Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224534/Gau-23336.inp" -scrdir="/scratch/7224534/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 23341. 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-r001.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 1.83244 -1.64752 -1.90648 6 2.12219 -1.2905 -0.91067 1 2.26435 -2.15753 -0.25475 1 3.07572 -0.76218 -0.99987 6 1.05496 -0.3559 -0.34841 1 0.89375 0.4886 -1.02998 6 -0.27292 -1.06896 -0.07054 1 -0.11192 -1.81958 0.71524 1 -0.57348 -1.61399 -0.97463 6 -1.42367 -0.16038 0.37061 1 -1.10743 0.51506 1.16838 6 -2.68913 -0.92192 0.74001 1 -2.49028 -1.5721 1.59909 1 -3.03114 -1.5477 -0.09222 1 -3.49413 -0.23109 1.00961 8 1.4469 0.17694 0.9323 8 2.53229 1.11845 0.7167 1 2.05605 1.96379 0.82089 8 -1.79789 0.71305 -0.76264 8 -1.18912 1.88783 -0.72901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.526 estimate D2E/DX2 ! ! R5 R(5,6) 1.0971 estimate D2E/DX2 ! ! R6 R(5,7) 1.5326 estimate D2E/DX2 ! ! R7 R(5,16) 1.4414 estimate D2E/DX2 ! ! R8 R(7,8) 1.0985 estimate D2E/DX2 ! ! R9 R(7,9) 1.0976 estimate D2E/DX2 ! ! R10 R(7,10) 1.5311 estimate D2E/DX2 ! ! R11 R(10,11) 1.0921 estimate D2E/DX2 ! ! R12 R(10,12) 1.5224 estimate D2E/DX2 ! ! R13 R(10,19) 1.4789 estimate D2E/DX2 ! ! R14 R(12,13) 1.0956 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0945 estimate D2E/DX2 ! ! R17 R(16,17) 1.4529 estimate D2E/DX2 ! ! R18 R(17,18) 0.9758 estimate D2E/DX2 ! ! R19 R(19,20) 1.3236 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6617 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2697 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4336 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5253 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7669 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1162 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1999 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.818 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.3222 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0865 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.9009 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.2694 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6996 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.5987 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.2979 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.8586 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.0304 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.0369 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.0906 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.44 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.654 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.8897 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5318 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.7254 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.6486 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.1468 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8167 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2536 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.356 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.5365 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.1088 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.4237 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.8515 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.4767 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.0149 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.1592 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.9057 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -54.4141 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 62.4118 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.0436 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -174.4648 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.6389 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 64.0714 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -51.8377 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -174.5015 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -172.3742 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 71.7167 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -50.9471 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -56.8623 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -172.7713 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 64.5648 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 70.6561 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -50.3818 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -167.4178 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -48.4072 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -175.4742 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 67.258 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 73.381 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -53.6861 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -170.9539 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -170.8371 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 62.0959 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -55.1719 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.6924 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.9582 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.7374 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -63.9549 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 176.3945 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 55.6153 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -178.3439 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 62.0055 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -58.7737 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -94.2117 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 24.9984 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 143.7003 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 104.0006 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 1.832438 -1.647521 -1.906476 2 6 0 2.122192 -1.290499 -0.910669 3 1 0 2.264352 -2.157529 -0.254747 4 1 0 3.075724 -0.762177 -0.999870 5 6 0 1.054960 -0.355903 -0.348408 6 1 0 0.893748 0.488595 -1.029979 7 6 0 -0.272918 -1.068955 -0.070541 8 1 0 -0.111921 -1.819577 0.715243 9 1 0 -0.573478 -1.613991 -0.974631 10 6 0 -1.423672 -0.160375 0.370607 11 1 0 -1.107434 0.515055 1.168377 12 6 0 -2.689128 -0.921923 0.740007 13 1 0 -2.490278 -1.572095 1.599093 14 1 0 -3.031144 -1.547700 -0.092215 15 1 0 -3.494127 -0.231087 1.009605 16 8 0 1.446895 0.176940 0.932300 17 8 0 2.532291 1.118447 0.716699 18 1 0 2.056048 1.963790 0.820887 19 8 0 -1.797887 0.713050 -0.762644 20 8 0 -1.189115 1.887833 -0.729014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096838 0.000000 3 H 1.781816 1.096442 0.000000 4 H 1.775254 1.093757 1.777791 0.000000 5 C 2.168023 1.525972 2.171925 2.161700 0.000000 6 H 2.492464 2.165291 3.079206 2.515225 1.097135 7 C 2.852704 2.547832 2.767068 3.488720 1.532616 8 H 3.268569 2.813321 2.588777 3.771046 2.152976 9 H 2.580289 2.715764 2.977742 3.747386 2.150988 10 C 4.242518 3.935988 4.240426 4.741828 2.588210 11 H 4.772243 4.244166 4.531769 4.881744 2.781214 12 C 5.289133 5.099939 5.201271 6.023804 3.939952 13 H 5.566020 5.258620 5.136727 6.196043 4.223813 14 H 5.191911 5.224260 5.332972 6.223722 4.264066 15 H 6.235552 6.029332 6.202406 6.890790 4.749102 16 O 3.396461 2.450702 2.743549 2.695980 1.441439 17 O 3.875748 2.935903 3.427465 2.603589 2.343217 18 H 4.531013 3.686876 4.264464 3.433044 2.783955 19 O 4.478829 4.404899 4.999997 5.097515 3.074571 20 O 4.797388 4.593424 5.340067 5.028396 3.196105 6 7 8 9 10 6 H 0.000000 7 C 2.169699 0.000000 8 H 3.063467 1.098549 0.000000 9 H 2.564505 1.097624 1.763796 0.000000 10 C 2.784464 1.531132 2.142992 2.155341 0.000000 11 H 2.972911 2.177251 2.578155 3.067642 1.092085 12 C 4.237855 2.552778 2.729174 2.809789 1.522429 13 H 4.755007 2.820906 2.549318 3.209351 2.154015 14 H 4.520031 2.799549 3.041014 2.612121 2.173210 15 H 4.891962 3.499275 3.748235 3.792072 2.167972 16 O 2.062435 2.348553 2.542263 3.305409 2.944390 17 O 2.476372 3.643305 3.952701 4.469073 4.171907 18 H 2.636825 3.926356 4.361779 4.789448 4.101619 19 O 2.714175 2.445420 3.382430 2.638036 1.478907 20 O 2.527205 3.164743 4.122028 3.564002 2.336523 11 12 13 14 15 11 H 0.000000 12 C 2.179487 0.000000 13 H 2.540466 1.095579 0.000000 14 H 3.089451 1.095977 1.775853 0.000000 15 H 2.505642 1.094514 1.775813 1.778154 0.000000 16 O 2.587402 4.283826 4.359480 4.906816 4.958443 17 O 3.716947 5.605967 5.765747 6.222097 6.182617 18 H 3.496741 5.554330 5.811813 6.248507 5.971394 19 O 2.060284 2.392782 3.358436 2.661088 2.628591 20 O 2.343349 3.507533 4.368548 3.949870 3.581298 16 17 18 19 20 16 O 0.000000 17 O 1.452929 0.000000 18 H 1.891114 0.975842 0.000000 19 O 3.699846 4.593827 4.350257 0.000000 20 O 3.554668 4.065821 3.597088 1.323574 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 -1.832438 -1.647521 1.906476 2 6 0 -2.122192 -1.290499 0.910669 3 1 0 -2.264352 -2.157529 0.254747 4 1 0 -3.075724 -0.762177 0.999870 5 6 0 -1.054960 -0.355903 0.348408 6 1 0 -0.893748 0.488595 1.029979 7 6 0 0.272918 -1.068955 0.070541 8 1 0 0.111921 -1.819577 -0.715243 9 1 0 0.573478 -1.613991 0.974631 10 6 0 1.423672 -0.160375 -0.370607 11 1 0 1.107434 0.515055 -1.168377 12 6 0 2.689128 -0.921923 -0.740007 13 1 0 2.490278 -1.572095 -1.599093 14 1 0 3.031144 -1.547700 0.092215 15 1 0 3.494127 -0.231087 -1.009605 16 8 0 -1.446895 0.176940 -0.932300 17 8 0 -2.532291 1.118447 -0.716699 18 1 0 -2.056048 1.963790 -0.820887 19 8 0 1.797887 0.713050 0.762644 20 8 0 1.189115 1.887833 0.729014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2349238 0.9817620 0.8462398 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 494.6329160943 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 = 494.6213515013 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.864853686 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.37329 -19.32659 -19.31481 -19.31223 -10.36448 Alpha occ. eigenvalues -- -10.35108 -10.30959 -10.29971 -10.28140 -1.29280 Alpha occ. eigenvalues -- -1.22245 -1.02274 -0.99290 -0.88738 -0.85215 Alpha occ. eigenvalues -- -0.80352 -0.71511 -0.69265 -0.63332 -0.60977 Alpha occ. eigenvalues -- -0.60335 -0.58366 -0.57138 -0.54248 -0.51565 Alpha occ. eigenvalues -- -0.51180 -0.50082 -0.49237 -0.48751 -0.48007 Alpha occ. eigenvalues -- -0.45593 -0.44655 -0.42362 -0.38923 -0.37219 Alpha occ. eigenvalues -- -0.36991 -0.36015 Alpha virt. eigenvalues -- 0.02825 0.03473 0.03746 0.04224 0.05145 Alpha virt. eigenvalues -- 0.05403 0.05723 0.06845 0.07198 0.08093 Alpha virt. eigenvalues -- 0.08174 0.09383 0.09659 0.10670 0.10826 Alpha virt. eigenvalues -- 0.11138 0.12173 0.12497 0.12685 0.13140 Alpha virt. eigenvalues -- 0.13313 0.13954 0.14411 0.14674 0.14970 Alpha virt. eigenvalues -- 0.15389 0.15894 0.16697 0.16874 0.18276 Alpha virt. eigenvalues -- 0.18656 0.18942 0.19327 0.19465 0.20266 Alpha virt. eigenvalues -- 0.20674 0.21647 0.22039 0.22231 0.22471 Alpha virt. eigenvalues -- 0.23159 0.24042 0.24360 0.24623 0.25376 Alpha virt. eigenvalues -- 0.25529 0.26574 0.26956 0.27209 0.27790 Alpha virt. eigenvalues -- 0.27875 0.28768 0.29003 0.29836 0.30035 Alpha virt. eigenvalues -- 0.30618 0.31410 0.31764 0.32188 0.32723 Alpha virt. eigenvalues -- 0.33574 0.34116 0.34384 0.34750 0.35320 Alpha virt. eigenvalues -- 0.35837 0.36194 0.36968 0.37601 0.38042 Alpha virt. eigenvalues -- 0.38247 0.38566 0.38987 0.39183 0.40363 Alpha virt. eigenvalues -- 0.40521 0.40985 0.41169 0.41655 0.42597 Alpha virt. eigenvalues -- 0.42740 0.43678 0.43694 0.43938 0.44174 Alpha virt. eigenvalues -- 0.44427 0.45064 0.45662 0.46086 0.46300 Alpha virt. eigenvalues -- 0.46940 0.47093 0.47778 0.48977 0.49487 Alpha virt. eigenvalues -- 0.49693 0.50512 0.50680 0.51096 0.51918 Alpha virt. eigenvalues -- 0.52003 0.53185 0.53438 0.54218 0.54603 Alpha virt. eigenvalues -- 0.54991 0.56013 0.56344 0.57599 0.57839 Alpha virt. eigenvalues -- 0.58218 0.59234 0.59863 0.60294 0.61097 Alpha virt. eigenvalues -- 0.62100 0.63106 0.63386 0.63991 0.64932 Alpha virt. eigenvalues -- 0.65151 0.66643 0.67454 0.69180 0.69697 Alpha virt. eigenvalues -- 0.70414 0.70864 0.71588 0.72958 0.73137 Alpha virt. eigenvalues -- 0.73806 0.73969 0.74432 0.75477 0.75628 Alpha virt. eigenvalues -- 0.76483 0.77112 0.77810 0.78763 0.79125 Alpha virt. eigenvalues -- 0.79859 0.80737 0.81097 0.81399 0.82633 Alpha virt. eigenvalues -- 0.82851 0.83792 0.84280 0.84814 0.85383 Alpha virt. eigenvalues -- 0.86027 0.86661 0.87517 0.88064 0.88521 Alpha virt. eigenvalues -- 0.89373 0.89883 0.90745 0.90833 0.91775 Alpha virt. eigenvalues -- 0.92427 0.92711 0.93250 0.93623 0.94854 Alpha virt. eigenvalues -- 0.95500 0.95795 0.96360 0.97199 0.97578 Alpha virt. eigenvalues -- 0.98494 0.99204 0.99800 1.00327 1.00929 Alpha virt. eigenvalues -- 1.01725 1.02296 1.03053 1.03707 1.03857 Alpha virt. eigenvalues -- 1.04228 1.04539 1.05130 1.05955 1.06584 Alpha virt. eigenvalues -- 1.07295 1.08002 1.08401 1.09231 1.09506 Alpha virt. eigenvalues -- 1.10289 1.10809 1.12380 1.13206 1.13947 Alpha virt. eigenvalues -- 1.14373 1.15131 1.15848 1.16318 1.16977 Alpha virt. eigenvalues -- 1.17810 1.18735 1.19446 1.20335 1.20564 Alpha virt. eigenvalues -- 1.21080 1.22614 1.23435 1.23859 1.24042 Alpha virt. eigenvalues -- 1.25148 1.26148 1.26534 1.27553 1.28924 Alpha virt. eigenvalues -- 1.28972 1.29961 1.30531 1.31970 1.32985 Alpha virt. eigenvalues -- 1.33568 1.34374 1.35422 1.36247 1.37247 Alpha virt. eigenvalues -- 1.38114 1.38527 1.40005 1.40545 1.41218 Alpha virt. eigenvalues -- 1.42212 1.43179 1.43695 1.44862 1.45030 Alpha virt. eigenvalues -- 1.46316 1.47236 1.47701 1.48326 1.48943 Alpha virt. eigenvalues -- 1.49514 1.50343 1.51471 1.51922 1.52403 Alpha virt. eigenvalues -- 1.53653 1.54541 1.55126 1.55567 1.56673 Alpha virt. eigenvalues -- 1.57054 1.57740 1.58776 1.59801 1.59989 Alpha virt. eigenvalues -- 1.60835 1.61190 1.61733 1.61898 1.63136 Alpha virt. eigenvalues -- 1.63325 1.63653 1.65149 1.65902 1.66253 Alpha virt. eigenvalues -- 1.67565 1.68385 1.68781 1.70023 1.71983 Alpha virt. eigenvalues -- 1.72077 1.72776 1.73878 1.74510 1.75500 Alpha virt. eigenvalues -- 1.76175 1.76467 1.77601 1.79500 1.79622 Alpha virt. eigenvalues -- 1.80103 1.80902 1.82529 1.82997 1.84292 Alpha virt. eigenvalues -- 1.84924 1.85333 1.87000 1.87470 1.88543 Alpha virt. eigenvalues -- 1.89080 1.90167 1.90681 1.92676 1.93152 Alpha virt. eigenvalues -- 1.95082 1.96357 1.97230 1.97404 1.98661 Alpha virt. eigenvalues -- 1.99519 2.01070 2.01728 2.02692 2.03781 Alpha virt. eigenvalues -- 2.05239 2.06603 2.06956 2.08850 2.09395 Alpha virt. eigenvalues -- 2.09781 2.10422 2.11009 2.11467 2.12315 Alpha virt. eigenvalues -- 2.14027 2.14966 2.15435 2.17396 2.18040 Alpha virt. eigenvalues -- 2.19036 2.20073 2.21843 2.22608 2.23572 Alpha virt. eigenvalues -- 2.23765 2.25568 2.27193 2.28179 2.29388 Alpha virt. eigenvalues -- 2.29872 2.32045 2.34221 2.35098 2.36514 Alpha virt. eigenvalues -- 2.37465 2.38651 2.40006 2.41167 2.42159 Alpha virt. eigenvalues -- 2.42872 2.43932 2.45774 2.47287 2.48143 Alpha virt. eigenvalues -- 2.48925 2.51223 2.52793 2.53370 2.54815 Alpha virt. eigenvalues -- 2.56661 2.57271 2.59856 2.60500 2.62555 Alpha virt. eigenvalues -- 2.63797 2.65517 2.66538 2.68555 2.70730 Alpha virt. eigenvalues -- 2.71297 2.72589 2.74713 2.74973 2.77291 Alpha virt. eigenvalues -- 2.80238 2.81328 2.83292 2.86053 2.87037 Alpha virt. eigenvalues -- 2.88594 2.90677 2.93154 2.95279 2.95983 Alpha virt. eigenvalues -- 2.99205 3.00547 3.03478 3.04115 3.05201 Alpha virt. eigenvalues -- 3.08779 3.11543 3.14470 3.15974 3.18678 Alpha virt. eigenvalues -- 3.22211 3.23029 3.23985 3.25295 3.28143 Alpha virt. eigenvalues -- 3.28357 3.29535 3.30911 3.32180 3.34269 Alpha virt. eigenvalues -- 3.34615 3.35663 3.37130 3.39464 3.41548 Alpha virt. eigenvalues -- 3.42866 3.44074 3.45325 3.46230 3.46534 Alpha virt. eigenvalues -- 3.48365 3.49267 3.49546 3.51959 3.52478 Alpha virt. eigenvalues -- 3.53262 3.53516 3.56494 3.57377 3.59445 Alpha virt. eigenvalues -- 3.60222 3.61382 3.61696 3.62573 3.64241 Alpha virt. eigenvalues -- 3.66339 3.68201 3.68330 3.69922 3.71580 Alpha virt. eigenvalues -- 3.72536 3.73887 3.74902 3.75960 3.76737 Alpha virt. eigenvalues -- 3.80461 3.80864 3.81711 3.82871 3.83782 Alpha virt. eigenvalues -- 3.86379 3.88032 3.89594 3.91805 3.92464 Alpha virt. eigenvalues -- 3.93428 3.95479 3.97613 3.98164 3.98525 Alpha virt. eigenvalues -- 4.01189 4.02236 4.02359 4.03598 4.04432 Alpha virt. eigenvalues -- 4.06465 4.07929 4.08826 4.09410 4.10014 Alpha virt. eigenvalues -- 4.10893 4.11820 4.12913 4.14228 4.16356 Alpha virt. eigenvalues -- 4.18046 4.18389 4.21287 4.22258 4.23572 Alpha virt. eigenvalues -- 4.24155 4.26184 4.28660 4.29994 4.32750 Alpha virt. eigenvalues -- 4.35419 4.36314 4.37940 4.38359 4.39696 Alpha virt. eigenvalues -- 4.42634 4.43237 4.44166 4.45689 4.46374 Alpha virt. eigenvalues -- 4.47771 4.49829 4.51937 4.53744 4.54694 Alpha virt. eigenvalues -- 4.57229 4.57540 4.58995 4.59129 4.59922 Alpha virt. eigenvalues -- 4.60945 4.62882 4.64263 4.67348 4.67506 Alpha virt. eigenvalues -- 4.69518 4.70325 4.71714 4.74192 4.76920 Alpha virt. eigenvalues -- 4.79183 4.80605 4.81474 4.84410 4.87157 Alpha virt. eigenvalues -- 4.87455 4.89989 4.91229 4.95629 4.96826 Alpha virt. eigenvalues -- 4.97807 4.98724 5.00216 5.02254 5.03269 Alpha virt. eigenvalues -- 5.03856 5.05396 5.07041 5.08851 5.10337 Alpha virt. eigenvalues -- 5.12231 5.12836 5.13649 5.14727 5.17317 Alpha virt. eigenvalues -- 5.18443 5.20114 5.21037 5.22815 5.23791 Alpha virt. eigenvalues -- 5.26438 5.27443 5.29500 5.30421 5.31888 Alpha virt. eigenvalues -- 5.35620 5.38444 5.40613 5.41135 5.44519 Alpha virt. eigenvalues -- 5.46006 5.48898 5.50330 5.52479 5.54502 Alpha virt. eigenvalues -- 5.57984 5.60554 5.63348 5.66059 5.67892 Alpha virt. eigenvalues -- 5.73497 5.76926 5.80795 5.81540 5.84921 Alpha virt. eigenvalues -- 5.85097 5.87891 5.90749 5.91458 5.93772 Alpha virt. eigenvalues -- 5.94137 5.99218 6.03690 6.05444 6.09375 Alpha virt. eigenvalues -- 6.11488 6.19287 6.22578 6.26192 6.27132 Alpha virt. eigenvalues -- 6.30502 6.32699 6.36341 6.39243 6.44782 Alpha virt. eigenvalues -- 6.45499 6.46683 6.49232 6.49860 6.53577 Alpha virt. eigenvalues -- 6.55656 6.56339 6.60250 6.60613 6.62835 Alpha virt. eigenvalues -- 6.64071 6.67162 6.68480 6.72388 6.75192 Alpha virt. eigenvalues -- 6.79299 6.79948 6.81188 6.87266 6.88568 Alpha virt. eigenvalues -- 6.89688 6.92703 6.95575 6.99677 7.02351 Alpha virt. eigenvalues -- 7.02416 7.05625 7.09256 7.11865 7.13395 Alpha virt. eigenvalues -- 7.17309 7.18992 7.22979 7.25386 7.32477 Alpha virt. eigenvalues -- 7.35850 7.43413 7.46804 7.59672 7.69125 Alpha virt. eigenvalues -- 7.78196 7.79484 7.86298 8.16250 8.29163 Alpha virt. eigenvalues -- 8.33530 13.43455 14.71638 15.00452 15.37278 Alpha virt. eigenvalues -- 17.15287 17.38295 17.51168 17.89357 18.86190 Beta occ. eigenvalues -- -19.36429 -19.31482 -19.31223 -19.30975 -10.36478 Beta occ. eigenvalues -- -10.35106 -10.30932 -10.29963 -10.28137 -1.26397 Beta occ. eigenvalues -- -1.22245 -1.02214 -0.96699 -0.87749 -0.84436 Beta occ. eigenvalues -- -0.80284 -0.71090 -0.69097 -0.62711 -0.60071 Beta occ. eigenvalues -- -0.58584 -0.57938 -0.55350 -0.52764 -0.51028 Beta occ. eigenvalues -- -0.50184 -0.49239 -0.49192 -0.48341 -0.46807 Beta occ. eigenvalues -- -0.45296 -0.43579 -0.41981 -0.38862 -0.36284 Beta occ. eigenvalues -- -0.35239 Beta virt. eigenvalues -- -0.03677 0.02830 0.03487 0.03767 0.04222 Beta virt. eigenvalues -- 0.05154 0.05428 0.05743 0.06838 0.07215 Beta virt. eigenvalues -- 0.08099 0.08170 0.09399 0.09738 0.10700 Beta virt. eigenvalues -- 0.10867 0.11175 0.12238 0.12601 0.12701 Beta virt. eigenvalues -- 0.13243 0.13407 0.13974 0.14472 0.14951 Beta virt. eigenvalues -- 0.15030 0.15422 0.15918 0.16769 0.16936 Beta virt. eigenvalues -- 0.18479 0.18751 0.18983 0.19376 0.19495 Beta virt. eigenvalues -- 0.20315 0.21043 0.21682 0.22134 0.22300 Beta virt. eigenvalues -- 0.22793 0.23341 0.24056 0.24435 0.24653 Beta virt. eigenvalues -- 0.25447 0.25686 0.26602 0.27032 0.27262 Beta virt. eigenvalues -- 0.27816 0.28088 0.28783 0.29079 0.29831 Beta virt. eigenvalues -- 0.30128 0.30765 0.31498 0.31859 0.32234 Beta virt. eigenvalues -- 0.32807 0.33618 0.34161 0.34427 0.34764 Beta virt. eigenvalues -- 0.35400 0.35866 0.36223 0.36980 0.37623 Beta virt. eigenvalues -- 0.38078 0.38264 0.38584 0.39033 0.39235 Beta virt. eigenvalues -- 0.40357 0.40603 0.40991 0.41261 0.41671 Beta virt. eigenvalues -- 0.42648 0.42758 0.43693 0.43714 0.43978 Beta virt. eigenvalues -- 0.44192 0.44518 0.45084 0.45685 0.46164 Beta virt. eigenvalues -- 0.46301 0.46959 0.47101 0.47826 0.49008 Beta virt. eigenvalues -- 0.49499 0.49738 0.50531 0.50708 0.51118 Beta virt. eigenvalues -- 0.51927 0.52033 0.53218 0.53450 0.54237 Beta virt. eigenvalues -- 0.54628 0.55018 0.56033 0.56396 0.57732 Beta virt. eigenvalues -- 0.57892 0.58265 0.59283 0.59926 0.60341 Beta virt. eigenvalues -- 0.61129 0.62218 0.63138 0.63445 0.64054 Beta virt. eigenvalues -- 0.64961 0.65283 0.66660 0.67514 0.69217 Beta virt. eigenvalues -- 0.69743 0.70506 0.70917 0.71629 0.73000 Beta virt. eigenvalues -- 0.73224 0.73842 0.73995 0.74505 0.75494 Beta virt. eigenvalues -- 0.75661 0.76513 0.77170 0.77829 0.78808 Beta virt. eigenvalues -- 0.79235 0.79975 0.80862 0.81213 0.81523 Beta virt. eigenvalues -- 0.82707 0.82940 0.83813 0.84498 0.84871 Beta virt. eigenvalues -- 0.85472 0.86117 0.86844 0.87654 0.88217 Beta virt. eigenvalues -- 0.88611 0.89412 0.89969 0.90782 0.90915 Beta virt. eigenvalues -- 0.91824 0.92492 0.92797 0.93410 0.93711 Beta virt. eigenvalues -- 0.94925 0.95556 0.95857 0.96436 0.97269 Beta virt. eigenvalues -- 0.97646 0.98602 0.99265 0.99821 1.00446 Beta virt. eigenvalues -- 1.01024 1.01809 1.02356 1.03090 1.03810 Beta virt. eigenvalues -- 1.03923 1.04295 1.04639 1.05173 1.06046 Beta virt. eigenvalues -- 1.06739 1.07366 1.08090 1.08453 1.09358 Beta virt. eigenvalues -- 1.09567 1.10337 1.10860 1.12426 1.13249 Beta virt. eigenvalues -- 1.14000 1.14441 1.15177 1.15943 1.16363 Beta virt. eigenvalues -- 1.17001 1.17878 1.18764 1.19509 1.20370 Beta virt. eigenvalues -- 1.20668 1.21149 1.22706 1.23473 1.24031 Beta virt. eigenvalues -- 1.24082 1.25180 1.26297 1.26613 1.27585 Beta virt. eigenvalues -- 1.28984 1.29094 1.29993 1.30579 1.32174 Beta virt. eigenvalues -- 1.33031 1.33594 1.34387 1.35490 1.36290 Beta virt. eigenvalues -- 1.37375 1.38143 1.38603 1.40073 1.40638 Beta virt. eigenvalues -- 1.41288 1.42332 1.43214 1.43801 1.44968 Beta virt. eigenvalues -- 1.45160 1.46508 1.47417 1.47724 1.48442 Beta virt. eigenvalues -- 1.48986 1.49535 1.50386 1.51582 1.51972 Beta virt. eigenvalues -- 1.52480 1.53689 1.54595 1.55150 1.55596 Beta virt. eigenvalues -- 1.56714 1.57153 1.57817 1.58804 1.59877 Beta virt. eigenvalues -- 1.60029 1.60901 1.61236 1.61765 1.61987 Beta virt. eigenvalues -- 1.63207 1.63356 1.63757 1.65176 1.65950 Beta virt. eigenvalues -- 1.66310 1.67608 1.68441 1.68844 1.70108 Beta virt. eigenvalues -- 1.72010 1.72151 1.72897 1.73973 1.74657 Beta virt. eigenvalues -- 1.75615 1.76276 1.76512 1.77671 1.79586 Beta virt. eigenvalues -- 1.79664 1.80135 1.80935 1.82579 1.83074 Beta virt. eigenvalues -- 1.84365 1.84994 1.85413 1.87073 1.87509 Beta virt. eigenvalues -- 1.88716 1.89129 1.90303 1.90846 1.92749 Beta virt. eigenvalues -- 1.93303 1.95160 1.96477 1.97378 1.97536 Beta virt. eigenvalues -- 1.99140 1.99644 2.01271 2.01834 2.02860 Beta virt. eigenvalues -- 2.03897 2.05576 2.06741 2.07165 2.08983 Beta virt. eigenvalues -- 2.09525 2.10030 2.10525 2.11201 2.11583 Beta virt. eigenvalues -- 2.13036 2.14509 2.15225 2.15980 2.17739 Beta virt. eigenvalues -- 2.18316 2.19286 2.20398 2.22032 2.22982 Beta virt. eigenvalues -- 2.23747 2.24589 2.25779 2.27372 2.28646 Beta virt. eigenvalues -- 2.29702 2.30353 2.32232 2.34476 2.35364 Beta virt. eigenvalues -- 2.36996 2.37728 2.38853 2.40192 2.41558 Beta virt. eigenvalues -- 2.42457 2.43344 2.44036 2.46031 2.47559 Beta virt. eigenvalues -- 2.48607 2.49079 2.51532 2.53091 2.53613 Beta virt. eigenvalues -- 2.55066 2.56902 2.57514 2.60181 2.60715 Beta virt. eigenvalues -- 2.62764 2.63932 2.65606 2.66763 2.68860 Beta virt. eigenvalues -- 2.70837 2.71591 2.72751 2.74991 2.75111 Beta virt. eigenvalues -- 2.77455 2.80567 2.81716 2.83670 2.86315 Beta virt. eigenvalues -- 2.87313 2.88821 2.90916 2.93387 2.95516 Beta virt. eigenvalues -- 2.96129 2.99284 3.00741 3.03916 3.04581 Beta virt. eigenvalues -- 3.05389 3.08841 3.11594 3.14537 3.16090 Beta virt. eigenvalues -- 3.19266 3.22278 3.23208 3.24269 3.25749 Beta virt. eigenvalues -- 3.28455 3.28513 3.29650 3.31436 3.32523 Beta virt. eigenvalues -- 3.34378 3.34904 3.35875 3.37338 3.39600 Beta virt. eigenvalues -- 3.41642 3.42935 3.44165 3.45377 3.46287 Beta virt. eigenvalues -- 3.46579 3.48407 3.49309 3.49621 3.52066 Beta virt. eigenvalues -- 3.52535 3.53306 3.53614 3.56536 3.57397 Beta virt. eigenvalues -- 3.59557 3.60300 3.61452 3.61789 3.62604 Beta virt. eigenvalues -- 3.64289 3.66473 3.68286 3.68383 3.69968 Beta virt. eigenvalues -- 3.71623 3.72608 3.73915 3.74934 3.76001 Beta virt. eigenvalues -- 3.76769 3.80503 3.80941 3.81754 3.82915 Beta virt. eigenvalues -- 3.83822 3.86422 3.88129 3.89695 3.91824 Beta virt. eigenvalues -- 3.92509 3.93472 3.95571 3.97723 3.98207 Beta virt. eigenvalues -- 3.98575 4.01302 4.02319 4.02465 4.03743 Beta virt. eigenvalues -- 4.04533 4.06538 4.08021 4.08861 4.09496 Beta virt. eigenvalues -- 4.10100 4.10948 4.11877 4.12959 4.14258 Beta virt. eigenvalues -- 4.16415 4.18173 4.18499 4.21395 4.22641 Beta virt. eigenvalues -- 4.23667 4.24233 4.26337 4.28770 4.30098 Beta virt. eigenvalues -- 4.32920 4.35576 4.36492 4.37998 4.38434 Beta virt. eigenvalues -- 4.39977 4.42710 4.43270 4.44550 4.45848 Beta virt. eigenvalues -- 4.46770 4.49642 4.50134 4.52026 4.54060 Beta virt. eigenvalues -- 4.55038 4.57306 4.57676 4.59133 4.59383 Beta virt. eigenvalues -- 4.59985 4.61196 4.63173 4.64595 4.67547 Beta virt. eigenvalues -- 4.67816 4.69922 4.71287 4.71749 4.74428 Beta virt. eigenvalues -- 4.77027 4.79216 4.80817 4.81798 4.84507 Beta virt. eigenvalues -- 4.87319 4.87750 4.90074 4.91420 4.95847 Beta virt. eigenvalues -- 4.96926 4.97927 4.98772 5.00283 5.02320 Beta virt. eigenvalues -- 5.03338 5.03913 5.05480 5.07092 5.08932 Beta virt. eigenvalues -- 5.10417 5.12279 5.12947 5.13689 5.14806 Beta virt. eigenvalues -- 5.17374 5.18630 5.20158 5.21087 5.22910 Beta virt. eigenvalues -- 5.23821 5.26495 5.27545 5.29552 5.30468 Beta virt. eigenvalues -- 5.31938 5.35666 5.38505 5.40683 5.41190 Beta virt. eigenvalues -- 5.44600 5.46073 5.48970 5.50357 5.52558 Beta virt. eigenvalues -- 5.54606 5.58013 5.60588 5.63401 5.66093 Beta virt. eigenvalues -- 5.68236 5.73882 5.77161 5.80953 5.81634 Beta virt. eigenvalues -- 5.85028 5.85603 5.88092 5.90966 5.91538 Beta virt. eigenvalues -- 5.93816 5.96014 6.00103 6.03776 6.06086 Beta virt. eigenvalues -- 6.09529 6.11563 6.21329 6.23731 6.27378 Beta virt. eigenvalues -- 6.29698 6.31877 6.34487 6.37655 6.39425 Beta virt. eigenvalues -- 6.45030 6.46619 6.47727 6.49772 6.50223 Beta virt. eigenvalues -- 6.55125 6.55881 6.56975 6.61133 6.62463 Beta virt. eigenvalues -- 6.64145 6.64614 6.68045 6.69223 6.73456 Beta virt. eigenvalues -- 6.75295 6.80487 6.82737 6.85700 6.88659 Beta virt. eigenvalues -- 6.89498 6.91158 6.93073 6.97679 7.00442 Beta virt. eigenvalues -- 7.02773 7.04366 7.06679 7.09795 7.14192 Beta virt. eigenvalues -- 7.16114 7.18298 7.20126 7.25151 7.25971 Beta virt. eigenvalues -- 7.32526 7.37614 7.43760 7.49561 7.59692 Beta virt. eigenvalues -- 7.69136 7.78278 7.80348 7.87623 8.16253 Beta virt. eigenvalues -- 8.30104 8.33588 13.46260 14.71659 15.01869 Beta virt. eigenvalues -- 15.37280 17.15289 17.38319 17.51170 17.89368 Beta virt. eigenvalues -- 18.86211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375265 0.419646 -0.001633 -0.009193 -0.006007 -0.007359 2 C 0.419646 6.495679 0.403026 0.433309 -0.440069 -0.189042 3 H -0.001633 0.403026 0.409213 -0.014979 -0.029625 -0.007927 4 H -0.009193 0.433309 -0.014979 0.383712 -0.044885 -0.032065 5 C -0.006007 -0.440069 -0.029625 -0.044885 5.797442 0.319297 6 H -0.007359 -0.189042 -0.007927 -0.032065 0.319297 0.645269 7 C -0.002523 0.114254 -0.000688 0.000997 -0.048762 -0.120864 8 H -0.003664 -0.104056 -0.020175 -0.009332 0.008544 0.067257 9 H -0.008437 0.012489 -0.006151 0.007043 0.003539 -0.042960 10 C 0.004653 -0.070280 -0.005396 -0.003925 0.007457 0.086392 11 H -0.000544 0.000295 0.000422 0.000002 -0.000892 0.004293 12 C 0.000408 0.002916 0.001398 0.000405 -0.027055 -0.002279 13 H -0.000076 0.002169 0.000673 0.000205 0.001469 -0.002844 14 H 0.000452 0.000268 -0.000143 -0.000086 0.001225 0.002499 15 H 0.000102 -0.000026 -0.000075 -0.000024 -0.002695 -0.000644 16 O 0.001037 0.073723 0.009860 0.009981 -0.089350 -0.058037 17 O 0.003252 0.047505 0.006349 -0.022501 -0.149453 0.041836 18 H -0.001245 -0.014052 -0.000035 -0.000979 0.003599 0.023811 19 O -0.000769 0.002856 0.000057 0.000474 0.007961 -0.027741 20 O 0.000332 0.005614 0.000869 -0.000178 0.018596 -0.038276 7 8 9 10 11 12 1 H -0.002523 -0.003664 -0.008437 0.004653 -0.000544 0.000408 2 C 0.114254 -0.104056 0.012489 -0.070280 0.000295 0.002916 3 H -0.000688 -0.020175 -0.006151 -0.005396 0.000422 0.001398 4 H 0.000997 -0.009332 0.007043 -0.003925 0.000002 0.000405 5 C -0.048762 0.008544 0.003539 0.007457 -0.000892 -0.027055 6 H -0.120864 0.067257 -0.042960 0.086392 0.004293 -0.002279 7 C 5.983735 0.196615 0.388092 -0.138958 0.000836 0.056006 8 H 0.196615 0.637224 -0.067354 0.094382 -0.024195 -0.013862 9 H 0.388092 -0.067354 0.550849 -0.120250 0.036322 -0.062287 10 C -0.138958 0.094382 -0.120250 5.799072 0.280028 -0.269239 11 H 0.000836 -0.024195 0.036322 0.280028 0.557687 -0.121226 12 C 0.056006 -0.013862 -0.062287 -0.269239 -0.121226 6.292737 13 H 0.014750 -0.021914 0.005531 -0.009407 0.008168 0.379069 14 H -0.023800 0.009661 -0.031651 -0.028964 -0.018464 0.426242 15 H -0.000545 0.000748 -0.005830 -0.040266 -0.027647 0.445009 16 O 0.043976 -0.014693 -0.001621 0.003033 -0.026160 -0.002989 17 O -0.025048 -0.005481 -0.002852 0.001273 0.003322 0.001131 18 H 0.003076 -0.000295 0.000436 -0.000312 -0.001516 0.000164 19 O 0.094032 -0.004993 0.023437 -0.069391 -0.106055 0.045186 20 O 0.003553 -0.005604 -0.000990 -0.051704 0.008144 0.002062 13 14 15 16 17 18 1 H -0.000076 0.000452 0.000102 0.001037 0.003252 -0.001245 2 C 0.002169 0.000268 -0.000026 0.073723 0.047505 -0.014052 3 H 0.000673 -0.000143 -0.000075 0.009860 0.006349 -0.000035 4 H 0.000205 -0.000086 -0.000024 0.009981 -0.022501 -0.000979 5 C 0.001469 0.001225 -0.002695 -0.089350 -0.149453 0.003599 6 H -0.002844 0.002499 -0.000644 -0.058037 0.041836 0.023811 7 C 0.014750 -0.023800 -0.000545 0.043976 -0.025048 0.003076 8 H -0.021914 0.009661 0.000748 -0.014693 -0.005481 -0.000295 9 H 0.005531 -0.031651 -0.005830 -0.001621 -0.002852 0.000436 10 C -0.009407 -0.028964 -0.040266 0.003033 0.001273 -0.000312 11 H 0.008168 -0.018464 -0.027647 -0.026160 0.003322 -0.001516 12 C 0.379069 0.426242 0.445009 -0.002989 0.001131 0.000164 13 H 0.354032 -0.007706 -0.001340 -0.000265 0.000059 0.000036 14 H -0.007706 0.409663 -0.008657 0.000213 0.000208 -0.000060 15 H -0.001340 -0.008657 0.384207 -0.000561 -0.000038 0.000043 16 O -0.000265 0.000213 -0.000561 8.655721 -0.141246 0.021097 17 O 0.000059 0.000208 -0.000038 -0.141246 8.397681 0.202470 18 H 0.000036 -0.000060 0.000043 0.021097 0.202470 0.549364 19 O -0.005479 0.018793 0.017652 0.004642 -0.000253 -0.000342 20 O -0.000721 -0.000388 -0.002477 -0.008374 0.000732 0.005559 19 20 1 H -0.000769 0.000332 2 C 0.002856 0.005614 3 H 0.000057 0.000869 4 H 0.000474 -0.000178 5 C 0.007961 0.018596 6 H -0.027741 -0.038276 7 C 0.094032 0.003553 8 H -0.004993 -0.005604 9 H 0.023437 -0.000990 10 C -0.069391 -0.051704 11 H -0.106055 0.008144 12 C 0.045186 0.002062 13 H -0.005479 -0.000721 14 H 0.018793 -0.000388 15 H 0.017652 -0.002477 16 O 0.004642 -0.008374 17 O -0.000253 0.000732 18 H -0.000342 0.005559 19 O 8.512518 -0.249614 20 O -0.249614 8.673878 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000764 0.002202 0.001648 -0.000622 -0.001698 -0.002113 2 C 0.002202 