Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105288/Gau-12623.inp" -scrdir="/scratch/8105288/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12636. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p20.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 -1.08595 -0.93964 2.42873 6 -1.44447 -1.13944 1.41236 1 -1.10547 -2.1364 1.11274 1 -2.53838 -1.13531 1.42812 6 -0.94097 -0.05849 0.46362 1 -1.33585 0.91781 0.75397 6 0.58569 0.03659 0.34217 1 0.99194 0.08728 1.36277 6 1.26127 -1.10664 -0.4285 1 0.97483 -1.03659 -1.484 1 0.85142 -2.05386 -0.05759 6 2.78793 -1.11225 -0.28658 1 3.08918 -1.22032 0.76318 1 3.22602 -0.18547 -0.66938 1 3.221 -1.94942 -0.84581 8 -1.46454 -0.31641 -0.88924 8 -2.7119 0.10307 -1.02206 8 0.97731 1.22963 -0.34676 8 0.69182 2.35485 0.54309 1 0.2731 2.96421 -0.09139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5238 estimate D2E/DX2 ! ! R5 R(5,6) 1.0924 estimate D2E/DX2 ! ! R6 R(5,7) 1.5344 estimate D2E/DX2 ! ! R7 R(5,16) 1.4734 estimate D2E/DX2 ! ! R8 R(7,8) 1.0997 estimate D2E/DX2 ! ! R9 R(7,9) 1.5354 estimate D2E/DX2 ! ! R10 R(7,18) 1.4322 estimate D2E/DX2 ! ! R11 R(9,10) 1.0959 estimate D2E/DX2 ! ! R12 R(9,11) 1.0967 estimate D2E/DX2 ! ! R13 R(9,12) 1.5333 estimate D2E/DX2 ! ! R14 R(12,13) 1.0975 estimate D2E/DX2 ! ! R15 R(12,14) 1.0943 estimate D2E/DX2 ! ! R16 R(12,15) 1.096 estimate D2E/DX2 ! ! R17 R(16,17) 1.3227 estimate D2E/DX2 ! ! R18 R(18,19) 1.4627 estimate D2E/DX2 ! ! R19 R(19,20) 0.9743 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5705 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2398 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8727 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4813 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9169 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6738 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.4288 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.9594 estimate D2E/DX2 ! ! A9 A(2,5,16) 109.2739 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.9833 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.7856 estimate D2E/DX2 ! ! A12 A(7,5,16) 106.9612 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.275 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.5546 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.2069 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.7325 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.88 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.9805 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.7137 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.9941 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.2278 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.4542 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.4643 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.733 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2366 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2944 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4273 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9459 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7218 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.0743 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.8265 estimate D2E/DX2 ! ! A32 A(7,18,19) 107.1456 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.7208 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.2921 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.5046 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.2543 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.0144 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.1889 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.0522 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.5685 