A9 1.82258 0.00000 0.00000 0.00000 0.00000 1.82258 A10 1.92511 0.00000 0.00000 0.00001 0.00001 1.92513 A11 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A12 1.96516 0.00000 0.00000 -0.00006 -0.00006 1.96510 A13 1.88908 0.00000 0.00000 0.00002 0.00002 1.88911 A14 1.89259 0.00001 0.00000 0.00007 0.00007 1.89267 A15 2.03747 -0.00002 0.00000 -0.00011 -0.00011 2.03737 A16 1.87240 0.00000 0.00000 -0.00002 -0.00002 1.87237 A17 1.88396 0.00001 0.00000 0.00004 0.00004 1.88400 A18 1.88215 0.00000 0.00000 0.00000 0.00000 1.88215 A19 1.93620 0.00000 0.00000 -0.00003 -0.00003 1.93617 A20 1.97163 0.00000 0.00000 -0.00001 -0.00001 1.97162 A21 1.92389 0.00001 0.00000 0.00005 0.00005 1.92394 A22 1.93853 0.00000 0.00000 -0.00002 -0.00002 1.93851 A23 1.77124 0.00000 0.00000 0.00001 0.00001 1.77125 A24 1.91215 0.00000 0.00000 0.00000 0.00000 1.91214 A25 1.91032 0.00001 0.00000 0.00007 0.00007 1.91038 A26 1.93016 -0.00001 0.00000 -0.00008 -0.00008 1.93009 A27 1.93305 0.00000 0.00000 -0.00001 -0.00001 1.93304 A28 1.89685 0.00000 0.00000 -0.00002 -0.00002 1.89684 A29 1.89215 0.00000 0.00000 0.00002 0.00002 1.89218 A30 1.90054 0.00000 0.00000 0.00001 0.00001 1.90055 A31 1.90902 -0.00002 0.00000 -0.00006 -0.00006 1.90896 A32 1.77266 -0.00001 0.00000 -0.00008 -0.00008 1.77257 A33 1.96581 0.00003 0.00000 0.00010 0.00010 1.96591 D1 -1.07782 0.00000 0.00000 -0.00046 -0.00046 -1.07829 D2 1.05814 0.00000 0.00000 -0.00041 -0.00041 1.05773 D3 -3.10141 0.00000 0.00000 -0.00048 -0.00048 -3.10189 D4 3.11796 0.00000 0.00000 -0.00043 -0.00043 3.11753 D5 -1.02926 0.00000 0.00000 -0.00038 -0.00038 -1.02964 D6 1.09437 0.00000 0.00000 -0.00045 -0.00045 1.09392 D7 1.01663 0.00000 0.00000 -0.00042 -0.00042 1.01621 D8 -3.13059 0.00000 0.00000 -0.00037 -0.00037 -3.13096 D9 -1.00695 0.00000 0.00000 -0.00044 -0.00044 -1.00739 D10 1.15134 0.00000 0.00000 -0.00020 -0.00020 1.15114 D11 -0.87453 0.00000 0.00000 -0.00023 -0.00023 -0.87476 D12 -3.00340 0.00000 0.00000 -0.00021 -0.00021 -3.00360 D13 -3.00030 0.00000 0.00000 -0.00014 -0.00014 -3.00045 D14 1.25701 0.00000 0.00000 -0.00016 -0.00016 1.25684 D15 -0.87186 0.00000 0.00000 -0.00015 -0.00015 -0.87200 D16 -0.88689 0.00000 0.00000 -0.00017 -0.00017 -0.88706 D17 -2.91276 0.00000 0.00000 -0.00020 -0.00020 -2.91296 D18 1.24156 0.00000 0.00000 -0.00018 -0.00018 1.24138 D19 2.85828 0.00000 0.00000 -0.00042 -0.00042 2.85786 D20 0.81564 0.00000 0.00000 -0.00047 -0.00047 0.81517 D21 -1.31771 0.00000 0.00000 -0.00044 -0.00044 -1.31815 D22 -0.95291 0.00000 0.00000 0.00007 0.00007 -0.95283 D23 3.14054 0.00000 0.00000 0.00013 0.00013 3.14066 D24 0.99495 0.00000 0.00000 0.00010 0.00010 0.99505 D25 1.17822 0.00000 0.00000 0.00006 0.00006 1.17828 D26 -1.01153 0.00000 0.00000 0.00012 0.00012 -1.01141 D27 3.12607 0.00000 0.00000 0.00009 0.00009 3.12616 D28 -3.08722 0.00000 0.00000 0.00005 0.00005 -3.08716 D29 1.00622 0.00000 0.00000 0.00011 0.00011 1.00633 D30 -1.13936 0.00000 0.00000 0.00008 0.00008 -1.13928 D31 1.08878 -0.00001 0.00000 -0.00036 -0.00036 1.08843 D32 -1.00050 0.00000 0.00000 -0.00033 -0.00033 -1.00084 D33 -3.10913 0.00000 0.00000 -0.00029 -0.00029 -3.10942 D34 -1.09970 0.00000 0.00000 -0.00030 -0.00030 -1.10000 D35 3.09420 0.00000 0.00000 -0.00028 -0.00028 3.09392 D36 0.98557 0.00000 0.00000 -0.00023 -0.00023 0.98533 D37 -3.04230 0.00000 0.00000 -0.00031 -0.00031 -3.04261 D38 1.15160 0.00000 0.00000 -0.00028 -0.00028 1.15132 D39 -0.95703 0.00000 0.00000 -0.00024 -0.00024 -0.95727 D40 1.04696 0.00000 0.00000 -0.00007 -0.00007 1.04689 D41 3.09967 0.00000 0.00000 -0.00007 -0.00007 3.09960 D42 -1.13305 0.00000 0.00000 -0.00009 -0.00009 -1.13314 D43 -1.80632 0.00000 0.00000 -0.00026 -0.00026 -1.80658 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.043533D-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) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5184 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5255 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4286 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5192 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5138 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4661 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4243 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4201 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6979 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7736 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5773 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6091 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7035 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8633 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.1753 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.426 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.3009 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.29 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.5954 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2365 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.4377 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.7387 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2806 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.943 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.8393 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.9361 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.9658 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.2307 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0696 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.4844 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.5579 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.453 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.5901 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7555 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6816 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4123 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.893 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3791 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5658 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6327 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.7547 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.627 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.6976 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.6459 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.9724 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.703 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.2488 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.3695 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.6941 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.967 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -50.107 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -172.082 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -171.9048 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 72.0212 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -49.9538 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -50.8148 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -166.8888 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 71.1362 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 163.7673 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.7326 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -75.4991 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -54.5975 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.9394 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 57.0064 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 67.5068 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.9562 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 179.1108 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -176.8846 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.6523 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -65.2807 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.3827 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.3246 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.1402 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.0083 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.2844 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.4688 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -174.3111 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 65.9817 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -54.834 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 59.9865 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.5981 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -64.9189 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:39:55 2017.