0.027186 0.001300 0.000496 -0.024250 -0.009001 3 H 0.001648 0.001300 0.003932 -0.002043 -0.001843 -0.001340 4 H -0.000622 0.000496 -0.002043 0.000871 -0.001129 0.001567 5 C -0.001698 -0.024250 -0.001843 -0.001129 0.030695 0.012755 6 H -0.002113 -0.009001 -0.001340 0.001567 0.012755 0.003953 7 C 0.002383 0.016474 0.001156 -0.000227 -0.033330 -0.013863 8 H -0.000527 -0.005699 0.000071 0.000125 0.011444 -0.000486 9 H -0.001046 -0.003115 -0.002562 0.000126 0.006720 0.008630 10 C -0.001298 -0.004341 -0.000614 0.000900 0.013817 0.000869 11 H -0.000040 0.000391 0.000061 0.000132 -0.000103 -0.003432 12 C 0.000121 0.000418 0.000118 -0.000043 -0.005016 -0.002768 13 H 0.000031 0.000175 -0.000018 -0.000018 0.000471 0.000388 14 H -0.000031 -0.000069 0.000070 0.000004 -0.000506 -0.000523 15 H 0.000012 0.000109 -0.000029 0.000013 -0.001317 -0.000359 16 O -0.000155 0.000175 -0.000184 0.000072 -0.001143 0.002083 17 O 0.000016 -0.000055 -0.000008 0.000007 -0.000360 -0.000190 18 H 0.000044 0.000327 0.000039 -0.000019 -0.000236 -0.000722 19 O -0.000367 -0.000733 -0.000380 -0.000032 0.000237 0.013129 20 O 0.000633 0.002036 0.000182 -0.000047 -0.003645 -0.010982 7 8 9 10 11 12 1 H 0.002383 -0.000527 -0.001046 -0.001298 -0.000040 0.000121 2 C 0.016474 -0.005699 -0.003115 -0.004341 0.000391 0.000418 3 H 0.001156 0.000071 -0.002562 -0.000614 0.000061 0.000118 4 H -0.000227 0.000125 0.000126 0.000900 0.000132 -0.000043 5 C -0.033330 0.011444 0.006720 0.013817 -0.000103 -0.005016 6 H -0.013863 -0.000486 0.008630 0.000869 -0.003432 -0.002768 7 C 0.049394 0.001933 -0.040613 0.004663 0.008541 0.018342 8 H 0.001933 -0.003929 0.013400 -0.006758 -0.002561 -0.005149 9 H -0.040613 0.013400 0.010873 0.010418 0.001249 -0.006649 10 C 0.004663 -0.006758 0.010418 0.039142 0.004646 -0.044066 11 H 0.008541 -0.002561 0.001249 0.004646 0.005574 -0.006621 12 C 0.018342 -0.005149 -0.006649 -0.044066 -0.006621 0.035825 13 H -0.006235 0.001657 0.000172 0.010396 0.001597 -0.006298 14 H 0.005771 -0.002055 0.001215 -0.001445 -0.000463 -0.000463 15 H 0.003351 -0.000544 -0.001956 -0.029305 -0.002262 0.018631 16 O -0.001818 0.000230 0.000255 0.000768 0.001026 -0.000190 17 O 0.000241 0.000233 -0.000132 -0.000204 0.000094 0.000092 18 H 0.000586 -0.000011 -0.000110 -0.000255 0.000019 0.000115 19 O -0.022175 0.001481 0.012489 -0.039601 -0.004952 0.012954 20 O 0.010363 -0.000152 -0.006197 0.021944 -0.001747 -0.004371 13 14 15 16 17 18 1 H 0.000031 -0.000031 0.000012 -0.000155 0.000016 0.000044 2 C 0.000175 -0.000069 0.000109 0.000175 -0.000055 0.000327 3 H -0.000018 0.000070 -0.000029 -0.000184 -0.000008 0.000039 4 H -0.000018 0.000004 0.000013 0.000072 0.000007 -0.000019 5 C 0.000471 -0.000506 -0.001317 -0.001143 -0.000360 -0.000236 6 H 0.000388 -0.000523 -0.000359 0.002083 -0.000190 -0.000722 7 C -0.006235 0.005771 0.003351 -0.001818 0.000241 0.000586 8 H 0.001657 -0.002055 -0.000544 0.000230 0.000233 -0.000011 9 H 0.000172 0.001215 -0.001956 0.000255 -0.000132 -0.000110 10 C 0.010396 -0.001445 -0.029305 0.000768 -0.000204 -0.000255 11 H 0.001597 -0.000463 -0.002262 0.001026 0.000094 0.000019 12 C -0.006298 -0.000463 0.018631 -0.000190 0.000092 0.000115 13 H 0.001895 0.001133 -0.004240 -0.000023 -0.000018 -0.000016 14 H 0.001133 -0.003297 0.001129 0.000035 0.000016 0.000015 15 H -0.004240 0.001129 0.010642 -0.000062 0.000004 0.000016 16 O -0.000023 0.000035 -0.000062 -0.000445 -0.000156 0.000067 17 O -0.000018 0.000016 0.000004 -0.000156 0.000454 -0.000333 18 H -0.000016 0.000015 0.000016 0.000067 -0.000333 0.000466 19 O -0.001293 -0.000749 0.011353 -0.000033 -0.000114 -0.000171 20 O 0.000682 -0.000512 -0.002343 -0.000645 0.000172 0.000418 19 20 1 H -0.000367 0.000633 2 C -0.000733 0.002036 3 H -0.000380 0.000182 4 H -0.000032 -0.000047 5 C 0.000237 -0.003645 6 H 0.013129 -0.010982 7 C -0.022175 0.010363 8 H 0.001481 -0.000152 9 H 0.012489 -0.006197 10 C -0.039601 0.021944 11 H -0.004952 -0.001747 12 C 0.012954 -0.004371 13 H -0.001293 0.000682 14 H -0.000749 -0.000512 15 H 0.011353 -0.002343 16 O -0.000033 -0.000645 17 O -0.000114 0.000172 18 H -0.000171 0.000418 19 O 0.475009 -0.159667 20 O -0.159667 0.855632 Mulliken charges and spin densities: 1 2 1 H 0.236303 -0.000042 2 C -1.196225 0.004024 3 H 0.254959 -0.000445 4 H 0.302019 0.000133 5 C 0.669663 0.001566 6 H 0.339383 -0.002405 7 C -0.538733 0.004939 8 H 0.281187 0.002703 9 H 0.322648 0.003169 10 C 0.531799 -0.020325 11 H 0.427180 0.001148 12 C -1.153797 0.004983 13 H 0.283592 0.000438 14 H 0.250696 -0.000723 15 H 0.243063 0.002843 16 O -0.479988 -0.000143 17 O -0.358945 -0.000240 18 H 0.209181 0.000240 19 O -0.262972 0.296386 20 O -0.361014 0.701751 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.402944 0.003671 5 C 1.009046 -0.000840 7 C 0.065101 0.010811 10 C 0.958979 -0.019177 12 C -0.376446 0.007541 16 O -0.479988 -0.000143 17 O -0.149764 0.000000 19 O -0.262972 0.296386 20 O -0.361014 0.701751 Electronic spatial extent (au): = 1475.4204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1472 Y= -1.8959 Z= -0.3885 Tot= 2.2497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7320 YY= -52.5148 ZZ= -55.9658 XY= -4.3390 XZ= -5.9464 YZ= -3.0517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3278 YY= 2.8894 ZZ= -0.5616 XY= -4.3390 XZ= -5.9464 YZ= -3.0517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7881 YYY= 17.7887 ZZZ= -0.4101 XYY= -12.7193 XXY= -0.2752 XXZ= -0.3705 XZZ= 1.0833 YZZ= 1.9991 YYZ= -8.7136 XYZ= -1.3583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.2142 YYYY= -430.2431 ZZZZ= -242.2519 XXXY= -0.2481 XXXZ= -11.7761 YYYX= -33.9105 YYYZ= -11.6173 ZZZX= 9.9553 ZZZY= -1.2923 XXYY= -257.0598 XXZZ= -243.8310 YYZZ= -110.4312 XXYZ= -6.0751 YYXZ= 10.2372 ZZXY= -6.1897 N-N= 4.946213515013D+02 E-N=-2.156054783487D+03 KE= 4.946871494957D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08466 -0.03021 -0.02824 2 C(13) 0.00129 1.45413 0.51887 0.48505 3 H(1) -0.00002 -0.07314 -0.02610 -0.02440 4 H(1) 0.00000 -0.00016 -0.00006 -0.00005 5 C(13) 0.00001 0.00764 0.00273 0.00255 6 H(1) 0.00040 1.78854 0.63820 0.59659 7 C(13) 0.01087 12.22124 4.36084 4.07657 8 H(1) 0.00120 5.35280 1.91001 1.78550 9 H(1) 0.00001 0.06460 0.02305 0.02155 10 C(13) -0.00971 -10.91577 -3.89502 -3.64111 11 H(1) 0.00092 4.10596 1.46511 1.36960 12 C(13) 0.00348 3.90666 1.39399 1.30312 13 H(1) 0.00020 0.90868 0.32424 0.30310 14 H(1) -0.00011 -0.48736 -0.17390 -0.16257 15 H(1) -0.00010 -0.42939 -0.15322 -0.14323 16 O(17) -0.00035 0.21176 0.07556 0.07064 17 O(17) -0.00003 0.02104 0.00751 0.00702 18 H(1) 0.00000 0.00697 0.00249 0.00232 19 O(17) 0.04238 -25.68925 -9.16656 -8.56901 20 O(17) 0.03865 -23.42822 -8.35977 -7.81481 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000633 0.000439 -0.001072 2 Atom 0.002125 -0.000075 -0.002051 3 Atom 0.000609 0.000505 -0.001114 4 Atom 0.001691 -0.000431 -0.001261 5 Atom 0.003315 0.001627 -0.004942 6 Atom 0.010590 -0.001517 -0.009073 7 Atom 0.005793 0.007495 -0.013288 8 Atom -0.001944 0.002682 -0.000738 9 Atom -0.003940 0.007905 -0.003964 10 Atom -0.003409 0.003786 -0.000377 11 Atom -0.008556 -0.004095 0.012651 12 Atom -0.003265 0.005966 -0.002701 13 Atom -0.001986 0.001375 0.000611 14 Atom -0.001483 0.004963 -0.003480 15 Atom 0.001296 -0.001458 0.000162 16 Atom 0.002670 -0.001466 -0.001204 17 Atom 0.002866 -0.001812 -0.001053 18 Atom 0.003645 -0.002532 -0.001113 19 Atom 0.607509 -0.492816 -0.114693 20 Atom 1.177199 -0.884932 -0.292267 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002002 -0.000833 -0.000822 2 Atom 0.003185 -0.000931 -0.000581 3 Atom 0.001614 0.000182 0.000290 4 Atom 0.001313 -0.000194 -0.000063 5 Atom 0.007428 0.002753 0.002636 6 Atom 0.009798 -0.001847 -0.000337 7 Atom 0.018925 0.002493 0.003257 8 Atom 0.002284 0.000933 0.003507 9 Atom 0.004351 -0.000346 -0.002094 10 Atom 0.003172 0.000868 0.012252 11 Atom 0.001542 0.004683 0.011416 12 Atom -0.007725 -0.004562 0.008113 13 Atom -0.001221 -0.000941 0.003420 14 Atom -0.004866 -0.001177 0.001998 15 Atom -0.004157 -0.005679 0.004021 16 Atom 0.002082 0.003153 0.001495 17 Atom 0.000859 0.001963 0.000265 18 Atom -0.000587 0.003117 -0.000293 19 Atom 0.734166 -0.989713 -0.452501 20 Atom 1.315869 -1.787275 -0.875184 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0015 -0.787 -0.281 -0.263 -0.5875 0.7476 0.3098 1 H(1) Bbb -0.0014 -0.753 -0.269 -0.251 0.4171 -0.0483 0.9076 Bcc 0.0029 1.540 0.550 0.514 0.6935 0.6624 -0.2834 Baa -0.0024 -0.319 -0.114 -0.106 -0.5815 0.7008 -0.4133 2 C(13) Bbb -0.0022 -0.295 -0.105 -0.099 -0.1219 0.4273 0.8959 Bcc 0.0046 0.614 0.219 0.205 0.8044 0.5713 -0.1631 Baa -0.0012 -0.638 -0.228 -0.213 0.2948 -0.4258 0.8554 3 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 0.6361 -0.5805 -0.5082 Bcc 0.0022 1.177 0.420 0.393 0.7130 0.6940 0.0997 Baa -0.0013 -0.681 -0.243 -0.227 0.1031 -0.0864 0.9909 4 H(1) Bbb -0.0011 -0.562 -0.201 -0.188 -0.4211 0.8988 0.1222 Bcc 0.0023 1.243 0.444 0.415 0.9012 0.4298 -0.0563 Baa -0.0059 -0.789 -0.282 -0.263 -0.0752 -0.2634 0.9618 5 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 -0.6858 0.7138 0.1418 Bcc 0.0109 1.458 0.520 0.486 0.7239 0.6489 0.2343 Baa -0.0094 -4.990 -1.780 -1.664 0.1792 -0.1825 0.9667 6 H(1) Bbb -0.0068 -3.643 -1.300 -1.215 -0.4553 0.8557 0.2460 Bcc 0.0162 8.632 3.080 2.879 0.8721 0.4842 -0.0702 Baa -0.0138 -1.857 -0.663 -0.620 0.1329 -0.2637 0.9554 7 C(13) Bbb -0.0122 -1.633 -0.583 -0.545 0.7149 -0.6421 -0.2767 Bcc 0.0260 3.490 1.245 1.164 0.6865 0.7198 0.1032 Baa -0.0032 -1.729 -0.617 -0.577 0.5854 -0.5682 0.5783 8 H(1) Bbb -0.0024 -1.288 -0.460 -0.430 0.7510 0.1113 -0.6508 Bcc 0.0057 3.017 1.076 1.006 0.3054 0.8153 0.4919 Baa -0.0055 -2.910 -1.038 -0.971 0.9049 -0.3357 -0.2616 9 H(1) Bbb -0.0042 -2.241 -0.800 -0.747 0.2970 0.0581 0.9531 Bcc 0.0097 5.151 1.838 1.718 0.3048 0.9402 -0.1523 Baa -0.0110 -1.474 -0.526 -0.492 0.1880 -0.6506 0.7358 10 C(13) Bbb -0.0036 -0.488 -0.174 -0.163 0.9684 -0.0022 -0.2493 Bcc 0.0146 1.963 0.700 0.655 0.1638 0.7594 0.6296 Baa -0.0104 -5.555 -1.982 -1.853 0.5804 0.6768 -0.4529 11 H(1) Bbb -0.0089 -4.737 -1.690 -1.580 0.7958 -0.5893 0.1394 Bcc 0.0193 10.292 3.672 3.433 0.1725 0.4413 0.8806 Baa -0.0077 -1.028 -0.367 -0.343 0.7793 0.5813 -0.2340 12 C(13) Bbb -0.0075 -1.011 -0.361 -0.337 0.4489 -0.2573 0.8557 Bcc 0.0152 2.038 0.727 0.680 -0.4372 0.7719 0.4615 Baa -0.0025 -1.342 -0.479 -0.448 0.5085 0.6530 -0.5613 13 H(1) Bbb -0.0023 -1.210 -0.432 -0.404 0.8321 -0.2050 0.5154 Bcc 0.0048 2.552 0.911 0.851 -0.2215 0.7291 0.6476 Baa -0.0041 -2.208 -0.788 -0.737 0.8378 0.3573 0.4129 14 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 -0.2859 -0.3573 0.8892 Bcc 0.0080 4.291 1.531 1.431 -0.4652 0.8630 0.1972 Baa -0.0050 -2.686 -0.958 -0.896 0.5357 -0.2751 0.7984 15 H(1) Bbb -0.0045 -2.377 -0.848 -0.793 0.5373 0.8404 -0.0710 Bcc 0.0095 5.063 1.806 1.689 0.6514 -0.4670 -0.5980 Baa -0.0031 0.223 0.079 0.074 -0.3467 -0.3565 0.8676 16 O(17) Bbb -0.0023 0.167 0.059 0.056 -0.4696 0.8666 0.1685 Bcc 0.0054 -0.389 -0.139 -0.130 0.8119 0.3490 0.4679 Baa -0.0020 0.145 0.052 0.048 -0.3210 0.8456 0.4264 17 O(17) Bbb -0.0018 0.132 0.047 0.044 -0.2512 -0.5102 0.8226 Bcc 0.0038 -0.277 -0.099 -0.092 0.9132 0.1569 0.3762 Baa -0.0027 -1.417 -0.506 -0.473 -0.4406 0.0346 0.8970 18 H(1) Bbb -0.0026 -1.380 -0.493 -0.460 0.0907 0.9959 0.0061 Bcc 0.0052 2.797 0.998 0.933 0.8931 -0.0841 0.4419 Baa -0.8724 63.130 22.526 21.058 -0.5786 0.7570 -0.3037 19 O(17) Bbb -0.7741 56.016 19.988 18.685 0.2844 0.5362 0.7947 Bcc 1.6466 -119.145 -42.514 -39.743 0.7644 0.3735 -0.5255 Baa -1.5260 110.420 39.400 36.832 -0.3865 0.9178 0.0912 20 O(17) Bbb -1.4892 107.759 38.451 35.945 0.5074 0.1290 0.8520 Bcc 3.0152 -218.179 -77.852 -72.777 0.7702 0.3755 -0.5156 --------------------------------------------------------------------------------- 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 0.000596445 0.001549194 0.003812265 2 6 -0.000936507 0.000368227 0.000212386 3 1 -0.000949464 0.003188769 -0.001960530 4 1 -0.003584133 -0.001514294 0.000363716 5 6 0.000626467 0.001309260 0.005509023 6 1 0.000231195 -0.002513151 0.001742471 7 6 0.000209955 0.000442430 -0.000058766 8 1 -0.000428204 0.002738268 -0.002452871 9 1 0.000919945 0.002061135 0.002945786 10 6 -0.000708129 0.003008596 -0.005174119 11 1 -0.000613980 -0.002197697 -0.002026247 12 6 0.001054138 0.000188382 0.000168229 13 1 -0.000220446 0.002447286 -0.003241492 14 1 0.001778814 0.002246263 0.002560294 15 1 0.003309679 -0.002193266 -0.001064103 16 8 0.009667053 0.006973187 -0.009516969 17 8 -0.018284364 -0.000752333 0.003338031 18 1 0.005372705 -0.010685488 -0.001733820 19 8 0.010680525 0.012608324 0.005852367 20 8 -0.008721693 -0.019273093 0.000724349 ------------------------------------------------------------------- Cartesian Forces: Max 0.019273093 RMS 0.005312238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021099374 RMS 0.003911196 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 --- 0.00334 0.00354 0.00422 0.00469 0.00595 Eigenvalues --- 0.00648 0.01144 0.03297 0.03922 0.04153 Eigenvalues --- 0.04780 0.04953 0.05039 0.05593 0.05623 Eigenvalues --- 0.05703 0.05758 0.07579 0.07743 0.08742 Eigenvalues --- 0.12499 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16457 0.16605 Eigenvalues --- 0.19172 0.19500 0.21981 0.25000 0.25000 Eigenvalues --- 0.29183 0.29319 0.29799 0.30134 0.33843 Eigenvalues --- 0.33946 0.34001 0.34034 0.34079 0.34131 Eigenvalues --- 0.34176 0.34296 0.34382 0.34573 0.34695 Eigenvalues --- 0.37864 0.39389 0.52201 0.61049 RFO step: Lambda=-3.67339093D-03 EMin= 3.34494227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04013401 RMS(Int)= 0.00100718 Iteration 2 RMS(Cart)= 0.00103523 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07272 -0.00412 0.00000 -0.01199 -0.01199 2.06074 R2 2.07197 -0.00382 0.00000 -0.01108 -0.01108 2.06089 R3 2.06690 -0.00389 0.00000 -0.01118 -0.01118 2.05572 R4 2.88367 -0.00650 0.00000 -0.02156 -0.02156 2.86211 R5 2.07328 -0.00305 0.00000 -0.00888 -0.00888 2.06441 R6 2.89623 -0.00758 0.00000 -0.02564 -0.02564 2.87058 R7 2.72393 -0.00956 0.00000 -0.02405 -0.02405 2.69988 R8 2.07596 -0.00369 0.00000 -0.01078 -0.01078 2.06518 R9 2.07421 -0.00370 0.00000 -0.01079 -0.01079 2.06342 R10 2.89342 -0.00744 0.00000 -0.02507 -0.02507 2.86835 R11 2.06374 -0.00302 0.00000 -0.00864 -0.00864 2.05511 R12 2.87697 -0.00665 0.00000 -0.02180 -0.02180 2.85517 R13 2.79473 -0.00947 0.00000 -0.02701 -0.02701 2.76772 R14 2.07034 -0.00403 0.00000 -0.01168 -0.01168 2.05867 R15 2.07110 -0.00378 0.00000 -0.01096 -0.01096 2.06014 R16 2.06833 -0.00408 0.00000 -0.01177 -0.01177 2.05656 R17 2.74564 -0.01730 0.00000 -0.04524 -0.04524 2.70040 R18 1.84407 -0.01206 0.00000 -0.02295 -0.02295 1.82113 R19 2.50119 -0.02110 0.00000 -0.03435 -0.03435 2.46684 A1 1.89651 0.00054 0.00000 0.00250 0.00249 1.89899 A2 1.88966 0.00047 0.00000 0.00309 0.00309 1.89275 A3 1.92743 -0.00058 0.00000 -0.00383 -0.00384 1.92359 A4 1.89412 0.00055 0.00000 0.00397 0.00397 1.89809 A5 1.93325 -0.00063 0.00000 -0.00397 -0.00398 1.92927 A6 1.92189 -0.00030 0.00000 -0.00142 -0.00142 1.92047 A7 1.92335 0.00027 0.00000 0.00198 0.00197 1.92532 A8 1.96905 -0.00074 0.00000 -0.00489 -0.00490 1.96415 A9 1.94294 0.00035 0.00000 0.00216 0.00216 1.94510 A10 1.92137 0.00007 0.00000 -0.00152 -0.00152 1.91985 A11 1.88323 -0.00004 0.00000 0.00273 0.00272 1.88595 A12 1.81984 0.00011 0.00000 -0.00029 -0.00028 1.81956 A13 1.89717 0.00077 0.00000 0.00290 0.00289 1.90006 A14 1.89541 0.00072 0.00000 0.00221 0.00219 1.89760 A15 2.01233 -0.00257 0.00000 -0.01312 -0.01313 1.99920 A16 1.86503 -0.00023 0.00000 0.00472 0.00470 1.86974 A17 1.88549 0.00069 0.00000 0.00216 0.00216 1.88764 A18 1.90305 0.00076 0.00000 0.00239 0.00237 1.90543 A19 1.93890 0.00012 0.00000 -0.00204 -0.00204 1.93686 A20 1.97990 -0.00086 0.00000 -0.00548 -0.00548 1.97442 A21 1.89637 -0.00020 0.00000 -0.00189 -0.00188 1.89449 A22 1.95284 0.00032 0.00000 0.00259 0.00257 1.95541 A23 1.84188 -0.00004 0.00000 0.00314 0.00313 1.84501 A24 1.84526 0.00073 0.00000 0.00453 0.00452 1.84978 A25 1.91373 -0.00049 0.00000 -0.00318 -0.00319 1.91054 A26 1.93988 -0.00076 0.00000 -0.00497 -0.00498 1.93490 A27 1.93412 -0.00040 0.00000 -0.00191 -0.00191 1.93220 A28 1.88938 0.00051 0.00000 0.00212 0.00211 1.89149 A29 1.89117 0.00054 0.00000 0.00394 0.00394 1.89511 A30 1.89432 0.00066 0.00000 0.00438 0.00437 1.89869 A31 1.88685 -0.00266 0.00000 -0.01051 -0.01051 1.87635 A32 1.75272 -0.00088 0.00000 -0.00540 -0.00540 1.74733 A33 1.96963 -0.00417 0.00000 -0.01645 -0.01645 1.95318 D1 -1.00316 0.00012 0.00000 -0.00102 -0.00101 -1.00417 D2 1.15218 -0.00012 0.00000 -0.00504 -0.00504 1.14714 D3 -3.09201 -0.00023 0.00000 -0.00714 -0.00714 -3.09915 D4 -3.10504 0.00024 0.00000 0.00097 0.00097 -3.10407 D5 -0.94971 0.00000 0.00000 -0.00305 -0.00305 -0.95276 D6 1.08929 -0.00011 0.00000 -0.00515 -0.00515 1.08414 D7 1.08287 0.00015 0.00000 -0.00051 -0.00050 1.08236 D8 -3.04498 -0.00009 0.00000 -0.00453 -0.00453 -3.04951 D9 -1.00599 -0.00020 0.00000 -0.00663 -0.00663 -1.01262 D10 1.11826 0.00029 0.00000 -0.00283 -0.00283 1.11542 D11 -0.90474 -0.00025 0.00000 -0.01118 -0.01118 -0.91592 D12 -3.04563 0.00001 0.00000 -0.00680 -0.00681 -3.05243 D13 -3.00850 0.00016 0.00000 -0.00491 -0.00490 -3.01340 D14 1.25169 -0.00037 0.00000 -0.01326 -0.01326 1.23844 D15 -0.88920 -0.00011 0.00000 -0.00888 -0.00888 -0.89807 D16 -0.99243 0.00020 0.00000 -0.00259 -0.00259 -0.99503 D17 -3.01543 -0.00033 0.00000 -0.01094 -0.01094 -3.02637 D18 1.12687 -0.00008 0.00000 -0.00656 -0.00657 1.12030 D19 1.23318 0.00051 0.00000 0.01133 0.01133 1.24451 D20 -0.87933 -0.00002 0.00000 0.00579 0.00579 -0.87354 D21 -2.92199 -0.00013 0.00000 0.00644 0.00644 -2.91555 D22 -0.84486 -0.00013 0.00000 -0.01305 -0.01304 -0.85791 D23 -3.06260 0.00004 0.00000 -0.01041 -0.01041 -3.07302 D24 1.17387 -0.00022 0.00000 -0.01150 -0.01150 1.16237 D25 1.28074 -0.00035 0.00000 -0.01651 -0.01651 1.26423 D26 -0.93700 -0.00018 0.00000 -0.01387 -0.01387 -0.95087 D27 -2.98371 -0.00044 0.00000 -0.01496 -0.01496 -2.99867 D28 -2.98167 0.00016 0.00000 -0.00850 -0.00850 -2.99016 D29 1.08378 0.00032 0.00000 -0.00587 -0.00587 1.07791 D30 -0.96293 0.00007 0.00000 -0.00695 -0.00696 -0.96989 D31 1.09419 -0.00009 0.00000 -0.00254 -0.00254 1.09165 D32 -0.99411 0.00006 0.00000 0.00002 0.00001 -0.99409 D33 -3.10210 0.00001 0.00000 -0.00089 -0.00089 -3.10299 D34 -1.11622 0.00018 0.00000 0.00259 0.00260 -1.11363 D35 3.07866 0.00034 0.00000 0.00514 0.00515 3.08381 D36 0.97067 0.00028 0.00000 0.00424 0.00424 0.97491 D37 -3.11269 -0.00035 0.00000 -0.00498 -0.00499 -3.11768 D38 1.08220 -0.00019 0.00000 -0.00243 -0.00244 1.07976 D39 -1.02579 -0.00025 0.00000 -0.00333 -0.00334 -1.02914 D40 -1.64430 -0.00004 0.00000 0.01913 0.01913 -1.62517 D41 0.43630 -0.00002 0.00000 0.01749 0.01749 0.45379 D42 2.50804 0.00067 0.00000 0.02406 0.02407 2.53211 D43 1.81515 -0.00097 0.00000 -0.10135 -0.10135 1.71380 Item Value Threshold Converged? Maximum Force 0.021099 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.189404 0.001800 NO RMS Displacement 0.039860 0.001200 NO Predicted change in Energy=-1.879401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.811057 -1.636847 -1.884190 2 6 0 2.103133 -1.280267 -0.895896 3 1 0 2.243959 -2.139747 -0.239527 4 1 0 3.049102 -0.750836 -0.986675 5 6 0 1.041767 -0.354488 -0.338815 6 1 0 0.876634 0.485206 -1.017832 7 6 0 -0.270790 -1.069632 -0.068134 8 1 0 -0.110484 -1.819854 0.710183 9 1 0 -0.572125 -1.603192 -0.971899 10 6 0 -1.403456 -0.162022 0.375967 11 1 0 -1.083101 0.494623 1.181498 12 6 0 -2.665069 -0.915724 0.726768 13 1 0 -2.470589 -1.576009 1.571155 14 1 0 -3.001050 -1.522912 -0.114021 15 1 0 -3.461203 -0.226539 1.001643 16 8 0 1.423797 0.172850 0.932872 17 8 0 2.479791 1.109492 0.710185 18 1 0 1.980153 1.933486 0.720659 19 8 0 -1.757407 0.720444 -0.738062 20 8 0 -1.116572 1.856345 -0.682256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090496 0.000000 3 H 1.773479 1.090577 0.000000 4 H 1.767287 1.087840 1.770751 0.000000 5 C 2.150450 1.514564 2.154593 2.146208 0.000000 6 H 2.475243 2.153151 3.060345 2.499678 1.092437 7 C 2.820263 2.522909 2.738336 3.459340 1.519048 8 H 3.233664 2.787606 2.558844 3.742340 2.139013 9 H 2.552052 2.695749 2.958815 3.720217 2.136517 10 C 4.197204 3.894134 4.194504 4.693482 2.554814 11 H 4.724167 4.197366 4.475325 4.829828 2.747254 12 C 5.231905 5.049919 5.150778 5.967816 3.897575 13 H 5.502327 5.205069 5.081666 6.139250 4.180520 14 H 5.128631 5.169418 5.282646 6.161328 4.214275 15 H 6.173632 5.972674 6.144082 6.827326 4.699994 16 O 3.370580 2.432579 2.719428 2.679454 1.428712 17 O 3.836712 2.903845 3.393393 2.581524 2.304679 18 H 4.422794 3.599526 4.193182 3.356073 2.690330 19 O 4.427682 4.351037 4.943699 5.032793 3.024939 20 O 4.713603 4.500053 5.240031 4.923709 3.108724 6 7 8 9 10 6 H 0.000000 7 C 2.153144 0.000000 8 H 3.045281 1.092844 0.000000 9 H 2.542129 1.091916 1.757684 0.000000 10 C 2.749617 1.517865 2.128822 2.141221 0.000000 11 H 2.945794 2.160629 2.554392 3.049432 1.087515 12 C 4.189259 2.527474 2.709913 2.781815 1.510892 13 H 4.706949 2.789767 2.524050 3.173645 2.136962 14 H 4.459355 2.768011 3.020407 2.577222 2.155090 15 H 4.837530 3.469000 3.721682 3.759895 2.151733 16 O 2.049927 2.327531 2.524773 3.281186 2.900973 17 O 2.438419 3.594448 3.910318 4.416135 4.099763 18 H 2.517463 3.835057 4.296328 4.678351 3.994844 19 O 2.659282 2.421406 3.356021 2.618942 1.464612 20 O 2.442439 3.107062 4.057775 3.514074 2.296943 11 12 13 14 15 11 H 0.000000 12 C 2.167598 0.000000 13 H 2.522791 1.089399 0.000000 14 H 3.070398 1.090177 1.767491 0.000000 15 H 2.491544 1.088284 1.768256 1.771166 0.000000 16 O 2.539663 4.236307 4.316498 4.852923 4.901782 17 O 3.646148 5.529137 5.697319 6.135835 6.096338 18 H 3.415586 5.449415 5.731406 6.120111 5.861145 19 O 2.047045 2.376262 3.333888 2.639833 2.612713 20 O 2.308460 3.473839 4.323457 3.910694 3.559666 16 17 18 19 20 16 O 0.000000 17 O 1.428989 0.000000 18 H 1.858603 0.963698 0.000000 19 O 3.634823 4.494733 4.191503 0.000000 20 O 3.449097 3.928168 3.400563 1.305395 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 -1.810199 -1.660698 1.865083 2 6 0 -2.098114 -1.295710 0.878640 3 1 0 -2.231337 -2.149310 0.213075 4 1 0 -3.046921 -0.771324 0.969073 5 6 0 -1.037635 -0.359890 0.336855 6 1 0 -0.880149 0.473809 1.025015 7 6 0 0.279614 -1.066615 0.066852 8 1 0 0.127134 -1.809851 -0.719695 9 1 0 0.578059 -1.607704 0.967093 10 6 0 1.410816 -0.149762 -0.361720 11 1 0 1.092238 0.513357 -1.162639 12 6 0 2.677756 -0.894478 -0.712512 13 1 0 2.491089 -1.547284 -1.564445 14 1 0 3.011536 -1.508421 0.124238 15 1 0 3.472419 -0.199165 -0.975974 16 8 0 -1.414614 0.178237 -0.931816 17 8 0 -2.476005 1.108036 -0.706137 18 1 0 -1.979958 1.934264 -0.705624 19 8 0 1.754406 0.723259 0.762944 20 8 0 1.108896 1.856850 0.714523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2894333 1.0168462 0.8727030 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 500.9713244509 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 = 500.9596345359 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002581 0.003444 -0.003269 Ang= -0.62 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) = -497.866677305 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 0.000136325 -0.000106741 0.000015642 2 6 0.000559821 0.000131477 -0.000650976 3 1 -0.000005259 -0.000001355 -0.000018143 4 1 0.000145424 -0.000281791 -0.000187968 5 6 -0.000559912 -0.001411181 0.003665378 6 1 0.000148521 -0.000108208 -0.000430421 7 6 0.000048789 -0.000675827 -0.000812449 8 1 0.000195733 -0.000002856 -0.000136466 9 1 -0.000301671 -0.000200851 0.000193059 10 6 -0.002370335 0.000263092 -0.002627919 11 1 -0.000084824 -0.000217210 0.000175500 12 6 -0.000248829 -0.000249099 0.000794230 13 1 -0.000228724 -0.000039591 -0.000074698 14 1 -0.000062464 -0.000091740 0.000033028 15 1 -0.000252578 -0.000226919 0.000093329 16 8 0.004855624 0.001801552 -0.003999575 17 8 -0.004889868 -0.001195679 0.002685585 18 1 0.001837688 0.001053862 -0.000279004 19 8 0.003620960 0.003704292 0.003417646 20 8 -0.002544422 -0.002145227 -0.001855779 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889868 RMS 0.001657439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005393567 RMS 0.001070766 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=-1.88D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5729D-01 Trust test= 9.70D-01 RLast= 1.52D-01 DXMaxT set to 4.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00354 0.00422 0.00469 0.00608 Eigenvalues --- 0.00650 0.01140 0.03372 0.03943 0.04173 Eigenvalues --- 0.04815 0.04978 0.05069 0.05629 0.05662 Eigenvalues --- 0.05728 0.05791 0.07544 0.07697 0.08609 Eigenvalues --- 0.12405 0.15779 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.16403 0.16572 Eigenvalues --- 0.19091 0.19480 0.22115 0.24196 0.25048 Eigenvalues --- 0.29240 0.29563 0.29986 0.31343 0.33861 Eigenvalues --- 0.33961 0.34006 0.34054 0.34103 0.34152 Eigenvalues --- 0.34241 0.34341 0.34455 0.34584 0.36004 Eigenvalues --- 0.37305 0.39922 0.52386 0.58296 RFO step: Lambda=-4.96747854D-04 EMin= 3.33837295D-03 Quartic linear search produced a step of -0.02403. Iteration 1 RMS(Cart)= 0.02029216 RMS(Int)= 0.00014306 Iteration 2 RMS(Cart)= 0.00023419 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 -0.00002 0.00029 -0.00195 -0.00166 2.05908 R2 2.06089 -0.00001 0.00027 -0.00179 -0.00153 2.05937 R3 2.05572 0.00001 0.00027 -0.00176 -0.00149 2.05423 R4 2.86211 0.00105 0.00052 0.00001 0.00053 2.86264 R5 2.06441 0.00016 0.00021 -0.00095 -0.00073 2.06367 R6 2.87058 0.00173 0.00062 0.00169 0.00231 2.87289 R7 2.69988 -0.00032 0.00058 -0.00462 -0.00404 2.69584 R8 2.06518 -0.00007 0.00026 -0.00190 -0.00165 2.06353 R9 2.06342 0.00002 0.00026 -0.00165 -0.00139 2.06203 R10 2.86835 0.00220 0.00060 0.00333 0.00393 2.87228 R11 2.05511 -0.00003 0.00021 -0.00145 -0.00124 2.05387 R12 2.85517 0.00116 0.00052 0.00029 0.00081 2.85599 R13 2.76772 -0.00051 0.00065 -0.00572 -0.00507 2.76264 R14 2.05867 -0.00007 0.00028 -0.00207 -0.00179 2.05688 R15 2.06014 0.00005 0.00026 -0.00161 -0.00135 2.05879 R16 2.05656 0.00006 0.00028 -0.00169 -0.00141 2.05515 R17 2.70040 -0.00272 0.00109 -0.01419 -0.01311 2.68729 R18 1.82113 -0.00005 0.00055 -0.00374 -0.00319 1.81793 R19 2.46684 -0.00320 0.00083 -0.01055 -0.00972 2.45711 A1 1.89899 -0.00010 -0.00006 -0.00087 -0.00093 1.89806 A2 1.89275 -0.00029 -0.00007 -0.00083 -0.00091 1.89184 A3 1.92359 0.00016 0.00009 0.00020 0.00029 1.92388 A4 1.89809 -0.00017 -0.00010 -0.00016 -0.00025 1.89784 A5 1.92927 -0.00012 0.00010 -0.00159 -0.00150 1.92777 A6 1.92047 0.00051 0.00003 0.00322 0.00326 1.92373 A7 1.92532 -0.00010 -0.00005 -0.00555 -0.00560 1.91972 A8 1.96415 -0.00008 0.00012 0.00066 0.00074 1.96489 A9 1.94510 -0.00019 -0.00005 0.00270 0.00262 1.94771 A10 1.91985 -0.00026 0.00004 -0.00480 -0.00477 1.91508 A11 1.88595 -0.00017 -0.00007 -0.00154 -0.00159 1.88436 A12 1.81956 0.00083 0.00001 0.00913 0.00912 1.82868 A13 1.90006 -0.00069 -0.00007 -0.00421 -0.00427 1.89579 A14 1.89760 -0.00020 -0.00005 0.00256 0.00250 1.90009 A15 1.99920 0.00167 0.00032 0.00632 0.00663 2.00583 A16 1.86974 0.00017 -0.00011 -0.00213 -0.00224 1.86749 A17 1.88764 -0.00040 -0.00005 -0.00223 -0.00227 1.88537 A18 1.90543 -0.00062 -0.00006 -0.00089 -0.00097 1.90446 A19 1.93686 -0.00004 0.00005 -0.00367 -0.00365 1.93322 A20 1.97442 -0.00054 0.00013 -0.00262 -0.00252 1.97190 A21 1.89449 0.00085 0.00005 0.00839 0.00844 1.90293 A22 1.95541 0.00002 -0.00006 -0.00441 -0.00449 1.95092 A23 1.84501 -0.00029 -0.00008 -0.00090 -0.00096 1.84405 A24 1.84978 0.00007 -0.00011 0.00430 0.00419 1.85396 A25 1.91054 0.00023 0.00008 0.00077 0.00085 1.91139 A26 1.93490 -0.00001 0.00012 -0.00101 -0.00089 1.93402 A27 1.93220 0.00045 0.00005 0.00270 0.00275 1.93495 A28 1.89149 -0.00018 -0.00005 -0.00133 -0.00138 1.89012 A29 1.89511 -0.00030 -0.00009 -0.00084 -0.00094 1.89417 A30 1.89869 -0.00021 -0.00011 -0.00039 -0.00049 1.89820 A31 1.87635 0.00539 0.00025 0.01933 0.01958 1.89593 A32 1.74733 0.00389 0.00013 0.02277 0.02290 1.77022 A33 1.95318 0.00512 0.00040 0.01733 0.01772 1.97091 D1 -1.00417 -0.00005 0.00002 -0.00307 -0.00305 -1.00722 D2 1.14714 -0.00052 0.00012 -0.01292 -0.01280 1.13434 D3 -3.09915 0.00036 0.00017 0.00081 0.00098 -3.09817 D4 -3.10407 0.00005 -0.00002 -0.00108 -0.00111 -3.10517 D5 -0.95276 -0.00042 0.00007 -0.01094 -0.01086 -0.96362 D6 1.08414 0.00046 0.00012 0.00280 0.00292 1.08706 D7 1.08236 0.00001 0.00001 -0.00195 -0.00194 1.08043 D8 -3.04951 -0.00046 0.00011 -0.01180 -0.01169 -3.06120 D9 -1.01262 0.00042 0.00016 0.00193 0.00209 -1.01053 D10 1.11542 0.00001 0.00007 -0.01542 -0.01534 1.10008 D11 -0.91592 0.00030 0.00027 -0.01198 -0.01170 -0.92762 D12 -3.05243 0.00011 0.00016 -0.01714 -0.01698 -3.06941 D13 -3.01340 -0.00037 0.00012 -0.02567 -0.02554 -3.03895 D14 1.23844 -0.00009 0.00032 -0.02223 -0.02190 1.21653 D15 -0.89807 -0.00028 0.00021 -0.02739 -0.02718 -0.92525 D16 -0.99503 -0.00025 0.00006 -0.02485 -0.02479 -1.01982 D17 -3.02637 0.00004 0.00026 -0.02141 -0.02115 -3.04753 D18 1.12030 -0.00016 0.00016 -0.02657 -0.02643 1.09387 D19 1.24451 0.00002 -0.00027 0.01705 0.01676 1.26127 D20 -0.87354 0.00038 -0.00014 0.02327 0.02313 -0.85041 D21 -2.91555 0.00035 -0.00015 0.02494 0.02479 -2.89076 D22 -0.85791 -0.00005 0.00031 -0.01086 -0.01054 -0.86845 D23 -3.07302 0.00039 0.00025 0.00020 0.00045 -3.07257 D24 1.16237 0.00007 0.00028 -0.00906 -0.00879 1.15358 D25 1.26423 -0.00013 0.00040 -0.01370 -0.01330 1.25093 D26 -0.95087 0.00032 0.00033 -0.00264 -0.00231 -0.95319 D27 -2.99867 0.00000 0.00036 -0.01190 -0.01155 -3.01022 D28 -2.99016 -0.00048 0.00020 -0.01793 -0.01772 -3.00789 D29 1.07791 -0.00004 0.00014 -0.00687 -0.00673 1.07118 D30 -0.96989 -0.00036 0.00017 -0.01613 -0.01597 -0.98586 D31 1.09165 -0.00047 0.00006 -0.00827 -0.00820 1.08345 D32 -0.99409 -0.00039 0.00000 -0.00650 -0.00649 -1.00058 D33 -3.10299 -0.00042 0.00002 -0.00714 -0.00711 -3.11010 D34 -1.11363 0.00002 -0.00006 0.00251 0.00244 -1.11118 D35 3.08381 0.00010 -0.00012 0.00429 0.00416 3.08797 D36 0.97491 0.00007 -0.00010 0.00364 0.00353 0.97845 D37 -3.11768 0.00032 0.00012 0.00331 0.00343 -3.11425 D38 1.07976 0.00040 0.00006 0.00508 0.00514 1.08490 D39 -1.02914 0.00037 0.00008 0.00443 0.00452 -1.02462 D40 -1.62517 -0.00015 -0.00046 0.00165 0.00121 -1.62396 D41 0.45379 0.00008 -0.00042 0.00114 0.00072 0.45451 D42 2.53211 -0.00001 -0.00058 -0.00228 -0.00287 2.52924 D43 1.71380 0.00012 0.00244 -0.00201 0.00043 1.71423 Item Value Threshold Converged? Maximum Force 0.005394 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.056865 0.001800 NO RMS Displacement 0.020278 0.001200 NO Predicted change in Energy=-2.511896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.814901 -1.666939 -1.869919 2 6 0 2.108049 -1.295847 -0.888279 3 1 0 2.246820 -2.145229 -0.219781 4 1 0 3.055211 -0.771892 -0.988446 5 6 0 1.047681 -0.361177 -0.343514 6 1 0 0.888419 0.467360 -1.036864 7 6 0 -0.271727 -1.067611 -0.076427 8 1 0 -0.112742 -1.822832 0.696082 9 1 0 -0.578535 -1.595811 -0.980609 10 6 0 -1.403369 -0.160577 0.378438 11 1 0 -1.080484 0.477559 1.196845 12 6 0 -2.665009 -0.918283 0.722303 13 1 0 -2.468666 -1.593320 1.553270 14 1 0 -3.004315 -1.510679 -0.126736 15 1 0 -3.460122 -0.235324 1.012314 16 8 0 1.428559 0.187091 0.917219 17 8 0 2.464158 1.138210 0.704746 18 1 0 1.969147 1.963080 0.708985 19 8 0 -1.755906 0.745765 -0.713119 20 8 0 -1.124525 1.880832 -0.652885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089616 0.000000 3 H 1.771517 1.089769 0.000000 4 H 1.765353 1.087050 1.769293 0.000000 5 C 2.150244 1.514845 2.153157 2.148208 0.000000 6 H 2.471352 2.149063 3.055896 2.496613 1.092050 7 C 2.815994 2.524782 2.743153 3.462332 1.520270 8 H 3.213172 2.778457 2.551524 3.738721 2.136300 9 H 2.554303 2.704854 2.977138 3.725991 2.138875 10 C 4.204937 3.901726 4.197689 4.703298 2.563026 11 H 4.731507 4.202314 4.467302 4.841548 2.757765 12 C 5.229693 5.051594 5.149658 5.972353 3.902614 13 H 5.483848 5.195764 5.067950 6.135819 4.180988 14 H 5.127177 5.173235 5.290154 6.164917 4.217466 15 H 6.179211 5.978418 6.142880 6.836702 4.708969 16 O 3.369693 2.433235 2.720668 2.682761 1.426575 17 O 3.862550 2.930729 3.418034 2.620063 2.313746 18 H 4.455511 3.631962 4.221126 3.397186 2.712753 19 O 4.462061 4.373672 4.962161 5.052319 3.036779 20 O 4.765299 4.538307 5.269033 4.961827 3.137004 6 7 8 9 10 6 H 0.000000 7 C 2.150469 0.000000 8 H 3.041448 