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.6348 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.3937 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -50.6942 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 72.0314 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -168.4401 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 73.8649 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -163.4095 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -43.881 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -172.2011 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -49.4755 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 70.053 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 80.3535 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -38.5355 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -154.6161 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 68.133 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -46.9839 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -168.7001 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -170.4542 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 74.4289 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -47.2873 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -54.7558 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -169.8727 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 68.4111 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 70.2309 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -47.1478 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -164.1207 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 59.9532 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -60.4617 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 179.5056 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.851 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.7341 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -58.2986 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.7829 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.8022 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.7695 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -135.0833 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 -1.085946 -0.939643 2.428734 2 6 0 -1.444467 -1.139444 1.412355 3 1 0 -1.105468 -2.136401 1.112737 4 1 0 -2.538380 -1.135306 1.428119 5 6 0 -0.940971 -0.058494 0.463615 6 1 0 -1.335850 0.917806 0.753967 7 6 0 0.585688 0.036594 0.342169 8 1 0 0.991935 0.087281 1.362774 9 6 0 1.261265 -1.106638 -0.428495 10 1 0 0.974826 -1.036593 -1.484004 11 1 0 0.851416 -2.053858 -0.057594 12 6 0 2.787925 -1.112249 -0.286577 13 1 0 3.089182 -1.220315 0.763179 14 1 0 3.226020 -0.185467 -0.669376 15 1 0 3.220999 -1.949419 -0.845809 16 8 0 -1.464536 -0.316409 -0.889239 17 8 0 -2.711900 0.103066 -1.022058 18 8 0 0.977308 1.229633 -0.346758 19 8 0 0.691819 2.354847 0.543087 20 1 0 0.273095 2.964207 -0.091389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096122 0.000000 3 H 1.778893 1.094813 0.000000 4 H 1.774564 1.094034 1.776202 0.000000 5 C 2.158503 1.523834 2.183144 2.154416 0.000000 6 H 2.513446 2.162764 3.083824 2.473020 1.092426 7 C 2.846252 2.578739 2.859317 3.508908 1.534431 8 H 2.551163 2.728254 3.066982 3.736591 2.136788 9 C 3.701492 3.272734 3.006199 4.229083 2.596981 10 H 4.423313 3.775242 3.504321 4.564299 2.901754 11 H 3.343153 2.875410 2.281640 3.813371 2.732359 12 C 4.733876 4.560729 4.262098 5.595555 3.946879 13 H 4.503837 4.580605 4.307725 5.667347 4.204961 14 H 5.362846 5.201646 5.073841 6.207253 4.320139 15 H 5.503822 5.246135 4.752808 6.245316 4.755227 16 O 3.397160 2.444407 2.729324 2.682141 1.473382 17 O 3.954609 3.012737 3.486142 2.750826 2.317221 18 O 4.082417 3.817329 