1.091973 0.000000 9 H 2.532152 1.091179 1.754934 0.000000 10 C 2.765805 1.519943 2.128311 2.141788 0.000000 11 H 2.977606 2.159365 2.545405 3.048298 1.086859 12 C 4.200182 2.527463 2.707944 2.777108 1.511323 13 H 4.714363 2.785466 2.517504 3.161193 2.137250 14 H 4.460308 2.768732 3.022526 2.573083 2.154298 15 H 4.858261 3.470435 3.718217 3.758485 2.153512 16 O 2.046642 2.335076 2.542499 3.287692 2.903615 17 O 2.442580 3.600131 3.925336 4.424169 4.092810 18 H 2.540303 3.850127 4.320597 4.691600 3.999131 19 O 2.678577 2.428271 3.359096 2.634527 1.461928 20 O 2.489435 3.122961 4.069465 3.534481 2.304069 11 12 13 14 15 11 H 0.000000 12 C 2.164321 0.000000 13 H 2.518458 1.088453 0.000000 14 H 3.066934 1.089463 1.765268 0.000000 15 H 2.490970 1.087540 1.766287 1.769668 0.000000 16 O 2.541231 4.244661 4.331603 4.860313 4.907818 17 O 3.639108 5.526104 5.702105 6.132876 6.089194 18 H 3.427102 5.456907 5.749346 6.123786 5.865317 19 O 2.043548 2.378227 3.334046 2.644600 2.616105 20 O 2.322200 3.478402 4.329384 3.913156 3.564550 16 17 18 19 20 16 O 0.000000 17 O 1.422054 0.000000 18 H 1.868083 0.962010 0.000000 19 O 3.620902 4.469148 4.168963 0.000000 20 O 3.442706 3.908105 3.381163 1.300249 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 -1.826628 -1.716598 1.824217 2 6 0 -2.110851 -1.323903 0.848373 3 1 0 -2.241635 -2.158200 0.159575 4 1 0 -3.059850 -0.803776 0.951066 5 6 0 -1.046854 -0.375579 0.335201 6 1 0 -0.895785 0.437349 1.048572 7 6 0 0.276315 -1.073809 0.065161 8 1 0 0.126167 -1.811653 -0.725691 9 1 0 0.575223 -1.621804 0.960162 10 6 0 1.410756 -0.155033 -0.358065 11 1 0 1.094745 0.500911 -1.164996 12 6 0 2.676995 -0.902878 -0.706580 13 1 0 2.489921 -1.559296 -1.554429 14 1 0 3.009048 -1.513759 0.132166 15 1 0 3.473707 -0.212347 -0.973340 16 8 0 -1.416393 0.200410 -0.916516 17 8 0 -2.455659 1.144925 -0.692785 18 1 0 -1.962062 1.970429 -0.673595 19 8 0 1.751078 0.726991 0.757035 20 8 0 1.118346 1.862170 0.716236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2699464 1.0215631 0.8677919 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 500.6342219022 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 = 500.6225186395 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004783 0.000813 0.001677 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866898220 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 -0.000060977 -0.000273581 -0.000515396 2 6 -0.000002198 -0.000158472 -0.000037382 3 1 0.000218551 -0.000491057 0.000307520 4 1 0.000520580 0.000293359 -0.000029154 5 6 -0.000199963 0.001092539 0.000403783 6 1 -0.000101335 0.000529617 -0.000654430 7 6 0.000307987 0.000131248 0.000170042 8 1 -0.000175333 -0.000436696 0.000485621 9 1 0.000079061 -0.000208689 -0.000468804 10 6 0.000051033 0.000920481 -0.000261336 11 1 0.000330408 0.000232815 0.000642442 12 6 -0.000086157 -0.000009752 -0.000243447 13 1 0.000110222 -0.000293477 0.000385917 14 1 -0.000328207 -0.000347689 -0.000388377 15 1 -0.000443109 0.000278360 0.000130796 16 8 0.000642995 0.000453859 0.000220051 17 8 0.000399494 -0.002389167 -0.000085015 18 1 -0.001287019 0.001255743 -0.000107921 19 8 -0.000524161 -0.000886914 -0.000123631 20 8 0.000548128 0.000307475 0.000168722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389167 RMS 0.000545621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738835 RMS 0.000397453 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-04 DEPred=-2.51D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 7.6907D-01 2.9269D-01 Trust test= 8.79D-01 RLast= 9.76D-02 DXMaxT set to 4.57D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00350 0.00422 0.00469 0.00598 Eigenvalues --- 0.00647 0.01125 0.03354 0.03986 0.04185 Eigenvalues --- 0.04805 0.04938 0.05072 0.05617 0.05671 Eigenvalues --- 0.05710 0.05785 0.07512 0.07668 0.08674 Eigenvalues --- 0.12483 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16419 0.16468 0.16788 Eigenvalues --- 0.19313 0.19630 0.22169 0.25008 0.25572 Eigenvalues --- 0.29249 0.29464 0.29946 0.30455 0.33864 Eigenvalues --- 0.33960 0.34027 0.34058 0.34108 0.34161 Eigenvalues --- 0.34256 0.34348 0.34515 0.35243 0.36066 Eigenvalues --- 0.37757 0.40038 0.53718 0.59017 RFO step: Lambda=-6.50218569D-05 EMin= 3.30077735D-03 Quartic linear search produced a step of -0.10388. Iteration 1 RMS(Cart)= 0.01717149 RMS(Int)= 0.00021659 Iteration 2 RMS(Cart)= 0.00021585 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00057 0.00017 0.00116 0.00133 2.06041 R2 2.05937 0.00060 0.00016 0.00125 0.00141 2.06077 R3 2.05423 0.00060 0.00016 0.00124 0.00140 2.05562 R4 2.86264 0.00096 -0.00006 0.00307 0.00302 2.86566 R5 2.06367 0.00083 0.00008 0.00204 0.00212 2.06579 R6 2.87289 0.00035 -0.00024 0.00170 0.00146 2.87435 R7 2.69584 -0.00030 0.00042 -0.00153 -0.00111 2.69472 R8 2.06353 0.00062 0.00017 0.00129 0.00146 2.06499 R9 2.06203 0.00047 0.00014 0.00094 0.00109 2.06311 R10 2.87228 0.00047 -0.00041 0.00243 0.00202 2.87430 R11 2.05387 0.00072 0.00013 0.00159 0.00172 2.05559 R12 2.85599 0.00079 -0.00008 0.00259 0.00251 2.85849 R13 2.76264 -0.00040 0.00053 -0.00210 -0.00157 2.76107 R14 2.05688 0.00050 0.00019 0.00092 0.00111 2.05799 R15 2.05879 0.00059 0.00014 0.00128 0.00142 2.06020 R16 2.05515 0.00053 0.00015 0.00110 0.00125 2.05640 R17 2.68729 -0.00138 0.00136 -0.00611 -0.00475 2.68254 R18 1.81793 0.00174 0.00033 0.00231 0.00264 1.82057 R19 2.45711 0.00054 0.00101 -0.00135 -0.00033 2.45678 A1 1.89806 -0.00013 0.00010 -0.00056 -0.00046 1.89760 A2 1.89184 -0.00004 0.00009 -0.00052 -0.00043 1.89141 A3 1.92388 0.00016 -0.00003 0.00113 0.00110 1.92498 A4 1.89784 -0.00009 0.00003 -0.00089 -0.00086 1.89698 A5 1.92777 0.00019 0.00016 0.00074 0.00089 1.92866 A6 1.92373 -0.00010 -0.00034 0.00004 -0.00030 1.92342 A7 1.91972 -0.00008 0.00058 -0.00163 -0.00105 1.91867 A8 1.96489 0.00022 -0.00008 0.00075 0.00068 1.96557 A9 1.94771 -0.00012 -0.00027 -0.00038 -0.00065 1.94706 A10 1.91508 -0.00005 0.00050 -0.00112 -0.00063 1.91446 A11 1.88436 0.00016 0.00017 0.00135 0.00151 1.88587 A12 1.82868 -0.00013 -0.00095 0.00118 0.00024 1.82892 A13 1.89579 0.00044 0.00044 0.00271 0.00315 1.89894 A14 1.90009 -0.00017 -0.00026 -0.00203 -0.00228 1.89781 A15 2.00583 -0.00040 -0.00069 -0.00021 -0.00090 2.00493 A16 1.86749 -0.00006 0.00023 -0.00022 0.00002 1.86751 A17 1.88537 -0.00009 0.00024 -0.00071 -0.00048 1.88489 A18 1.90446 0.00031 0.00010 0.00048 0.00058 1.90504 A19 1.93322 -0.00015 0.00038 -0.00195 -0.00157 1.93164 A20 1.97190 0.00028 0.00026 0.00024 0.00050 1.97240 A21 1.90293 -0.00030 -0.00088 -0.00039 -0.00126 1.90166 A22 1.95092 0.00001 0.00047 0.00024 0.00071 1.95163 A23 1.84405 0.00019 0.00010 0.00153 0.00163 1.84568 A24 1.85396 -0.00003 -0.00044 0.00052 0.00009 1.85405 A25 1.91139 -0.00009 -0.00009 -0.00034 -0.00043 1.91096 A26 1.93402 0.00022 0.00009 0.00117 0.00126 1.93528 A27 1.93495 0.00007 -0.00029 0.00099 0.00071 1.93566 A28 1.89012 -0.00005 0.00014 -0.00054 -0.00040 1.88972 A29 1.89417 -0.00002 0.00010 -0.00055 -0.00045 1.89371 A30 1.89820 -0.00014 0.00005 -0.00081 -0.00076 1.89744 A31 1.89593 -0.00110 -0.00203 0.00071 -0.00132 1.89461 A32 1.77022 -0.00079 -0.00238 0.00098 -0.00140 1.76883 A33 1.97091 -0.00074 -0.00184 0.00155 -0.00029 1.97062 D1 -1.00722 0.00003 0.00032 -0.00240 -0.00208 -1.00929 D2 1.13434 0.00006 0.00133 -0.00450 -0.00317 1.13117 D3 -3.09817 -0.00005 -0.00010 -0.00276 -0.00286 -3.10103 D4 -3.10517 -0.00003 0.00012 -0.00291 -0.00279 -3.10797 D5 -0.96362 -0.00001 0.00113 -0.00501 -0.00388 -0.96750 D6 1.08706 -0.00011 -0.00030 -0.00327 -0.00357 1.08349 D7 1.08043 0.00002 0.00020 -0.00230 -0.00210 1.07833 D8 -3.06120 0.00005 0.00121 -0.00441 -0.00319 -3.06440 D9 -1.01053 -0.00006 -0.00022 -0.00266 -0.00288 -1.01341 D10 1.10008 0.00001 0.00159 -0.00417 -0.00258 1.09751 D11 -0.92762 -0.00007 0.00122 -0.00428 -0.00307 -0.93069 D12 -3.06941 -0.00006 0.00176 -0.00321 -0.00144 -3.07085 D13 -3.03895 0.00002 0.00265 -0.00656 -0.00390 -3.04285 D14 1.21653 -0.00005 0.00228 -0.00667 -0.00440 1.21214 D15 -0.92525 -0.00005 0.00282 -0.00559 -0.00277 -0.92802 D16 -1.01982 0.00012 0.00258 -0.00490 -0.00232 -1.02214 D17 -3.04753 0.00004 0.00220 -0.00501 -0.00281 -3.05034 D18 1.09387 0.00005 0.00275 -0.00393 -0.00119 1.09268 D19 1.26127 -0.00001 -0.00174 0.00846 0.00672 1.26799 D20 -0.85041 0.00006 -0.00240 0.00983 0.00743 -0.84298 D21 -2.89076 0.00011 -0.00258 0.00991 0.00733 -2.88343 D22 -0.86845 -0.00017 0.00110 -0.01833 -0.01724 -0.88569 D23 -3.07257 -0.00027 -0.00005 -0.01727 -0.01732 -3.08989 D24 1.15358 -0.00021 0.00091 -0.01781 -0.01690 1.13668 D25 1.25093 0.00005 0.00138 -0.01551 -0.01413 1.23680 D26 -0.95319 -0.00005 0.00024 -0.01445 -0.01421 -0.96740 D27 -3.01022 0.00001 0.00120 -0.01499 -0.01379 -3.02401 D28 -3.00789 0.00009 0.00184 -0.01590 -0.01406 -3.02195 D29 1.07118 -0.00001 0.00070 -0.01484 -0.01414 1.05704 D30 -0.98586 0.00006 0.00166 -0.01538 -0.01372 -0.99958 D31 1.08345 0.00010 0.00085 -0.00081 0.00004 1.08349 D32 -1.00058 0.00008 0.00067 -0.00066 0.00001 -1.00057 D33 -3.11010 0.00006 0.00074 -0.00109 -0.00035 -3.11046 D34 -1.11118 0.00008 -0.00025 0.00143 0.00118 -1.11001 D35 3.08797 0.00006 -0.00043 0.00158 0.00115 3.08912 D36 0.97845 0.00005 -0.00037 0.00115 0.00079 0.97923 D37 -3.11425 -0.00013 -0.00036 -0.00081 -0.00117 -3.11542 D38 1.08490 -0.00015 -0.00053 -0.00066 -0.00119 1.08371 D39 -1.02462 -0.00016 -0.00047 -0.00109 -0.00156 -1.02618 D40 -1.62396 0.00027 -0.00013 0.02033 0.02021 -1.60376 D41 0.45451 0.00004 -0.00007 0.01868 0.01860 0.47312 D42 2.52924 0.00013 0.00030 0.01996 0.02026 2.54950 D43 1.71423 -0.00033 -0.00004 -0.04797 -0.04801 1.66622 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.092012 0.001800 NO RMS Displacement 0.017152 0.001200 NO Predicted change in Energy=-3.559902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.814886 -1.671999 -1.866690 2 6 0 2.109958 -1.295201 -0.887020 3 1 0 2.255794 -2.142060 -0.215616 4 1 0 3.055335 -0.767667 -0.993123 5 6 0 1.047441 -0.361185 -0.340884 6 1 0 0.884508 0.465645 -1.037178 7 6 0 -0.270765 -1.069794 -0.069275 8 1 0 -0.111281 -1.826526 0.702743 9 1 0 -0.578454 -1.597090 -0.974379 10 6 0 -1.402358 -0.162470 0.388697 11 1 0 -1.080676 0.464143 1.217625 12 6 0 -2.671313 -0.918459 0.714802 13 1 0 -2.483781 -1.604507 1.539529 14 1 0 -3.008762 -1.499862 -0.143487 15 1 0 -3.465925 -0.235175 1.007878 16 8 0 1.430593 0.189684 0.917359 17 8 0 2.455353 1.147200 0.697990 18 1 0 1.946358 1.964301 0.660295 19 8 0 -1.741793 0.756887 -0.694984 20 8 0 -1.087573 1.878513 -0.630658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090320 0.000000 3 H 1.772400 1.090514 0.000000 4 H 1.766253 1.087789 1.769954 0.000000 5 C 2.152972 1.516441 2.155765 2.149949 0.000000 6 H 2.474513 2.150548 3.058678 2.497096 1.093170 7 C 2.818384 2.527323 2.748576 3.465215 1.521041 8 H 3.214962 2.782724 2.558513 3.744943 2.139864 9 H 2.555368 2.706719 2.984237 3.727293 2.138296 10 C 4.209051 3.904728 4.203100 4.706030 2.563843 11 H 4.739238 4.207727 4.469732 4.848850 2.763874 12 C 5.230478 5.056513 5.161323 5.977812 3.905656 13 H 5.485018 5.204446 5.082624 6.147880 4.189431 14 H 5.125099 5.176488 5.304071 6.166949 4.217621 15 H 6.181793 5.983708 6.153959 6.842103 4.712272 16 O 3.371123 2.433557 2.720591 2.684445 1.425987 17 O 3.864669 2.932043 3.419610 2.624225 2.310131 18 H 4.430081 3.611828 4.210127 3.380425 2.686689 19 O 4.463445 4.368516 4.961288 5.042379 3.025772 20 O 4.749544 4.512470 5.245509 4.929232 3.107812 6 7 8 9 10 6 H 0.000000 7 C 2.151526 0.000000 8 H 3.045155 1.092744 0.000000 9 H 2.529640 1.091753 1.756026 0.000000 10 C 2.767202 1.521013 2.129457 2.143579 0.000000 11 H 2.991001 2.159868 2.540077 3.050539 1.087770 12 C 4.198694 2.529883 2.716338 2.773793 1.512649 13 H 4.719144 2.787761 2.525522 3.154372 2.138541 14 H 4.451904 2.772560 3.036151 2.570259 2.156935 15 H 4.857949 3.473599 3.725472 3.757877 2.155685 16 O 2.048067 2.335456 2.547261 3.287477 2.903293 17 O 2.437803 3.596593 3.928191 4.419495 4.085687 18 H 2.500982 3.828008 4.313473 4.661582 3.976283 19 O 2.664465 2.427385 3.359499 2.640573 1.461095 20 O 2.459787 3.110440 4.056897 3.529470 2.302995 11 12 13 14 15 11 H 0.000000 12 C 2.166689 0.000000 13 H 2.520246 1.089039 0.000000 14 H 3.070416 1.090212 1.766098 0.000000 15 H 2.494484 1.088200 1.767011 1.770332 0.000000 16 O 2.544005 4.253780 4.350695 4.867015 4.915749 17 O 3.638694 5.527199 5.716217 6.129566 6.088393 18 H 3.424037 5.443910 5.756351 6.099157 5.852463 19 O 2.044712 2.378715 3.334633 2.646181 2.618503 20 O 2.327368 3.484472 4.334805 3.916851 3.578972 16 17 18 19 20 16 O 0.000000 17 O 1.419540 0.000000 18 H 1.865841 0.963406 0.000000 19 O 3.603526 4.439455 4.110607 0.000000 20 O 3.404359 3.853888 3.298281 1.300072 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 -1.823831 -1.740280 1.807651 2 6 0 -2.107049 -1.338293 0.834515 3 1 0 -2.237969 -2.167126 0.138012 4 1 0 -3.057085 -0.819335 0.941283 5 6 0 -1.042527 -0.383466 0.329846 6 1 0 -0.894748 0.424757 1.050926 7 6 0 0.283795 -1.076716 0.058112 8 1 0 0.140125 -1.812759 -0.736678 9 1 0 0.581629 -1.627011 0.952760 10 6 0 1.416275 -0.150606 -0.358164 11 1 0 1.102739 0.496784 -1.174146 12 6 0 2.694429 -0.889996 -0.686389 13 1 0 2.523042 -1.554090 -1.532327 14 1 0 3.023029 -1.492914 0.160413 15 1 0 3.488970 -0.194326 -0.948931 16 8 0 -1.410866 0.199704 -0.918224 17 8 0 -2.444555 1.144892 -0.687575 18 1 0 -1.941193 1.963555 -0.619991 19 8 0 1.734376 0.740432 0.755236 20 8 0 1.074265 1.859624 0.712251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2759326 1.0285937 0.8704599 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 501.1661919002 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 = 501.1544628731 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001317 0.002124 -0.002782 Ang= -0.43 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) = -497.866932210 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 -0.000013391 -0.000061760 -0.000106536 2 6 -0.000093119 -0.000118747 -0.000030221 3 1 0.000024479 -0.000059658 0.000067618 4 1 0.000067736 0.000130432 0.000045416 5 6 -0.000149365 0.000022304 0.000198231 6 1 0.000076222 -0.000085763 -0.000114665 7 6 0.000160532 -0.000105273 -0.000093551 8 1 -0.000039410 -0.000005426 0.000116056 9 1 0.000005222 -0.000068932 -0.000120369 10 6 0.000254769 0.000402493 0.000003366 11 1 0.000033406 -0.000037666 0.000188114 12 6 0.000090082 0.000060926 -0.000250298 13 1 0.000067747 -0.000052449 0.000092383 14 1 -0.000025294 -0.000021028 -0.000070528 15 1 -0.000046286 0.000092587 0.000028666 16 8 -0.000063405 -0.000254519 0.000052700 17 8 0.000413253 -0.000260167 -0.000085038 18 1 -0.000298046 0.000561586 0.000063985 19 8 -0.000934203 -0.000789155 -0.000152832 20 8 0.000469070 0.000650216 0.000167505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934203 RMS 0.000242482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804801 RMS 0.000151517 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-05 DEPred=-3.56D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 7.6907D-01 2.3169D-01 Trust test= 9.55D-01 RLast= 7.72D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00300 0.00357 0.00421 0.00469 0.00625 Eigenvalues --- 0.00715 0.01114 0.03425 0.03958 0.04169 Eigenvalues --- 0.04805 0.04938 0.05060 0.05607 0.05656 Eigenvalues --- 0.05706 0.05783 0.07496 0.07796 0.08662 Eigenvalues --- 0.12266 0.15827 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16423 0.16560 0.17070 Eigenvalues --- 0.19346 0.19623 0.22256 0.24900 0.26596 Eigenvalues --- 0.28891 0.29663 0.29855 0.31602 0.33859 Eigenvalues --- 0.33911 0.34012 0.34060 0.34109 0.34163 Eigenvalues --- 0.34259 0.34355 0.34508 0.34660 0.35668 Eigenvalues --- 0.38345 0.40032 0.51596 0.59510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.46992597D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93469 0.06531 Iteration 1 RMS(Cart)= 0.00767988 RMS(Int)= 0.00002917 Iteration 2 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06041 0.00012 -0.00009 0.00062 0.00053 2.06094 R2 2.06077 0.00009 -0.00009 0.00056 0.00047 2.06124 R3 2.05562 0.00012 -0.00009 0.00063 0.00054 2.05616 R4 2.86566 0.00006 -0.00020 0.00090 0.00070 2.86636 R5 2.06579 0.00000 -0.00014 0.00053 0.00039 2.06618 R6 2.87435 -0.00010 -0.00010 -0.00008 -0.00017 2.87418 R7 2.69472 0.00006 0.00007 -0.00032 -0.00025 2.69448 R8 2.06499 0.00008 -0.00010 0.00055 0.00046 2.06545 R9 2.06311 0.00013 -0.00007 0.00059 0.00052 2.06363 R10 2.87430 0.00025 -0.00013 0.00117 0.00104 2.87534 R11 2.05559 0.00013 -0.00011 0.00077 0.00066 2.05625 R12 2.85849 -0.00015 -0.00016 0.00009 -0.00007 2.85842 R13 2.76107 0.00001 0.00010 -0.00058 -0.00048 2.76059 R14 2.05799 0.00012 -0.00007 0.00054 0.00047 2.05846 R15 2.06020 0.00007 -0.00009 0.00052 0.00043 2.06063 R16 2.05640 0.00010 -0.00008 0.00054 0.00045 2.05685 R17 2.68254 0.00029 0.00031 -0.00090 -0.00059 2.68195 R18 1.82057 0.00063 -0.00017 0.00169 0.00152 1.82209 R19 2.45678 0.00080 0.00002 0.00090 0.00092 2.45770 A1 1.89760 -0.00001 0.00003 0.00007 0.00010 1.89770 A2 1.89141 0.00005 0.00003 0.00018 0.00020 1.89162 A3 1.92498 0.00007 -0.00007 0.00082 0.00075 1.92573 A4 1.89698 0.00004 0.00006 -0.00025 -0.00019 1.89679 A5 1.92866 0.00001 -0.00006 0.00028 0.00022 1.92889 A6 1.92342 -0.00015 0.00002 -0.00110 -0.00108 1.92234 A7 1.91867 -0.00004 0.00007 -0.00085 -0.00078 1.91789 A8 1.96557 0.00003 -0.00004 0.00022 0.00017 1.96574 A9 1.94706 -0.00003 0.00004 -0.00028 -0.00024 1.94683 A10 1.91446 -0.00001 0.00004 -0.00032 -0.00027 1.91418 A11 1.88587 0.00005 -0.00010 0.00108 0.00098 1.88684 A12 1.82892 0.00001 -0.00002 0.00025 0.00023 1.82916 A13 1.89894 0.00002 -0.00021 0.00053 0.00032 1.89926 A14 1.89781 -0.00005 0.00015 -0.00035 -0.00020 1.89761 A15 2.00493 0.00008 0.00006 -0.00006 0.00000 2.00493 A16 1.86751 0.00003 0.00000 0.00026 0.00026 1.86777 A17 1.88489 -0.00013 0.00003 -0.00157 -0.00154 1.88335 A18 1.90504 0.00006 -0.00004 0.00121 0.00117 1.90622 A19 1.93164 -0.00005 0.00010 -0.00047 -0.00037 1.93127 A20 1.97240 -0.00016 -0.00003 -0.00114 -0.00117 1.97123 A21 1.90166 0.00041 0.00008 0.00198 0.00206 1.90372 A22 1.95163 0.00010 -0.00005 -0.00014 -0.00019 1.95145 A23 1.84568 0.00004 -0.00011 0.00195 0.00185 1.84753 A24 1.85405 -0.00032 -0.00001 -0.00193 -0.00194 1.85211 A25 1.91096 -0.00007 0.00003 -0.00053 -0.00050 1.91047 A26 1.93528 0.00001 -0.00008 0.00042 0.00034 1.93562 A27 1.93566 -0.00004 -0.00005 -0.00011 -0.00015 1.93550 A28 1.88972 0.00004 0.00003 0.00020 0.00022 1.88994 A29 1.89371 0.00004 0.00003 0.00005 0.00008 1.89379 A30 1.89744 0.00002 0.00005 -0.00003 0.00002 1.89746 A31 1.89461 0.00013 0.00009 0.00004 0.00013 1.89474 A32 1.76883 0.00005 0.00009 -0.00013 -0.00003 1.76879 A33 1.97062 -0.00037 0.00002 -0.00153 -0.00151 1.96911 D1 -1.00929 0.00002 0.00014 -0.00026 -0.00012 -1.00942 D2 1.13117 0.00000 0.00021 -0.00113 -0.00093 1.13024 D3 -3.10103 0.00001 0.00019 -0.00086 -0.00067 -3.10170 D4 -3.10797 -0.00002 0.00018 -0.00106 -0.00088 -3.10885 D5 -0.96750 -0.00004 0.00025 -0.00194 -0.00168 -0.96919 D6 1.08349 -0.00003 0.00023 -0.00167 -0.00143 1.08206 D7 1.07833 0.00002 0.00014 -0.00022 -0.00008 1.07824 D8 -3.06440 0.00000 0.00021 -0.00109 -0.00089 -3.06528 D9 -1.01341 0.00002 0.00019 -0.00082 -0.00063 -1.01404 D10 1.09751 0.00002 0.00017 -0.00599 -0.00582 1.09168 D11 -0.93069 0.00001 0.00020 -0.00640 -0.00620 -0.93689 D12 -3.07085 -0.00008 0.00009 -0.00767 -0.00758 -3.07843 D13 -3.04285 -0.00002 0.00025 -0.00717 -0.00691 -3.04976 D14 1.21214 -0.00003 0.00029 -0.00758 -0.00729 1.20485 D15 -0.92802 -0.00011 0.00018 -0.00885 -0.00867 -0.93669 D16 -1.02214 0.00004 0.00015 -0.00594 -0.00578 -1.02793 D17 -3.05034 0.00002 0.00018 -0.00635 -0.00616 -3.05650 D18 1.09268 -0.00006 0.00008 -0.00762 -0.00754 1.08515 D19 1.26799 0.00009 -0.00044 0.01120 0.01076 1.27875 D20 -0.84298 0.00014 -0.00049 0.01172 0.01124 -0.83175 D21 -2.88343 0.00012 -0.00048 0.01146 0.01098 -2.87244 D22 -0.88569 -0.00008 0.00113 -0.00498 -0.00386 -0.88954 D23 -3.08989 -0.00005 0.00113 -0.00353 -0.00240 -3.09228 D24 1.13668 0.00018 0.00110 -0.00173 -0.00062 1.13606 D25 1.23680 -0.00010 0.00092 -0.00551 -0.00459 1.23221 D26 -0.96740 -0.00007 0.00093 -0.00406 -0.00313 -0.97053 D27 -3.02401 0.00016 0.00090 -0.00226 -0.00136 -3.02537 D28 -3.02195 -0.00010 0.00092 -0.00541 -0.00449 -3.02645 D29 1.05704 -0.00007 0.00092 -0.00396 -0.00304 1.05400 D30 -0.99958 0.00015 0.00090 -0.00216 -0.00126 -1.00084 D31 1.08349 -0.00010 0.00000 -0.00153 -0.00153 1.08196 D32 -1.00057 -0.00011 0.00000 -0.00170 -0.00170 -1.00227 D33 -3.11046 -0.00011 0.00002 -0.00187 -0.00185 -3.11231 D34 -1.11001 0.00001 -0.00008 0.00013 0.00005 -1.10996 D35 3.08912 0.00000 -0.00008 -0.00004 -0.00012 3.08900 D36 0.97923 0.00000 -0.00005 -0.00022 -0.00027 0.97897 D37 -3.11542 0.00010 0.00008 -0.00101 -0.00094 -3.11636 D38 1.08371 0.00009 0.00008 -0.00118 -0.00110 1.08260 D39 -1.02618 0.00008 0.00010 -0.00136 -0.00125 -1.02743 D40 -1.60376 -0.00012 -0.00132 0.00392 0.00260 -1.60116 D41 0.47312 0.00006 -0.00122 0.00545 0.00424 0.47736 D42 2.54950 0.00004 -0.00132 0.00531 0.00399 2.55349 D43 1.66622 0.00017 0.00314 0.01054 0.01367 1.67989 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.031049 0.001800 NO RMS Displacement 0.007669 0.001200 NO Predicted change in Energy=-7.490244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.818115 -1.682245 -1.863761 2 6 0 2.111578 -1.300545 -0.885192 3 1 0 2.257322 -2.144274 -0.209437 4 1 0 3.056898 -0.772512 -0.992244 5 6 0 1.048350 -0.363701 -0.344274 6 1 0 0.886931 0.459898 -1.045057 7 6 0 -0.270660 -1.070370 -0.072031 8 1 0 -0.111894 -1.828505 0.699100 9 1 0 -0.580322 -1.595859 -0.977842 10 6 0 -1.399975 -0.161695 0.390697 11 1 0 -1.076171 0.459337 1.223446 12 6 0 -2.669992 -0.917184 0.713637 13 1 0 -2.482302 -1.608590 1.534172 14 1 0 -3.009991 -1.492813 -0.147823 15 1 0 -3.462925 -0.233908 1.012123 16 8 0 1.430104 0.191871 0.912178 17 8 0 2.445360 1.158148 0.689103 18 1 0 1.929928 1.972667 0.664794 19 8 0 -1.741138 0.762863 -0.687660 20 8 0 -1.081668 1.881796 -0.620305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090602 0.000000 3 H 1.772896 1.090763 0.000000 4 H 1.766844 1.088075 1.770265 0.000000 5 C 2.154052 1.516814 2.156440 2.149711 0.000000 6 H 2.475107 2.150460 3.059075 2.496073 1.093375 7 C 2.819161 2.527700 2.750062 3.465278 1.520949 8 H 3.211633 2.780746 2.557017 3.743930 2.140198 9 H 2.558284 2.709635 2.990556 3.729273 2.138269 10 C 4.213164 3.905877 4.203165 4.706308 2.564231 11 H 4.742796 4.207765 4.465884 4.848608 2.765633 12 C 5.231769 5.056346 5.161031 5.977309 3.905328 13 H 5.481328 5.201148 5.078500 6.145286 4.188533 14 H 5.127469 5.177948 5.307803 6.167578 4.217063 15 H 6.185286 5.984363 6.153285 6.842197 4.712564 16 O 3.371750 2.433567 2.720272 2.683900 1.425856 17 O 3.870191 2.938534 3.427641 2.632177 2.309876 18 H 4.445725 3.626206 4.221453 3.398800 2.693327 19 O 4.475494 4.374939 4.966671 5.046909 3.027921 20 O 4.759970 4.516003 5.246609 4.930661 3.107318 6 7 8 9 10 6 H 0.000000 7 C 2.151399 0.000000 8 H 3.045739 1.092987 0.000000 9 H 2.526556 1.092027 1.756612 0.000000 10 C 2.770868 1.521564 2.128971 2.145123 0.000000 11 H 2.999980 2.160350 2.537517 3.052109 1.088119 12 C 4.200127 2.529335 2.715618 2.772800 1.512613 13 H 4.720466 2.785845 2.522804 3.150858 2.138334 14 H 4.450181 2.772749 3.037916 2.569599 2.157320 15 H 4.861543 3.473559 3.724262 3.758227 2.155724 16 O 2.048815 2.335491 2.550505 3.287851 2.899362 17 O 2.433837 3.594772 3.931888 4.417919 4.076473 18 H 2.509960 3.826953 4.314988 4.661972 3.964705 19 O 2.669507 2.429412 3.360465 2.644856 1.460840 20 O 2.465277 3.110244 4.055567 3.531750 2.302021 11 12 13 14 15 11 H 0.000000 12 C 2.166791 0.000000 13 H 2.519936 1.089288 0.000000 14 H 3.070982 1.090440 1.766626 0.000000 15 H 2.494361 1.088440 1.767458 1.770725 0.000000 16 O 2.539654 4.252083 4.351489 4.865820 4.912535 17 O 3.629744 5.520366 5.714091 6.122817 6.078650 18 H 3.411582 5.432577 5.748825 6.088735 5.837163 19 O 2.046127 2.376754 3.333114 2.643763 2.616747 20 O 2.328699 3.483743 4.334322 3.915310 3.579303 16 17 18 19 20 16 O 0.000000 17 O 1.419225 0.000000 18 H 1.866081 0.964211 0.000000 19 O 3.597539 4.424759 4.095056 0.000000 20 O 3.393133 3.831207 3.275584 1.300557 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 -1.832407 -1.758241 1.792919 2 6 0 -2.111421 -1.347297 0.821997 3 1 0 -2.241003 -2.169976 0.117604 4 1 0 -3.061353 -0.827698 0.929486 5 6 0 -1.044460 -0.388463 0.329093 6 1 0 -0.899516 0.413386 1.058133 7 6 0 0.282894 -1.079496 0.057271 8 1 0 0.141425 -1.813678 -0.739964 9 1 0 0.580139 -1.631774 0.951227 10 6 0 1.414767 -0.150954 -0.357253 11 1 0 1.101614 0.494438 -1.175426 12 6 0 2.694267 -0.889428 -0.682115 13 1 0 2.524339 -1.555500 -1.527113 14 1 0 3.022873 -1.490265 0.166456 15 1 0 3.488296 -0.193060 -0.945347 16 8 0 -1.408028 0.204598 -0.915561 17 8 0 -2.432298 1.158197 -0.679509 18 1 0 -1.921914 1.974137 -0.620753 19 8 0 1.732482 0.740779 0.755366 20 8 0 1.067996 1.857933 0.712057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2728956 1.0325236 0.8708387 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 501.2675398331 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 = 501.2558018952 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001799 0.000709 0.000366 Ang= -0.23 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) = -497.866939802 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 0.000021026 0.000028416 0.000062219 2 6 -0.000008337 -0.000033954 0.000022362 3 1 -0.000021836 0.000073958 -0.000030837 4 1 -0.000039066 0.000016872 0.000016132 5 6 -0.000205097 0.000011534 -0.000037808 6 1 0.000080922 -0.000100687 0.000137206 7 6 0.000011866 -0.000066898 -0.000040936 8 1 -0.000040229 0.000062291 -0.000017251 9 1 -0.000012811 0.000027647 0.000058014 10 6 0.000062301 -0.000057478 -0.000077167 11 1 -0.000048766 -0.000062822 -0.000134554 12 6 -0.000036693 -0.000088224 0.000023867 13 1 -0.000040762 0.000014421 -0.000028301 14 1 0.000050420 0.000065449 0.000052006 15 1 0.000051448 -0.000023825 -0.000008601 16 8 -0.000178885 -0.000318177 0.000019579 17 8 0.000275965 0.000526750 -0.000063105 18 1 0.000068793 -0.000190366 -0.000024777 19 8 -0.000244179 -0.000323401 0.000113387 20 8 0.000253919 0.000438494 -0.000041434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526750 RMS 0.000137988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000503518 RMS 0.000091183 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= -7.59D-06 DEPred=-7.49D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 7.6907D-01 1.0222D-01 Trust test= 1.01D+00 RLast= 3.41D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00257 0.00357 0.00421 0.00467 0.00583 Eigenvalues --- 0.00708 0.01145 0.03428 0.03956 0.04190 Eigenvalues --- 0.04809 0.04923 0.05304 0.05616 0.05638 Eigenvalues --- 0.05708 0.05786 0.07441 0.07799 0.08651 Eigenvalues --- 0.12197 0.15454 0.15995 0.16000 0.16000 Eigenvalues --- 0.16043 0.16061 0.16154 0.16545 0.17717 Eigenvalues --- 0.19344 0.19685 0.22283 0.25960 0.26233 Eigenvalues --- 0.29378 0.29732 0.30249 0.31565 0.33841 Eigenvalues --- 0.33929 0.33995 0.34059 0.34109 0.34150 Eigenvalues --- 0.34259 0.34350 0.34513 0.34941 0.36956 Eigenvalues --- 0.40213 0.41387 0.53778 0.59322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.35249883D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99504 0.04436 -0.03940 Iteration 1 RMS(Cart)= 0.00469278 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06094 -0.00007 0.00005 -0.00006 -0.00001 2.06093 R2 2.06124 -0.00008 0.00005 -0.00010 -0.00005 2.06119 R3 2.05616 -0.00003 0.00005 0.00007 0.00012 2.05629 R4 2.86636 -0.00011 0.00012 -0.00016 -0.00005 2.86631 R5 2.06618 -0.00018 0.00008 -0.00040 -0.00031 2.06587 R6 2.87418 -0.00001 0.00006 -0.00007 -0.00001 2.87416 R7 2.69448 -0.00001 -0.00004 -0.00008 -0.00012 2.69435 R8 2.06545 -0.00006 0.00006 -0.00005 0.00000 2.06545 R9 2.06363 -0.00006 0.00004 -0.00002 0.00002 2.06365 R10 2.87534 -0.00009 0.00007 0.00002 0.00009 2.87543 R11 2.05625 -0.00015 0.00006 -0.00025 -0.00019 2.05606 R12 2.85842 0.00001 0.00010 0.00001 0.00011 2.85853 R13 2.76059 0.00002 -0.00006 -0.00008 -0.00014 2.76045 R14 2.05846 -0.00004 0.00004 0.00002 0.00006 2.05852 R15 2.06063 -0.00009 0.00005 -0.00014 -0.00009 2.06054 R16 2.05685 -0.00006 0.00005 -0.00003 0.00001 2.05687 R17 2.68195 0.00049 -0.00018 0.00108 0.00090 2.68284 R18 1.82209 -0.00020 0.00010 0.00004 0.00014 1.82224 R19 2.45770 0.00050 -0.00002 0.00103 0.00101 2.45871 A1 1.89770 0.00002 -0.00002 0.00021 0.00019 1.89789 A2 1.89162 0.00002 -0.00002 0.00015 0.00013 1.89175 A3 1.92573 0.00002 0.00004 0.00034 0.00038 1.92611 A4 1.89679 0.00003 -0.00003 0.00004 0.00001 1.89680 A5 1.92889 -0.00002 0.00003 -0.00009 -0.00005 1.92883 A6 1.92234 -0.00005 -0.00001 -0.00064 -0.00064 1.92170 A7 1.91789 0.00003 -0.00004 -0.00047 -0.00051 1.91738 A8 1.96574 -0.00001 0.00003 0.00029 0.00031 1.96605 A9 1.94683 -0.00013 -0.00002 -0.00072 -0.00075 1.94608 A10 1.91418 -0.00002 -0.00002 0.00005 0.00003 1.91421 A11 1.88684 -0.00003 0.00005 -0.00042 -0.00036 1.88648 A12 1.82916 0.00016 0.00001 0.00131 0.00132 1.83048 A13 1.89926 0.00003 0.00012 0.00028 0.00040 1.89966 A14 1.89761 0.00002 -0.00009 0.00018 0.00009 1.89770 A15 2.00493 0.00000 -0.00004 0.00000 -0.00004 2.00490 A16 1.86777 0.00000 0.00000 0.00017 0.00017 1.86794 A17 1.88335 -0.00003 -0.00001 -0.00079 -0.00080 1.88255 A18 1.90622 -0.00001 0.00002 0.00018 0.00019 1.90641 A19 1.93127 -0.00001 -0.00006 -0.00041 -0.00047 1.93080 A20 1.97123 -0.00005 0.00003 -0.00039 -0.00037 1.97087 A21 1.90372 0.00008 -0.00006 0.00132 0.00126 1.90498 A22 1.95145 0.00003 0.00003 -0.00008 -0.00005 1.95140 A23 1.84753 -0.00005 0.00005 -0.00006 0.00000 1.84752 A24 1.85211 0.00000 0.00001 -0.00029 -0.00027 1.85184 A25 1.91047 0.00006 -0.00001 0.00032 0.00031 1.91077 A26 1.93562 -0.00005 0.00005 -0.00027 -0.00022 1.93540 A27 1.93550 -0.00002 0.00003 -0.00019 -0.00016 1.93534 A28 1.88994 0.00000 -0.00002 0.00011 0.00010 1.89004 A29 1.89379 -0.00002 -0.00002 -0.00002 -0.00003 1.89376 A30 1.89746 0.00003 -0.00003 0.00005 0.00002 1.89748 A31 1.89474 -0.00003 -0.00005 0.00002 -0.00003 1.89471 A32 1.76879 -0.00007 -0.00005 -0.00032 -0.00037 1.76842 A33 1.96911 0.00014 0.00000 0.00022 0.00022 1.96933 D1 -1.00942 -0.00003 -0.00008 -0.00061 -0.00069 -1.01010 D2 1.13024 -0.00004 -0.00012 -0.00068 -0.00080 1.12944 D3 -3.10170 0.00008 -0.00011 0.00069 0.00058 -3.10112 D4 -3.10885 -0.00004 -0.00011 -0.00103 -0.00113 -3.10998 D5 -0.96919 -0.00005 -0.00014 -0.00110 -0.00124 -0.97043 D6 1.08206 0.00007 -0.00013 0.00027 0.00014 1.08219 D7 1.07824 -0.00003 -0.00008 -0.00061 -0.00070 1.07755 D8 -3.06528 -0.00004 -0.00012 -0.00069 -0.00081 -3.06609 D9 -1.01404 0.00008 -0.00011 0.00068 0.00057 -1.01347 D10 1.09168 -0.00001 -0.00007 -0.00152 -0.00159 1.09009 D11 -0.93689 -0.00003 -0.00009 -0.00197 -0.00206 -0.93895 D12 -3.07843 -0.00003 -0.00002 -0.00234 -0.00236 -3.08079 D13 -3.04976 0.00001 -0.00012 -0.00189 -0.00201 -3.05177 D14 1.20485 -0.00002 -0.00014 -0.00234 -0.00248 1.20237 D15 -0.93669 -0.00001 -0.00007 -0.00271 -0.00277 -0.93947 D16 -1.02793 0.00005 -0.00006 -0.00166 -0.00172 -1.02965 D17 -3.05650 0.00002 -0.00008 -0.00211 -0.00219 -3.05869 D18 1.08515 0.00002 -0.00001 -0.00248 -0.00248 1.08266 D19 1.27875 -0.00001 0.00021 0.00428 0.00449 1.28324 D20 -0.83175 0.00006 0.00024 0.00558 0.00581 -0.82593 D21 -2.87244 0.00002 0.00023 0.00505 0.00528 -2.86716 D22 -0.88954 0.00000 -0.00066 -0.00270 -0.00336 -0.89290 D23 -3.09228 0.00000 -0.00067 -0.00196 -0.00264 -3.09492 D24 1.13606 -0.00002 -0.00066 -0.00223 -0.00290 1.13316 D25 1.23221 0.00000 -0.00053 -0.00293 -0.00347 1.22874 D26 -0.97053 0.00001 -0.00054 -0.00220 -0.00274 -0.97327 D27 -3.02537 -0.00001 -0.00054 -0.00246 -0.00300 -3.02837 D28 -3.02645 -0.00001 -0.00053 -0.00308 -0.00361 -3.03005 D29 1.05400 0.00000 -0.00054 -0.00234 -0.00288 1.05112 D30 -1.00084 -0.00003 -0.00053 -0.00261 -0.00314 -1.00399 D31 1.08196 -0.00004 0.00001 -0.00162 -0.00161 1.08035 D32 -1.00227 -0.00005 0.00001 -0.00179 -0.00178 -1.00405 D33 -3.11231 -0.00003 0.00000 -0.00155 -0.00156 -3.11386 D34 -1.10996 -0.00001 0.00005 -0.00069 -0.00065 -1.11060 D35 3.08900 -0.00001 0.00005 -0.00087 -0.00082 3.08818 D36 0.97897 0.00000 0.00003 -0.00062 -0.00059 0.97837 D37 -3.11636 0.00003 -0.00004 -0.00042 -0.00046 -3.11681 D38 1.08260 0.00003 -0.00004 -0.00059 -0.00063 1.08197 D39 -1.02743 0.00004 -0.00006 -0.00035 -0.00040 -1.02784 D40 -1.60116 0.00002 0.00078 0.00468 0.00546 -1.59570 D41 0.47736 0.00002 0.00071 0.00484 0.00556 0.48291 D42 2.55349 0.00003 0.00078 0.00459 0.00536 2.55885 D43 1.67989 -0.00006 -0.00196 -0.00650 -0.00846 1.67144 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.020150 0.001800 NO RMS Displacement 0.004690 0.001200 NO Predicted change in Energy=-1.873929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.819108 -1.685157 -1.861859 2 6 0 2.112048 -1.301832 -0.883774 3 1 0 2.258412 -2.144333 -0.206668 4 1 0 3.056900 -0.772924 -0.991285 5 6 0 1.048437 -0.364740 -0.344112 6 1 0 0.887590 0.457907 -1.045885 7 6 0 -0.270797 -1.070971 -0.071859 8 1 0 -0.112560 -1.829699 0.698798 9 1 0 -0.581285 -1.595483 -0.977962 10 6 0 -1.399288 -0.162129 0.392705 11 1 0 -1.075167 0.455028 1.228078 12 6 0 -2.670465 -0.917338 0.711982 13 1 0 -2.484188 -1.612904 1.529362 14 1 0 -3.011031 -1.488267 -0.152317 15 1 0 -3.462394 -0.234186 1.013424 16 8 0 1.431172 0.192667 0.911153 17 8 0 2.442070 1.163499 0.685062 18 1 0 1.921859 1.974837 0.654131 19 8 0 -1.739187 0.767239 -0.681808 20 8 0 -1.073688 1.883165 -0.613542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090597 0.000000 3 H 1.772989 1.090736 0.000000 4 H 1.766975 1.088139 1.770302 0.000000 5 C 2.154295 1.516787 2.156359 2.149272 0.000000 6 H 2.475129 2.149944 3.058610 2.494762 1.093209 7 C 2.819402 2.527935 2.750851 3.465220 1.520942 8 H 3.210794 2.780658 2.557415 3.744146 2.140486 9 H 2.559531 2.710931 2.993328 3.730037 2.138338 10 C 4.214350 3.906124 4.203232 4.705966 2.564237 11 H 4.743936 4.207709 4.464071 4.848445 2.766496 12 C 5.231679 5.056353 5.161712 5.977013 3.905245 13 H 5.479412 5.200517 5.078235 6.145151 4.188945 14 H 5.127527 5.178390 5.310406 6.167282 4.216442 15 H 6.186019 5.984450 6.153447 6.841805 4.712489 16 O 3.371397 2.432876 2.719452 2.682280 1.425791 17 O 3.871658 2.940751 3.430841 2.633988 2.310179 18 H 4.442558 3.624622 4.221589 3.397927 2.689419 19 O 4.479758 4.376512 4.968281 5.046814 3.027584 20 O 4.760198 4.512886 5.243013 4.925369 3.103077 6 7 8 9 10 6 H 0.000000 7 C 2.151291 0.000000 8 H 3.045876 1.092987 0.000000 9 H 2.525593 1.092035 1.756726 0.000000 10 C 2.771967 1.521612 2.128415 2.145312 0.000000 11 H 3.003886 2.159981 2.535099 3.052070 1.088019 12 C 4.200137 2.529113 2.715779 2.771365 1.512669 13 H 4.721127 2.785085 2.522193 3.147701 2.138631 14 H 4.448067 2.772993 3.040083 2.568433 2.157175 15 H 4.862315 3.473375 3.723714 3.757597 2.155665 16 O 2.048373 2.336620 2.553070 3.288803 2.899340 17 O 2.431141 3.595196 3.935169 4.417953 4.074162 18 H 2.502167 3.822532 4.314551 4.655819 3.957902 19 O 2.669868 2.430478 3.360964 2.647811 1.460766 20 O 2.462699 3.108854 4.053562 3.532175 2.302560 11 12 13 14 15 11 H 0.000000 12 C 2.166730 0.000000 13 H 2.520407 1.089322 0.000000 14 H 3.070741 1.090393 1.766675 0.000000 15 H 2.493982 1.088446 1.767468 1.770705 0.000000 16 O 2.539884 4.253846 4.355722 4.867204 4.913212 17 O 3.628740 5.519839 5.717453 6.121223 6.076516 18 H 3.409018 5.427473 5.749014 6.080859 5.830871 19 O 2.045988 2.376495 3.333074 2.642963 2.616507 20 O 2.330482 3.485618 4.336364 3.915684 3.582753 16 17 18 19 20 16 O 0.000000 17 O 1.419699 0.000000 18 H 1.866271 0.964285 0.000000 19 O 3.594279 4.416817 4.079986 0.000000 20 O 3.384790 3.816391 3.254027 1.301093 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 -1.833763 -1.765853 1.786768 2 6 0 -2.111238 -1.352134 0.816590 3 1 0 -2.239864 -2.172648 0.109542 4 1 0 -3.061238 -0.832508 0.923999 5 6 0 -1.043936 -0.391633 0.327769 6 1 0 -0.901153 0.408307 1.059079 7 6 0 0.284510 -1.080889 0.056805 8 1 0 0.145187 -1.814656 -0.741190 9 1 0 0.581740 -1.633239 0.950731 10 6 0 1.415490 -0.150729 -0.356705 11 1 0 1.102749 0.491799 -1.177154 12 6 0 2.697056 -0.887660 -0.677157 13 1 0 2.530149 -1.556919 -1.520280 14 1 0 3.025416 -1.484847 0.174021 15 1 0 3.489995 -0.190384 -0.941296 16 8 0 -1.407237 0.204706 -0.915321 17 8 0 -2.428243 1.161713 -0.676092 18 1 0 -1.913851 1.974566 -0.608888 19 8 0 1.729811 0.744594 0.753896 20 8 0 1.058587 1.858320 0.710124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2725185 1.0346855 0.8710399 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 501.3426477833 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 = 501.3309021968 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000417 0.000469 -0.000466 Ang= -0.09 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) = -497.866942110 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 0.000024157 0.000019569 0.000059457 2 6 0.000020115 -0.000021975 -0.000004277 3 1 -0.000019930 0.000054620 -0.000034944 4 1 -0.000054022 -0.000025714 0.000004814 5 6 -0.000033721 -0.000052651 -0.000112395 6 1 0.000001578 -0.000054843 0.000074471 7 6 0.000002582 0.000052299 -0.000005169 8 1 -0.000012672 0.000045508 -0.000035361 9 1 0.000019224 0.000029082 0.000056432 10 6 0.000061331 -0.000067145 -0.000011985 11 1 -0.000028946 -0.000015099 -0.000073998 12 6 -0.000045268 -0.000015595 0.000032767 13 1 -0.000023774 0.000040102 -0.000054153 14 1 0.000031588 0.000039055 0.000038731 15 1 0.000040434 -0.000038741 -0.000010896 16 8 -0.000095264 -0.000093430 0.000076800 17 8 0.000011695 0.000295518 -0.000063231 18 1 0.000093355 -0.000190010 0.000020460 19 8 0.000004471 0.000017526 0.000055185 20 8 0.000003068 -0.000018078 -0.000012704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295518 RMS 0.000063815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210402 RMS 0.000038907 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= -2.31D-06 DEPred=-1.87D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 7.6907D-01 5.9868D-02 Trust test= 1.23D+00 RLast= 2.00D-02 DXMaxT set to 4.57D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00356 0.00420 0.00460 0.00526 Eigenvalues --- 0.00752 0.01140 0.03427 0.04030 0.04188 Eigenvalues --- 0.04810 0.04938 0.05261 0.05612 0.05648 Eigenvalues --- 0.05710 0.05789 0.07663 0.07794 0.08663 Eigenvalues --- 0.12192 0.15252 0.15986 0.16000 0.16004 Eigenvalues --- 0.16018 0.16059 0.16166 0.16603 0.17724 Eigenvalues --- 0.19413 0.19837 0.22283 0.25763 0.26056 Eigenvalues --- 0.29365 0.29546 0.30073 0.31409 0.33859 Eigenvalues --- 0.33974 0.34019 0.34058 0.34108 0.34189 Eigenvalues --- 0.34252 0.34348 0.34556 0.34900 0.36509 Eigenvalues --- 0.39446 0.40424 0.54988 0.60491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.60668981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23197 -0.20778 -0.05035 0.02616 Iteration 1 RMS(Cart)= 0.00229646 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00007 -0.00002 -0.00014 -0.00016 2.06077 R2 2.06119 -0.00007 -0.00004 -0.00014 -0.00018 2.06101 R3 2.05629 -0.00006 0.00000 -0.00012 -0.00011 2.05617 R4 2.86631 -0.00005 -0.00007 0.00001 -0.00006 2.86625 R5 2.06587 -0.00009 -0.00012 -0.00017 -0.00028 2.06558 R6 2.87416 -0.00008 -0.00005 -0.00023 -0.00027 2.87389 R7 2.69435 0.00004 -0.00001 0.00007 0.00006 2.69442 R8 2.06545 -0.00006 -0.00003 -0.00011 -0.00014 2.06531 R9 2.06365 -0.00007 -0.00001 -0.00016 -0.00017 2.06348 R10 2.87543 -0.00008 -0.00001 -0.00017 -0.00018 2.87525 R11 2.05606 -0.00007 -0.00007 -0.00013 -0.00020 2.05585 R12 2.85853 -0.00001 -0.00004 0.00009 0.00005 2.85858 R13 2.76045 -0.00003 0.00000 -0.00019 -0.00020 2.76025 R14 2.05852 -0.00007 0.00000 -0.00017 -0.00017 2.05835 R15 2.06054 -0.00006 -0.00005 -0.00011 -0.00016 2.06038 R16 2.05687 -0.00006 -0.00002 -0.00012 -0.00013 2.05673 R17 2.68284 0.00015 0.00032 0.00018 0.00050 2.68334 R18 1.82224 -0.00021 0.00000 -0.00030 -0.00029 1.82194 R19 2.45871 -0.00001 0.00027 -0.00007 0.00020 2.45891 A1 1.89789 0.00000 0.00006 -0.00002 0.00004 1.89793 A2 1.89175 0.00000 0.00005 -0.00003 0.00001 1.89176 A3 1.92611 0.00001 0.00008 0.00017 0.00024 1.92635 A4 1.89680 0.00001 0.00002 0.00001 0.00003 1.89683 A5 1.92883 -0.00002 -0.00003 -0.00008 -0.00011 1.92872 A6 1.92170 0.00000 -0.00017 -0.00004 -0.00021 1.92149 A7 1.91738 0.00001 -0.00011 0.00017 0.00006 1.91744 A8 1.96605 0.00002 0.00006 0.00022 0.00028 1.96633 A9 1.94608 -0.00002 -0.00016 -0.00005 -0.00022 1.94586 A10 1.91421 -0.00002 0.00002 -0.00028 -0.00026 1.91395 A11 1.88648 0.00000 -0.00010 -0.00008 -0.00018 1.88630 A12 1.83048 0.00001 0.00031 0.00000 0.00031 1.83078 A13 1.89966 0.00000 0.00002 0.00018 0.00020 1.89987 A14 1.89770 0.00000 0.00008 -0.00015 -0.00007 1.89763 A15 2.00490 0.00001 0.00002 0.00001 0.00002 2.00492 A16 1.86794 0.00000 0.00004 0.00000 0.00005 1.86798 A17 1.88255 -0.00001 -0.00021 -0.00008 -0.00029 1.88226 A18 1.90641 0.00000 0.00006 0.00004 0.00010 1.90650 A19 1.93080 -0.00001 -0.00008 -0.00007 -0.00015 1.93065 A20 1.97087 0.00002 -0.00013 0.00023 0.00011 1.97097 A21 1.90498 0.00001 0.00037 0.00001 0.00038 1.90536 A22 1.95140 0.00000 -0.00003 0.00013 0.00010 1.95149 A23 1.84752 -0.00001 0.00000 -0.00027 -0.00027 1.84726 A24 1.85184 -0.00001 -0.00011 -0.00007 -0.00018 1.85166 A25 1.91077 0.00002 0.00007 0.00012 0.00019 1.91096 A26 1.93540 -0.00003 -0.00008 -0.00016 -0.00023 1.93517 A27 1.93534 0.00001 -0.00006 0.00012 0.00006 1.93540 A28 1.89004 0.00000 0.00004 -0.00003 0.00001 1.89004 A29 1.89376 -0.00001 0.00001 -0.00005 -0.00004 1.89372 A30 1.89748 0.00001 0.00003 -0.00001 0.00001 1.89750 A31 1.89471 -0.00004 0.00003 -0.00022 -0.00019 1.89451 A32 1.76842 -0.00005 -0.00005 -0.00038 -0.00043 1.76799 A33 1.96933 0.00001 0.00002 -0.00002 0.00001 1.96933 D1 -1.01010 0.00000 -0.00011 -0.00008 -0.00019 -1.01030 D2 1.12944 -0.00001 -0.00012 -0.00017 -0.00029 1.12915 D3 -3.10112 0.00001 0.00019 -0.00006 0.00013 -3.10099 D4 -3.10998 0.00000 -0.00021 -0.00011 -0.00032 -3.11030 D5 -0.97043 -0.00001 -0.00023 -0.00020 -0.00042 -0.97085 D6 1.08219 0.00001 0.00009 -0.00009 0.00000 1.08219 D7 1.07755 0.00000 -0.00011 -0.00005 -0.00016 1.07739 D8 -3.06609 0.00000 -0.00013 -0.00013 -0.00026 -3.06635 D9 -1.01347 0.00001 0.00019 -0.00002 0.00017 -1.01330 D10 1.09009 0.00000 -0.00044 0.00036 -0.00008 1.09000 D11 -0.93895 -0.00001 -0.00055 0.00034 -0.00021 -0.93916 D12 -3.08079 -0.00001 -0.00069 0.00040 -0.00029 -3.08108 D13 -3.05177 0.00001 -0.00053 0.00053 0.00000 -3.05178 D14 1.20237 0.00001 -0.00064 0.00050 -0.00013 1.20224 D15 -0.93947 0.00001 -0.00078 0.00057 -0.00021 -0.93968 D16 -1.02965 0.00000 -0.00048 0.00030 -0.00018 -1.02982 D17 -3.05869 0.00000 -0.00058 0.00028 -0.00030 -3.05899 D18 1.08266 0.00000 -0.00073 0.00034 -0.00038 1.08228 D19 1.28324 0.00002 0.00113 0.00266 0.00379 1.28703 D20 -0.82593 0.00001 0.00143 0.00254 0.00397 -0.82197 D21 -2.86716 0.00004 0.00130 0.00290 0.00420 -2.86296 D22 -0.89290 0.00001 -0.00042 -0.00112 -0.00154 -0.89445 D23 -3.09492 -0.00001 -0.00022 -0.00142 -0.00164 -3.09655 D24 1.13316 -0.00001 -0.00024 -0.00148 -0.00173 1.13144 D25 1.22874 0.00001 -0.00055 -0.00094 -0.00149 1.22726 D26 -0.97327 0.00000 -0.00034 -0.00124 -0.00158 -0.97485 D27 -3.02837 -0.00001 -0.00037 -0.00130 -0.00167 -3.03004 D28 -3.03005 0.00001 -0.00058 -0.00096 -0.00153 -3.03159 D29 1.05112 -0.00001 -0.00037 -0.00125 -0.00163 1.04949 D30 -1.00399 -0.00001 -0.00040 -0.00132 -0.00172 -1.00570 D31 1.08035 -0.00001 -0.00041 -0.00048 -0.00089 1.07945 D32 -1.00405 0.00000 -0.00046 -0.00043 -0.00088 -1.00494 D33 -3.11386 0.00000 -0.00040 -0.00039 -0.00078 -3.11465 D34 -1.11060 -0.00001 -0.00018 -0.00068 -0.00086 -1.11146 D35 3.08818 -0.00001 -0.00022 -0.00062 -0.00084 3.08734 D36 0.97837 -0.00001 -0.00016 -0.00058 -0.00075 0.97763 D37 -3.11681 0.00001 -0.00010 -0.00039 -0.00048 -3.11730 D38 1.08197 0.00001 -0.00014 -0.00033 -0.00047 1.08150 D39 -1.02784 0.00001 -0.00008 -0.00029 -0.00037 -1.02821 D40 -1.59570 0.00002 0.00080 0.00305 0.00385 -1.59184 D41 0.48291 0.00001 0.00090 0.00282 0.00372 0.48664 D42 2.55885 0.00000 0.00081 0.00281 0.00362 2.56247 D43 1.67144 0.00002 -0.00037 0.00239 0.00201 1.67345 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010921 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-4.335089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.819023 -1.686648 -1.861679 2 6 0 2.112082 -1.302642 -0.883993 3 1 0 2.258947 -2.144572 -0.206438 4 1 0 3.056623 -0.773425 -0.992097 5 6 0 1.048530 -0.365538 -0.344333 6 1 0 0.887284 0.456730 -1.046225 7 6 0 -0.270580 -1.071419 -0.071384 8 1 0 -0.112388 -1.829929 0.699393 9 1 0 -0.581460 -1.595999 -0.977207 10 6 0 -1.398632 -0.162386 0.393561 11 1 0 -1.074381 0.453588 1.229616 12 6 0 -2.670566 -0.916967 0.711421 13 1 0 -2.485209 -1.614186 1.527481 14 1 0 -3.011402 -1.485894 -0.153982 15 1 0 -3.461881 -0.233690 1.013935 16 8 0 1.432069 0.192594 0.910404 17 8 0 2.439230 1.167214 0.682281 18 1 0 1.916079 1.976600 0.654815 19 8 0 -1.737648 0.768612 -0.679677 20 8 0 -1.068174 1.882333 -0.612271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090510 0.000000 3 H 1.772865 1.090641 0.000000 4 H 1.766863 1.088079 1.770195 0.000000 5 C 2.154375 1.516753 2.156175 2.149048 0.000000 6 H 2.475312 2.149846 3.058345 2.494443 1.093058 7 C 2.819593 2.528018 2.751074 3.465083 1.520796 8 H 3.210914 2.780901 2.557882 3.744325 2.140452 9 H 2.559848 2.711072 2.993815 3.729946 2.138090 10 C 4.214591 3.906077 4.203207 4.705604 2.564051 11 H 4.744313 4.207759 4.463605 4.848378 2.766773 12 C 5.231603 5.056463 5.162324 5.976896 3.905172 13 H 5.478875 5.200707 5.078859 6.145491 4.189286 14 H 5.127332 5.178473 5.311609 6.166926 4.215979 15 H 6.186129 5.984467 6.153752 6.841519 4.712333 16 O 3.371309 2.432696 2.719083 2.681768 1.425825 17 O 3.873102 2.942861 3.433694 2.636437 2.310262 18 H 4.445396 3.627640 4.224142 3.402322 2.690083 19 O 4.480551 4.376329 4.968237 5.045843 3.026804 20 O 4.757577 4.509093 5.239313 4.920495 3.099217 6 7 8 9 10 6 H 0.000000 7 C 2.150861 0.000000 8 H 3.045543 1.092914 0.000000 9 H 2.525008 1.091946 1.756627 0.000000 10 C 2.771588 1.521517 2.128064 2.145232 0.000000 11 H 3.004595 2.159709 2.533973 3.051859 1.087912 12 C 4.199364 2.529145 2.716234 2.770725 1.512694 13 H 4.720843 2.784878 2.522411 3.146117 2.138725 14 H 4.446306 2.773214 3.041528 2.567965 2.156966 15 H 4.861705 3.473342 3.723711 3.757307 2.155678 16 O 2.048159 2.336803 2.553521 3.288835 2.899311 17 O 2.429209 3.594796 3.936231 4.417444 4.071901 18 H 2.502391 3.820898 4.313505 4.654531 3.953584 19 O 2.668688 2.430643 3.360912 2.648902 1.460661 20 O 2.458551 3.106986 4.051528 3.531127 2.302559 11 12 13 14 15 11 H 0.000000 12 C 2.166738 0.000000 13 H 2.520882 1.089231 0.000000 14 H 3.070502 1.090307 1.766537 0.000000 15 H 2.493797 1.088375 1.767310 1.770586 0.000000 16 O 2.540139 4.254684 4.357787 4.867718 4.913572 17 O 3.626886 5.518576 5.718448 6.119453 6.074178 18 H 3.404823 5.423399 5.746880 6.076437 5.825531 19 O 2.045621 2.376272 3.332885 2.642273 2.616470 20 O 2.331072 3.486531 4.337300 3.915497 3.584960 16 17 18 19 20 16 O 0.000000 17 O 1.419964 0.000000 18 H 1.866084 0.964129 0.000000 19 O 3.592668 4.411363 4.073061 0.000000 20 O 3.380084 3.806460 3.243479 1.301197 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 -1.833459 -1.769862 1.783957 2 6 0 -2.110553 -1.355002 0.814255 3 1 0 -2.238638 -2.174543 0.106127 4 1 0 -3.060647 -0.835718 0.921872 5 6 0 -1.043497 -0.393536 0.326899 6 1 0 -0.901360 0.405625 1.058962 7 6 0 0.285454 -1.081456 0.055834 8 1 0 0.147234 -1.814558 -0.742864 9 1 0 0.582710 -1.634274 0.949353 10 6 0 1.415772 -0.150154 -0.356563 11 1 0 1.103183 0.491570 -1.177557 12 6 0 2.698750 -0.885531 -0.675048 13 1 0 2.533804 -1.556023 -1.517459 14 1 0 3.027034 -1.481118 0.177170 15 1 0 3.490887 -0.187455 -0.939187 16 8 0 -1.407001 0.204107 -0.915544 17 8 0 -2.425088 1.164094 -0.674253 18 1 0 -1.908212 1.975390 -0.609584 19 8 0 1.727826 0.746291 0.753636 20 8 0 1.052003 1.857388 0.710780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2722271 1.0360471 0.8715494 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 501.4240026903 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 = 501.4122544556 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 0.000293 -0.000330 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) = -497.866942528 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 0.000002652 0.000003119 0.000009082 2 6 -0.000001615 0.000012279 0.000023535 3 1 -0.000002821 0.000002445 -0.000003827 4 1 -0.000008643 -0.000007412 -0.000001123 5 6 0.000006595 -0.000013804 -0.000086031 6 1 0.000023175 -0.000020782 0.000029674 7 6 -0.000015655 0.000024453 0.000009514 8 1 0.000001991 -0.000001827 -0.000007181 9 1 -0.000000509 -0.000007615 0.000008548 10 6 0.000022642 -0.000032570 0.000004873 11 1 -0.000005479 0.000002434 0.000009645 12 6 0.000003137 0.000021408 0.000003815 13 1 0.000000668 0.000008025 -0.000013282 14 1 0.000004608 0.000003656 0.000000640 15 1 0.000009713 -0.000004971 -0.000003285 16 8 -0.000014137 -0.000005124 0.000046404 17 8 -0.000000634 0.000060155 -0.000006582 18 1 0.000019798 -0.000059789 -0.000012723 19 8 0.000026473 0.000095633 -0.000014914 20 8 -0.000071960 -0.000079713 0.000003219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095633 RMS 0.000027680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105488 RMS 0.000021447 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= -4.18D-07 DEPred=-4.34D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.12D-02 DXMaxT set to 4.57D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00373 0.00421 0.00452 0.00576 Eigenvalues --- 0.00840 0.01240 0.03434 0.04026 0.04222 Eigenvalues --- 0.04865 0.04929 0.05258 0.05612 0.05644 Eigenvalues --- 0.05712 0.05785 0.07681 0.07889 0.08661 Eigenvalues --- 0.12062 0.14347 0.15926 0.16000 0.16001 Eigenvalues --- 0.16012 0.16110 0.16193 0.16622 0.17891 Eigenvalues --- 0.19454 0.20027 0.22569 0.25440 0.26194 Eigenvalues --- 0.29413 0.29906 0.30085 0.31810 0.33817 Eigenvalues --- 0.33940 0.33994 0.34045 0.34099 0.34199 Eigenvalues --- 0.34228 0.34326 0.34427 0.34935 0.35581 Eigenvalues --- 0.39499 0.40487 0.52198 0.61558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.41850706D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66655 0.48527 -0.16121 -0.01450 0.02389 Iteration 1 RMS(Cart)= 0.00086771 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 -0.00001 0.00002 -0.00006 -0.00004 2.06072 R2 2.06101 -0.00001 0.00001 -0.00005 -0.00004 2.06097 R3 2.05617 -0.00001 0.00002 -0.00006 -0.00004 2.05613 R4 2.86625 -0.00002 -0.00006 0.00001 -0.00006 2.86619 R5 2.06558 -0.00004 -0.00001 -0.00010 -0.00011 2.06547 R6 2.87389 0.00001 0.00006 -0.00008 -0.00002 2.87387 R7 2.69442 0.00002 -0.00001 0.00007 0.00006 2.69448 R8 2.06531 0.00000 0.00001 -0.00004 -0.00003 2.06528 R9 2.06348 0.00000 0.00003 -0.00006 -0.00004 2.06344 R10 2.87525 0.00001 0.00002 -0.00003 -0.00001 2.87524 R11 2.05585 0.00001 -0.00001 -0.00001 -0.00002 2.05584 R12 2.85858 -0.00003 -0.00006 0.00001 -0.00005 2.85852 R13 2.76025 0.00003 0.00009 -0.00006 0.00003 2.76028 R14 2.05835 -0.00001 0.00004 -0.00009 -0.00006 2.05829 R15 2.06038 0.00000 0.00000 -0.00003 -0.00003 2.06035 R16 2.05673 -0.00001 0.00001 -0.00006 -0.00004 2.05669 R17 2.68334 0.00002 0.00009 0.00001 0.00010 2.68344 R18 1.82194 -0.00006 0.00004 -0.00017 -0.00013 1.82181 R19 2.45891 -0.00011 0.00009 -0.00019 -0.00010 2.45881 A1 1.89793 0.00000 0.00003 -0.00003 -0.00001 1.89792 A2 1.89176 0.00000 0.00002 -0.00004 -0.00002 1.89174 A3 1.92635 0.00000 -0.00006 0.00007 0.00001 1.92637 A4 1.89683 0.00000 0.00001 0.00000 0.00002 1.89685 A5 1.92872 0.00000 0.00001 -0.00002 -0.00001 1.92871 A6 1.92149 0.00000 -0.00001 0.00001 0.00000 1.92149 A7 1.91744 0.00000 -0.00006 0.00012 0.00006 1.91750 A8 1.96633 -0.00001 -0.00006 0.00009 0.00003 1.96635 A9 1.94586 0.00000 -0.00002 -0.00005 -0.00007 1.94579 A10 1.91395 0.00001 0.00011 -0.00002 0.00009 1.91404 A11 1.88630 -0.00001 -0.00004 -0.00005 -0.00009 1.88621 A12 1.83078 0.00000 0.00009 -0.00011 -0.00002 1.83077 A13 1.89987 -0.00003 -0.00008 -0.00004 -0.00012 1.89974 A14 1.89763 -0.00002 0.00010 -0.00007 0.00002 1.89765 A15 2.00492 0.00008 0.00001 0.00025 0.00026 2.00517 A16 1.86798 0.00001 0.00001 -0.00010 -0.00010 1.86789 A17 1.88226 -0.00002 0.00000 -0.00013 -0.00013 1.88213 A18 1.90650 -0.00002 -0.00003 0.00007 0.00004 1.90654 A19 1.93065 0.00000 0.00002 0.00005 0.00006 1.93072 A20 1.97097 -0.00003 -0.00009 0.00002 -0.00007 1.97090 A21 1.90536 0.00005 0.00007 0.00017 0.00024 1.90560 A22 1.95149 0.00001 -0.00005 -0.00001 -0.00006 1.95143 A23 1.84726 0.00000 0.00003 -0.00003 0.00000 1.84726 A24 1.85166 -0.00004 0.00003 -0.00021 -0.00018 1.85148 A25 1.91096 0.00000 0.00000 0.00001 0.00001 1.91097 A26 1.93517 -0.00001 0.00001 -0.00007 -0.00006 1.93511 A27 1.93540 0.00000 -0.00006 0.00009 0.00002 1.93543 A28 1.89004 0.00000 0.00002 -0.00003 -0.00001 1.89004 A29 1.89372 0.00000 0.00002 -0.00001 0.00001 1.89373 A30 1.89750 0.00000 0.00002 0.00000 0.00002 1.89751 A31 1.89451 -0.00005 0.00009 -0.00025 -0.00017 1.89435 A32 1.76799 -0.00003 0.00012 -0.00029 -0.00017 1.76781 A33 1.96933 0.00001 0.00005 -0.00004 0.00001 1.96935 D1 -1.01030 -0.00001 0.00001 -0.00008 -0.00007 -1.01037 D2 1.12915 0.00001 0.00006 0.00005 0.00011 1.12926 D3 -3.10099 0.00000 0.00012 -0.00006 0.00005 -3.10093 D4 -3.11030 -0.00001 0.00001 -0.00008 -0.00007 -3.11037 D5 -0.97085 0.00001 0.00006 0.00005 0.00011 -0.97074 D6 1.08219 0.00000 0.00012 -0.00006 0.00006 1.08226 D7 1.07739 -0.00001 0.00000 -0.00008 -0.00008 1.07731 D8 -3.06635 0.00000 0.00005 0.00005 0.00010 -3.06625 D9 -1.01330 0.00000 0.00011 -0.00006 0.00004 -1.01325 D10 1.09000 -0.00001 -0.00010 -0.00061 -0.00071 1.08930 D11 -0.93916 0.00000 -0.00011 -0.00043 -0.00054 -0.93970 D12 -3.08108 -0.00001 -0.00016 -0.00063 -0.00079 -3.08187 D13 -3.05178 -0.00001 -0.00015 -0.00040 -0.00055 -3.05232 D14 1.20224 0.00001 -0.00016 -0.00022 -0.00038 1.20186 D15 -0.93968 -0.00001 -0.00020 -0.00043 -0.00063 -0.94031 D16 -1.02982 -0.00001 -0.00009 -0.00053 -0.00062 -1.03044 D17 -3.05899 0.00001 -0.00011 -0.00035 -0.00045 -3.05945 D18 1.08228 -0.00001 -0.00015 -0.00055 -0.00070 1.08157 D19 1.28703 0.00000 -0.00084 0.00114 0.00029 1.28732 D20 -0.82197 0.00000 -0.00072 0.00105 0.00033 -0.82164 D21 -2.86296 -0.00001 -0.00088 0.00115 0.00027 -2.86269 D22 -0.89445 0.00000 0.00045 -0.00020 0.00026 -0.89419 D23 -3.09655 0.00000 0.00058 -0.00024 0.00034 -3.09622 D24 1.13144 0.00003 0.00055 -0.00011 0.00044 1.13188 D25 1.22726 -0.00001 0.00035 -0.00018 0.00017 1.22743 D26 -0.97485 0.00000 0.00048 -0.00022 0.00026 -0.97459 D27 -3.03004 0.00002 0.00044 -0.00008 0.00036 -3.02968 D28 -3.03159 -0.00002 0.00034 -0.00033 0.00001 -3.03158 D29 1.04949 -0.00001 0.00047 -0.00038 0.00009 1.04958 D30 -1.00570 0.00001 0.00044 -0.00024 0.00020 -1.00551 D31 1.07945 -0.00001 0.00007 -0.00038 -0.00031 1.07914 D32 -1.00494 -0.00001 0.00004 -0.00031 -0.00028 -1.00521 D33 -3.11465 -0.00001 0.00005 -0.00033 -0.00028 -3.11492 D34 -1.11146 -0.00001 0.00016 -0.00046 -0.00030 -1.11176 D35 3.08734 0.00000 0.00013 -0.00039 -0.00026 3.08708 D36 0.97763 0.00000 0.00014 -0.00040 -0.00026 0.97737 D37 -3.11730 0.00001 0.00013 -0.00030 -0.00017 -3.11747 D38 1.08150 0.00002 0.00010 -0.00023 -0.00013 1.08137 D39 -1.02821 0.00002 0.00011 -0.00025 -0.00013 -1.02834 D40 -1.59184 -0.00004 -0.00096 -0.00034 -0.00131 -1.59315 D41 0.48664 0.00000 -0.00088 -0.00022 -0.00110 0.48554 D42 2.56247 -0.00001 -0.00091 -0.00034 -0.00125 2.56121 D43 1.67345 -0.00003 -0.00094 -0.00138 -0.00232 1.67113 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004529 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.622943D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.819642 -1.687056 -1.861210 2 6 0 2.112325 -1.302981 -0.883465 3 1 0 2.258693 -2.144835 -0.205740 4 1 0 3.057007 -0.773990 -0.991225 5 6 0 1.048753 -0.365598 -0.344417 6 1 0 0.888014 0.456631 -1.046382 7 6 0 -0.270589 -1.071152 -0.071813 8 1 0 -0.112555 -1.829975 0.698667 9 1 0 -0.581524 -1.595413 -0.977780 10 6 0 -1.398571 -0.162268 0.393565 11 1 0 -1.074289 0.453435 1.229797 12 6 0 -2.670380 -0.917025 0.711372 13 1 0 -2.484786 -1.614695 1.526953 14 1 0 -3.011397 -1.485458 -0.154263 15 1 0 -3.461619 -0.233960 1.014477 16 8 0 1.431977 0.192636 0.910407 17 8 0 2.439191 1.167268 0.682230 18 1 0 1.915674 1.976253 0.652418 19 8 0 -1.738110 0.769100 -0.679208 20 8 0 -1.069910 1.883461 -0.610758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090487 0.000000 3 H 1.772825 1.090620 0.000000 4 H 1.766814 1.088057 1.770171 0.000000 5 C 2.154340 1.516722 2.156124 2.149006 0.000000 6 H 2.475331 2.149817 3.058278 2.494394 1.093001 7 C 2.819635 2.528004 2.750999 3.465042 1.520784 8 H 3.210417 2.780459 2.557323 3.743923 2.140341 9 H 2.560165 2.711316 2.994118 3.730124 2.138083 10 C 4.214959 3.906203 4.203013 4.705743 2.564246 11 H 4.744561 4.207776 4.463243 4.848414 2.766997 12 C 5.231771 5.056356 5.161819 5.976810 3.905217 13 H 5.478411 5.200069 5.077782 6.144874 4.189054 14 H 5.127694 5.178567 5.311429 6.167026 4.216049 15 H 6.186500 5.984467 6.153238 6.841561 4.712471 16 O 3.371259 2.432637 2.719009 2.681658 1.425857 17 O 3.872995 2.942851 3.433816 2.636405 2.310194 18 H 4.443802 3.626428 4.223442 3.401182 2.688772 19 O 4.481900 4.377338 4.968865 5.046942 3.027578 20 O 4.760434 4.511585 5.241260 4.923235 3.101280 6 7 8 9 10 6 H 0.000000 7 C 2.150876 0.000000 8 H 3.045472 1.092898 0.000000 9 H 2.524902 1.091927 1.756538 0.000000 10 C 2.772175 1.521510 2.127950 2.145241 0.000000 11 H 3.005268 2.159743 2.533968 3.051883 1.087903 12 C 4.199857 2.529057 2.715899 2.770698 1.512666 13 H 4.721041 2.784629 2.521882 3.145865 2.138686 14 H 4.446683 2.773170 3.041294 2.567986 2.156886 15 H 4.862444 3.473268 3.723336 3.757338 2.155653 16 O 2.048076 2.336804 2.553697 3.288854 2.899153 17 O 2.428838 3.594720 3.936386 4.417324 4.071782 18 H 2.500252 3.819808 4.313145 4.652992 3.952783 19 O 2.670015 2.430858 3.360975 2.649104 1.460676 20 O 2.461520 3.107911 4.052249 3.532108 2.302539 11 12 13 14 15 11 H 0.000000 12 C 2.166664 0.000000 13 H 2.520906 1.089202 0.000000 14 H 3.070394 1.090291 1.766496 0.000000 15 H 2.493636 1.088351 1.767275 1.770565 0.000000 16 O 2.539960 4.254445 4.357478 4.867556 4.913258 17 O 3.626834 5.518409 5.718253 6.119280 6.073992 18 H 3.404735 5.422769 5.746631 6.075377 5.825067 19 O 2.045631 2.376102 3.332739 2.641942 2.616330 20 O 2.330801 3.486008 4.336908 3.915019 3.584010 16 17 18 19 20 16 O 0.000000 17 O 1.420018 0.000000 18 H 1.865961 0.964062 0.000000 19 O 3.592860 4.411563 4.071926 0.000000 20 O 3.381164 3.807695 3.243137 1.301144 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 -1.834952 -1.770026 1.783305 2 6 0 -2.111501 -1.354805 0.813628 3 1 0 -2.239408 -2.174079 0.105191 4 1 0 -3.061521 -0.835379 0.920985 5 6 0 -1.044056 -0.393413 0.327076 6 1 0 -0.902112 0.405512 1.059348 7 6 0 0.284846 -1.081494 0.056248 8 1 0 0.146493 -1.814714 -0.742296 9 1 0 0.581932 -1.634279 0.949822 10 6 0 1.415474 -0.150697 -0.356412 11 1 0 1.103116 0.491036 -1.177476 12 6 0 2.698036 -0.886703 -0.674984 13 1 0 2.532585 -1.557443 -1.517061 14 1 0 3.026255 -1.482091 0.177377 15 1 0 3.490388 -0.189085 -0.939591 16 8 0 -1.407003 0.204710 -0.915336 17 8 0 -2.424764 1.165065 -0.673818 18 1 0 -1.907242 1.975667 -0.606660 19 8 0 1.728409 0.745806 0.753510 20 8 0 1.054317 1.857863 0.709860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2719809 1.0359949 0.8713005 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 501.4055104223 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 = 501.3937613200 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000035 0.000215 Ang= 0.02 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) = -497.866942603 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000001875 -0.000004705 -0.000005684 2 6 -0.000009387 0.000012629 0.000009888 3 1 -0.000001462 -0.000005502 0.000004786 4 1 0.000003188 0.000000185 -0.000000268 5 6 -0.000007317 -0.000022198 -0.000019454 6 1 -0.000006279 0.000013280 -0.000005111 7 6 -0.000020154 0.000014223 0.000003510 8 1 0.000001170 -0.000009644 0.000003067 9 1 -0.000004950 -0.000009696 -0.000005389 10 6 0.000002238 -0.000024439 0.000011832 11 1 0.000003732 0.000007681 0.000005253 12 6 0.000004768 0.000001343 0.000005749 13 1 -0.000000207 -0.000005733 0.000003199 14 1 -0.000003472 -0.000003678 -0.000006709 15 1 0.000000667 0.000005381 -0.000001125 16 8 0.000019742 0.000018157 0.000011455 17 8 -0.000004602 -0.000017555 0.000008137 18 1 0.000002114 0.000022386 0.000002371 19 8 0.000045741 0.000060928 -0.000018298 20 8 -0.000023654 -0.000053042 -0.000007211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060928 RMS 0.000015745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058321 RMS 0.000012272 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= -7.53D-08 DEPred=-1.62D-07 R= 4.64D-01 Trust test= 4.64D-01 RLast= 3.89D-03 DXMaxT set to 4.57D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00378 0.00421 0.00449 0.00594 Eigenvalues --- 0.00967 0.01247 0.03461 0.04001 0.04220 Eigenvalues --- 0.04864 0.04929 0.05287 0.05612 0.05644 Eigenvalues --- 0.05712 0.05781 0.07691 0.08119 0.08662 Eigenvalues --- 0.12185 0.15273 0.15923 0.16001 0.16011 Eigenvalues --- 0.16024 0.16154 0.16278 0.16847 0.18246 Eigenvalues --- 0.19523 0.20046 0.24918 0.25338 0.26587 Eigenvalues --- 0.29540 0.29967 0.31462 0.32142 0.33863 Eigenvalues --- 0.33976 0.34039 0.34099 0.34156 0.34207 Eigenvalues --- 0.34279 0.34345 0.34736 0.35438 0.35943 Eigenvalues --- 0.39720 0.40914 0.52138 0.60823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.43025266D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73265 0.23953 0.00012 0.01165 0.01606 Iteration 1 RMS(Cart)= 0.00030930 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06072 0.00001 0.00001 0.00001 0.00002 2.06074 R2 2.06097 0.00001 0.00001 0.00000 0.00001 2.06099 R3 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R4 2.86619 -0.00001 0.00001 -0.00006 -0.00005 2.86614 R5 2.06547 0.00001 0.00004 -0.00001 0.00003 2.06550 R6 2.87387 0.00000 0.00002 0.00001 0.00002 2.87389 R7 2.69448 0.00003 -0.00001 0.00008 0.00007 2.69455 R8 2.06528 0.00001 0.00000 0.00001 0.00002 2.06530 R9 2.06344 0.00001 0.00001 0.00002 0.00002 2.06347 R10 2.87524 -0.00003 -0.00001 -0.00007 -0.00008 2.87515 R11 2.05584 0.00001 0.00000 0.00002 0.00003 2.05586 R12 2.85852 0.00000 0.00001 -0.00003 -0.00002 2.85851 R13 2.76028 0.00002 0.00001 0.00006 0.00007 2.76034 R14 2.05829 0.00001 0.00001 0.00000 0.00001 2.05831 R15 2.06035 0.00001 0.00001 0.00001 0.00002 2.06037 R16 2.05669 0.00000 0.00001 -0.00001 0.00000 2.05669 R17 2.68344 0.00000 -0.00006 0.00006 0.00000 2.68344 R18 1.82181 0.00002 0.00001 0.00000 0.00001 1.82182 R19 2.45881 -0.00006 -0.00002 -0.00008 -0.00010 2.45870 A1 1.89792 0.00000 -0.00001 0.00000 -0.00001 1.89791 A2 1.89174 0.00000 0.00000 0.00000 0.00000 1.89174 A3 1.92637 0.00000 -0.00003 0.00001 -0.00002 1.92634 A4 1.89685 0.00000 0.00000 0.00002 0.00001 1.89686 A5 1.92871 0.00000 0.00000 -0.00001 -0.00001 1.92870 A6 1.92149 0.00000 0.00004 -0.00001 0.00003 1.92152 A7 1.91750 0.00000 0.00001 0.00003 0.00004 1.91754 A8 1.96635 0.00000 -0.00003 -0.00001 -0.00004 1.96632 A9 1.94579 0.00000 0.00005 -0.00005 0.00000 1.94579 A10 1.91404 0.00000 -0.00001 0.00005 0.00003 1.91407 A11 1.88621 0.00000 0.00002 -0.00005 -0.00002 1.88618 A12 1.83077 0.00001 -0.00004 0.00003 -0.00001 1.83075 A13 1.89974 0.00001 0.00001 0.00001 0.00002 1.89976 A14 1.89765 0.00001 0.00000 0.00004 0.00003 1.89768 A15 2.00517 -0.00004 -0.00007 -0.00003 -0.00009 2.00508 A16 1.86789 -0.00001 0.00002 -0.00005 -0.00003 1.86785 A17 1.88213 0.00002 0.00009 0.00000 0.00009 1.88222 A18 1.90654 0.00001 -0.00004 0.00002 -0.00001 1.90653 A19 1.93072 0.00000 0.00001 0.00002 0.00003 1.93074 A20 1.97090 0.00001 0.00004 -0.00002 0.00002 1.97093 A21 1.90560 -0.00003 -0.00014 -0.00001 -0.00016 1.90544 A22 1.95143 0.00000 0.00002 0.00001 0.00002 1.95146 A23 1.84726 0.00000 -0.00002 0.00002 0.00000 1.84726 A24 1.85148 0.00002 0.00009 -0.00001 0.00008 1.85156 A25 1.91097 0.00000 -0.00001 0.00002 0.00001 1.91098 A26 1.93511 0.00000 0.00002 -0.00002 0.00001 1.93511 A27 1.93543 -0.00001 0.00000 -0.00003 -0.00003 1.93540 A28 1.89004 0.00000 0.00000 0.00000 -0.00001 1.89003 A29 1.89373 0.00000 0.00000 0.00002 0.00002 1.89375 A30 1.89751 0.00000 -0.00001 0.00001 0.00001 1.89752 A31 1.89435 0.00003 0.00005 0.00002 0.00007 1.89442 A32 1.76781 0.00002 0.00007 0.00004 0.00011 1.76792 A33 1.96935 0.00000 0.00001 -0.00002 0.00000 1.96934 D1 -1.01037 0.00000 0.00005 -0.00003 0.00001 -1.01036 D2 1.12926 0.00000 0.00002 0.00004 0.00006 1.12931 D3 -3.10093 0.00000 -0.00002 0.00004 0.00002 -3.10092 D4 -3.11037 0.00000 0.00007 -0.00003 0.00004 -3.11032 D5 -0.97074 0.00000 0.00004 0.00004 0.00009 -0.97065 D6 1.08226 0.00000 0.00000 0.00004 0.00005 1.08230 D7 1.07731 0.00000 0.00005 -0.00004 0.00001 1.07732 D8 -3.06625 0.00000 0.00002 0.00004 0.00006 -3.06619 D9 -1.01325 0.00000 -0.00002 0.00004 0.00002 -1.01324 D10 1.08930 0.00000 0.00033 -0.00016 0.00017 1.08947 D11 -0.93970 0.00000 0.00031 -0.00012 0.00018 -0.93952 D12 -3.08187 0.00000 0.00041 -0.00017 0.00024 -3.08163 D13 -3.05232 0.00000 0.00031 -0.00009 0.00022 -3.05210 D14 1.20186 0.00000 0.00029 -0.00006 0.00023 1.20209 D15 -0.94031 0.00000 0.00039 -0.00010 0.00029 -0.94002 D16 -1.03044 0.00000 0.00031 -0.00011 0.00020 -1.03024 D17 -3.05945 0.00000 0.00029 -0.00008 0.00021 -3.05924 D18 1.08157 0.00000 0.00039 -0.00012 0.00027 1.08184 D19 1.28732 0.00000 -0.00048 0.00002 -0.00046 1.28686 D20 -0.82164 0.00000 -0.00054 0.00004 -0.00050 -0.82214 D21 -2.86269 0.00000 -0.00051 0.00000 -0.00052 -2.86321 D22 -0.89419 0.00000 0.00013 -0.00018 -0.00005 -0.89425 D23 -3.09622 0.00000 0.00007 -0.00019 -0.00012 -3.09634 D24 1.13188 -0.00001 0.00002 -0.00015 -0.00013 1.13175 D25 1.22743 0.00000 0.00016 -0.00019 -0.00002 1.22741 D26 -0.97459 0.00000 0.00010 -0.00020 -0.00009 -0.97468 D27 -3.02968 -0.00001 0.00006 -0.00016 -0.00010 -3.02978 D28 -3.03158 0.00001 0.00021 -0.00023 -0.00002 -3.03160 D29 1.04958 0.00000 0.00015 -0.00024 -0.00009 1.04949 D30 -1.00551 -0.00001 0.00010 -0.00020 -0.00010 -1.00560 D31 1.07914 0.00001 0.00018 -0.00019 -0.00001 1.07913 D32 -1.00521 0.00001 0.00018 -0.00018 -0.00001 -1.00522 D33 -3.11492 0.00001 0.00017 -0.00017 0.00000 -3.11492 D34 -1.11176 0.00000 0.00012 -0.00021 -0.00009 -1.11184 D35 3.08708 0.00000 0.00012 -0.00020 -0.00008 3.08700 D36 0.97737 0.00000 0.00011 -0.00018 -0.00007 0.97729 D37 -3.11747 -0.00001 0.00009 -0.00023 -0.00014 -3.11761 D38 1.08137 -0.00001 0.00008 -0.00022 -0.00014 1.08123 D39 -1.02834 -0.00001 0.00008 -0.00021 -0.00013 -1.02847 D40 -1.59315 0.00001 0.00005 -0.00009 -0.00004 -1.59319 D41 0.48554 0.00000 -0.00003 -0.00006 -0.00009 0.48545 D42 2.56121 0.00000 0.00002 -0.00004 -0.00002 2.56119 D43 1.67113 0.00001 0.00058 0.00011 0.00068 1.67182 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-2.615434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5208 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4259 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5215 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4607 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.42 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9641 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7427 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3889 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3727 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6815 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5068 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0934 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8645 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.6637 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.4857 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6666 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0717 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.8953 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8473 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7273 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.888 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0221 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.838 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.2369 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.622 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.9245 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.1828 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.8088 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.8403 -DE/DX = 0.0 ! ! A24 A(12,10,19) 106.082 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.4908 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8734 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8919 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2912 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5027 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7196 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5382 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2882 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.8352 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.8899 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.7016 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.6704 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.2109 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.6193 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.0087 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.7253 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.6832 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.0552 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.4122 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -53.8411 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -176.5782 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.8853 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 68.8614 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.8757 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -59.0401 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.2933 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 61.9695 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.7582 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.0764 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -164.0201 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -51.2335 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -177.4002 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 64.8518 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 70.3267 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.8399 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -173.5879 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -173.6966 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.1368 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -57.6112 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 61.8301 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.5944 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.472 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.6989 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.8766 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 55.9991 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -178.6178 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 61.9578 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.9198 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -91.2808 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 27.8193 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 146.7467 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 95.7488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.819642 -1.687056 -1.861210 2 6 0 2.112325 -1.302981 -0.883465 3 1 0 2.258693 -2.144835 -0.205740 4 1 0 3.057007 -0.773990 -0.991225 5 6 0 1.048753 -0.365598 -0.344417 6 1 0 0.888014 0.456631 -1.046382 7 6 0 -0.270589 -1.071152 -0.071813 8 1 0 -0.112555 -1.829975 0.698667 9 1 0 -0.581524 -1.595413 -0.977780 10 6 0 -1.398571 -0.162268 0.393565 11 1 0 -1.074289 0.453435 1.229797 12 6 0 -2.670380 -0.917025 0.711372 13 1 0 -2.484786 -1.614695 1.526953 14 1 0 -3.011397 -1.485458 -0.154263 15 1 0 -3.461619 -0.233960 1.014477 16 8 0 1.431977 0.192636 0.910407 17 8 0 2.439191 1.167268 0.682230 18 1 0 1.915674 1.976253 0.652418 19 8 0 -1.738110 0.769100 -0.679208 20 8 0 -1.069910 1.883461 -0.610758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090487 0.000000 3 H 1.772825 1.090620 0.000000 4 H 1.766814 1.088057 1.770171 0.000000 5 C 2.154340 1.516722 2.156124 2.149006 0.000000 6 H 2.475331 2.149817 3.058278 2.494394 1.093001 7 C 2.819635 2.528004 2.750999 3.465042 1.520784 8 H 3.210417 2.780459 2.557323 3.743923 2.140341 9 H 2.560165 2.711316 2.994118 3.730124 2.138083 10 C 4.214959 3.906203 4.203013 4.705743 2.564246 11 H 4.744561 4.207776 4.463243 4.848414 2.766997 12 C 5.231771 5.056356 5.161819 5.976810 3.905217 13 H 5.478411 5.200069 5.077782 6.144874 4.189054 14 H 5.127694 5.178567 5.311429 6.167026 4.216049 15 H 6.186500 5.984467 6.153238 6.841561 4.712471 16 O 3.371259 2.432637 2.719009 2.681658 1.425857 17 O 3.872995 2.942851 3.433816 2.636405 2.310194 18 H 4.443802 3.626428 4.223442 3.401182 2.688772 19 O 4.481900 4.377338 4.968865 5.046942 3.027578 20 O 4.760434 4.511585 5.241260 4.923235 3.101280 6 7 8 9 10 6 H 0.000000 7 C 2.150876 0.000000 8 H 3.045472 1.092898 0.000000 9 H 2.524902 1.091927 1.756538 0.000000 10 C 2.772175 1.521510 2.127950 2.145241 0.000000 11 H 3.005268 2.159743 2.533968 3.051883 1.087903 12 C 4.199857 2.529057 2.715899 2.770698 1.512666 13 H 4.721041 2.784629 2.521882 3.145865 2.138686 14 H 4.446683 2.773170 3.041294 2.567986 2.156886 15 H 4.862444 3.473268 3.723336 3.757338 2.155653 16 O 2.048076 2.336804 2.553697 3.288854 2.899153 17 O 2.428838 3.594720 3.936386 4.417324 4.071782 18 H 2.500252 3.819808 4.313145 4.652992 3.952783 19 O 2.670015 2.430858 3.360975 2.649104 1.460676 20 O 2.461520 3.107911 4.052249 3.532108 2.302539 11 12 13 14 15 11 H 0.000000 12 C 2.166664 0.000000 13 H 2.520906 1.089202 0.000000 14 H 3.070394 1.090291 1.766496 0.000000 15 H 2.493636 1.088351 1.767275 1.770565 0.000000 16 O 2.539960 4.254445 4.357478 4.867556 4.913258 17 O 3.626834 5.518409 5.718253 6.119280 6.073992 18 H 3.404735 5.422769 5.746631 6.075377 5.825067 19 O 2.045631 2.376102 3.332739 2.641942 2.616330 20 O 2.330801 3.486008 4.336908 3.915019 3.584010 16 17 18 19 20 16 O 0.000000 17 O 1.420018 0.000000 18 H 1.865961 0.964062 0.000000 19 O 3.592860 4.411563 4.071926 0.000000 20 O 3.381164 3.807695 3.243137 1.301144 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 -1.834952 -1.770026 1.783305 2 6 0 -2.111501 -1.354805 0.813628 3 1 0 -2.239408 -2.174079 0.105191 4 1 0 -3.061521 -0.835379 0.920985 5 6 0 -1.044056 -0.393413 0.327076 6 1 0 -0.902112 0.405512 1.059348 7 6 0 0.284846 -1.081494 0.056248 8 1 0 0.146493 -1.814714 -0.742296 9 1 0 0.581932 -1.634279 0.949822 10 6 0 1.415474 -0.150697 -0.356412 11 1 0 1.103116 0.491036 -1.177476 12 6 0 2.698036 -0.886703 -0.674984 13 1 0 2.532585 -1.557443 -1.517061 14 1 0 3.026255 -1.482091 0.177377 15 1 0 3.490388 -0.189085 -0.939591 16 8 0 -1.407003 0.204710 -0.915336 17 8 0 -2.424764 1.165065 -0.673818 18 1 0 -1.907242 1.975667 -0.606660 19 8 0 1.728409 0.745806 0.753510 20 8 0 1.054317 1.857863 0.709860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2719809 1.0359949 0.8713005 ********************************************************************** 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 -- -19.37594 -19.32503 -19.31256 -19.30972 -10.36059 Alpha occ. eigenvalues -- -10.34679 -10.30577 -10.29658 -10.27803 -1.31032 Alpha occ. eigenvalues -- -1.23844 -1.02396 -0.99650 -0.88940 -0.85395 Alpha occ. eigenvalues -- -0.80561 -0.71765 -0.69790 -0.64081 -0.61508 Alpha occ. eigenvalues -- -0.61111 -0.58816 -0.57624 -0.54889 -0.51915 Alpha occ. eigenvalues -- -0.51328 -0.50305 -0.49466 -0.48858 -0.48076 Alpha occ. eigenvalues -- -0.45613 -0.44692 -0.42372 -0.38339 -0.37141 Alpha occ. eigenvalues -- -0.36844 -0.35812 Alpha virt. eigenvalues -- 0.02804 0.03445 0.03897 0.04157 0.05209 Alpha virt. eigenvalues -- 0.05447 0.05751 0.06853 0.07200 0.08084 Alpha virt. eigenvalues -- 0.08173 0.09762 0.10200 0.10707 0.10964 Alpha virt. eigenvalues -- 0.11488 0.12254 0.12567 0.12791 0.13216 Alpha virt. eigenvalues -- 0.13457 0.14011 0.14377 0.14909 0.15098 Alpha virt. eigenvalues -- 0.15558 0.15976 0.16694 0.17027 0.18559 Alpha virt. eigenvalues -- 0.18823 0.19056 0.19570 0.19604 0.20547 Alpha virt. eigenvalues -- 0.21058 0.21777 0.22214 0.22604 0.22950 Alpha virt. eigenvalues -- 0.23407 0.24224 0.24559 0.24888 0.25526 Alpha virt. eigenvalues -- 0.25812 0.26690 0.27023 0.27506 0.27976 Alpha virt. eigenvalues -- 0.28166 0.29035 0.29218 0.29820 0.30154 Alpha virt. eigenvalues -- 0.30769 0.31383 0.31889 0.32477 0.33201 Alpha virt. eigenvalues -- 0.33699 0.34307 0.34615 0.34871 0.35629 Alpha virt. eigenvalues -- 0.36059 0.36387 0.37072 0.37439 0.38160 Alpha virt. eigenvalues -- 0.38275 0.38769 0.39128 0.39686 0.40557 Alpha virt. eigenvalues -- 0.40895 0.41160 0.41279 0.42026 0.42661 Alpha virt. eigenvalues -- 0.43065 0.43719 0.43887 0.44359 0.44706 Alpha virt. eigenvalues -- 0.44923 0.45251 0.45578 0.46348 0.46931 Alpha virt. eigenvalues -- 0.47257 0.47354 0.48058 0.49321 0.49621 Alpha virt. eigenvalues -- 0.50059 0.50646 0.50939 0.51253 0.51859 Alpha virt. eigenvalues -- 0.52367 0.53563 0.53779 0.54101 0.54692 Alpha virt. eigenvalues -- 0.54945 0.56126 0.56710 0.57940 0.58064 Alpha virt. eigenvalues -- 0.58408 0.59444 0.60124 0.60446 0.61284 Alpha virt. eigenvalues -- 0.62124 0.63033 0.63771 0.64488 0.65463 Alpha virt. eigenvalues -- 0.66036 0.66864 0.68148 0.68920 0.69757 Alpha virt. eigenvalues -- 0.70516 0.70790 0.71544 0.72681 0.73446 Alpha virt. eigenvalues -- 0.73920 0.74448 0.74919 0.75424 0.76871 Alpha virt. eigenvalues -- 0.77005 0.77398 0.77921 0.78822 0.79316 Alpha virt. eigenvalues -- 0.80287 0.81079 0.81258 0.81399 0.82734 Alpha virt. eigenvalues -- 0.82817 0.84433 0.84639 0.84867 0.85441 Alpha virt. eigenvalues -- 0.86470 0.86995 0.87675 0.88758 0.89061 Alpha virt. eigenvalues -- 0.90201 0.90362 0.91076 0.91291 0.92373 Alpha virt. eigenvalues -- 0.92429 0.92982 0.93948 0.94547 0.95501 Alpha virt. eigenvalues -- 0.95823 0.96520 0.96582 0.97490 0.98428 Alpha virt. eigenvalues -- 0.98910 0.99561 0.99928 1.00799 1.01277 Alpha virt. eigenvalues -- 1.02566 1.02996 1.03503 1.04184 1.04402 Alpha virt. eigenvalues -- 1.04671 1.05192 1.06071 1.06254 1.06923 Alpha virt. eigenvalues -- 1.07764 1.08739 1.08858 1.09827 1.10185 Alpha virt. eigenvalues -- 1.10602 1.11645 1.12909 1.13788 1.14283 Alpha virt. eigenvalues -- 1.14623 1.16199 1.16301 1.16573 1.17968 Alpha virt. eigenvalues -- 1.18410 1.19544 1.20333 1.20585 1.20989 Alpha virt. eigenvalues -- 1.21951 1.23529 1.24161 1.24432 1.24982 Alpha virt. eigenvalues -- 1.25700 1.26643 1.27497 1.28300 1.28994 Alpha virt. eigenvalues -- 1.29692 1.30712 1.31795 1.32091 1.32775 Alpha virt. eigenvalues -- 1.34137 1.34608 1.36269 1.37111 1.37832 Alpha virt. eigenvalues -- 1.38356 1.39017 1.40670 1.41677 1.42027 Alpha virt. eigenvalues -- 1.43087 1.43152 1.44071 1.44893 1.45640 Alpha virt. eigenvalues -- 1.46861 1.47893 1.48334 1.48723 1.49735 Alpha virt. eigenvalues -- 1.50266 1.50900 1.51622 1.52673 1.53453 Alpha virt. eigenvalues -- 1.54157 1.55807 1.56284 1.56565 1.57305 Alpha virt. eigenvalues -- 1.57594 1.58285 1.59155 1.60247 1.60417 Alpha virt. eigenvalues -- 1.60983 1.61701 1.62057 1.62636 1.63120 Alpha virt. eigenvalues -- 1.63549 1.64971 1.65833 1.66337 1.66901 Alpha virt. eigenvalues -- 1.68123 1.69207 1.69933 1.71506 1.72337 Alpha virt. eigenvalues -- 1.72814 1.73397 1.74466 1.74675 1.76296 Alpha virt. eigenvalues -- 1.76895 1.77093 1.78091 1.80080 1.80607 Alpha virt. eigenvalues -- 1.80756 1.81830 1.83110 1.84036 1.85044 Alpha virt. eigenvalues -- 1.85717 1.86041 1.87866 1.88863 1.89137 Alpha virt. eigenvalues -- 1.89893 1.91102 1.91349 1.94025 1.94597 Alpha virt. eigenvalues -- 1.95917 1.97251 1.98273 1.98796 2.00033 Alpha virt. eigenvalues -- 2.00821 2.01645 2.03434 2.04281 2.04799 Alpha virt. eigenvalues -- 2.06125 2.06400 2.08179 2.09188 2.10251 Alpha virt. eigenvalues -- 2.10473 2.11123 2.11958 2.12164 2.13483 Alpha virt. eigenvalues -- 2.15376 2.15746 2.16614 2.18953 2.19296 Alpha virt. eigenvalues -- 2.21567 2.22379 2.22862 2.23096 2.24836 Alpha virt. eigenvalues -- 2.25349 2.26820 2.28338 2.29407 2.31240 Alpha virt. eigenvalues -- 2.32474 2.33253 2.35626 2.36195 2.37748 Alpha virt. eigenvalues -- 2.38559 2.39906 2.40844 2.42386 2.43005 Alpha virt. eigenvalues -- 2.44410 2.45341 2.47056 2.48722 2.49518 Alpha virt. eigenvalues -- 2.50488 2.52498 2.53835 2.55794 2.56182 Alpha virt. eigenvalues -- 2.57894 2.59895 2.60703 2.62312 2.63913 Alpha virt. eigenvalues -- 2.65741 2.68363 2.68585 2.70372 2.70577 Alpha virt. eigenvalues -- 2.72559 2.73451 2.76222 2.77669 2.79401 Alpha virt. eigenvalues -- 2.82231 2.83882 2.86475 2.86783 2.88658 Alpha virt. eigenvalues -- 2.90332 2.92193 2.94732 2.97209 2.97413 Alpha virt. eigenvalues -- 3.00457 3.03573 3.04094 3.05457 3.07680 Alpha virt. eigenvalues -- 3.10716 3.14457 3.15644 3.16975 3.19964 Alpha virt. eigenvalues -- 3.21734 3.24282 3.26077 3.26751 3.28861 Alpha virt. eigenvalues -- 3.29443 3.30927 3.32772 3.33058 3.35427 Alpha virt. eigenvalues -- 3.36057 3.36790 3.38790 3.40345 3.42733 Alpha virt. eigenvalues -- 3.43770 3.44832 3.46270 3.46966 3.48373 Alpha virt. eigenvalues -- 3.48915 3.50028 3.50351 3.52781 3.53251 Alpha virt. eigenvalues -- 3.54492 3.55443 3.58062 3.58588 3.60464 Alpha virt. eigenvalues -- 3.61162 3.62286 3.63202 3.63266 3.65197 Alpha virt. eigenvalues -- 3.67149 3.68866 3.69499 3.71665 3.72321 Alpha virt. eigenvalues -- 3.74037 3.75899 3.75998 3.76616 3.77861 Alpha virt. eigenvalues -- 3.81266 3.82550 3.82752 3.83746 3.84844 Alpha virt. eigenvalues -- 3.88677 3.89018 3.90829 3.93535 3.94047 Alpha virt. eigenvalues -- 3.94770 3.96955 3.98133 3.99374 3.99697 Alpha virt. eigenvalues -- 4.02661 4.03101 4.04497 4.05259 4.06614 Alpha virt. eigenvalues -- 4.07550 4.08999 4.10423 4.11289 4.11890 Alpha virt. eigenvalues -- 4.12894 4.13881 4.14555 4.15724 4.17591 Alpha virt. eigenvalues -- 4.19295 4.20507 4.23417 4.23929 4.24961 Alpha virt. eigenvalues -- 4.26187 4.29093 4.30496 4.31848 4.34576 Alpha virt. eigenvalues -- 4.36751 4.38815 4.39861 4.41385 4.41842 Alpha virt. eigenvalues -- 4.44550 4.44931 4.46035 4.47156 4.48233 Alpha virt. eigenvalues -- 4.50760 4.52687 4.54544 4.56727 4.57024 Alpha virt. eigenvalues -- 4.58795 4.59770 4.60191 4.61097 4.61873 Alpha virt. eigenvalues -- 4.62672 4.64372 4.68065 4.68760 4.70419 Alpha virt. eigenvalues -- 4.72025 4.73172 4.73567 4.76415 4.79178 Alpha virt. eigenvalues -- 4.81176 4.82938 4.84037 4.87089 4.89792 Alpha virt. eigenvalues -- 4.90613 4.91528 4.93215 4.97243 4.99195 Alpha virt. eigenvalues -- 5.00556 5.01104 5.03211 5.04764 5.05716 Alpha virt. eigenvalues -- 5.06782 5.07930 5.09616 5.12267 5.13097 Alpha virt. eigenvalues -- 5.14320 5.14703 5.16287 5.16700 5.19103 Alpha virt. eigenvalues -- 5.21722 5.22126 5.23180 5.25149 5.27097 Alpha virt. eigenvalues -- 5.27650 5.29576 5.31199 5.33329 5.34001 Alpha virt. eigenvalues -- 5.37569 5.40375 5.43269 5.43768 5.46891 Alpha virt. eigenvalues -- 5.48379 5.52024 5.53283 5.56054 5.57179 Alpha virt. eigenvalues -- 5.60742 5.63571 5.66653 5.68983 5.71259 Alpha virt. eigenvalues -- 5.76535 5.79664 5.83286 5.83727 5.87217 Alpha virt. eigenvalues -- 5.87562 5.90609 5.93190 5.93559 5.95982 Alpha virt. eigenvalues -- 5.96466 6.02108 6.06564 6.07742 6.11293 Alpha virt. eigenvalues -- 6.14061 6.19985 6.23749 6.28300 6.28536 Alpha virt. eigenvalues -- 6.31073 6.33043 6.37087 6.41980 6.44844 Alpha virt. eigenvalues -- 6.46407 6.49804 6.50434 6.51195 6.54320 Alpha virt. eigenvalues -- 6.55977 6.57205 6.61062 6.62177 6.63979 Alpha virt. eigenvalues -- 6.66113 6.68100 6.70259 6.74509 6.77166 Alpha virt. eigenvalues -- 6.81014 6.82093 6.83265 6.90366 6.91471 Alpha virt. eigenvalues -- 6.94653 6.95822 6.98539 7.03153 7.04328 Alpha virt. eigenvalues -- 7.04410 7.09547 7.13235 7.15739 7.17660 Alpha virt. eigenvalues -- 7.20511 7.24472 7.27487 7.30144 7.36750 Alpha virt. eigenvalues -- 7.39199 7.46327 7.49588 7.66572 7.74422 Alpha virt. eigenvalues -- 7.80849 7.81902 7.92076 8.24725 8.33725 Alpha virt. eigenvalues -- 8.38725 13.70254 15.07434 15.23738 15.57036 Alpha virt. eigenvalues -- 17.37842 17.60396 17.76626 18.08034 19.07502 Beta occ. eigenvalues -- -19.36676 -19.31257 -19.30972 -19.30842 -10.36090 Beta occ. eigenvalues -- -10.34677 -10.30548 -10.29650 -10.27800 -1.28174 Beta occ. eigenvalues -- -1.23843 -1.02313 -0.97209 -0.87989 -0.84562 Beta occ. eigenvalues -- -0.80486 -0.71307 -0.69580 -0.63409 -0.60552 Beta occ. eigenvalues -- -0.58930 -0.58526 -0.55969 -0.53387 -0.51195 Beta occ. eigenvalues -- -0.50441 -0.49449 -0.49412 -0.48468 -0.47158 Beta occ. eigenvalues -- -0.45316 -0.43646 -0.42010 -0.38313 -0.36243 Beta occ. eigenvalues -- -0.35123 Beta virt. eigenvalues -- -0.03473 0.02811 0.03459 0.03930 0.04159 Beta virt. eigenvalues -- 0.05218 0.05480 0.05773 0.06840 0.07218 Beta virt. eigenvalues -- 0.08088 0.08172 0.09856 0.10228 0.10733 Beta virt. eigenvalues -- 0.10979 0.11534 0.12303 0.12615 0.12824 Beta virt. eigenvalues -- 0.13284 0.13545 0.14024 0.14420 0.15136 Beta virt. eigenvalues -- 0.15150 0.15623 0.15995 0.16760 0.17113 Beta virt. eigenvalues -- 0.18730 0.18951 0.19120 0.19607 0.19638 Beta virt. eigenvalues -- 0.20597 0.21313 0.21784 0.22297 0.22654 Beta virt. eigenvalues -- 0.23128 0.23792 0.24253 0.24610 0.25058 Beta virt. eigenvalues -- 0.25650 0.25914 0.26719 0.27159 0.27533 Beta virt. eigenvalues -- 0.27996 0.28452 0.29044 0.29326 0.29823 Beta virt. eigenvalues -- 0.30208 0.30906 0.31433 0.31957 0.32580 Beta virt. eigenvalues -- 0.33316 0.33789 0.34338 0.34670 0.34898 Beta virt. eigenvalues -- 0.35733 0.36091 0.36422 0.37091 0.37466 Beta virt. eigenvalues -- 0.38177 0.38311 0.38799 0.39165 0.39765 Beta virt. eigenvalues -- 0.40660 0.40911 0.41169 0.41323 0.42049 Beta virt. eigenvalues -- 0.42707 0.43100 0.43737 0.43901 0.44389 Beta virt. eigenvalues -- 0.44821 0.44954 0.45266 0.45606 0.46450 Beta virt. eigenvalues -- 0.46937 0.47283 0.47375 0.48111 0.49327 Beta virt. eigenvalues -- 0.49619 0.50133 0.50666 0.50972 0.51283 Beta virt. eigenvalues -- 0.51905 0.52369 0.53582 0.53806 0.54118 Beta virt. eigenvalues -- 0.54734 0.54961 0.56159 0.56754 0.57986 Beta virt. eigenvalues -- 0.58239 0.58420 0.59494 0.60200 0.60489 Beta virt. eigenvalues -- 0.61318 0.62238 0.63064 0.63818 0.64542 Beta virt. eigenvalues -- 0.65572 0.66095 0.66888 0.68205 0.68958 Beta virt. eigenvalues -- 0.69813 0.70573 0.70845 0.71595 0.72749 Beta virt. eigenvalues -- 0.73501 0.73952 0.74481 0.74992 0.75454 Beta virt. eigenvalues -- 0.76894 0.77054 0.77454 0.77929 0.78903 Beta virt. eigenvalues -- 0.79409 0.80333 0.81223 0.81309 0.81642 Beta virt. eigenvalues -- 0.82832 0.82891 0.84458 0.84778 0.84967 Beta virt. eigenvalues -- 0.85520 0.86573 0.87277 0.87796 0.88787 Beta virt. eigenvalues -- 0.89237 0.90286 0.90435 0.91087 0.91356 Beta virt. eigenvalues -- 0.92422 0.92509 0.93047 0.94065 0.94621 Beta virt. eigenvalues -- 0.95563 0.95892 0.96574 0.96665 0.97542 Beta virt. eigenvalues -- 0.98524 0.99022 0.99628 0.99958 1.00942 Beta virt. eigenvalues -- 1.01349 1.02636 1.03014 1.03583 1.04225 Beta virt. eigenvalues -- 1.04496 1.04729 1.05249 1.06112 1.06366 Beta virt. eigenvalues -- 1.07077 1.07841 1.08804 1.08931 1.09890 Beta virt. eigenvalues -- 1.10270 1.10631 1.11720 1.12962 1.13811 Beta virt. eigenvalues -- 1.14377 1.14653 1.16273 1.16354 1.16647 Beta virt. eigenvalues -- 1.18011 1.18501 1.19600 1.20394 1.20620 Beta virt. eigenvalues -- 1.21065 1.22002 1.23586 1.24246 1.24447 Beta virt. eigenvalues -- 1.25065 1.25839 1.26683 1.27553 1.28476 Beta virt. eigenvalues -- 1.29054 1.29827 1.30760 1.31875 1.32252 Beta virt. eigenvalues -- 1.32815 1.34161 1.34631 1.36297 1.37216 Beta virt. eigenvalues -- 1.37947 1.38376 1.39071 1.40783 1.41737 Beta virt. eigenvalues -- 1.42102 1.43233 1.43282 1.44109 1.44925 Beta virt. eigenvalues -- 1.45757 1.47135 1.48001 1.48365 1.48767 Beta virt. eigenvalues -- 1.49817 1.50325 1.50960 1.51718 1.52730 Beta virt. eigenvalues -- 1.53514 1.54192 1.55859 1.56316 1.56596 Beta virt. eigenvalues -- 1.57381 1.57655 1.58394 1.59168 1.60361 Beta virt. eigenvalues -- 1.60445 1.61056 1.61759 1.62089 1.62701 Beta virt. eigenvalues -- 1.63174 1.63588 1.65063 1.65890 1.66389 Beta virt. eigenvalues -- 1.66950 1.68157 1.69239 1.69975 1.71599 Beta virt. eigenvalues -- 1.72391 1.72861 1.73513 1.74639 1.74762 Beta virt. eigenvalues -- 1.76387 1.76981 1.77174 1.78176 1.80120 Beta virt. eigenvalues -- 1.80712 1.80785 1.81902 1.83181 1.84100 Beta virt. eigenvalues -- 1.85105 1.85819 1.86126 1.87909 1.89057 Beta virt. eigenvalues -- 1.89204 1.89961 1.91157 1.91467 1.94106 Beta virt. eigenvalues -- 1.94843 1.95973 1.97362 1.98457 1.98979 Beta virt. eigenvalues -- 2.00400 2.00945 2.01784 2.03565 2.04451 Beta virt. eigenvalues -- 2.04909 2.06297 2.06658 2.08405 2.09342 Beta virt. eigenvalues -- 2.10502 2.10695 2.11232 2.12046 2.12313 Beta virt. eigenvalues -- 2.14084 2.15561 2.16165 2.16938 2.19200 Beta virt. eigenvalues -- 2.19822 2.21929 2.22716 2.23018 2.23662 Beta virt. eigenvalues -- 2.25217 2.25702 2.27181 2.28582 2.29835 Beta virt. eigenvalues -- 2.31626 2.32862 2.33343 2.35898 2.36388 Beta virt. eigenvalues -- 2.38298 2.38992 2.39999 2.41128 2.42567 Beta virt. eigenvalues -- 2.43302 2.44559 2.45937 2.47230 2.48854 Beta virt. eigenvalues -- 2.50023 2.50650 2.52838 2.54048 2.56012 Beta virt. eigenvalues -- 2.56517 2.58199 2.60163 2.60999 2.62573 Beta virt. eigenvalues -- 2.64100 2.65828 2.68433 2.68869 2.70545 Beta virt. eigenvalues -- 2.70731 2.72974 2.73556 2.76335 2.78024 Beta virt. eigenvalues -- 2.79600 2.82594 2.84278 2.86646 2.87125 Beta virt. eigenvalues -- 2.89014 2.90527 2.92532 2.94989 2.97414 Beta virt. eigenvalues -- 2.97603 3.00607 3.03850 3.04584 3.05597 Beta virt. eigenvalues -- 3.07976 3.10772 3.14486 3.15722 3.17100 Beta virt. eigenvalues -- 3.20477 3.21788 3.24439 3.26194 3.27180 Beta virt. eigenvalues -- 3.29058 3.29620 3.31106 3.33071 3.33700 Beta virt. eigenvalues -- 3.35798 3.36116 3.36911 3.38937 3.40690 Beta virt. eigenvalues -- 3.42816 3.43840 3.45018 3.46329 3.47030 Beta virt. eigenvalues -- 3.48440 3.48947 3.50073 3.50415 3.52868 Beta virt. eigenvalues -- 3.53344 3.54545 3.55553 3.58103 3.58643 Beta virt. eigenvalues -- 3.60566 3.61281 3.62307 3.63231 3.63391 Beta virt. eigenvalues -- 3.65246 3.67231 3.68907 3.69614 3.71751 Beta virt. eigenvalues -- 3.72374 3.74095 3.75934 3.76043 3.76656 Beta virt. eigenvalues -- 3.77900 3.81307 3.82607 3.82800 3.83796 Beta virt. eigenvalues -- 3.84874 3.88727 3.89142 3.90940 3.93555 Beta virt. eigenvalues -- 3.94108 3.94815 3.97042 3.98233 3.99440 Beta virt. eigenvalues -- 3.99728 4.02797 4.03181 4.04580 4.05379 Beta virt. eigenvalues -- 4.06683 4.07722 4.09103 4.10485 4.11320 Beta virt. eigenvalues -- 4.11966 4.12941 4.13940 4.14610 4.15771 Beta virt. eigenvalues -- 4.17691 4.19390 4.20644 4.23680 4.24011 Beta virt. eigenvalues -- 4.25276 4.26259 4.29311 4.30638 4.31901 Beta virt. eigenvalues -- 4.34721 4.36885 4.38982 4.40082 4.41413 Beta virt. eigenvalues -- 4.42097 4.44618 4.45020 4.46566 4.47295 Beta virt. eigenvalues -- 4.48585 4.51864 4.52834 4.54631 4.56827 Beta virt. eigenvalues -- 4.57814 4.58931 4.59842 4.60266 4.61156 Beta virt. eigenvalues -- 4.61989 4.62853 4.64826 4.68375 4.69036 Beta virt. eigenvalues -- 4.70753 4.72193 4.73597 4.74475 4.76710 Beta virt. eigenvalues -- 4.79315 4.81236 4.83415 4.84197 4.87173 Beta virt. eigenvalues -- 4.90025 4.90739 4.91727 4.93475 4.97446 Beta virt. eigenvalues -- 4.99263 5.00620 5.01233 5.03295 5.04825 Beta virt. eigenvalues -- 5.05807 5.06831 5.08038 5.09678 5.12326 Beta virt. eigenvalues -- 5.13205 5.14445 5.14763 5.16346 5.16819 Beta virt. eigenvalues -- 5.19184 5.21769 5.22296 5.23263 5.25246 Beta virt. eigenvalues -- 5.27118 5.27718 5.29657 5.31260 5.33413 Beta virt. eigenvalues -- 5.34042 5.37615 5.40444 5.43328 5.43801 Beta virt. eigenvalues -- 5.46993 5.48439 5.52110 5.53310 5.56143 Beta virt. eigenvalues -- 5.57267 5.60786 5.63602 5.66721 5.69178 Beta virt. eigenvalues -- 5.71441 5.76897 5.79885 5.83523 5.83843 Beta virt. eigenvalues -- 5.87584 5.88050 5.90747 5.93613 5.93795 Beta virt. eigenvalues -- 5.96427 5.97721 6.02797 6.06615 6.08339 Beta virt. eigenvalues -- 6.11489 6.14098 6.21903 6.24967 6.28773 Beta virt. eigenvalues -- 6.31428 6.32051 6.34383 6.38826 6.42488 Beta virt. eigenvalues -- 6.45032 6.47572 6.49929 6.51358 6.52109 Beta virt. eigenvalues -- 6.55808 6.56194 6.58090 6.61855 6.63727 Beta virt. eigenvalues -- 6.65148 6.67052 6.68859 6.71006 6.75640 Beta virt. eigenvalues -- 6.77310 6.82029 6.86086 6.87976 6.91092 Beta virt. eigenvalues -- 6.92703 6.94929 6.96665 7.00449 7.04170 Beta virt. eigenvalues -- 7.05048 7.06512 7.10017 7.13987 7.17961 Beta virt. eigenvalues -- 7.19595 7.22215 7.25510 7.29564 7.30757 Beta virt. eigenvalues -- 7.36791 7.40810 7.46821 7.52224 7.66585 Beta virt. eigenvalues -- 7.74437 7.80952 7.82735 7.93405 8.24727 Beta virt. eigenvalues -- 8.34735 8.38750 13.73001 15.07437 15.25189 Beta virt. eigenvalues -- 15.57044 17.37843 17.60423 17.76628 18.08044 Beta virt. eigenvalues -- 19.07524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376049 0.422173 0.003614 -0.010115 -0.006820 -0.006776 2 C 0.422173 6.577207 0.411477 0.435015 -0.535899 -0.171235 3 H 0.003614 0.411477 0.409041 -0.016383 -0.040352 -0.008126 4 H -0.010115 0.435015 -0.016383 0.389254 -0.046874 -0.033740 5 C -0.006820 -0.535899 -0.040352 -0.046874 5.939662 0.316890 6 H -0.006776 -0.171235 -0.008126 -0.033740 0.316890 0.623772 7 C -0.000605 0.136202 0.000716 0.002126 -0.108656 -0.125621 8 H -0.004177 -0.103388 -0.023482 -0.010124 0.019479 0.072117 9 H -0.010378 0.004912 -0.005954 0.008003 -0.002170 -0.046251 10 C 0.003241 -0.075616 -0.005265 -0.004032 0.014210 0.097665 11 H -0.000875 -0.002078 0.000050 0.000055 -0.012824 0.003694 12 C 0.000463 0.005963 0.002320 0.000538 -0.029479 -0.002053 13 H -0.000115 0.001799 0.000759 0.000220 0.001591 -0.002939 14 H 0.000533 0.001679 -0.000014 -0.000068 0.000637 0.002454 15 H 0.000145 0.000213 -0.000058 -0.000027 -0.003032 -0.000553 16 O -0.000991 0.054971 0.009956 0.010377 -0.063584 -0.065913 17 O 0.003157 0.066785 0.007718 -0.018243 -0.172386 0.027770 18 H -0.001000 -0.010777 0.000182 -0.001905 0.002432 0.023601 19 O -0.000736 0.002251 -0.000005 0.000687 0.011460 -0.032905 20 O 0.000911 0.010234 0.000955 -0.000114 0.005830 -0.050507 7 8 9 10 11 12 1 H -0.000605 -0.004177 -0.010378 0.003241 -0.000875 0.000463 2 C 0.136202 -0.103388 0.004912 -0.075616 -0.002078 0.005963 3 H 0.000716 -0.023482 -0.005954 -0.005265 0.000050 0.002320 4 H 0.002126 -0.010124 0.008003 -0.004032 0.000055 0.000538 5 C -0.108656 0.019479 -0.002170 0.014210 -0.012824 -0.029479 6 H -0.125621 0.072117 -0.046251 0.097665 0.003694 -0.002053 7 C 6.085354 0.160595 0.405374 -0.193094 0.014524 0.057672 8 H 0.160595 0.673335 -0.077687 0.113491 -0.024923 -0.014595 9 H 0.405374 -0.077687 0.567146 -0.123520 0.037573 -0.067941 10 C -0.193094 0.113491 -0.123520 5.838717 0.280726 -0.316218 11 H 0.014524 -0.024923 0.037573 0.280726 0.568047 -0.129449 12 C 0.057672 -0.014595 -0.067941 -0.316218 -0.129449 6.346649 13 H 0.017138 -0.023849 0.005675 -0.008894 0.009487 0.377428 14 H -0.024554 0.010050 -0.034471 -0.023358 -0.018693 0.422737 15 H -0.001870 0.001161 -0.006652 -0.047391 -0.029895 0.456928 16 O 0.050226 -0.019785 0.000310 0.003056 -0.033091 -0.005676 17 O -0.022770 -0.006094 -0.002501 -0.002517 0.007550 0.001132 18 H 0.002395 -0.000629 0.000256 -0.000363 0.000388 0.000414 19 O 0.102592 -0.007822 0.025443 -0.076725 -0.113424 0.049232 20 O 0.000009 -0.006708 -0.001057 -0.048671 0.023064 0.001772 13 14 15 16 17 18 1 H -0.000115 0.000533 0.000145 -0.000991 0.003157 -0.001000 2 C 0.001799 0.001679 0.000213 0.054971 0.066785 -0.010777 3 H 0.000759 -0.000014 -0.000058 0.009956 0.007718 0.000182 4 H 0.000220 -0.000068 -0.000027 0.010377 -0.018243 -0.001905 5 C 0.001591 0.000637 -0.003032 -0.063584 -0.172386 0.002432 6 H -0.002939 0.002454 -0.000553 -0.065913 0.027770 0.023601 7 C 0.017138 -0.024554 -0.001870 0.050226 -0.022770 0.002395 8 H -0.023849 0.010050 0.001161 -0.019785 -0.006094 -0.000629 9 H 0.005675 -0.034471 -0.006652 0.000310 -0.002501 0.000256 10 C -0.008894 -0.023358 -0.047391 0.003056 -0.002517 -0.000363 11 H 0.009487 -0.018693 -0.029895 -0.033091 0.007550 0.000388 12 C 0.377428 0.422737 0.456928 -0.005676 0.001132 0.000414 13 H 0.359618 -0.007094 -0.005743 0.000239 0.000041 -0.000009 14 H -0.007094 0.409452 -0.006126 -0.000445 0.000251 -0.000010 15 H -0.005743 -0.006126 0.391367 -0.000656 -0.000074 0.000086 16 O 0.000239 -0.000445 -0.000656 8.717412 -0.194287 0.023138 17 O 0.000041 0.000251 -0.000074 -0.194287 8.463129 0.193394 18 H -0.000009 -0.000010 0.000086 0.023138 0.193394 0.565057 19 O -0.005743 0.018932 0.020180 0.006845 -0.001138 -0.001707 20 O -0.000842 -0.000408 -0.002422 -0.013428 0.002501 0.013137 19 20 1 H -0.000736 0.000911 2 C 0.002251 0.010234 3 H -0.000005 0.000955 4 H 0.000687 -0.000114 5 C 0.011460 0.005830 6 H -0.032905 -0.050507 7 C 0.102592 0.000009 8 H -0.007822 -0.006708 9 H 0.025443 -0.001057 10 C -0.076725 -0.048671 11 H -0.113424 0.023064 12 C 0.049232 0.001772 13 H -0.005743 -0.000842 14 H 0.018932 -0.000408 15 H 0.020180 -0.002422 16 O 0.006845 -0.013428 17 O -0.001138 0.002501 18 H -0.001707 0.013137 19 O 8.570134 -0.306814 20 O -0.306814 8.748962 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001990 0.003899 0.002100 -0.000963 -0.003223 -0.003346 2 C 0.003899 0.033428 0.001727 0.000848 -0.028116 -0.013557 3 H 0.002100 0.001727 0.003799 -0.002144 -0.002173 -0.001509 4 H -0.000963 0.000848 -0.002144 0.000580 -0.001393 0.002091 5 C -0.003223 -0.028116 -0.002173 -0.001393 0.037474 0.014967 6 H -0.003346 -0.013557 -0.001509 0.002091 0.014967 0.008105 7 C 0.002913 0.018489 0.000553 -0.000055 -0.036233 -0.014693 8 H -0.000730 -0.007689 0.000577 0.000107 0.012538 -0.000472 9 H -0.001708 -0.003361 -0.002780 0.000172 0.007033 0.010058 10 C -0.001551 -0.005498 -0.000352 0.000872 0.019102 0.001390 11 H 0.000027 0.001077 0.000137 0.000182 -0.002613 -0.005711 12 C 0.000200 0.000582 0.000081 -0.000043 -0.006820 -0.002945 13 H 0.000024 0.000179 -0.000016 -0.000022 0.000873 0.000499 14 H -0.000003 -0.000047 0.000077 0.000004 -0.000762 -0.000659 15 H 0.000013 0.000119 -0.000039 0.000015 -0.001711 -0.000375 16 O -0.000238 0.000579 -0.000301 0.000091 -0.001779 0.002706 17 O 0.000049 -0.000076 -0.000013 0.000006 -0.000301 -0.000475 18 H 0.000087 0.000407 0.000046 -0.000048 -0.000399 -0.001205 19 O -0.000591 -0.001089 -0.000390 -0.000048 -0.000658 0.014984 20 O 0.000846 0.002610 0.000196 -0.000066 -0.002737 -0.013234 7 8 9 10 11 12 1 H 0.002913 -0.000730 -0.001708 -0.001551 0.000027 0.000200 2 C 0.018489 -0.007689 -0.003361 -0.005498 0.001077 0.000582 3 H 0.000553 0.000577 -0.002780 -0.000352 0.000137 0.000081 4 H -0.000055 0.000107 0.000172 0.000872 0.000182 -0.000043 5 C -0.036233 0.012538 0.007033 0.019102 -0.002613 -0.006820 6 H -0.014693 -0.000472 0.010058 0.001390 -0.005711 -0.002945 7 C 0.045015 0.006275 -0.042419 -0.000799 0.014607 0.020510 8 H 0.006275 -0.006786 0.013364 -0.007230 -0.004467 -0.004019 9 H -0.042419 0.013364 0.012233 0.011959 -0.000052 -0.006976 10 C -0.000799 -0.007230 0.011959 0.048263 -0.002383 -0.043721 11 H 0.014607 -0.004467 -0.000052 -0.002383 0.007782 -0.003298 12 C 0.020510 -0.004019 -0.006976 -0.043721 -0.003298 0.033327 13 H -0.007849 0.001938 0.000562 0.013321 0.001400 -0.008363 14 H 0.006356 -0.002132 0.000803 -0.003816 -0.000339 0.001289 15 H 0.004368 -0.000376 -0.001951 -0.028477 -0.001235 0.017150 16 O -0.002462 0.000145 0.000602 0.000688 0.001159 -0.000399 17 O 0.000672 0.000262 -0.000180 -0.000357 0.000132 0.000143 18 H 0.000920 0.000036 -0.000215 -0.000288 0.000105 0.000224 19 O -0.019082 0.001214 0.012821 -0.046826 -0.002778 0.013409 20 O 0.008627 -0.000076 -0.006580 0.027635 -0.004450 -0.004802 13 14 15 16 17 18 1 H 0.000024 -0.000003 0.000013 -0.000238 0.000049 0.000087 2 C 0.000179 -0.000047 0.000119 0.000579 -0.000076 0.000407 3 H -0.000016 0.000077 -0.000039 -0.000301 -0.000013 0.000046 4 H -0.000022 0.000004 0.000015 0.000091 0.000006 -0.000048 5 C 0.000873 -0.000762 -0.001711 -0.001779 -0.000301 -0.000399 6 H 0.000499 -0.000659 -0.000375 0.002706 -0.000475 -0.001205 7 C -0.007849 0.006356 0.004368 -0.002462 0.000672 0.000920 8 H 0.001938 -0.002132 -0.000376 0.000145 0.000262 0.000036 9 H 0.000562 0.000803 -0.001951 0.000602 -0.000180 -0.000215 10 C 0.013321 -0.003816 -0.028477 0.000688 -0.000357 -0.000288 11 H 0.001400 -0.000339 -0.001235 0.001159 0.000132 0.000105 12 C -0.008363 0.001289 0.017150 -0.000399 0.000143 0.000224 13 H 0.002600 0.000932 -0.004879 0.000005 -0.000019 -0.000028 14 H 0.000932 -0.002891 0.001331 0.000023 0.000022 0.000029 15 H -0.004879 0.001331 0.010142 -0.000089 0.000006 0.000027 16 O 0.000005 0.000023 -0.000089 -0.000163 -0.000354 0.000274 17 O -0.000019 0.000022 0.000006 -0.000354 0.000715 -0.000385 18 H -0.000028 0.000029 0.000027 0.000274 -0.000385 0.000463 19 O -0.001599 -0.000368 0.010650 0.000330 -0.000189 -0.000316 20 O 0.000792 -0.000565 -0.002154 -0.000728 0.000275 0.000447 19 20 1 H -0.000591 0.000846 2 C -0.001089 0.002610 3 H -0.000390 0.000196 4 H -0.000048 -0.000066 5 C -0.000658 -0.002737 6 H 0.014984 -0.013234 7 C -0.019082 0.008627 8 H 0.001214 -0.000076 9 H 0.012821 -0.006580 10 C -0.046826 0.027635 11 H -0.002778 -0.004450 12 C 0.013409 -0.004802 13 H -0.001599 0.000792 14 H -0.000368 -0.000565 15 H 0.010650 -0.002154 16 O 0.000330 -0.000728 17 O -0.000189 0.000275 18 H -0.000316 0.000447 19 O 0.492900 -0.170056 20 O -0.170056 0.857255 Mulliken charges and spin densities: 1 2 1 H 0.232300 -0.000207 2 C -1.231885 0.004510 3 H 0.252853 -0.000426 4 H 0.295351 0.000186 5 C 0.709886 0.003069 6 H 0.378657 -0.003379 7 C -0.557754 0.005710 8 H 0.273034 0.002480 9 H 0.323888 0.003386 10 C 0.574557 -0.018069 11 H 0.420094 -0.000719 12 C -1.157836 0.005531 13 H 0.281235 0.000350 14 H 0.248516 -0.000715 15 H 0.234420 0.002535 16 O -0.478673 0.000088 17 O -0.353418 -0.000066 18 H 0.191921 0.000184 19 O -0.260739 0.302317 20 O -0.376406 0.693235 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.451381 0.004063 5 C 1.088543 -0.000310 7 C 0.039167 0.011576 10 C 0.994651 -0.018788 12 C -0.393665 0.007700 16 O -0.478673 0.000088 17 O -0.161497 0.000118 19 O -0.260739 0.302317 20 O -0.376406 0.693235 Electronic spatial extent (au): = 1430.0735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3601 Y= -1.9976 Z= -0.1419 Tot= 2.4208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3270 YY= -52.6646 ZZ= -56.2075 XY= -3.4503 XZ= -5.9761 YZ= -2.2493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9273 YY= 2.7352 ZZ= -0.8078 XY= -3.4503 XZ= -5.9761 YZ= -2.2493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7506 YYY= 18.0506 ZZZ= 0.1591 XYY= -10.9463 XXY= -0.7387 XXZ= 0.8090 XZZ= 1.8107 YZZ= 0.9416 YYZ= -6.9308 XYZ= -2.9718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1141.9593 YYYY= -438.5115 ZZZZ= -223.8898 XXXY= 4.4956 XXXZ= -10.8457 YYYX= -31.4649 YYYZ= -7.8672 ZZZX= 8.4763 ZZZY= 0.1862 XXYY= -254.4935 XXZZ= -233.3646 YYZZ= -110.6349 XXYZ= -1.3738 YYXZ= 5.9259 ZZXY= -3.6994 N-N= 5.013937613200D+02 E-N=-2.169750515511D+03 KE= 4.950194296780D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.09331 -0.03329 -0.03112 2 C(13) 0.00161 1.81130 0.64632 0.60418 3 H(1) -0.00001 -0.04736 -0.01690 -0.01580 4 H(1) 0.00000 -0.01153 -0.00412 -0.00385 5 C(13) 0.00010 0.11591 0.04136 0.03866 6 H(1) 0.00051 2.27233 0.81082 0.75797 7 C(13) 0.01182 13.28891 4.74181 4.43270 8 H(1) 0.00135 6.01353 2.14578 2.00590 9 H(1) -0.00001 -0.03414 -0.01218 -0.01139 10 C(13) -0.01014 -11.39453 -4.06585 -3.80081 11 H(1) 0.00128 5.70231 2.03472 1.90208 12 C(13) 0.00323 3.63259 1.29620 1.21170 13 H(1) 0.00015 0.68529 0.24453 0.22859 14 H(1) -0.00012 -0.53474 -0.19081 -0.17837 15 H(1) -0.00010 -0.44745 -0.15966 -0.14925 16 O(17) -0.00041 0.24693 0.08811 0.08237 17 O(17) -0.00006 0.03521 0.01256 0.01174 18 H(1) 0.00000 0.00362 0.00129 0.00121 19 O(17) 0.04248 -25.75197 -9.18894 -8.58993 20 O(17) 0.04026 -24.40489 -8.70827 -8.14059 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000508 0.000616 -0.001124 2 Atom 0.002268 0.000096 -0.002364 3 Atom 0.000568 0.000579 -0.001146 4 Atom 0.001748 -0.000394 -0.001354 5 Atom 0.002642 0.002429 -0.005070 6 Atom 0.010126 -0.000566 -0.009561 7 Atom 0.005576 0.008895 -0.014471 8 Atom -0.002239 0.002862 -0.000623 9 Atom -0.004334 0.008320 -0.003987 10 Atom -0.004287 0.004625 -0.000338 11 Atom -0.009052 -0.003940 0.012992 12 Atom -0.002742 0.006062 -0.003320 13 Atom -0.001889 0.001449 0.000440 14 Atom -0.001114 0.004836 -0.003722 15 Atom 0.001954 -0.001652 -0.000302 16 Atom 0.002744 -0.001510 -0.001234 17 Atom 0.003415 -0.002121 -0.001294 18 Atom 0.004988 -0.003323 -0.001665 19 Atom 0.515471 -0.404285 -0.111187 20 Atom 0.983718 -0.714709 -0.269009 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002073 -0.000773 -0.000844 2 Atom 0.003628 -0.000917 -0.000607 3 Atom 0.001692 0.000255 0.000398 4 Atom 0.001427 -0.000176 -0.000044 5 Atom 0.008173 0.003238 0.003637 6 Atom 0.011086 -0.002405 -0.000593 7 Atom 0.020327 0.002622 0.003606 8 Atom 0.002198 0.000832 0.003774 9 Atom 0.003999 -0.000309 -0.002222 10 Atom 0.002986 0.000638 0.013836 11 Atom 0.000973 0.003687 0.011923 12 Atom -0.008323 -0.004566 0.007611 13 Atom -0.001495 -0.001143 0.003424 14 Atom -0.005288 -0.001136 0.001739 15 Atom -0.004338 -0.005761 0.003812 16 Atom 0.002438 0.003560 0.001768 17 Atom 0.000968 0.002432 0.000352 18 Atom -0.000909 0.003961 -0.000450 19 Atom 0.799881 -0.982217 -0.526569 20 Atom 1.412126 -1.718799 -0.976617 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0015 -0.814 -0.290 -0.272 -0.5913 0.7175 0.3682 1 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 0.4482 -0.0872 0.8897 Bcc 0.0030 1.577 0.563 0.526 0.6704 0.6911 -0.2700 Baa -0.0026 -0.354 -0.126 -0.118 -0.5801 0.6656 -0.4695 2 C(13) Bbb -0.0025 -0.335 -0.119 -0.112 -0.1805 0.4570 0.8709 Bcc 0.0051 0.688 0.246 0.230 0.7943 0.5900 -0.1450 Baa -0.0013 -0.679 -0.242 -0.226 0.3086 -0.4609 0.8321 3 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 0.6472 -0.5393 -0.5388 Bcc 0.0023 1.241 0.443 0.414 0.6970 0.7048 0.1319 Baa -0.0014 -0.730 -0.260 -0.244 0.1084 -0.1147 0.9875 4 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 -0.4352 0.8876 0.1509 Bcc 0.0025 1.318 0.470 0.440 0.8938 0.4461 -0.0463 Baa -0.0065 -0.879 -0.313 -0.293 0.0386 -0.4052 0.9134 5 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 0.7309 -0.6118 -0.3023 Bcc 0.0121 1.622 0.579 0.541 0.6813 0.6793 0.2726 Baa -0.0100 -5.340 -1.905 -1.781 0.2283 -0.2083 0.9511 6 H(1) Bbb -0.0073 -3.887 -1.387 -1.297 -0.4834 0.8237 0.2964 Bcc 0.0173 9.227 3.292 3.078 0.8451 0.5275 -0.0873 Baa -0.0151 -2.022 -0.722 -0.675 0.1234 -0.2493 0.9605 7 C(13) Bbb -0.0130 -1.747 -0.624 -0.583 0.7291 -0.6338 -0.2582 Bcc 0.0281 3.770 1.345 1.257 0.6731 0.7322 0.1035 Baa -0.0034 -1.833 -0.654 -0.611 0.6263 -0.5498 0.5527 8 H(1) Bbb -0.0025 -1.329 -0.474 -0.443 0.7306 0.1667 -0.6621 Bcc 0.0059 3.162 1.128 1.055 0.2719 0.8185 0.5062 Baa -0.0056 -2.974 -1.061 -0.992 0.9200 -0.3043 -0.2469 9 H(1) Bbb -0.0043 -2.274 -0.811 -0.758 0.2827 0.0789 0.9560 Bcc 0.0098 5.247 1.872 1.750 0.2714 0.9493 -0.1586 Baa -0.0122 -1.634 -0.583 -0.545 0.1836 -0.6440 0.7426 10 C(13) Bbb -0.0044 -0.587 -0.209 -0.196 0.9745 0.0202 -0.2234 Bcc 0.0166 2.221 0.793 0.741 0.1289 0.7647 0.6313 Baa -0.0107 -5.700 -2.034 -1.901 0.5769 0.6899 -0.4373 11 H(1) Bbb -0.0089 -4.775 -1.704 -1.593 0.8066 -0.5656 0.1718 Bcc 0.0196 10.475 3.738 3.494 0.1288 0.4518 0.8828 Baa -0.0078 -1.041 -0.371 -0.347 0.8398 0.5394 -0.0610 12 C(13) Bbb -0.0075 -1.013 -0.361 -0.338 0.2792 -0.3329 0.9007 Bcc 0.0153 2.054 0.733 0.685 -0.4655 0.7735 0.4302 Baa -0.0026 -1.378 -0.492 -0.460 0.5055 0.6597 -0.5561 13 H(1) Bbb -0.0023 -1.249 -0.446 -0.417 0.8208 -0.1691 0.5456 Bcc 0.0049 2.627 0.938 0.876 -0.2659 0.7323 0.6270 Baa -0.0043 -2.274 -0.812 -0.759 0.7959 0.3711 0.4784 14 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 -0.3434 -0.3741 0.8615 Bcc 0.0083 4.421 1.578 1.475 -0.4987 0.8499 0.1703 Baa -0.0051 -2.721 -0.971 -0.908 0.4957 -0.2839 0.8208 15 H(1) Bbb -0.0045 -2.425 -0.865 -0.809 0.5354 0.8440 -0.0314 Bcc 0.0096 5.146 1.836 1.717 0.6838 -0.4550 -0.5704 Baa -0.0034 0.248 0.088 0.083 -0.3707 -0.3298 0.8682 16 O(17) Bbb -0.0026 0.188 0.067 0.063 -0.4795 0.8686 0.1252 Bcc 0.0060 -0.436 -0.156 -0.145 0.7954 0.3699 0.4801 Baa -0.0024 0.171 0.061 0.057 -0.4017 0.5422 0.7380 17 O(17) Bbb -0.0022 0.162 0.058 0.054 0.0970 0.8265 -0.5545 Bcc 0.0046 -0.333 -0.119 -0.111 0.9106 0.1512 0.3846 Baa -0.0035 -1.876 -0.670 -0.626 -0.3884 0.2413 0.8893 18 H(1) Bbb -0.0034 -1.823 -0.651 -0.608 0.1890 0.9654 -0.1795 Bcc 0.0069 3.700 1.320 1.234 0.9019 -0.0983 0.4206 Baa -0.8800 63.673 22.720 21.239 -0.6334 0.7001 -0.3297 19 O(17) Bbb -0.7937 57.428 20.492 19.156 0.2328 0.5787 0.7816 Bcc 1.6736 -121.101 -43.212 -40.395 0.7380 0.4183 -0.5295 Baa -1.5136 109.521 39.080 36.532 -0.4553 0.8877 0.0678 20 O(17) Bbb -1.4702 106.382 37.960 35.485 0.4896 0.1861 0.8519 Bcc 2.9838 -215.903 -77.039 -72.017 0.7436 0.4211 -0.5194 --------------------------------------------------------------------------------- 1\1\GINC-NODE368\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.8196422 097,-1.6870555043,-1.8612096731\C,2.1123251393,-1.3029811526,-0.883464 8872\H,2.2586927951,-2.144834706,-0.2057396179\H,3.0570068507,-0.77399 02389,-0.9912246944\C,1.0487534597,-0.3655976676,-0.3444168865\H,0.888 0138802,0.4566307719,-1.0463822124\C,-0.2705892602,-1.071152403,-0.071 8134977\H,-0.1125547502,-1.8299748276,0.6986665197\H,-0.5815239465,-1. 5954126415,-0.977780139\C,-1.3985710309,-0.1622675408,0.3935647699\H,- 1.0742888436,0.4534350272,1.2297971582\C,-2.6703801442,-0.9170249752,0 .7113719493\H,-2.4847864396,-1.61469482,1.5269525831\H,-3.011396927,-1 .4854582132,-0.154263422\H,-3.4616189003,-0.2339601338,1.0144766927\O, 1.4319774354,0.1926361052,0.9104071557\O,2.4391906586,1.1672678723,0.6 822304195\H,1.9156738329,1.9762527718,0.6524180557\O,-1.7381096281,0.7 69099683,-0.6792083963\O,-1.0699103908,1.8834605929,-0.6107578774\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8669426\S2=0.754703\S2-1=0.\S2 A=0.750014\RMSD=5.232e-09\RMSF=1.574e-05\Dipole=-0.5292621,-0.7908566, 0.0393549\Quadrupole=-1.6341798,1.9532793,-0.3190995,2.7237878,-4.3435 84,1.6771243\PG=C01 [X(C5H11O4)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 2 days 0 hours 46 minutes 3.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:43:30 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-r001.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8196422097,-1.6870555043,-1.8612096731 C,0,2.1123251393,-1.3029811526,-0.8834648872 H,0,2.2586927951,-2.144834706,-0.2057396179 H,0,3.0570068507,-0.7739902389,-0.9912246944 C,0,1.0487534597,-0.3655976676,-0.3444168865 H,0,0.8880138802,0.4566307719,-1.0463822124 C,0,-0.2705892602,-1.071152403,-0.0718134977 H,0,-0.1125547502,-1.8299748276,0.6986665197 H,0,-0.5815239465,-1.5954126415,-0.977780139 C,0,-1.3985710309,-0.1622675408,0.3935647699 H,0,-1.0742888436,0.4534350272,1.2297971582 C,0,-2.6703801442,-0.9170249752,0.7113719493 H,0,-2.4847864396,-1.61469482,1.5269525831 H,0,-3.011396927,-1.4854582132,-0.154263422 H,0,-3.4616189003,-0.2339601338,1.0144766927 O,0,1.4319774354,0.1926361052,0.9104071557 O,0,2.4391906586,1.1672678723,0.6822304195 H,0,1.9156738329,1.9762527718,0.6524180557 O,0,-1.7381096281,0.769099683,-0.6792083963 O,0,-1.0699103908,1.8834605929,-0.6107578774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.093 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5208 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4259 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5215 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5127 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4607 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.42 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9641 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3011 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7427 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3889 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3727 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6815 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5068 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0934 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8645 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.6637 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.4857 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6666 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0717 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.8953 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8473 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.7273 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.888 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0221 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.838 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.2369 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.622 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.9245 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.1828 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.8088 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.8403 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 106.082 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.4908 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.8734 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8919 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2912 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.5027 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.7196 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5382 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2882 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.8352 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.8899 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.7016 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.6704 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.2109 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.6193 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.0087 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.7253 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.6832 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.0552 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.4122 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -53.8411 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -176.5782 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -174.8853 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 68.8614 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.8757 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -59.0401 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -175.2933 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 61.9695 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 73.7582 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -47.0764 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -164.0201 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -51.2335 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -177.4002 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 64.8518 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 70.3267 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -55.8399 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -173.5879 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -173.6966 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 60.1368 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -57.6112 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 61.8301 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -57.5944 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -178.472 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -63.6989 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 176.8766 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 55.9991 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -178.6178 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 61.9578 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -58.9198 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -91.2808 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 27.8193 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 146.7467 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 95.7488 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 1.819642 -1.687056 -1.861210 2 6 0 2.112325 -1.302981 -0.883465 3 1 0 2.258693 -2.144835 -0.205740 4 1 0 3.057007 -0.773990 -0.991225 5 6 0 1.048753 -0.365598 -0.344417 6 1 0 0.888014 0.456631 -1.046382 7 6 0 -0.270589 -1.071152 -0.071813 8 1 0 -0.112555 -1.829975 0.698667 9 1 0 -0.581524 -1.595413 -0.977780 10 6 0 -1.398571 -0.162268 0.393565 11 1 0 -1.074289 0.453435 1.229797 12 6 0 -2.670380 -0.917025 0.711372 13 1 0 -2.484786 -1.614695 1.526953 14 1 0 -3.011397 -1.485458 -0.154263 15 1 0 -3.461619 -0.233960 1.014477 16 8 0 1.431977 0.192636 0.910407 17 8 0 2.439191 1.167268 0.682230 18 1 0 1.915674 1.976253 0.652418 19 8 0 -1.738110 0.769100 -0.679208 20 8 0 -1.069910 1.883461 -0.610758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090487 0.000000 3 H 1.772825 1.090620 0.000000 4 H 1.766814 1.088057 1.770171 0.000000 5 C 2.154340 1.516722 2.156124 2.149006 0.000000 6 H 2.475331 2.149817 3.058278 2.494394 1.093001 7 C 2.819635 2.528004 2.750999 3.465042 1.520784 8 H 3.210417 2.780459 2.557323 3.743923 2.140341 9 H 2.560165 2.711316 2.994118 3.730124 2.138083 10 C 4.214959 3.906203 4.203013 4.705743 2.564246 11 H 4.744561 4.207776 4.463243 4.848414 2.766997 12 C 5.231771 5.056356 5.161819 5.976810 3.905217 13 H 5.478411 5.200069 5.077782 6.144874 4.189054 14 H 5.127694 5.178567 5.311429 6.167026 4.216049 15 H 6.186500 5.984467 6.153238 6.841561 4.712471 16 O 3.371259 2.432637 2.719009 2.681658 1.425857 17 O 3.872995 2.942851 3.433816 2.636405 2.310194 18 H 4.443802 3.626428 4.223442 3.401182 2.688772 19 O 4.481900 4.377338 4.968865 5.046942 3.027578 20 O 4.760434 4.511585 5.241260 4.923235 3.101280 6 7 8 9 10 6 H 0.000000 7 C 2.150876 0.000000 8 H 3.045472 1.092898 0.000000 9 H 2.524902 1.091927 1.756538 0.000000 10 C 2.772175 1.521510 2.127950 2.145241 0.000000 11 H 3.005268 2.159743 2.533968 3.051883 1.087903 12 C 4.199857 2.529057 2.715899 2.770698 1.512666 13 H 4.721041 2.784629 2.521882 3.145865 2.138686 14 H 4.446683 2.773170 3.041294 2.567986 2.156886 15 H 4.862444 3.473268 3.723336 3.757338 2.155653 16 O 2.048076 2.336804 2.553697 3.288854 2.899153 17 O 2.428838 3.594720 3.936386 4.417324 4.071782 18 H 2.500252 3.819808 4.313145 4.652992 3.952783 19 O 2.670015 2.430858 3.360975 2.649104 1.460676 20 O 2.461520 3.107911 4.052249 3.532108 2.302539 11 12 13 14 15 11 H 0.000000 12 C 2.166664 0.000000 13 H 2.520906 1.089202 0.000000 14 H 3.070394 1.090291 1.766496 0.000000 15 H 2.493636 1.088351 1.767275 1.770565 0.000000 16 O 2.539960 4.254445 4.357478 4.867556 4.913258 17 O 3.626834 5.518409 5.718253 6.119280 6.073992 18 H 3.404735 5.422769 5.746631 6.075377 5.825067 19 O 2.045631 2.376102 3.332739 2.641942 2.616330 20 O 2.330801 3.486008 4.336908 3.915019 3.584010 16 17 18 19 20 16 O 0.000000 17 O 1.420018 0.000000 18 H 1.865961 0.964062 0.000000 19 O 3.592860 4.411563 4.071926 0.000000 20 O 3.381164 3.807695 3.243137 1.301144 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 -1.834952 -1.770026 1.783305 2 6 0 -2.111501 -1.354805 0.813628 3 1 0 -2.239408 -2.174079 0.105191 4 1 0 -3.061521 -0.835379 0.920985 5 6 0 -1.044056 -0.393413 0.327076 6 1 0 -0.902112 0.405512 1.059348 7 6 0 0.284846 -1.081494 0.056248 8 1 0 0.146493 -1.814714 -0.742296 9 1 0 0.581932 -1.634279 0.949822 10 6 0 1.415474 -0.150697 -0.356412 11 1 0 1.103116 0.491036 -1.177476 12 6 0 2.698036 -0.886703 -0.674984 13 1 0 2.532585 -1.557443 -1.517061 14 1 0 3.026255 -1.482091 0.177377 15 1 0 3.490388 -0.189085 -0.939591 16 8 0 -1.407003 0.204710 -0.915336 17 8 0 -2.424764 1.165065 -0.673818 18 1 0 -1.907242 1.975667 -0.606660 19 8 0 1.728409 0.745806 0.753510 20 8 0 1.054317 1.857863 0.709860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2719809 1.0359949 0.8713005 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 501.4055104223 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 = 501.3937613200 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r001.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) = -497.866942603 A.U. after 1 cycles NFock= 1 Conv=0.45D-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 0.81422486D+02 **** Warning!!: The largest beta MO coefficient is 0.82508868D+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= 6.67D+01 1.60D+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= 7.92D+00 3.86D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.09D-01 1.04D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-02 1.46D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-04 1.25D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-06 9.61D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-08 8.66D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-10 9.16D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-14 8.27D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-15 4.32D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 1.82D-08. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 476 with 63 vectors. Isotropic polarizability for W= 0.000000 83.39 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 -- -19.37594 -19.32503 -19.31256 -19.30972 -10.36059 Alpha occ. eigenvalues -- -10.34680 -10.30577 -10.29658 -10.27803 -1.31032 Alpha occ. eigenvalues -- -1.23844 -1.02396 -0.99650 -0.88940 -0.85395 Alpha occ. eigenvalues -- -0.80561 -0.71765 -0.69790 -0.64081 -0.61508 Alpha occ. eigenvalues -- -0.61111 -0.58816 -0.57624 -0.54889 -0.51915 Alpha occ. eigenvalues -- -0.51328 -0.50305 -0.49466 -0.48858 -0.48076 Alpha occ. eigenvalues -- -0.45613 -0.44692 -0.42372 -0.38339 -0.37141 Alpha occ. eigenvalues -- -0.36845 -0.35812 Alpha virt. eigenvalues -- 0.02804 0.03445 0.03897 0.04157 0.05209 Alpha virt. eigenvalues -- 0.05447 0.05751 0.06853 0.07200 0.08084 Alpha virt. eigenvalues -- 0.08173 0.09762 0.10200 0.10707 0.10964 Alpha virt. eigenvalues -- 0.11488 0.12254 0.12567 0.12791 0.13216 Alpha virt. eigenvalues -- 0.13457 0.14011 0.14377 0.14909 0.15098 Alpha virt. eigenvalues -- 0.15558 0.15976 0.16694 0.17027 0.18559 Alpha virt. eigenvalues -- 0.18823 0.19056 0.19570 0.19604 0.20547 Alpha virt. eigenvalues -- 0.21058 0.21777 0.22214 0.22604 0.22950 Alpha virt. eigenvalues -- 0.23407 0.24224 0.24559 0.24888 0.25526 Alpha virt. eigenvalues -- 0.25812 0.26690 0.27023 0.27506 0.27976 Alpha virt. eigenvalues -- 0.28166 0.29035 0.29218 0.29820 0.30154 Alpha virt. eigenvalues -- 0.30769 0.31383 0.31889 0.32477 0.33201 Alpha virt. eigenvalues -- 0.33699 0.34307 0.34615 0.34871 0.35629 Alpha virt. eigenvalues -- 0.36059 0.36387 0.37072 0.37439 0.38160 Alpha virt. eigenvalues -- 0.38275 0.38769 0.39128 0.39686 0.40557 Alpha virt. eigenvalues -- 0.40895 0.41160 0.41279 0.42026 0.42661 Alpha virt. eigenvalues -- 0.43065 0.43719 0.43887 0.44359 0.44706 Alpha virt. eigenvalues -- 0.44923 0.45251 0.45578 0.46348 0.46931 Alpha virt. eigenvalues -- 0.47257 0.47354 0.48058 0.49321 0.49621 Alpha virt. eigenvalues -- 0.50059 0.50646 0.50939 0.51253 0.51859 Alpha virt. eigenvalues -- 0.52367 0.53563 0.53779 0.54101 0.54692 Alpha virt. eigenvalues -- 0.54945 0.56126 0.56710 0.57940 0.58064 Alpha virt. eigenvalues -- 0.58408 0.59444 0.60124 0.60446 0.61284 Alpha virt. eigenvalues -- 0.62124 0.63033 0.63771 0.64488 0.65463 Alpha virt. eigenvalues -- 0.66036 0.66863 0.68148 0.68920 0.69757 Alpha virt. eigenvalues -- 0.70516 0.70790 0.71544 0.72681 0.73446 Alpha virt. eigenvalues -- 0.73920 0.74448 0.74919 0.75424 0.76871 Alpha virt. eigenvalues -- 0.77005 0.77398 0.77921 0.78822 0.79316 Alpha virt. eigenvalues -- 0.80287 0.81079 0.81258 0.81399 0.82734 Alpha virt. eigenvalues -- 0.82817 0.84433 0.84639 0.84867 0.85441 Alpha virt. eigenvalues -- 0.86470 0.86995 0.87675 0.88758 0.89061 Alpha virt. eigenvalues -- 0.90201 0.90362 0.91076 0.91291 0.92373 Alpha virt. eigenvalues -- 0.92429 0.92982 0.93948 0.94547 0.95501 Alpha virt. eigenvalues -- 0.95823 0.96520 0.96582 0.97490 0.98428 Alpha virt. eigenvalues -- 0.98910 0.99561 0.99928 1.00799 1.01277 Alpha virt. eigenvalues -- 1.02566 1.02996 1.03503 1.04184 1.04402 Alpha virt. eigenvalues -- 1.04671 1.05192 1.06071 1.06254 1.06923 Alpha virt. eigenvalues -- 1.07764 1.08739 1.08858 1.09827 1.10185 Alpha virt. eigenvalues -- 1.10602 1.11645 1.12909 1.13788 1.14283 Alpha virt. eigenvalues -- 1.14623 1.16199 1.16301 1.16573 1.17968 Alpha virt. eigenvalues -- 1.18410 1.19544 1.20333 1.20585 1.20989 Alpha virt. eigenvalues -- 1.21951 1.23529 1.24161 1.24432 1.24982 Alpha virt. eigenvalues -- 1.25700 1.26643 1.27497 1.28300 1.28994 Alpha virt. eigenvalues -- 1.29692 1.30712 1.31795 1.32091 1.32775 Alpha virt. eigenvalues -- 1.34137 1.34608 1.36269 1.37111 1.37832 Alpha virt. eigenvalues -- 1.38356 1.39017 1.40670 1.41677 1.42027 Alpha virt. eigenvalues -- 1.43087 1.43152 1.44071 1.44893 1.45640 Alpha virt. eigenvalues -- 1.46861 1.47893 1.48334 1.48723 1.49735 Alpha virt. eigenvalues -- 1.50266 1.50900 1.51622 1.52673 1.53453 Alpha virt. eigenvalues -- 1.54157 1.55807 1.56284 1.56565 1.57305 Alpha virt. eigenvalues -- 1.57594 1.58285 1.59155 1.60247 1.60417 Alpha virt. eigenvalues -- 1.60983 1.61701 1.62057 1.62636 1.63120 Alpha virt. eigenvalues -- 1.63549 1.64971 1.65833 1.66337 1.66901 Alpha virt. eigenvalues -- 1.68123 1.69207 1.69933 1.71506 1.72337 Alpha virt. eigenvalues -- 1.72814 1.73397 1.74466 1.74675 1.76296 Alpha virt. eigenvalues -- 1.76895 1.77093 1.78091 1.80080 1.80607 Alpha virt. eigenvalues -- 1.80756 1.81830 1.83110 1.84036 1.85044 Alpha virt. eigenvalues -- 1.85717 1.86041 1.87866 1.88863 1.89137 Alpha virt. eigenvalues -- 1.89893 1.91102 1.91349 1.94025 1.94597 Alpha virt. eigenvalues -- 1.95917 1.97251 1.98273 1.98796 2.00033 Alpha virt. eigenvalues -- 2.00821 2.01645 2.03434 2.04281 2.04799 Alpha virt. eigenvalues -- 2.06125 2.06400 2.08179 2.09188 2.10251 Alpha virt. eigenvalues -- 2.10473 2.11123 2.11958 2.12164 2.13483 Alpha virt. eigenvalues -- 2.15376 2.15746 2.16614 2.18953 2.19296 Alpha virt. eigenvalues -- 2.21567 2.22379 2.22862 2.23096 2.24836 Alpha virt. eigenvalues -- 2.25349 2.26820 2.28338 2.29407 2.31240 Alpha virt. eigenvalues -- 2.32474 2.33253 2.35626 2.36195 2.37748 Alpha virt. eigenvalues -- 2.38559 2.39906 2.40844 2.42386 2.43005 Alpha virt. eigenvalues -- 2.44410 2.45341 2.47056 2.48722 2.49518 Alpha virt. eigenvalues -- 2.50488 2.52498 2.53835 2.55794 2.56182 Alpha virt. eigenvalues -- 2.57894 2.59895 2.60703 2.62312 2.63913 Alpha virt. eigenvalues -- 2.65741 2.68363 2.68585 2.70372 2.70577 Alpha virt. eigenvalues -- 2.72559 2.73451 2.76222 2.77669 2.79401 Alpha virt. eigenvalues -- 2.82231 2.83882 2.86475 2.86783 2.88658 Alpha virt. eigenvalues -- 2.90332 2.92193 2.94732 2.97209 2.97413 Alpha virt. eigenvalues -- 3.00457 3.03573 3.04094 3.05457 3.07680 Alpha virt. eigenvalues -- 3.10716 3.14457 3.15644 3.16975 3.19964 Alpha virt. eigenvalues -- 3.21734 3.24282 3.26077 3.26751 3.28861 Alpha virt. eigenvalues -- 3.29443 3.30927 3.32772 3.33058 3.35427 Alpha virt. eigenvalues -- 3.36057 3.36790 3.38790 3.40345 3.42733 Alpha virt. eigenvalues -- 3.43770 3.44832 3.46270 3.46966 3.48373 Alpha virt. eigenvalues -- 3.48915 3.50028 3.50350 3.52781 3.53251 Alpha virt. eigenvalues -- 3.54492 3.55443 3.58062 3.58588 3.60464 Alpha virt. eigenvalues -- 3.61162 3.62286 3.63202 3.63266 3.65197 Alpha virt. eigenvalues -- 3.67149 3.68866 3.69499 3.71665 3.72321 Alpha virt. eigenvalues -- 3.74037 3.75899 3.75998 3.76616 3.77861 Alpha virt. eigenvalues -- 3.81266 3.82550 3.82752 3.83746 3.84844 Alpha virt. eigenvalues -- 3.88677 3.89018 3.90829 3.93535 3.94047 Alpha virt. eigenvalues -- 3.94770 3.96955 3.98133 3.99374 3.99697 Alpha virt. eigenvalues -- 4.02661 4.03101 4.04497 4.05259 4.06614 Alpha virt. eigenvalues -- 4.07550 4.08999 4.10422 4.11289 4.11890 Alpha virt. eigenvalues -- 4.12894 4.13881 4.14555 4.15724 4.17591 Alpha virt. eigenvalues -- 4.19295 4.20507 4.23417 4.23929 4.24961 Alpha virt. eigenvalues -- 4.26187 4.29093 4.30496 4.31848 4.34576 Alpha virt. eigenvalues -- 4.36751 4.38815 4.39861 4.41385 4.41842 Alpha virt. eigenvalues -- 4.44550 4.44931 4.46035 4.47156 4.48233 Alpha virt. eigenvalues -- 4.50760 4.52687 4.54544 4.56727 4.57024 Alpha virt. eigenvalues -- 4.58795 4.59770 4.60191 4.61097 4.61873 Alpha virt. eigenvalues -- 4.62672 4.64372 4.68065 4.68760 4.70419 Alpha virt. eigenvalues -- 4.72025 4.73172 4.73567 4.76415 4.79178 Alpha virt. eigenvalues -- 4.81176 4.82938 4.84037 4.87089 4.89792 Alpha virt. eigenvalues -- 4.90613 4.91528 4.93215 4.97243 4.99195 Alpha virt. eigenvalues -- 5.00556 5.01104 5.03211 5.04764 5.05716 Alpha virt. eigenvalues -- 5.06782 5.07930 5.09616 5.12267 5.13097 Alpha virt. eigenvalues -- 5.14320 5.14703 5.16287 5.16700 5.19103 Alpha virt. eigenvalues -- 5.21722 5.22126 5.23180 5.25149 5.27097 Alpha virt. eigenvalues -- 5.27650 5.29576 5.31199 5.33329 5.34001 Alpha virt. eigenvalues -- 5.37569 5.40375 5.43269 5.43768 5.46891 Alpha virt. eigenvalues -- 5.48379 5.52024 5.53283 5.56054 5.57179 Alpha virt. eigenvalues -- 5.60742 5.63571 5.66653 5.68983 5.71259 Alpha virt. eigenvalues -- 5.76535 5.79664 5.83286 5.83727 5.87217 Alpha virt. eigenvalues -- 5.87562 5.90609 5.93190 5.93559 5.95982 Alpha virt. eigenvalues -- 5.96466 6.02108 6.06564 6.07742 6.11293 Alpha virt. eigenvalues -- 6.14061 6.19985 6.23749 6.28300 6.28536 Alpha virt. eigenvalues -- 6.31073 6.33043 6.37087 6.41980 6.44844 Alpha virt. eigenvalues -- 6.46407 6.49804 6.50434 6.51195 6.54320 Alpha virt. eigenvalues -- 6.55977 6.57205 6.61062 6.62177 6.63979 Alpha virt. eigenvalues -- 6.66113 6.68100 6.70259 6.74509 6.77166 Alpha virt. eigenvalues -- 6.81014 6.82093 6.83265 6.90366 6.91471 Alpha virt. eigenvalues -- 6.94653 6.95822 6.98539 7.03153 7.04328 Alpha virt. eigenvalues -- 7.04410 7.09547 7.13235 7.15739 7.17660 Alpha virt. eigenvalues -- 7.20511 7.24472 7.27487 7.30144 7.36750 Alpha virt. eigenvalues -- 7.39199 7.46327 7.49588 7.66572 7.74422 Alpha virt. eigenvalues -- 7.80849 7.81902 7.92076 8.24725 8.33725 Alpha virt. eigenvalues -- 8.38725 13.70254 15.07434 15.23738 15.57036 Alpha virt. eigenvalues -- 17.37842 17.60396 17.76626 18.08034 19.07502 Beta occ. eigenvalues -- -19.36676 -19.31257 -19.30972 -19.30842 -10.36090 Beta occ. eigenvalues -- -10.34677 -10.30548 -10.29650 -10.27800 -1.28174 Beta occ. eigenvalues -- -1.23843 -1.02313 -0.97209 -0.87989 -0.84562 Beta occ. eigenvalues -- -0.80486 -0.71307 -0.69580 -0.63409 -0.60552 Beta occ. eigenvalues -- -0.58930 -0.58526 -0.55969 -0.53387 -0.51195 Beta occ. eigenvalues -- -0.50441 -0.49449 -0.49412 -0.48468 -0.47158 Beta occ. eigenvalues -- -0.45316 -0.43646 -0.42010 -0.38313 -0.36243 Beta occ. eigenvalues -- -0.35123 Beta virt. eigenvalues -- -0.03473 0.02811 0.03459 0.03930 0.04159 Beta virt. eigenvalues -- 0.05218 0.05480 0.05773 0.06840 0.07218 Beta virt. eigenvalues -- 0.08088 0.08172 0.09856 0.10228 0.10733 Beta virt. eigenvalues -- 0.10979 0.11534 0.12303 0.12615 0.12824 Beta virt. eigenvalues -- 0.13284 0.13545 0.14024 0.14420 0.15136 Beta virt. eigenvalues -- 0.15150 0.15623 0.15995 0.16760 0.17113 Beta virt. eigenvalues -- 0.18730 0.18951 0.19120 0.19607 0.19638 Beta virt. eigenvalues -- 0.20597 0.21313 0.21784 0.22297 0.22654 Beta virt. eigenvalues -- 0.23128 0.23792 0.24253 0.24610 0.25058 Beta virt. eigenvalues -- 0.25650 0.25914 0.26719 0.27159 0.27533 Beta virt. eigenvalues -- 0.27996 0.28452 0.29044 0.29326 0.29823 Beta virt. eigenvalues -- 0.30208 0.30906 0.31433 0.31957 0.32580 Beta virt. eigenvalues -- 0.33316 0.33789 0.34338 0.34670 0.34898 Beta virt. eigenvalues -- 0.35733 0.36091 0.36422 0.37091 0.37466 Beta virt. eigenvalues -- 0.38177 0.38311 0.38799 0.39165 0.39765 Beta virt. eigenvalues -- 0.40660 0.40911 0.41169 0.41323 0.42049 Beta virt. eigenvalues -- 0.42707 0.43100 0.43737 0.43901 0.44389 Beta virt. eigenvalues -- 0.44821 0.44954 0.45266 0.45606 0.46450 Beta virt. eigenvalues -- 0.46937 0.47283 0.47375 0.48111 0.49327 Beta virt. eigenvalues -- 0.49619 0.50133 0.50666 0.50972 0.51283 Beta virt. eigenvalues -- 0.51905 0.52369 0.53582 0.53806 0.54118 Beta virt. eigenvalues -- 0.54734 0.54961 0.56159 0.56754 0.57986 Beta virt. eigenvalues -- 0.58239 0.58420 0.59494 0.60200 0.60489 Beta virt. eigenvalues -- 0.61318 0.62238 0.63064 0.63818 0.64542 Beta virt. eigenvalues -- 0.65572 0.66095 0.66888 0.68205 0.68958 Beta virt. eigenvalues -- 0.69813 0.70573 0.70845 0.71595 0.72749 Beta virt. eigenvalues -- 0.73501 0.73952 0.74481 0.74992 0.75454 Beta virt. eigenvalues -- 0.76894 0.77054 0.77454 0.77929 0.78903 Beta virt. eigenvalues -- 0.79409 0.80333 0.81223 0.81309 0.81642 Beta virt. eigenvalues -- 0.82832 0.82891 0.84458 0.84778 0.84967 Beta virt. eigenvalues -- 0.85520 0.86573 0.87277 0.87796 0.88787 Beta virt. eigenvalues -- 0.89237 0.90286 0.90435 0.91087 0.91356 Beta virt. eigenvalues -- 0.92422 0.92509 0.93047 0.94065 0.94621 Beta virt. eigenvalues -- 0.95563 0.95892 0.96574 0.96665 0.97542 Beta virt. eigenvalues -- 0.98524 0.99022 0.99628 0.99958 1.00942 Beta virt. eigenvalues -- 1.01349 1.02636 1.03014 1.03583 1.04225 Beta virt. eigenvalues -- 1.04496 1.04729 1.05249 1.06112 1.06366 Beta virt. eigenvalues -- 1.07077 1.07841 1.08804 1.08931 1.09890 Beta virt. eigenvalues -- 1.10270 1.10631 1.11720 1.12962 1.13811 Beta virt. eigenvalues -- 1.14377 1.14653 1.16273 1.16354 1.16647 Beta virt. eigenvalues -- 1.18011 1.18501 1.19600 1.20394 1.20620 Beta virt. eigenvalues -- 1.21065 1.22002 1.23585 1.24246 1.24447 Beta virt. eigenvalues -- 1.25065 1.25839 1.26683 1.27553 1.28476 Beta virt. eigenvalues -- 1.29054 1.29827 1.30760 1.31875 1.32252 Beta virt. eigenvalues -- 1.32815 1.34161 1.34631 1.36297 1.37216 Beta virt. eigenvalues -- 1.37947 1.38376 1.39071 1.40783 1.41737 Beta virt. eigenvalues -- 1.42102 1.43233 1.43282 1.44109 1.44925 Beta virt. eigenvalues -- 1.45757 1.47135 1.48001 1.48365 1.48767 Beta virt. eigenvalues -- 1.49817 1.50325 1.50960 1.51718 1.52730 Beta virt. eigenvalues -- 1.53514 1.54192 1.55859 1.56316 1.56596 Beta virt. eigenvalues -- 1.57381 1.57655 1.58394 1.59168 1.60361 Beta virt. eigenvalues -- 1.60445 1.61056 1.61759 1.62089 1.62701 Beta virt. eigenvalues -- 1.63174 1.63588 1.65063 1.65890 1.66389 Beta virt. eigenvalues -- 1.66950 1.68157 1.69239 1.69975 1.71599 Beta virt. eigenvalues -- 1.72391 1.72861 1.73513 1.74639 1.74762 Beta virt. eigenvalues -- 1.76387 1.76981 1.77174 1.78176 1.80120 Beta virt. eigenvalues -- 1.80712 1.80785 1.81902 1.83181 1.84100 Beta virt. eigenvalues -- 1.85105 1.85819 1.86126 1.87909 1.89057 Beta virt. eigenvalues -- 1.89204 1.89961 1.91157 1.91467 1.94106 Beta virt. eigenvalues -- 1.94843 1.95973 1.97362 1.98457 1.98979 Beta virt. eigenvalues -- 2.00400 2.00945 2.01784 2.03565 2.04451 Beta virt. eigenvalues -- 2.04909 2.06297 2.06658 2.08405 2.09342 Beta virt. eigenvalues -- 2.10502 2.10695 2.11232 2.12046 2.12313 Beta virt. eigenvalues -- 2.14084 2.15561 2.16165 2.16938 2.19200 Beta virt. eigenvalues -- 2.19822 2.21929 2.22716 2.23018 2.23662 Beta virt. eigenvalues -- 2.25217 2.25702 2.27181 2.28582 2.29835 Beta virt. eigenvalues -- 2.31626 2.32862 2.33343 2.35898 2.36388 Beta virt. eigenvalues -- 2.38298 2.38992 2.39999 2.41128 2.42567 Beta virt. eigenvalues -- 2.43302 2.44559 2.45937 2.47230 2.48854 Beta virt. eigenvalues -- 2.50023 2.50650 2.52838 2.54048 2.56012 Beta virt. eigenvalues -- 2.56517 2.58199 2.60163 2.60999 2.62573 Beta virt. eigenvalues -- 2.64100 2.65828 2.68433 2.68869 2.70545 Beta virt. eigenvalues -- 2.70731 2.72974 2.73556 2.76335 2.78024 Beta virt. eigenvalues -- 2.79600 2.82594 2.84278 2.86646 2.87124 Beta virt. eigenvalues -- 2.89014 2.90527 2.92532 2.94989 2.97414 Beta virt. eigenvalues -- 2.97603 3.00607 3.03850 3.04584 3.05597 Beta virt. eigenvalues -- 3.07976 3.10772 3.14486 3.15722 3.17100 Beta virt. eigenvalues -- 3.20477 3.21788 3.24439 3.26194 3.27180 Beta virt. eigenvalues -- 3.29058 3.29620 3.31106 3.33071 3.33700 Beta virt. eigenvalues -- 3.35798 3.36116 3.36911 3.38937 3.40690 Beta virt. eigenvalues -- 3.42816 3.43840 3.45018 3.46329 3.47030 Beta virt. eigenvalues -- 3.48440 3.48947 3.50073 3.50415 3.52868 Beta virt. eigenvalues -- 3.53344 3.54545 3.55553 3.58103 3.58643 Beta virt. eigenvalues -- 3.60566 3.61280 3.62307 3.63231 3.63391 Beta virt. eigenvalues -- 3.65246 3.67231 3.68907 3.69614 3.71751 Beta virt. eigenvalues -- 3.72374 3.74095 3.75934 3.76043 3.76656 Beta virt. eigenvalues -- 3.77900 3.81307 3.82607 3.82800 3.83796 Beta virt. eigenvalues -- 3.84874 3.88727 3.89142 3.90940 3.93555 Beta virt. eigenvalues -- 3.94108 3.94815 3.97042 3.98233 3.99439 Beta virt. eigenvalues -- 3.99728 4.02797 4.03181 4.04580 4.05379 Beta virt. eigenvalues -- 4.06683 4.07722 4.09103 4.10485 4.11320 Beta virt. eigenvalues -- 4.11966 4.12941 4.13940 4.14609 4.15771 Beta virt. eigenvalues -- 4.17691 4.19390 4.20644 4.23680 4.24011 Beta virt. eigenvalues -- 4.25276 4.26259 4.29311 4.30638 4.31901 Beta virt. eigenvalues -- 4.34721 4.36885 4.38982 4.40082 4.41413 Beta virt. eigenvalues -- 4.42097 4.44618 4.45020 4.46566 4.47295 Beta virt. eigenvalues -- 4.48585 4.51864 4.52834 4.54631 4.56827 Beta virt. eigenvalues -- 4.57814 4.58931 4.59842 4.60266 4.61156 Beta virt. eigenvalues -- 4.61989 4.62853 4.64826 4.68375 4.69036 Beta virt. eigenvalues -- 4.70753 4.72193 4.73597 4.74475 4.76710 Beta virt. eigenvalues -- 4.79315 4.81236 4.83415 4.84197 4.87173 Beta virt. eigenvalues -- 4.90025 4.90739 4.91727 4.93475 4.97446 Beta virt. eigenvalues -- 4.99263 5.00620 5.01233 5.03295 5.04825 Beta virt. eigenvalues -- 5.05807 5.06831 5.08038 5.09678 5.12326 Beta virt. eigenvalues -- 5.13205 5.14445 5.14763 5.16346 5.16819 Beta virt. eigenvalues -- 5.19184 5.21769 5.22295 5.23263 5.25246 Beta virt. eigenvalues -- 5.27118 5.27718 5.29657 5.31260 5.33413 Beta virt. eigenvalues -- 5.34042 5.37615 5.40444 5.43328 5.43801 Beta virt. eigenvalues -- 5.46993 5.48439 5.52110 5.53310 5.56142 Beta virt. eigenvalues -- 5.57267 5.60786 5.63602 5.66721 5.69178 Beta virt. eigenvalues -- 5.71441 5.76897 5.79885 5.83523 5.83843 Beta virt. eigenvalues -- 5.87584 5.88050 5.90747 5.93613 5.93795 Beta virt. eigenvalues -- 5.96427 5.97721 6.02797 6.06615 6.08339 Beta virt. eigenvalues -- 6.11489 6.14098 6.21903 6.24967 6.28773 Beta virt. eigenvalues -- 6.31428 6.32051 6.34383 6.38826 6.42488 Beta virt. eigenvalues -- 6.45032 6.47572 6.49929 6.51358 6.52109 Beta virt. eigenvalues -- 6.55808 6.56194 6.58090 6.61855 6.63727 Beta virt. eigenvalues -- 6.65148 6.67052 6.68859 6.71006 6.75640 Beta virt. eigenvalues -- 6.77310 6.82029 6.86086 6.87976 6.91092 Beta virt. eigenvalues -- 6.92703 6.94929 6.96665 7.00449 7.04170 Beta virt. eigenvalues -- 7.05048 7.06512 7.10017 7.13987 7.17961 Beta virt. eigenvalues -- 7.19595 7.22215 7.25510 7.29564 7.30757 Beta virt. eigenvalues -- 7.36791 7.40810 7.46821 7.52224 7.66585 Beta virt. eigenvalues -- 7.74437 7.80952 7.82735 7.93405 8.24727 Beta virt. eigenvalues -- 8.34735 8.38750 13.73001 15.07437 15.25189 Beta virt. eigenvalues -- 15.57044 17.37843 17.60423 17.76628 18.08044 Beta virt. eigenvalues -- 19.07524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376049 0.422173 0.003614 -0.010115 -0.006820 -0.006776 2 C 0.422173 6.577207 0.411477 0.435015 -0.535899 -0.171235 3 H 0.003614 0.411477 0.409041 -0.016383 -0.040352 -0.008126 4 H -0.010115 0.435015 -0.016383 0.389254 -0.046874 -0.033740 5 C -0.006820 -0.535899 -0.040352 -0.046874 5.939664 0.316889 6 H -0.006776 -0.171235 -0.008126 -0.033740 0.316889 0.623772 7 C -0.000605 0.136202 0.000716 0.002126 -0.108657 -0.125621 8 H -0.004177 -0.103388 -0.023482 -0.010124 0.019479 0.072117 9 H -0.010378 0.004912 -0.005954 0.008003 -0.002170 -0.046251 10 C 0.003242 -0.075616 -0.005265 -0.004032 0.014210 0.097665 11 H -0.000875 -0.002078 0.000050 0.000055 -0.012824 0.003694 12 C 0.000463 0.005963 0.002320 0.000538 -0.029479 -0.002053 13 H -0.000115 0.001799 0.000759 0.000220 0.001591 -0.002939 14 H 0.000533 0.001679 -0.000014 -0.000068 0.000637 0.002454 15 H 0.000145 0.000213 -0.000058 -0.000027 -0.003032 -0.000553 16 O -0.000991 0.054971 0.009956 0.010377 -0.063584 -0.065913 17 O 0.003157 0.066785 0.007718 -0.018243 -0.172386 0.027770 18 H -0.001000 -0.010777 0.000182 -0.001905 0.002432 0.023601 19 O -0.000736 0.002251 -0.000005 0.000687 0.011461 -0.032905 20 O 0.000911 0.010234 0.000955 -0.000114 0.005830 -0.050506 7 8 9 10 11 12 1 H -0.000605 -0.004177 -0.010378 0.003242 -0.000875 0.000463 2 C 0.136202 -0.103388 0.004912 -0.075616 -0.002078 0.005963 3 H 0.000716 -0.023482 -0.005954 -0.005265 0.000050 0.002320 4 H 0.002126 -0.010124 0.008003 -0.004032 0.000055 0.000538 5 C -0.108657 0.019479 -0.002170 0.014210 -0.012824 -0.029479 6 H -0.125621 0.072117 -0.046251 0.097665 0.003694 -0.002053 7 C 6.085355 0.160595 0.405374 -0.193094 0.014524 0.057672 8 H 0.160595 0.673335 -0.077687 0.113491 -0.024923 -0.014594 9 H 0.405374 -0.077687 0.567146 -0.123521 0.037573 -0.067941 10 C -0.193094 0.113491 -0.123521 5.838718 0.280726 -0.316218 11 H 0.014524 -0.024923 0.037573 0.280726 0.568047 -0.129449 12 C 0.057672 -0.014594 -0.067941 -0.316218 -0.129449 6.346649 13 H 0.017138 -0.023849 0.005675 -0.008894 0.009487 0.377428 14 H -0.024554 0.010050 -0.034471 -0.023358 -0.018693 0.422737 15 H -0.001870 0.001161 -0.006652 -0.047390 -0.029895 0.456928 16 O 0.050226 -0.019785 0.000310 0.003056 -0.033091 -0.005676 17 O -0.022770 -0.006094 -0.002501 -0.002517 0.007550 0.001132 18 H 0.002395 -0.000629 0.000256 -0.000363 0.000388 0.000414 19 O 0.102592 -0.007822 0.025444 -0.076725 -0.113424 0.049232 20 O 0.000009 -0.006708 -0.001057 -0.048671 0.023064 0.001772 13 14 15 16 17 18 1 H -0.000115 0.000533 0.000145 -0.000991 0.003157 -0.001000 2 C 0.001799 0.001679 0.000213 0.054971 0.066785 -0.010777 3 H 0.000759 -0.000014 -0.000058 0.009956 0.007718 0.000182 4 H 0.000220 -0.000068 -0.000027 0.010377 -0.018243 -0.001905 5 C 0.001591 0.000637 -0.003032 -0.063584 -0.172386 0.002432 6 H -0.002939 0.002454 -0.000553 -0.065913 0.027770 0.023601 7 C 0.017138 -0.024554 -0.001870 0.050226 -0.022770 0.002395 8 H -0.023849 0.010050 0.001161 -0.019785 -0.006094 -0.000629 9 H 0.005675 -0.034471 -0.006652 0.000310 -0.002501 0.000256 10 C -0.008894 -0.023358 -0.047390 0.003056 -0.002517 -0.000363 11 H 0.009487 -0.018693 -0.029895 -0.033091 0.007550 0.000388 12 C 0.377428 0.422737 0.456928 -0.005676 0.001132 0.000414 13 H 0.359618 -0.007094 -0.005743 0.000239 0.000041 -0.000009 14 H -0.007094 0.409452 -0.006126 -0.000445 0.000251 -0.000010 15 H -0.005743 -0.006126 0.391367 -0.000656 -0.000074 0.000086 16 O 0.000239 -0.000445 -0.000656 8.717411 -0.194287 0.023138 17 O 0.000041 0.000251 -0.000074 -0.194287 8.463129 0.193394 18 H -0.000009 -0.000010 0.000086 0.023138 0.193394 0.565057 19 O -0.005743 0.018932 0.020180 0.006845 -0.001138 -0.001707 20 O -0.000842 -0.000408 -0.002422 -0.013428 0.002501 0.013137 19 20 1 H -0.000736 0.000911 2 C 0.002251 0.010234 3 H -0.000005 0.000955 4 H 0.000687 -0.000114 5 C 0.011461 0.005830 6 H -0.032905 -0.050506 7 C 0.102592 0.000009 8 H -0.007822 -0.006708 9 H 0.025444 -0.001057 10 C -0.076725 -0.048671 11 H -0.113424 0.023064 12 C 0.049232 0.001772 13 H -0.005743 -0.000842 14 H 0.018932 -0.000408 15 H 0.020180 -0.002422 16 O 0.006845 -0.013428 17 O -0.001138 0.002501 18 H -0.001707 0.013137 19 O 8.570134 -0.306814 20 O -0.306814 8.748961 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001990 0.003899 0.002100 -0.000963 -0.003223 -0.003346 2 C 0.003899 0.033428 0.001727 0.000848 -0.028116 -0.013557 3 H 0.002100 0.001727 0.003799 -0.002144 -0.002173 -0.001509 4 H -0.000963 0.000848 -0.002144 0.000580 -0.001393 0.002091 5 C -0.003223 -0.028116 -0.002173 -0.001393 0.037474 0.014967 6 H -0.003346 -0.013557 -0.001509 0.002091 0.014967 0.008105 7 C 0.002913 0.018489 0.000553 -0.000055 -0.036233 -0.014693 8 H -0.000730 -0.007689 0.000577 0.000107 0.012538 -0.000472 9 H -0.001708 -0.003361 -0.002780 0.000172 0.007033 0.010058 10 C -0.001551 -0.005498 -0.000352 0.000872 0.019102 0.001390 11 H 0.000027 0.001077 0.000137 0.000182 -0.002613 -0.005711 12 C 0.000200 0.000582 0.000081 -0.000043 -0.006820 -0.002945 13 H 0.000024 0.000179 -0.000016 -0.000022 0.000873 0.000499 14 H -0.000003 -0.000047 0.000077 0.000004 -0.000762 -0.000659 15 H 0.000013 0.000119 -0.000039 0.000015 -0.001711 -0.000375 16 O -0.000238 0.000579 -0.000301 0.000091 -0.001779 0.002706 17 O 0.000049 -0.000076 -0.000013 0.000006 -0.000301 -0.000475 18 H 0.000087 0.000407 0.000046 -0.000048 -0.000399 -0.001205 19 O -0.000591 -0.001089 -0.000390 -0.000048 -0.000658 0.014984 20 O 0.000846 0.002610 0.000196 -0.000066 -0.002737 -0.013234 7 8 9 10 11 12 1 H 0.002913 -0.000730 -0.001708 -0.001551 0.000027 0.000200 2 C 0.018489 -0.007689 -0.003361 -0.005498 0.001077 0.000582 3 H 0.000553 0.000577 -0.002780 -0.000352 0.000137 0.000081 4 H -0.000055 0.000107 0.000172 0.000872 0.000182 -0.000043 5 C -0.036233 0.012538 0.007033 0.019102 -0.002613 -0.006820 6 H -0.014693 -0.000472 0.010058 0.001390 -0.005711 -0.002945 7 C 0.045015 0.006275 -0.042419 -0.000799 0.014607 0.020510 8 H 0.006275 -0.006786 0.013364 -0.007230 -0.004467 -0.004019 9 H -0.042419 0.013364 0.012233 0.011958 -0.000052 -0.006976 10 C -0.000799 -0.007230 0.011958 0.048263 -0.002383 -0.043721 11 H 0.014607 -0.004467 -0.000052 -0.002383 0.007782 -0.003298 12 C 0.020510 -0.004019 -0.006976 -0.043721 -0.003298 0.033327 13 H -0.007849 0.001938 0.000562 0.013321 0.001400 -0.008363 14 H 0.006356 -0.002132 0.000803 -0.003816 -0.000339 0.001289 15 H 0.004368 -0.000376 -0.001951 -0.028477 -0.001235 0.017150 16 O -0.002462 0.000145 0.000602 0.000688 0.001159 -0.000399 17 O 0.000672 0.000262 -0.000180 -0.000357 0.000132 0.000143 18 H 0.000920 0.000036 -0.000215 -0.000288 0.000105 0.000224 19 O -0.019082 0.001214 0.012821 -0.046826 -0.002778 0.013409 20 O 0.008627 -0.000076 -0.006580 0.027635 -0.004450 -0.004802 13 14 15 16 17 18 1 H 0.000024 -0.000003 0.000013 -0.000238 0.000049 0.000087 2 C 0.000179 -0.000047 0.000119 0.000579 -0.000076 0.000407 3 H -0.000016 0.000077 -0.000039 -0.000301 -0.000013 0.000046 4 H -0.000022 0.000004 0.000015 0.000091 0.000006 -0.000048 5 C 0.000873 -0.000762 -0.001711 -0.001779 -0.000301 -0.000399 6 H 0.000499 -0.000659 -0.000375 0.002706 -0.000475 -0.001205 7 C -0.007849 0.006356 0.004368 -0.002462 0.000672 0.000920 8 H 0.001938 -0.002132 -0.000376 0.000145 0.000262 0.000036 9 H 0.000562 0.000803 -0.001951 0.000602 -0.000180 -0.000215 10 C 0.013321 -0.003816 -0.028477 0.000688 -0.000357 -0.000288 11 H 0.001400 -0.000339 -0.001235 0.001159 0.000132 0.000105 12 C -0.008363 0.001289 0.017150 -0.000399 0.000143 0.000224 13 H 0.002600 0.000932 -0.004879 0.000005 -0.000019 -0.000028 14 H 0.000932 -0.002891 0.001331 0.000023 0.000022 0.000029 15 H -0.004879 0.001331 0.010142 -0.000089 0.000006 0.000027 16 O 0.000005 0.000023 -0.000089 -0.000163 -0.000354 0.000274 17 O -0.000019 0.000022 0.000006 -0.000354 0.000715 -0.000385 18 H -0.000028 0.000029 0.000027 0.000274 -0.000385 0.000463 19 O -0.001599 -0.000368 0.010650 0.000330 -0.000189 -0.000316 20 O 0.000792 -0.000565 -0.002154 -0.000728 0.000275 0.000447 19 20 1 H -0.000591 0.000846 2 C -0.001089 0.002610 3 H -0.000390 0.000196 4 H -0.000048 -0.000066 5 C -0.000658 -0.002737 6 H 0.014984 -0.013234 7 C -0.019082 0.008627 8 H 0.001214 -0.000076 9 H 0.012821 -0.006580 10 C -0.046826 0.027635 11 H -0.002778 -0.004450 12 C 0.013409 -0.004802 13 H -0.001599 0.000792 14 H -0.000368 -0.000565 15 H 0.010650 -0.002154 16 O 0.000330 -0.000728 17 O -0.000189 0.000275 18 H -0.000316 0.000447 19 O 0.492899 -0.170056 20 O -0.170056 0.857255 Mulliken charges and spin densities: 1 2 1 H 0.232300 -0.000207 2 C -1.231886 0.004510 3 H 0.252853 -0.000426 4 H 0.295351 0.000186 5 C 0.709885 0.003069 6 H 0.378658 -0.003379 7 C -0.557755 0.005710 8 H 0.273034 0.002480 9 H 0.323888 0.003386 10 C 0.574556 -0.018070 11 H 0.420094 -0.000719 12 C -1.157836 0.005531 13 H 0.281236 0.000350 14 H 0.248516 -0.000715 15 H 0.234420 0.002535 16 O -0.478673 0.000088 17 O -0.353418 -0.000066 18 H 0.191921 0.000184 19 O -0.260740 0.302317 20 O -0.376406 0.693235 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.451381 0.004063 5 C 1.088543 -0.000310 7 C 0.039167 0.011576 10 C 0.994651 -0.018789 12 C -0.393664 0.007701 16 O -0.478673 0.000088 17 O -0.161497 0.000118 19 O -0.260740 0.302317 20 O -0.376406 0.693235 APT charges: 1 1 H -0.001636 2 C -0.009626 3 H -0.006281 4 H 0.007157 5 C 0.430136 6 H -0.035222 7 C -0.004056 8 H 0.001745 9 H -0.005005 10 C 0.396951 11 H -0.001984 12 C 0.006868 13 H 0.010967 14 H 0.004850 15 H -0.002502 16 O -0.334491 17 O -0.281923 18 H 0.242818 19 O -0.292699 20 O -0.126069 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010386 5 C 0.394914 7 C -0.007316 10 C 0.394968 12 C 0.020182 16 O -0.334491 17 O -0.039104 19 O -0.292699 20 O -0.126069 Electronic spatial extent (au): = 1430.0734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3601 Y= -1.9976 Z= -0.1419 Tot= 2.4208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3270 YY= -52.6645 ZZ= -56.2075 XY= -3.4503 XZ= -5.9761 YZ= -2.2493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9273 YY= 2.7352 ZZ= -0.8078 XY= -3.4503 XZ= -5.9761 YZ= -2.2493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7506 YYY= 18.0506 ZZZ= 0.1591 XYY= -10.9463 XXY= -0.7388 XXZ= 0.8089 XZZ= 1.8107 YZZ= 0.9416 YYZ= -6.9307 XYZ= -2.9718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1141.9590 YYYY= -438.5114 ZZZZ= -223.8898 XXXY= 4.4956 XXXZ= -10.8458 YYYX= -31.4648 YYYZ= -7.8672 ZZZX= 8.4763 ZZZY= 0.1862 XXYY= -254.4934 XXZZ= -233.3645 YYZZ= -110.6349 XXYZ= -1.3738 YYXZ= 5.9259 ZZXY= -3.6994 N-N= 5.013937613200D+02 E-N=-2.169750525309D+03 KE= 4.950194312811D+02 Exact polarizability: 90.100 -5.462 88.481 -2.596 0.798 71.593 Approx polarizability: 86.075 -7.655 95.193 0.101 1.892 81.426 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.09331 -0.03330 -0.03112 2 C(13) 0.00161 1.81131 0.64632 0.60419 3 H(1) -0.00001 -0.04735 -0.01690 -0.01580 4 H(1) 0.00000 -0.01154 -0.00412 -0.00385 5 C(13) 0.00010 0.11592 0.04136 0.03867 6 H(1) 0.00051 2.27232 0.81082 0.75796 7 C(13) 0.01182 13.28889 4.74181 4.43270 8 H(1) 0.00135 6.01356 2.14579 2.00591 9 H(1) -0.00001 -0.03414 -0.01218 -0.01139 10 C(13) -0.01014 -11.39453 -4.06585 -3.80081 11 H(1) 0.00128 5.70224 2.03470 1.90206 12 C(13) 0.00323 3.63262 1.29621 1.21171 13 H(1) 0.00015 0.68529 0.24453 0.22859 14 H(1) -0.00012 -0.53475 -0.19081 -0.17837 15 H(1) -0.00010 -0.44746 -0.15967 -0.14926 16 O(17) -0.00041 0.24693 0.08811 0.08237 17 O(17) -0.00006 0.03521 0.01257 0.01175 18 H(1) 0.00000 0.00362 0.00129 0.00121 19 O(17) 0.04248 -25.75196 -9.18894 -8.58993 20 O(17) 0.04026 -24.40489 -8.70827 -8.14060 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000508 0.000616 -0.001124 2 Atom 0.002268 0.000096 -0.002364 3 Atom 0.000568 0.000579 -0.001146 4 Atom 0.001748 -0.000394 -0.001354 5 Atom 0.002642 0.002429 -0.005070 6 Atom 0.010126 -0.000566 -0.009561 7 Atom 0.005576 0.008895 -0.014471 8 Atom -0.002239 0.002862 -0.000623 9 Atom -0.004334 0.008320 -0.003987 10 Atom -0.004287 0.004625 -0.000338 11 Atom -0.009052 -0.003940 0.012992 12 Atom -0.002742 0.006062 -0.003320 13 Atom -0.001889 0.001449 0.000440 14 Atom -0.001114 0.004836 -0.003722 15 Atom 0.001954 -0.001652 -0.000302 16 Atom 0.002744 -0.001510 -0.001234 17 Atom 0.003415 -0.002121 -0.001294 18 Atom 0.004988 -0.003323 -0.001665 19 Atom 0.515474 -0.404285 -0.111189 20 Atom 0.983721 -0.714710 -0.269011 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002073 -0.000773 -0.000844 2 Atom 0.003628 -0.000917 -0.000607 3 Atom 0.001692 0.000255 0.000398 4 Atom 0.001427 -0.000176 -0.000044 5 Atom 0.008173 0.003238 0.003637 6 Atom 0.011086 -0.002405 -0.000593 7 Atom 0.020327 0.002622 0.003607 8 Atom 0.002198 0.000832 0.003774 9 Atom 0.003999 -0.000309 -0.002222 10 Atom 0.002986 0.000638 0.013836 11 Atom 0.000973 0.003687 0.011923 12 Atom -0.008323 -0.004566 0.007611 13 Atom -0.001495 -0.001143 0.003424 14 Atom -0.005288 -0.001136 0.001739 15 Atom -0.004338 -0.005761 0.003812 16 Atom 0.002438 0.003560 0.001768 17 Atom 0.000968 0.002432 0.000352 18 Atom -0.000909 0.003961 -0.000450 19 Atom 0.799881 -0.982217 -0.526567 20 Atom 1.412127 -1.718798 -0.976616 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0015 -0.814 -0.290 -0.272 -0.5913 0.7175 0.3682 1 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 0.4482 -0.0872 0.8897 Bcc 0.0030 1.577 0.563 0.526 0.6704 0.6911 -0.2700 Baa -0.0026 -0.354 -0.126 -0.118 -0.5801 0.6656 -0.4695 2 C(13) Bbb -0.0025 -0.335 -0.119 -0.112 -0.1805 0.4570 0.8709 Bcc 0.0051 0.688 0.246 0.230 0.7943 0.5900 -0.1450 Baa -0.0013 -0.679 -0.242 -0.226 0.3086 -0.4609 0.8321 3 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 0.6472 -0.5393 -0.5388 Bcc 0.0023 1.241 0.443 0.414 0.6970 0.7048 0.1319 Baa -0.0014 -0.730 -0.260 -0.244 0.1084 -0.1147 0.9875 4 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 -0.4352 0.8876 0.1509 Bcc 0.0025 1.318 0.470 0.440 0.8938 0.4461 -0.0463 Baa -0.0065 -0.879 -0.313 -0.293 0.0386 -0.4052 0.9134 5 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 0.7309 -0.6118 -0.3023 Bcc 0.0121 1.622 0.579 0.541 0.6813 0.6793 0.2726 Baa -0.0100 -5.340 -1.905 -1.781 0.2283 -0.2083 0.9511 6 H(1) Bbb -0.0073 -3.887 -1.387 -1.297 -0.4834 0.8237 0.2964 Bcc 0.0173 9.227 3.292 3.078 0.8451 0.5275 -0.0873 Baa -0.0151 -2.022 -0.722 -0.675 0.1234 -0.2493 0.9605 7 C(13) Bbb -0.0130 -1.747 -0.624 -0.583 0.7292 -0.6338 -0.2582 Bcc 0.0281 3.770 1.345 1.257 0.6731 0.7322 0.1035 Baa -0.0034 -1.833 -0.654 -0.611 0.6263 -0.5498 0.5527 8 H(1) Bbb -0.0025 -1.329 -0.474 -0.443 0.7306 0.1667 -0.6621 Bcc 0.0059 3.162 1.128 1.055 0.2719 0.8185 0.5062 Baa -0.0056 -2.974 -1.061 -0.992 0.9200 -0.3043 -0.2469 9 H(1) Bbb -0.0043 -2.274 -0.811 -0.758 0.2827 0.0789 0.9560 Bcc 0.0098 5.247 1.872 1.750 0.2714 0.9493 -0.1586 Baa -0.0122 -1.634 -0.583 -0.545 0.1836 -0.6440 0.7426 10 C(13) Bbb -0.0044 -0.587 -0.209 -0.196 0.9745 0.0202 -0.2234 Bcc 0.0166 2.221 0.793 0.741 0.1289 0.7647 0.6313 Baa -0.0107 -5.700 -2.034 -1.901 0.5769 0.6899 -0.4373 11 H(1) Bbb -0.0089 -4.775 -1.704 -1.593 0.8066 -0.5656 0.1718 Bcc 0.0196 10.475 3.738 3.494 0.1288 0.4518 0.8828 Baa -0.0078 -1.041 -0.371 -0.347 0.8398 0.5394 -0.0610 12 C(13) Bbb -0.0075 -1.013 -0.361 -0.338 0.2792 -0.3329 0.9007 Bcc 0.0153 2.054 0.733 0.685 -0.4655 0.7735 0.4302 Baa -0.0026 -1.378 -0.492 -0.460 0.5055 0.6597 -0.5561 13 H(1) Bbb -0.0023 -1.249 -0.446 -0.417 0.8208 -0.1691 0.5456 Bcc 0.0049 2.627 0.938 0.876 -0.2659 0.7323 0.6270 Baa -0.0043 -2.274 -0.812 -0.759 0.7959 0.3711 0.4784 14 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 -0.3434 -0.3741 0.8615 Bcc 0.0083 4.421 1.578 1.475 -0.4987 0.8499 0.1703 Baa -0.0051 -2.721 -0.971 -0.908 0.4957 -0.2839 0.8208 15 H(1) Bbb -0.0045 -2.425 -0.865 -0.809 0.5354 0.8440 -0.0314 Bcc 0.0096 5.146 1.836 1.717 0.6838 -0.4550 -0.5704 Baa -0.0034 0.248 0.088 0.083 -0.3707 -0.3298 0.8682 16 O(17) Bbb -0.0026 0.188 0.067 0.063 -0.4795 0.8686 0.1252 Bcc 0.0060 -0.436 -0.156 -0.145 0.7954 0.3699 0.4801 Baa -0.0024 0.171 0.061 0.057 -0.4017 0.5422 0.7380 17 O(17) Bbb -0.0022 0.162 0.058 0.054 0.0970 0.8265 -0.5545 Bcc 0.0046 -0.333 -0.119 -0.111 0.9106 0.1512 0.3846 Baa -0.0035 -1.877 -0.670 -0.626 -0.3884 0.2413 0.8893 18 H(1) Bbb -0.0034 -1.823 -0.651 -0.608 0.1890 0.9654 -0.1795 Bcc 0.0069 3.700 1.320 1.234 0.9019 -0.0983 0.4206 Baa -0.8800 63.673 22.720 21.239 -0.6334 0.7001 -0.3297 19 O(17) Bbb -0.7937 57.428 20.492 19.156 0.2328 0.5787 0.7816 Bcc 1.6736 -121.101 -43.212 -40.395 0.7380 0.4183 -0.5295 Baa -1.5136 109.521 39.080 36.532 -0.4553 0.8877 0.0678 20 O(17) Bbb -1.4702 106.382 37.960 35.485 0.4896 0.1861 0.8519 Bcc 2.9838 -215.903 -77.039 -72.017 0.7436 0.4211 -0.5194 --------------------------------------------------------------------------------- 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 --- -4.0870 0.0009 0.0011 0.0014 3.5484 6.7435 Low frequencies --- 36.5069 84.6982 105.2762 Diagonal vibrational polarizability: 56.2189086 39.7839602 42.9647933 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 -- 36.4771 84.6885 105.2733 Red. masses -- 5.8772 5.2795 5.8481 Frc consts -- 0.0046 0.0223 0.0382 IR Inten -- 4.1692 1.0856 1.0506 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.25 -0.15 -0.06 0.12 0.15 -0.04 -0.08 -0.16 2 6 -0.02 -0.12 -0.11 -0.02 0.02 0.09 0.00 0.02 -0.12 3 1 -0.03 -0.03 -0.21 0.00 -0.05 0.18 0.06 0.10 -0.22 4 1 -0.01 -0.11 -0.06 -0.03 0.04 0.00 -0.01 -0.01 -0.11 5 6 0.01 -0.10 0.02 -0.01 -0.02 0.04 0.02 0.09 0.03 6 1 0.01 -0.18 0.11 -0.05 0.05 -0.04 -0.04 0.03 0.11 7 6 0.01 -0.08 -0.01 0.02 -0.01 0.13 0.03 0.09 0.09 8 1 0.02 -0.07 -0.02 0.05 -0.12 0.23 0.02 0.00 0.17 9 1 0.03 -0.09 -0.02 0.07 0.13 0.20 0.03 0.18 0.15 10 6 -0.01 -0.06 -0.02 -0.06 0.02 -0.02 0.08 -0.02 -0.04 11 1 0.01 -0.16 -0.11 -0.19 -0.01 0.01 0.12 -0.12 -0.13 12 6 0.06 -0.02 0.15 -0.07 0.07 -0.18 0.02 -0.18 0.06 13 1 0.15 -0.15 0.23 -0.15 0.09 -0.18 -0.05 -0.29 0.16 14 1 0.05 0.11 0.25 0.05 0.05 -0.24 -0.03 -0.08 0.14 15 1 0.03 -0.01 0.10 -0.13 0.10 -0.26 0.08 -0.29 -0.05 16 8 0.04 0.05 0.08 0.03 -0.14 -0.03 0.10 0.17 0.06 17 8 0.21 0.19 0.21 0.25 0.12 -0.12 -0.17 -0.10 0.02 18 1 0.35 0.10 0.30 0.45 0.00 -0.13 -0.38 0.02 0.17 19 8 -0.13 0.07 -0.09 0.06 0.05 -0.07 0.21 0.11 -0.19 20 8 -0.20 0.03 -0.25 -0.23 -0.12 0.18 -0.24 -0.15 0.09 4 5 6 A A A Frequencies -- 119.8043 177.7554 212.0957 Red. masses -- 3.4184 4.1508 1.0603 Frc consts -- 0.0289 0.0773 0.0281 IR Inten -- 5.9546 1.8095 0.0726 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.24 0.19 -0.06 0.04 -0.03 -0.01 -0.01 -0.01 2 6 0.11 0.11 0.17 -0.07 0.21 0.04 -0.01 0.00 0.00 3 1 0.02 0.01 0.30 -0.33 0.31 -0.03 -0.03 0.01 -0.01 4 1 0.13 0.12 0.22 0.07 0.41 0.20 0.00 0.01 0.01 5 6 0.05 0.05 -0.08 0.10 0.02 0.05 0.00 0.00 -0.01 6 1 0.15 0.09 -0.15 0.21 -0.03 0.08 0.00 0.00 -0.01 7 6 0.00 0.01 -0.20 0.02 -0.12 -0.02 -0.01 -0.01 -0.02 8 1 -0.05 0.14 -0.32 -0.06 -0.06 -0.05 -0.02 0.01 -0.03 9 1 -0.02 -0.15 -0.29 0.04 -0.16 -0.05 -0.01 -0.03 -0.03 10 6 0.07 0.00 -0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.01 11 1 0.19 0.02 -0.08 -0.10 -0.04 0.03 -0.02 0.00 -0.01 12 6 0.10 -0.03 0.12 0.05 0.12 -0.09 0.01 0.03 0.01 13 1 0.20 -0.04 0.11 0.10 0.14 -0.11 -0.09 -0.41 0.38 14 1 -0.02 -0.02 0.17 0.17 0.12 -0.13 0.29 0.49 0.23 15 1 0.15 -0.05 0.21 -0.06 0.24 -0.09 -0.14 0.01 -0.51 16 8 -0.12 -0.03 -0.07 0.23 0.10 0.06 -0.01 0.00 -0.01 17 8 -0.02 0.05 0.03 -0.01 -0.13 -0.03 0.00 0.00 0.00 18 1 0.04 0.02 -0.07 -0.19 -0.03 0.13 0.00 0.00 -0.01 19 8 -0.03 -0.04 0.00 -0.16 -0.09 0.05 0.00 -0.01 0.00 20 8 -0.15 -0.10 0.05 -0.10 -0.06 -0.05 0.03 0.00 0.03 7 8 9 A A A Frequencies -- 232.1910 273.6986 308.0570 Red. masses -- 1.0576 3.3273 2.3061 Frc consts -- 0.0336 0.1469 0.1289 IR Inten -- 0.6393 0.8618 16.9342 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.45 -0.26 0.32 -0.09 0.05 0.15 -0.06 -0.06 2 6 0.00 -0.01 0.01 0.19 -0.14 0.06 0.08 -0.03 -0.03 3 1 -0.37 0.30 -0.28 0.36 -0.16 0.06 0.17 -0.01 -0.07 4 1 0.12 0.08 0.55 0.07 -0.36 0.11 0.02 -0.15 0.02 5 6 -0.01 0.00 0.00 0.03 0.05 0.08 -0.01 0.08 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.14 -0.07 0.10 -0.02 7 6 0.00 0.01 0.00 -0.03 0.05 -0.06 0.02 0.02 0.12 8 1 0.01 0.00 0.01 -0.15 0.18 -0.16 0.03 -0.13 0.25 9 1 0.01 0.02 0.01 0.01 -0.09 -0.17 -0.05 0.18 0.24 10 6 0.00 0.01 0.00 -0.05 0.04 -0.02 0.05 -0.07 0.05 11 1 0.01 0.01 -0.01 0.00 0.08 0.00 0.01 -0.05 0.08 12 6 -0.01 -0.01 0.01 -0.14 -0.10 -0.02 0.09 0.04 -0.06 13 1 -0.01 0.00 0.01 -0.29 -0.18 0.07 0.08 0.05 -0.07 14 1 -0.04 -0.02 0.02 -0.16 -0.06 0.02 0.24 0.05 -0.12 15 1 0.01 -0.02 0.03 -0.06 -0.24 -0.16 -0.02 0.14 -0.13 16 8 -0.02 -0.02 0.00 0.12 0.09 0.08 -0.07 0.05 -0.01 17 8 0.01 0.01 -0.03 0.02 0.03 -0.16 -0.06 0.07 0.02 18 1 0.03 0.01 -0.12 -0.05 0.07 -0.06 -0.10 0.15 -0.68 19 8 0.01 0.01 -0.01 -0.11 -0.03 0.05 -0.03 -0.08 0.07 20 8 0.01 0.01 0.01 -0.03 0.02 -0.01 -0.04 -0.09 -0.09 10 11 12 A A A Frequencies -- 331.0905 333.1717 377.2316 Red. masses -- 2.4307 1.5200 2.7080 Frc consts -- 0.1570 0.0994 0.2270 IR Inten -- 11.9852 77.0830 3.5733 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.06 0.07 -0.11 0.05 -0.01 -0.19 -0.06 0.00 2 6 -0.09 -0.07 0.04 -0.02 0.04 -0.04 -0.08 0.00 0.00 3 1 0.00 -0.07 0.02 -0.02 0.04 -0.04 -0.11 0.04 -0.05 4 1 -0.11 -0.08 -0.06 0.01 0.10 -0.12 -0.05 0.07 -0.05 5 6 -0.06 -0.03 0.13 0.04 -0.01 0.00 -0.02 -0.02 0.06 6 1 -0.04 -0.08 0.18 0.05 -0.01 -0.02 -0.02 -0.03 0.08 7 6 -0.06 -0.02 -0.06 0.02 0.00 -0.04 0.01 0.02 -0.06 8 1 -0.17 0.13 -0.19 0.02 0.06 -0.10 -0.03 0.33 -0.34 9 1 -0.01 -0.21 -0.19 0.04 -0.07 -0.09 -0.07 -0.34 -0.26 10 6 -0.02 -0.02 -0.05 0.00 0.04 0.00 0.13 0.02 0.16 11 1 -0.01 -0.05 -0.07 0.01 0.04 0.00 0.15 0.08 0.19 12 6 0.09 0.10 0.06 -0.06 -0.05 -0.01 0.04 -0.05 -0.10 13 1 0.33 0.13 -0.01 -0.16 -0.07 0.02 -0.24 0.00 -0.08 14 1 0.03 0.10 0.08 -0.10 -0.07 0.00 0.23 -0.11 -0.22 15 1 0.03 0.23 0.25 0.00 -0.15 -0.06 0.02 -0.10 -0.31 16 8 0.01 0.02 0.13 0.04 -0.03 0.00 -0.05 -0.04 0.05 17 8 -0.02 0.04 -0.10 0.04 -0.05 0.10 -0.01 0.02 -0.06 18 1 -0.06 0.11 -0.58 -0.04 0.07 -0.90 0.04 -0.03 0.15 19 8 0.07 -0.01 -0.10 -0.02 0.04 0.01 0.10 0.08 0.13 20 8 0.04 -0.03 0.02 -0.02 0.04 0.03 -0.07 -0.02 -0.12 13 14 15 A A A Frequencies -- 452.9142 492.8149 524.6514 Red. masses -- 3.3077 2.7650 4.2783 Frc consts -- 0.3998 0.3956 0.6938 IR Inten -- 8.6621 3.2197 6.0286 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.16 -0.09 -0.09 0.07 0.14 0.06 0.07 0.10 2 6 -0.02 0.06 -0.09 -0.12 -0.07 0.09 -0.12 -0.07 0.09 3 1 0.10 0.23 -0.31 -0.31 -0.18 0.25 -0.26 -0.18 0.24 4 1 -0.01 0.12 -0.30 -0.03 0.09 0.12 -0.10 -0.06 0.23 5 6 0.05 0.08 0.16 -0.04 -0.14 -0.05 -0.12 -0.04 -0.06 6 1 0.00 0.12 0.12 -0.01 -0.22 0.04 -0.25 -0.04 -0.03 7 6 0.07 0.16 0.00 0.11 -0.02 -0.01 -0.01 0.21 -0.03 8 1 -0.05 0.05 0.12 0.28 -0.29 0.21 0.12 0.09 0.06 9 1 0.26 0.28 0.02 0.19 0.29 0.16 0.10 0.34 0.02 10 6 0.06 0.09 -0.16 0.11 0.03 -0.09 0.01 0.19 -0.04 11 1 0.15 0.15 -0.14 0.16 0.03 -0.11 0.12 0.36 0.06 12 6 0.05 -0.03 -0.01 0.10 -0.10 -0.06 -0.08 0.09 0.05 13 1 0.07 -0.10 0.04 -0.02 -0.12 -0.03 -0.04 0.00 0.12 14 1 -0.12 0.01 0.08 0.05 -0.12 -0.05 -0.23 0.16 0.17 15 1 0.15 -0.15 0.02 0.19 -0.22 -0.13 0.01 0.00 0.09 16 8 -0.09 -0.14 0.11 0.01 0.09 0.03 0.12 0.04 -0.05 17 8 0.02 -0.02 -0.04 -0.06 0.07 -0.05 0.07 -0.07 0.07 18 1 0.13 -0.10 0.19 -0.09 0.10 -0.13 0.00 -0.02 -0.06 19 8 -0.12 -0.10 0.02 -0.09 0.02 0.03 0.08 -0.11 0.05 20 8 0.01 -0.03 0.00 -0.01 0.08 0.06 0.01 -0.18 -0.15 16 17 18 A A A Frequencies -- 586.1671 808.5289 851.8250 Red. masses -- 3.4866 2.7093 2.2023 Frc consts -- 0.7058 1.0435 0.9415 IR Inten -- 4.5858 2.2996 4.6005 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.03 0.02 -0.09 -0.06 0.04 0.10 0.20 0.00 2 6 0.06 0.04 -0.03 -0.04 -0.04 0.03 0.06 0.03 -0.06 3 1 -0.06 0.05 -0.02 -0.10 -0.03 0.03 -0.17 -0.07 0.10 4 1 0.17 0.27 -0.16 0.00 0.03 0.02 0.18 0.24 -0.01 5 6 0.15 -0.13 0.00 0.03 -0.01 0.04 -0.02 -0.05 -0.08 6 1 0.30 -0.20 0.05 -0.20 0.09 -0.03 0.01 -0.19 0.08 7 6 0.16 -0.12 -0.01 0.15 0.05 0.14 -0.06 0.11 -0.07 8 1 0.35 -0.21 0.04 0.07 0.51 -0.28 0.16 -0.05 0.05 9 1 0.22 0.02 0.06 0.14 -0.47 -0.19 -0.21 0.29 0.10 10 6 -0.06 0.09 0.04 0.04 0.05 0.10 0.02 -0.01 0.12 11 1 -0.18 0.13 0.13 -0.09 -0.20 -0.05 0.25 -0.15 -0.08 12 6 -0.18 0.08 0.08 0.00 0.02 0.04 -0.01 0.00 0.07 13 1 -0.19 0.03 0.13 -0.26 0.12 0.01 -0.29 0.23 -0.06 14 1 -0.33 0.11 0.15 0.07 -0.11 -0.08 0.36 -0.16 -0.20 15 1 -0.08 -0.02 0.11 0.02 -0.06 -0.08 -0.20 0.14 -0.15 16 8 -0.08 0.02 0.06 0.01 0.02 -0.12 -0.02 -0.02 0.14 17 8 -0.10 0.11 -0.08 -0.04 0.03 0.02 0.03 -0.03 -0.02 18 1 -0.05 0.07 -0.03 -0.04 0.03 0.02 0.04 -0.03 -0.03 19 8 0.08 -0.03 0.01 -0.11 -0.09 -0.16 -0.05 -0.04 -0.10 20 8 0.00 -0.09 -0.07 0.03 -0.01 0.03 0.02 0.00 0.02 19 20 21 A A A Frequencies -- 903.1448 920.5866 975.0247 Red. masses -- 1.6800 1.8162 1.8531 Frc consts -- 0.8074 0.9069 1.0380 IR Inten -- 2.1360 2.1046 7.5240 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.18 0.05 0.43 0.35 -0.10 0.36 0.15 -0.12 2 6 0.07 -0.02 -0.05 0.03 0.08 -0.10 -0.09 0.06 -0.04 3 1 -0.31 -0.11 0.14 -0.01 -0.11 0.13 0.18 -0.07 0.06 4 1 0.28 0.37 -0.03 0.01 -0.03 0.16 -0.29 -0.37 0.21 5 6 0.02 -0.08 -0.01 -0.09 -0.01 -0.04 -0.06 0.06 -0.03 6 1 -0.23 -0.11 0.08 -0.16 -0.09 0.06 -0.01 0.05 -0.02 7 6 0.02 0.12 0.07 -0.01 -0.07 0.08 0.17 0.00 -0.02 8 1 -0.06 0.31 -0.09 -0.02 0.09 -0.08 0.31 0.07 -0.11 9 1 0.04 -0.12 -0.10 -0.09 -0.25 0.00 0.31 -0.05 -0.10 10 6 -0.07 -0.08 -0.05 0.01 0.10 0.01 0.00 -0.08 -0.02 11 1 -0.12 -0.04 0.00 -0.25 0.10 0.10 0.05 -0.12 -0.07 12 6 -0.02 -0.07 -0.05 0.08 0.02 -0.05 -0.08 -0.03 0.02 13 1 0.43 -0.15 -0.06 0.00 -0.13 0.09 0.13 0.02 -0.07 14 1 0.02 0.14 0.08 -0.28 0.02 0.10 0.12 0.06 0.00 15 1 -0.18 0.20 0.16 0.38 -0.30 0.01 -0.31 0.24 0.07 16 8 0.00 0.00 0.00 -0.02 -0.02 0.09 -0.03 0.00 0.07 17 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 18 1 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.02 -0.02 0.00 19 8 0.01 0.02 0.06 -0.01 -0.02 -0.02 0.00 0.01 0.02 20 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1017.0262 1034.8408 1080.9519 Red. masses -- 2.8420 2.5594 2.6558 Frc consts -- 1.7319 1.6149 1.8283 IR Inten -- 6.5064 3.9658 13.1684 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.26 0.07 0.00 -0.14 -0.05 0.18 0.04 -0.08 2 6 -0.02 -0.05 0.08 -0.02 0.04 0.04 0.05 0.10 -0.01 3 1 0.01 0.09 -0.10 0.26 0.14 -0.13 0.29 0.13 -0.09 4 1 -0.03 -0.02 -0.11 -0.15 -0.19 -0.03 -0.03 -0.05 0.00 5 6 0.05 0.04 -0.08 0.00 -0.03 -0.05 -0.05 -0.16 0.15 6 1 0.22 0.03 -0.09 0.28 -0.03 -0.10 -0.03 -0.15 0.13 7 6 0.04 0.04 -0.01 -0.02 0.06 -0.03 -0.06 -0.04 0.01 8 1 0.35 0.09 -0.10 0.40 0.05 -0.09 0.03 -0.08 0.03 9 1 -0.27 0.02 0.08 -0.17 0.13 0.06 0.46 0.04 -0.10 10 6 -0.05 0.01 0.10 -0.08 0.08 0.12 -0.09 0.14 0.03 11 1 -0.37 -0.01 0.20 -0.20 0.12 0.20 0.17 0.27 0.03 12 6 0.03 -0.04 -0.07 0.05 -0.10 -0.07 0.05 -0.11 0.03 13 1 0.31 -0.21 0.01 0.44 -0.20 -0.06 0.20 0.04 -0.12 14 1 -0.14 0.12 0.11 0.09 0.10 0.06 0.44 -0.08 -0.11 15 1 0.11 -0.05 0.13 -0.02 0.07 0.14 -0.18 0.15 -0.03 16 8 -0.15 0.15 0.05 0.14 -0.12 0.02 -0.07 0.09 -0.10 17 8 0.15 -0.13 -0.04 -0.11 0.10 0.02 0.06 -0.05 -0.01 18 1 -0.09 0.02 -0.03 0.07 -0.01 0.01 -0.08 0.04 -0.01 19 8 -0.02 -0.02 -0.04 -0.02 -0.03 -0.05 0.01 -0.01 -0.02 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1144.9294 1158.7148 1171.4938 Red. masses -- 2.1952 2.0064 2.0797 Frc consts -- 1.6954 1.5872 1.6816 IR Inten -- 10.2386 20.8998 7.9319 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.28 0.00 0.09 0.03 -0.04 0.17 -0.02 -0.09 2 6 -0.09 -0.09 -0.10 -0.04 0.00 -0.02 -0.08 0.03 -0.01 3 1 -0.37 -0.40 0.32 0.02 -0.07 0.06 0.14 -0.07 0.06 4 1 -0.02 -0.03 0.28 -0.08 -0.11 0.08 -0.21 -0.26 0.12 5 6 0.17 0.13 0.09 0.08 -0.03 -0.01 0.15 -0.08 -0.06 6 1 0.14 0.05 0.19 0.25 -0.09 0.03 0.55 -0.19 -0.02 7 6 0.00 -0.02 -0.07 -0.07 -0.04 0.08 -0.06 0.09 0.10 8 1 -0.21 -0.15 0.10 -0.19 0.04 0.03 -0.06 0.27 -0.07 9 1 0.13 0.20 0.02 -0.34 -0.17 0.09 -0.20 -0.09 0.02 10 6 -0.07 0.04 0.09 0.20 0.08 0.00 -0.08 0.00 -0.12 11 1 -0.13 0.16 0.21 0.47 0.09 -0.09 -0.15 -0.11 -0.19 12 6 0.04 -0.04 -0.01 -0.12 -0.02 -0.06 0.06 0.01 0.06 13 1 0.10 -0.04 -0.02 0.28 -0.08 -0.07 -0.20 0.14 0.00 14 1 0.11 -0.02 -0.02 -0.10 0.28 0.14 0.14 -0.19 -0.12 15 1 0.02 0.00 0.02 -0.26 0.25 0.21 0.06 -0.09 -0.18 16 8 -0.02 -0.02 -0.04 -0.02 0.01 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.02 19 8 0.00 -0.01 -0.03 -0.02 -0.03 -0.03 0.01 0.03 0.05 20 8 -0.01 0.01 0.00 -0.01 0.03 0.01 0.01 -0.03 -0.01 28 29 30 A A A Frequencies -- 1186.1454 1273.6761 1290.0415 Red. masses -- 2.5381 2.5705 2.4866 Frc consts -- 2.1039 2.4569 2.4381 IR Inten -- 19.2828 7.0953 3.7328 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.09 0.09 0.03 -0.11 -0.05 -0.04 0.10 0.05 2 6 0.03 -0.07 0.02 -0.02 0.02 0.03 0.02 -0.03 -0.02 3 1 -0.24 -0.01 0.00 0.07 0.04 -0.02 -0.08 -0.03 0.01 4 1 0.10 0.11 -0.10 -0.09 -0.09 -0.07 0.10 0.10 0.05 5 6 -0.01 0.13 -0.16 0.04 -0.06 -0.11 -0.05 0.07 0.09 6 1 -0.09 0.27 -0.29 -0.03 0.09 -0.27 0.13 -0.08 0.22 7 6 0.01 -0.13 0.09 0.00 0.04 0.03 -0.01 -0.03 0.01 8 1 -0.14 0.03 -0.04 -0.57 0.05 0.12 0.65 0.05 -0.18 9 1 0.08 -0.25 -0.02 0.53 0.05 -0.15 -0.40 -0.06 0.12 10 6 -0.06 0.17 -0.08 -0.04 -0.05 0.05 0.00 0.05 -0.09 11 1 0.08 0.26 -0.07 0.15 0.18 0.17 -0.16 -0.18 -0.21 12 6 0.01 -0.10 0.07 0.02 0.03 -0.01 0.00 -0.01 0.04 13 1 0.10 0.14 -0.14 -0.10 -0.04 0.07 -0.05 0.11 -0.05 14 1 0.45 -0.11 -0.12 -0.08 -0.02 0.00 0.08 -0.06 -0.03 15 1 -0.23 0.14 -0.09 0.09 -0.04 0.03 -0.06 0.01 -0.11 16 8 0.01 -0.02 0.09 0.00 0.01 0.05 0.00 -0.01 -0.04 17 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 19 8 0.01 0.01 0.02 0.10 -0.17 -0.02 0.11 -0.17 0.04 20 8 0.01 -0.02 -0.01 -0.10 0.17 0.00 -0.10 0.15 -0.01 31 32 33 A A A Frequencies -- 1313.2542 1364.1533 1380.9569 Red. masses -- 1.2915 1.2805 1.2145 Frc consts -- 1.3123 1.4040 1.3646 IR Inten -- 1.1735 7.9220 1.8098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.06 0.04 -0.03 0.05 0.04 -0.15 -0.15 0.00 2 6 0.01 -0.04 -0.02 0.01 -0.02 0.00 0.02 0.05 0.03 3 1 -0.11 -0.04 0.01 -0.04 0.03 -0.04 -0.04 0.02 0.05 4 1 0.07 0.07 0.00 0.04 0.04 -0.02 -0.12 -0.19 0.00 5 6 -0.02 0.05 -0.01 -0.06 0.03 -0.01 0.03 0.04 -0.05 6 1 0.36 0.01 -0.04 0.34 -0.17 0.14 -0.28 -0.41 0.52 7 6 -0.08 -0.01 0.06 -0.01 0.02 0.04 0.05 -0.01 0.01 8 1 0.39 0.10 -0.12 0.11 0.04 -0.01 -0.07 0.03 -0.01 9 1 0.42 -0.02 -0.11 0.08 -0.08 -0.05 -0.19 -0.04 0.07 10 6 -0.06 -0.03 0.03 0.06 -0.08 -0.06 -0.08 -0.01 0.00 11 1 0.57 -0.03 -0.20 -0.12 0.61 0.55 0.35 0.16 -0.02 12 6 0.01 0.05 -0.04 0.01 -0.01 0.04 0.01 0.02 -0.01 13 1 0.04 -0.12 0.07 -0.15 0.09 -0.01 0.04 -0.06 0.04 14 1 -0.12 0.01 -0.01 -0.04 -0.04 0.03 0.00 -0.05 -0.05 15 1 0.17 -0.11 0.03 -0.13 0.11 -0.06 0.06 -0.05 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.02 -0.02 0.00 0.06 -0.05 -0.02 0.32 -0.22 -0.06 19 8 -0.01 0.01 0.00 -0.02 0.01 -0.04 0.01 0.00 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1384.4342 1415.8771 1422.4130 Red. masses -- 1.2017 1.2547 1.2544 Frc consts -- 1.3570 1.4819 1.4954 IR Inten -- 6.9985 15.1711 42.1703 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.01 -0.04 0.47 0.27 0.03 -0.03 -0.09 -0.04 2 6 -0.03 0.01 -0.01 -0.10 -0.09 0.05 -0.01 0.01 -0.01 3 1 0.10 -0.06 0.05 0.33 0.20 -0.35 0.04 -0.08 0.09 4 1 -0.01 0.02 0.07 0.17 0.43 -0.20 -0.01 -0.01 0.06 5 6 0.07 -0.04 0.04 0.02 0.01 -0.01 0.07 -0.02 0.01 6 1 -0.38 0.31 -0.27 -0.02 -0.02 0.05 -0.27 0.20 -0.17 7 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 -0.01 0.00 8 1 0.29 -0.01 -0.04 -0.06 0.00 0.01 0.27 -0.01 -0.06 9 1 -0.36 -0.09 0.07 -0.08 -0.02 0.03 0.16 0.03 -0.06 10 6 -0.06 -0.05 -0.03 -0.02 0.00 0.00 0.03 0.00 -0.01 11 1 0.37 0.39 0.16 0.07 0.03 -0.01 -0.13 -0.04 0.01 12 6 0.01 0.02 0.01 -0.02 0.01 0.00 0.04 -0.03 -0.01 13 1 -0.01 -0.02 0.04 0.10 -0.04 0.02 -0.23 0.11 -0.06 14 1 -0.06 -0.08 -0.04 0.06 -0.05 -0.06 -0.15 0.11 0.16 15 1 0.02 -0.02 -0.08 0.05 -0.07 -0.02 -0.12 0.16 0.03 16 8 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.05 0.02 17 8 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.00 18 1 -0.22 0.16 0.05 0.26 -0.19 -0.05 0.58 -0.41 -0.09 19 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.7647 1434.5689 1466.0176 Red. masses -- 1.3833 1.4318 1.0898 Frc consts -- 1.6545 1.7361 1.3799 IR Inten -- 29.1454 31.3712 3.3469 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.09 -0.03 -0.17 0.10 0.05 0.01 -0.07 -0.04 2 6 0.01 0.02 -0.01 0.04 0.00 -0.05 0.00 0.00 0.00 3 1 -0.02 -0.06 0.09 -0.10 -0.04 0.03 0.07 -0.06 0.05 4 1 -0.03 -0.07 0.04 0.02 -0.07 0.17 0.04 0.07 0.01 5 6 0.03 -0.01 0.00 -0.09 -0.05 0.07 -0.01 -0.01 0.01 6 1 -0.11 0.06 -0.05 0.43 0.25 -0.37 0.01 0.03 -0.04 7 6 -0.06 0.00 0.01 0.11 0.02 -0.02 0.01 -0.08 0.01 8 1 0.14 0.01 -0.04 -0.26 -0.03 0.09 -0.15 0.48 -0.46 9 1 0.14 0.04 -0.04 -0.32 -0.06 0.07 0.03 0.57 0.38 10 6 0.08 -0.02 -0.02 -0.05 0.00 0.01 0.01 -0.01 -0.01 11 1 -0.20 0.04 0.13 0.15 0.05 -0.03 0.00 0.04 0.03 12 6 -0.12 0.07 0.05 -0.01 0.01 0.00 0.01 0.01 0.00 13 1 0.53 -0.10 0.05 0.08 -0.07 0.05 -0.01 -0.07 0.06 14 1 0.35 -0.19 -0.31 0.04 -0.07 -0.07 -0.05 -0.08 -0.04 15 1 0.22 -0.39 -0.15 0.04 -0.04 -0.01 -0.06 0.07 0.00 16 8 0.00 0.01 0.01 0.00 0.04 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.15 -0.11 -0.02 0.40 -0.29 -0.07 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.1299 1494.5508 1505.4080 Red. masses -- 1.0666 1.0450 1.0476 Frc consts -- 1.4011 1.3753 1.3988 IR Inten -- 3.2873 7.2463 11.6470 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.49 0.27 -0.08 0.23 0.13 -0.18 0.04 0.06 2 6 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.02 3 1 -0.19 0.33 -0.37 -0.08 0.15 -0.18 0.23 -0.03 -0.03 4 1 -0.12 -0.32 0.18 -0.05 -0.14 0.10 0.07 0.08 0.28 5 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.14 0.02 -0.01 -0.04 0.01 -0.02 -0.03 -0.03 0.02 7 6 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.04 0.03 -0.04 -0.04 0.09 -0.08 0.01 0.04 -0.04 9 1 0.04 0.05 0.01 0.01 0.11 0.06 -0.02 0.02 0.02 10 6 0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.02 11 1 -0.06 -0.01 0.00 0.08 0.01 0.02 -0.01 0.06 0.04 12 6 0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.01 -0.03 13 1 -0.06 -0.22 0.19 0.16 0.45 -0.39 -0.31 0.03 0.01 14 1 -0.02 -0.20 -0.14 -0.04 0.35 0.28 0.49 0.31 0.01 15 1 -0.08 0.15 0.11 0.12 -0.29 -0.31 0.27 -0.13 0.53 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 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 -- 1509.1150 3052.3319 3054.0487 Red. masses -- 1.0520 1.0519 1.0508 Frc consts -- 1.4116 5.7744 5.7745 IR Inten -- 2.6251 3.1454 14.3577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.02 0.09 0.11 -0.15 0.36 -0.11 0.16 -0.38 2 6 -0.02 -0.01 -0.04 0.02 0.02 -0.01 -0.02 -0.03 0.01 3 1 0.50 -0.10 -0.01 -0.04 -0.29 -0.26 0.06 0.40 0.35 4 1 0.17 0.22 0.56 -0.25 0.15 0.03 0.29 -0.16 -0.03 5 6 0.00 0.01 -0.03 0.00 0.02 0.02 0.00 0.03 0.02 6 1 -0.03 -0.08 0.07 -0.04 -0.20 -0.18 -0.05 -0.30 -0.27 7 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.01 8 1 -0.05 -0.04 0.05 0.08 0.37 0.42 0.05 0.27 0.30 9 1 0.07 -0.04 -0.05 -0.12 0.21 -0.36 -0.07 0.12 -0.20 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.14 -0.02 0.00 -0.01 -0.05 -0.06 -0.01 -0.05 -0.07 14 1 -0.22 -0.15 -0.01 0.02 -0.04 0.06 0.03 -0.05 0.08 15 1 -0.13 0.06 -0.24 0.04 0.04 -0.01 0.05 0.05 -0.02 16 8 0.00 -0.01 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 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.9168 3061.9393 3102.2675 Red. masses -- 1.0443 1.0691 1.1008 Frc consts -- 5.7611 5.9054 6.2419 IR Inten -- 11.5268 23.7916 6.0824 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 -0.05 -0.04 0.06 -0.14 -0.02 0.03 -0.07 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 3 1 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.01 -0.07 -0.06 4 1 0.03 -0.02 0.00 0.10 -0.06 -0.01 0.00 0.00 0.00 5 6 0.00 -0.03 -0.02 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 6 1 0.05 0.30 0.27 0.09 0.54 0.48 0.02 0.10 0.09 7 6 0.00 0.00 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.08 8 1 0.00 0.00 0.00 0.04 0.21 0.24 0.07 0.42 0.44 9 1 -0.02 0.03 -0.05 -0.11 0.21 -0.35 0.20 -0.37 0.58 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 11 1 0.00 0.01 0.00 0.01 -0.02 0.03 -0.08 0.16 -0.20 12 6 -0.04 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 13 1 -0.08 -0.30 -0.38 0.03 0.12 0.15 0.00 0.00 -0.01 14 1 0.17 -0.32 0.47 -0.07 0.14 -0.20 0.00 0.00 0.00 15 1 0.33 0.31 -0.12 -0.14 -0.13 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 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.2224 3129.0169 3142.4121 Red. masses -- 1.0922 1.1022 1.0982 Frc consts -- 6.2771 6.3583 6.3891 IR Inten -- 0.1334 24.3169 20.4969 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.04 -0.09 0.18 -0.28 0.63 0.01 -0.01 0.02 2 6 0.00 0.00 0.01 -0.02 -0.02 -0.09 0.00 0.00 0.00 3 1 -0.01 -0.07 -0.06 0.07 0.50 0.42 0.00 0.03 0.02 4 1 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 0.10 0.09 0.00 0.01 0.01 7 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.02 0.08 0.08 0.01 0.05 0.06 0.01 0.06 0.07 9 1 0.05 -0.10 0.15 0.03 -0.05 0.08 0.03 -0.06 0.10 10 6 -0.02 0.04 -0.05 0.00 0.00 0.00 -0.01 0.03 -0.03 11 1 0.22 -0.47 0.60 0.02 -0.04 0.05 0.14 -0.30 0.38 12 6 0.00 -0.02 0.05 0.00 0.00 0.01 -0.02 0.00 -0.08 13 1 -0.05 -0.19 -0.22 -0.01 -0.04 -0.05 0.09 0.38 0.47 14 1 -0.11 0.21 -0.31 -0.02 0.05 -0.06 0.17 -0.32 0.44 15 1 0.17 0.15 -0.04 0.02 0.02 -0.01 -0.06 -0.05 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3148.1517 3148.4196 3805.2915 Red. masses -- 1.1025 1.1018 1.0684 Frc consts -- 6.4378 6.4349 9.1152 IR Inten -- 14.4945 12.1457 27.8635 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.06 0.15 0.06 -0.09 0.23 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 3 1 -0.03 -0.13 -0.12 -0.04 -0.20 -0.19 0.00 0.00 0.00 4 1 0.42 -0.23 -0.05 0.65 -0.35 -0.07 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 -0.02 -0.02 -0.01 -0.04 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.04 0.08 -0.10 0.03 -0.07 0.08 0.00 0.00 0.00 12 6 -0.04 -0.07 0.00 0.03 0.04 0.00 0.00 0.00 0.00 13 1 0.06 0.24 0.32 -0.04 -0.15 -0.20 0.00 0.00 0.00 14 1 -0.07 0.10 -0.16 0.05 -0.07 0.11 0.00 0.00 0.00 15 1 0.50 0.44 -0.17 -0.32 -0.29 0.11 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 0.03 0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 -0.83 -0.06 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 -- 794.346981742.036782071.31893 X 0.99921 -0.01406 -0.03725 Y 0.01274 0.99929 -0.03552 Z 0.03773 0.03502 0.99867 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10904 0.04972 0.04182 Rotational constants (GHZ): 2.27198 1.03599 0.87130 Zero-point vibrational energy 436042.9 (Joules/Mol) 104.21674 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.48 121.85 151.46 172.37 255.75 (Kelvin) 305.16 334.07 393.79 443.22 476.36 479.36 542.75 651.64 709.05 754.86 843.36 1163.29 1225.58 1299.42 1324.52 1402.84 1463.27 1488.90 1555.25 1647.30 1667.13 1685.52 1706.60 1832.53 1856.08 1889.48 1962.71 1986.89 1991.89 2037.13 2046.53 2049.92 2064.02 2109.27 2148.28 2150.32 2165.94 2171.28 4391.62 4394.09 4402.53 4405.44 4463.47 4493.61 4501.95 4521.22 4529.48 4529.87 5474.96 Zero-point correction= 0.166080 (Hartree/Particle) Thermal correction to Energy= 0.177004 Thermal correction to Enthalpy= 0.177948 Thermal correction to Gibbs Free Energy= 0.128621 Sum of electronic and zero-point Energies= -497.700863 Sum of electronic and thermal Energies= -497.689939 Sum of electronic and thermal Enthalpies= -497.688994 Sum of electronic and thermal Free Energies= -497.738322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.072 38.330 103.818 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.440 Vibrational 109.294 32.368 32.386 Vibration 1 0.594 1.982 5.442 Vibration 2 0.601 1.960 3.779 Vibration 3 0.605 1.945 3.354 Vibration 4 0.609 1.933 3.104 Vibration 5 0.628 1.870 2.352 Vibration 6 0.643 1.822 2.026 Vibration 7 0.653 1.792 1.862 Vibration 8 0.676 1.722 1.573 Vibration 9 0.698 1.658 1.373 Vibration 10 0.713 1.613 1.255 Vibration 11 0.715 1.609 1.245 Vibration 12 0.748 1.519 1.050 Vibration 13 0.811 1.354 0.787 Vibration 14 0.849 1.266 0.676 Vibration 15 0.880 1.195 0.599 Vibration 16 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.689534D-59 -59.161444 -136.224260 Total V=0 0.169773D+18 17.229869 39.673239 Vib (Bot) 0.922038D-73 -73.035251 -168.169881 Vib (Bot) 1 0.567364D+01 0.753861 1.735830 Vib (Bot) 2 0.242996D+01 0.385599 0.887876 Vib (Bot) 3 0.194744D+01 0.289464 0.666515 Vib (Bot) 4 0.170584D+01 0.231938 0.534057 Vib (Bot) 5 0.113080D+01 0.053385 0.122923 Vib (Bot) 6 0.935657D+00 -0.028883 -0.066507 Vib (Bot) 7 0.847444D+00 -0.071889 -0.165531 Vib (Bot) 8 0.704772D+00 -0.151951 -0.349881 Vib (Bot) 9 0.614515D+00 -0.211467 -0.486922 Vib (Bot) 10 0.563957D+00 -0.248754 -0.572777 Vib (Bot) 11 0.559713D+00 -0.252034 -0.580330 Vib (Bot) 12 0.480222D+00 -0.318558 -0.733508 Vib (Bot) 13 0.377734D+00 -0.422814 -0.973565 Vib (Bot) 14 0.335619D+00 -0.474153 -1.091778 Vib (Bot) 15 0.306345D+00 -0.513789 -1.183043 Vib (Bot) 16 0.258356D+00 -0.587781 -1.353416 Vib (V=0) 0.227019D+04 3.356062 7.727619 Vib (V=0) 1 0.619563D+01 0.792085 1.823843 Vib (V=0) 2 0.298087D+01 0.474343 1.092215 Vib (V=0) 3 0.251060D+01 0.399778 0.920522 Vib (V=0) 4 0.227761D+01 0.357479 0.823125 Vib (V=0) 5 0.173641D+01 0.239652 0.551818 Vib (V=0) 6 0.156087D+01 0.193368 0.445246 Vib (V=0) 7 0.148395D+01 0.171420 0.394709 Vib (V=0) 8 0.136412D+01 0.134853 0.310510 Vib (V=0) 9 0.129223D+01 0.111340 0.256370 Vib (V=0) 10 0.125369D+01 0.098190 0.226091 Vib (V=0) 11 0.125052D+01 0.097090 0.223559 Vib (V=0) 12 0.119326D+01 0.076736 0.176691 Vib (V=0) 13 0.112664D+01 0.051787 0.119244 Vib (V=0) 14 0.110220D+01 0.042259 0.097305 Vib (V=0) 15 0.108638D+01 0.035984 0.082856 Vib (V=0) 16 0.106280D+01 0.026453 0.060910 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.606043D+06 5.782504 13.314707 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001898 -0.000004742 -0.000005763 2 6 -0.000009434 0.000012677 0.000009935 3 1 -0.000001460 -0.000005554 0.000004824 4 1 0.000003216 0.000000211 -0.000000266 5 6 -0.000007278 -0.000022326 -0.000019416 6 1 -0.000006322 0.000013387 -0.000005259 7 6 -0.000020089 0.000014395 0.000003576 8 1 0.000001191 -0.000009769 0.000003168 9 1 -0.000005005 -0.000009803 -0.000005533 10 6 0.000002082 -0.000024522 0.000011825 11 1 0.000003715 0.000007744 0.000005301 12 6 0.000004893 0.000001362 0.000005773 13 1 -0.000000204 -0.000005769 0.000003232 14 1 -0.000003495 -0.000003740 -0.000006781 15 1 0.000000624 0.000005420 -0.000001107 16 8 0.000019796 0.000018241 0.000011530 17 8 -0.000004609 -0.000017558 0.000008150 18 1 0.000002110 0.000022359 0.000002374 19 8 0.000045792 0.000060957 -0.000018345 20 8 -0.000023626 -0.000052970 -0.000007218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060957 RMS 0.000015766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058244 RMS 0.000012281 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 --- 0.00190 0.00235 0.00280 0.00322 0.00524 Eigenvalues --- 0.00709 0.01343 0.03452 0.03667 0.03832 Eigenvalues --- 0.03958 0.04379 0.04452 0.04515 0.04528 Eigenvalues --- 0.05496 0.05590 0.06719 0.07021 0.07545 Eigenvalues --- 0.10913 0.12434 0.12517 0.13093 0.13508 Eigenvalues --- 0.14345 0.14579 0.17324 0.18028 0.18398 Eigenvalues --- 0.19301 0.19796 0.22734 0.24460 0.27296 Eigenvalues --- 0.28540 0.30353 0.30788 0.32277 0.33297 Eigenvalues --- 0.33534 0.33960 0.34030 0.34160 0.34212 Eigenvalues --- 0.34489 0.34869 0.34944 0.35029 0.35194 Eigenvalues --- 0.36909 0.43212 0.51925 0.53863 Angle between quadratic step and forces= 73.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031246 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06072 0.00001 0.00000 0.00002 0.00002 2.06075 R2 2.06097 0.00001 0.00000 0.00002 0.00002 2.06099 R3 2.05613 0.00000 0.00000 0.00001 0.00001 2.05614 R4 2.86619 -0.00001 0.00000 -0.00006 -0.00006 2.86613 R5 2.06547 0.00001 0.00000 0.00003 0.00003 2.06550 R6 2.87387 0.00000 0.00000 0.00002 0.00002 2.87389 R7 2.69448 0.00003 0.00000 0.00011 0.00011 2.69459 R8 2.06528 0.00001 0.00000 0.00003 0.00003 2.06530 R9 2.06344 0.00001 0.00000 0.00003 0.00003 2.06348 R10 2.87524 -0.00003 0.00000 -0.00009 -0.00009 2.87515 R11 2.05584 0.00001 0.00000 0.00003 0.00003 2.05587 R12 2.85852 0.00000 0.00000 -0.00002 -0.00002 2.85850 R13 2.76028 0.00002 0.00000 0.00013 0.00013 2.76041 R14 2.05829 0.00001 0.00000 0.00002 0.00002 2.05831 R15 2.06035 0.00001 0.00000 0.00003 0.00003 2.06038 R16 2.05669 0.00000 0.00000 0.00001 0.00001 2.05669 R17 2.68344 0.00000 0.00000 -0.00003 -0.00003 2.68341 R18 1.82181 0.00002 0.00000 0.00003 0.00003 1.82184 R19 2.45881 -0.00006 0.00000 -0.00013 -0.00013 2.45868 A1 1.89792 0.00000 0.00000 -0.00002 -0.00002 1.89790 A2 1.89174 0.00000 0.00000 -0.00001 -0.00001 1.89173 A3 1.92637 0.00000 0.00000 -0.00001 -0.00001 1.92635 A4 1.89685 0.00000 0.00000 0.00001 0.00001 1.89686 A5 1.92871 0.00000 0.00000 0.00000 0.00000 1.92870 A6 1.92149 0.00000 0.00000 0.00004 0.00004 1.92153 A7 1.91750 0.00000 0.00000 0.00005 0.00005 1.91755 A8 1.96635 0.00000 0.00000 -0.00002 -0.00002 1.96634 A9 1.94579 0.00000 0.00000 -0.00001 -0.00001 1.94578 A10 1.91404 0.00000 0.00000 0.00004 0.00004 1.91408 A11 1.88621 0.00000 0.00000 -0.00003 -0.00003 1.88617 A12 1.83077 0.00001 0.00000 -0.00004 -0.00004 1.83073 A13 1.89974 0.00001 0.00000 0.00000 0.00000 1.89975 A14 1.89765 0.00001 0.00000 0.00003 0.00003 1.89768 A15 2.00517 -0.00004 0.00000 -0.00010 -0.00010 2.00508 A16 1.86789 -0.00001 0.00000 -0.00005 -0.00005 1.86784 A17 1.88213 0.00002 0.00000 0.00011 0.00011 1.88224 A18 1.90654 0.00001 0.00000 0.00000 0.00000 1.90655 A19 1.93072 0.00000 0.00000 0.00004 0.00004 1.93075 A20 1.97090 0.00001 0.00000 0.00006 0.00006 1.97096 A21 1.90560 -0.00003 0.00000 -0.00019 -0.00019 1.90541 A22 1.95143 0.00000 0.00000 0.00005 0.00005 1.95148 A23 1.84726 0.00000 0.00000 -0.00004 -0.00004 1.84723 A24 1.85148 0.00002 0.00000 0.00007 0.00007 1.85155 A25 1.91097 0.00000 0.00000 0.00002 0.00002 1.91099 A26 1.93511 0.00000 0.00000 -0.00001 -0.00001 1.93510 A27 1.93543 -0.00001 0.00000 -0.00002 -0.00002 1.93541 A28 1.89004 0.00000 0.00000 -0.00002 -0.00002 1.89002 A29 1.89373 0.00000 0.00000 0.00003 0.00003 1.89376 A30 1.89751 0.00000 0.00000 0.00000 0.00000 1.89752 A31 1.89435 0.00003 0.00000 0.00006 0.00006 1.89441 A32 1.76781 0.00002 0.00000 0.00010 0.00010 1.76792 A33 1.96935 0.00000 0.00000 0.00002 0.00002 1.96937 D1 -1.01037 0.00000 0.00000 -0.00002 -0.00002 -1.01039 D2 1.12926 0.00000 0.00000 0.00005 0.00005 1.12931 D3 -3.10093 0.00000 0.00000 -0.00001 -0.00001 -3.10094 D4 -3.11037 0.00000 0.00000 0.00001 0.00001 -3.11036 D5 -0.97074 0.00000 0.00000 0.00009 0.00009 -0.97065 D6 1.08226 0.00000 0.00000 0.00002 0.00002 1.08228 D7 1.07731 0.00000 0.00000 -0.00002 -0.00002 1.07729 D8 -3.06625 0.00000 0.00000 0.00005 0.00005 -3.06620 D9 -1.01325 0.00000 0.00000 -0.00001 -0.00001 -1.01326 D10 1.08930 0.00000 0.00000 0.00020 0.00020 1.08950 D11 -0.93970 0.00000 0.00000 0.00024 0.00024 -0.93946 D12 -3.08187 0.00000 0.00000 0.00028 0.00028 -3.08159 D13 -3.05232 0.00000 0.00000 0.00029 0.00029 -3.05204 D14 1.20186 0.00000 0.00000 0.00033 0.00033 1.20219 D15 -0.94031 0.00000 0.00000 0.00037 0.00037 -0.93994 D16 -1.03044 0.00000 0.00000 0.00025 0.00025 -1.03020 D17 -3.05945 0.00000 0.00000 0.00029 0.00029 -3.05916 D18 1.08157 0.00000 0.00000 0.00033 0.00033 1.08190 D19 1.28732 0.00000 0.00000 -0.00039 -0.00039 1.28693 D20 -0.82164 0.00000 0.00000 -0.00043 -0.00043 -0.82207 D21 -2.86269 0.00000 0.00000 -0.00044 -0.00044 -2.86313 D22 -0.89419 0.00000 0.00000 -0.00007 -0.00007 -0.89427 D23 -3.09622 0.00000 0.00000 -0.00021 -0.00021 -3.09643 D24 1.13188 -0.00001 0.00000 -0.00021 -0.00021 1.13167 D25 1.22743 0.00000 0.00000 -0.00005 -0.00005 1.22738 D26 -0.97459 0.00000 0.00000 -0.00019 -0.00019 -0.97478 D27 -3.02968 -0.00001 0.00000 -0.00018 -0.00018 -3.02987 D28 -3.03158 0.00001 0.00000 -0.00005 -0.00005 -3.03162 D29 1.04958 0.00000 0.00000 -0.00018 -0.00018 1.04940 D30 -1.00551 -0.00001 0.00000 -0.00018 -0.00018 -1.00569 D31 1.07914 0.00001 0.00000 -0.00025 -0.00025 1.07889 D32 -1.00521 0.00001 0.00000 -0.00023 -0.00023 -1.00544 D33 -3.11492 0.00001 0.00000 -0.00021 -0.00021 -3.11514 D34 -1.11176 0.00000 0.00000 -0.00038 -0.00038 -1.11213 D35 3.08708 0.00000 0.00000 -0.00036 -0.00036 3.08672 D36 0.97737 0.00000 0.00000 -0.00034 -0.00034 0.97703 D37 -3.11747 -0.00001 0.00000 -0.00040 -0.00040 -3.11787 D38 1.08137 -0.00001 0.00000 -0.00038 -0.00038 1.08099 D39 -1.02834 -0.00001 0.00000 -0.00036 -0.00036 -1.02871 D40 -1.59315 0.00001 0.00000 -0.00017 -0.00017 -1.59332 D41 0.48554 0.00000 0.00000 -0.00025 -0.00025 0.48529 D42 2.56121 0.00000 0.00000 -0.00018 -0.00018 2.56103 D43 1.67113 0.00001 0.00000 0.00071 0.00071 1.67184 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-3.000675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.093 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5208 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4259 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5215 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4607 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.42 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9641 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7427 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3889 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3727 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6815 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5068 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0934 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8645 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.6637 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.4857 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6666 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0717 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.8953 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8473 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7273 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.888 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0221 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.838 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.2369 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.622 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.9245 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.1828 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.8088 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.8403 -DE/DX = 0.0 ! ! A24 A(12,10,19) 106.082 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.4908 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8734 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8919 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2912 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5027 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7196 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5382 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2882 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.8352 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.8899 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.7016 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.6704 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.2109 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.6193 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.0087 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.7253 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.6832 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.0552 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.4122 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -53.8411 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -176.5782 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.8853 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 68.8614 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.8757 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -59.0401 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.2933 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 61.9695 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.7582 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.0764 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -164.0201 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -51.2335 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -177.4002 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 64.8518 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 70.3267 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.8399 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -173.5879 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -173.6966 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.1368 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -57.6112 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 61.8301 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.5944 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.472 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -63.6989 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 176.8766 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 55.9991 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -178.6178 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 61.9578 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.9198 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -91.2808 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 27.8193 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 146.7467 -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 17:49:24 2017.