4.218799 4.593821 2.448626 19 O 4.191632 4.186814 4.870939 4.837214 2.914881 20 H 4.841287 4.695872 5.419092 5.198010 3.304347 6 7 8 9 10 6 H 0.000000 7 C 2.153699 0.000000 8 H 2.545388 1.099655 0.000000 9 C 3.498799 1.535352 2.169476 0.000000 10 H 3.763962 2.153617 3.060642 1.095926 0.000000 11 H 3.778035 2.144857 2.573260 1.096708 1.756332 12 C 4.712682 2.562227 2.717501 1.533252 2.174140 13 H 4.914525 2.832764 2.543180 2.185015 3.090969 14 H 4.904465 2.836175 3.032352 2.183310 2.540848 15 H 5.616506 3.507193 3.740951 2.173704 2.507157 16 O 2.059119 2.417518 3.356900 2.875194 2.612068 17 O 2.389891 3.569260 4.405232 4.195443 3.886408 18 O 2.580607 1.432246 2.056133 2.354883 2.535570 19 O 2.494193 2.329362 2.429776 3.640071 3.961194 20 H 2.736985 2.976005 3.302730 4.202606 4.293973 11 12 13 14 15 11 H 0.000000 12 C 2.165439 0.000000 13 H 2.525086 1.097461 0.000000 14 H 3.082841 1.094252 1.772526 0.000000 15 H 2.499423 1.095969 1.771387 1.772761 0.000000 16 O 3.012307 4.368064 4.927868 4.697531 4.962141 17 O 4.275480 5.680317 6.212162 5.955378 6.280370 18 O 3.298602 2.960805 3.419681 2.676433 3.922955 19 O 4.452299 4.135548 4.310171 3.787537 5.181939 20 H 5.051393 4.793742 5.115746 4.355948 5.779534 16 17 18 19 20 16 O 0.000000 17 O 1.322693 0.000000 18 O 2.940601 3.916049 0.000000 19 O 3.719816 4.370984 1.462681 0.000000 20 H 3.797153 4.238215 1.889412 0.974274 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 -1.085946 -0.939643 2.428734 2 6 0 -1.444467 -1.139444 1.412355 3 1 0 -1.105468 -2.136401 1.112737 4 1 0 -2.538380 -1.135306 1.428119 5 6 0 -0.940971 -0.058494 0.463615 6 1 0 -1.335850 0.917806 0.753967 7 6 0 0.585688 0.036594 0.342169 8 1 0 0.991935 0.087281 1.362774 9 6 0 1.261265 -1.106638 -0.428495 10 1 0 0.974826 -1.036593 -1.484004 11 1 0 0.851416 -2.053858 -0.057594 12 6 0 2.787925 -1.112249 -0.286577 13 1 0 3.089182 -1.220315 0.763179 14 1 0 3.226020 -0.185467 -0.669376 15 1 0 3.220999 -1.949419 -0.845809 16 8 0 -1.464536 -0.316409 -0.889239 17 8 0 -2.711900 0.103066 -1.022058 18 8 0 0.977308 1.229633 -0.346758 19 8 0 0.691819 2.354847 0.543087 20 1 0 0.273095 2.964207 -0.091389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8815662 1.1141583 0.9057959 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.5152788940 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.5035646831 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-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) = -497.860389981 A.U. after 19 cycles NFock= 19 Conv=0.71D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37132 -19.32462 -19.32407 -19.32106 -10.36148 Alpha occ. eigenvalues -- -10.36126 -10.30132 -10.29900 -10.28241 -1.29208 Alpha occ. eigenvalues -- -1.22966 -1.03700 -0.98502 -0.88704 -0.86051 Alpha occ. eigenvalues -- -0.78638 -0.72975 -0.68216 -0.63653 -0.61442 Alpha occ. eigenvalues -- -0.60342 -0.58945 -0.57003 -0.54316 -0.52568 Alpha occ. eigenvalues -- -0.51233 -0.50035 -0.49386 -0.48413 -0.46674 Alpha occ. eigenvalues -- -0.44714 -0.43726 -0.42550 -0.42300 -0.37079 Alpha occ. eigenvalues -- -0.36809 -0.35440 Alpha virt. eigenvalues -- 0.02934 0.03286 0.03667 0.04190 0.05324 Alpha virt. eigenvalues -- 0.05534 0.05745 0.06465 0.07168 0.07332 Alpha virt. eigenvalues -- 0.07917 0.08845 0.10392 0.10698 0.11266 Alpha virt. eigenvalues -- 0.11417 0.11768 0.11944 0.12540 0.12727 Alpha virt. eigenvalues -- 0.13554 0.14147 0.14551 0.14953 0.15158 Alpha virt. eigenvalues -- 0.15473 0.15904 0.16451 0.16637 0.17446 Alpha virt. eigenvalues -- 0.17912 0.19063 0.19633 0.20045 0.20691 Alpha virt. eigenvalues -- 0.21206 0.21574 0.21887 0.22167 0.22300 Alpha virt. eigenvalues -- 0.23065 0.24047 0.24428 0.25157 0.25218 Alpha virt. eigenvalues -- 0.25493 0.26460 0.26682 0.27605 0.28058 Alpha virt. eigenvalues -- 0.28168 0.28929 0.29765 0.29798 0.30898 Alpha virt. eigenvalues -- 0.31419 0.31557 0.32539 0.32931 0.33195 Alpha virt. eigenvalues -- 0.33805 0.34162 0.34396 0.35017 0.35235 Alpha virt. eigenvalues -- 0.35977 0.36265 0.36876 0.37760 0.37934 Alpha virt. eigenvalues -- 0.38171 0.38610 0.38837 0.39530 0.40064 Alpha virt. eigenvalues -- 0.40674 0.40869 0.41149 0.41917 0.42170 Alpha virt. eigenvalues -- 0.42529 0.42929 0.43445 0.43566 0.44554 Alpha virt. eigenvalues -- 0.44793 0.45814 0.45922 0.46711 0.47257 Alpha virt. eigenvalues -- 0.47769 0.48132 0.48230 0.48875 0.49554 Alpha virt. eigenvalues -- 0.50065 0.50723 0.51195 0.51711 0.52790 Alpha virt. eigenvalues -- 0.52979 0.53762 0.54406 0.54529 0.55243 Alpha virt. eigenvalues -- 0.55920 0.56181 0.57794 0.57944 0.58079 Alpha virt. eigenvalues -- 0.59164 0.59534 0.60535 0.61488 0.61986 Alpha virt. eigenvalues -- 0.62631 0.62891 0.63257 0.64019 0.64534 Alpha virt. eigenvalues -- 0.66430 0.67059 0.67682 0.68846 0.70014 Alpha virt. eigenvalues -- 0.70389 0.70839 0.71604 0.72644 0.72843 Alpha virt. eigenvalues -- 0.73129 0.74233 0.75501 0.75750 0.76154 Alpha virt. eigenvalues -- 0.76963 0.77556 0.78240 0.78508 0.79149 Alpha virt. eigenvalues -- 0.80245 0.80707 0.81811 0.82231 0.82674 Alpha virt. eigenvalues -- 0.82869 0.83679 0.83873 0.84483 0.85745 Alpha virt. eigenvalues -- 0.85936 0.87191 0.87558 0.87794 0.88692 Alpha virt. eigenvalues -- 0.89135 0.89260 0.90006 0.90620 0.91091 Alpha virt. eigenvalues -- 0.91841 0.92638 0.93565 0.94191 0.94515 Alpha virt. eigenvalues -- 0.94724 0.95728 0.96449 0.97200 0.97794 Alpha virt. eigenvalues -- 0.98376 0.99171 0.99844 1.00443 1.01025 Alpha virt. eigenvalues -- 1.01129 1.02222 1.03079 1.03372 1.03591 Alpha virt. eigenvalues -- 1.04689 1.05235 1.05614 1.06496 1.06964 Alpha virt. eigenvalues -- 1.07442 1.08051 1.09452 1.10500 1.10691 Alpha virt. eigenvalues -- 1.10802 1.11324 1.12172 1.13321 1.13706 Alpha virt. eigenvalues -- 1.14064 1.14930 1.15930 1.17005 1.18151 Alpha virt. eigenvalues -- 1.18652 1.19286 1.20068 1.20330 1.21244 Alpha virt. eigenvalues -- 1.22691 1.23149 1.23595 1.24298 1.24766 Alpha virt. eigenvalues -- 1.25402 1.27365 1.27514 1.28203 1.28565 Alpha virt. eigenvalues -- 1.29541 1.30362 1.30915 1.31908 1.32338 Alpha virt. eigenvalues -- 1.33581 1.34544 1.35760 1.37530 1.37808 Alpha virt. eigenvalues -- 1.38391 1.39435 1.40015 1.40260 1.41646 Alpha virt. eigenvalues -- 1.42503 1.43516 1.43985 1.45675 1.46199 Alpha virt. eigenvalues -- 1.46255 1.47350 1.48227 1.49183 1.49580 Alpha virt. eigenvalues -- 1.50263 1.51606 1.51932 1.52839 1.53294 Alpha virt. eigenvalues -- 1.53564 1.54584 1.55273 1.55740 1.56426 Alpha virt. eigenvalues -- 1.57430 1.57698 1.58724 1.59209 1.60004 Alpha virt. eigenvalues -- 1.60455 1.61875 1.62295 1.62594 1.63440 Alpha virt. eigenvalues -- 1.64548 1.65053 1.66102 1.66365 1.67899 Alpha virt. eigenvalues -- 1.68187 1.69171 1.69711 1.70739 1.72115 Alpha virt. eigenvalues -- 1.73199 1.73765 1.74272 1.74839 1.76316 Alpha virt. eigenvalues -- 1.76617 1.77020 1.78665 1.79408 1.80142 Alpha virt. eigenvalues -- 1.81269 1.82042 1.82548 1.83850 1.84227 Alpha virt. eigenvalues -- 1.84378 1.85168 1.86689 1.87612 1.88258 Alpha virt. eigenvalues -- 1.88747 1.90415 1.91396 1.91955 1.92911 Alpha virt. eigenvalues -- 1.95254 1.95914 1.97649 1.98411 2.00305 Alpha virt. eigenvalues -- 2.01228 2.02384 2.02686 2.04799 2.05313 Alpha virt. eigenvalues -- 2.06566 2.07429 2.08772 2.09813 2.10010 Alpha virt. eigenvalues -- 2.10908 2.11142 2.12665 2.12981 2.13498 Alpha virt. eigenvalues -- 2.14539 2.14983 2.15739 2.16922 2.17661 Alpha virt. eigenvalues -- 2.18247 2.20169 2.20444 2.22496 2.23456 Alpha virt. eigenvalues -- 2.23924 2.24890 2.25847 2.27684 2.28474 Alpha virt. eigenvalues -- 2.29399 2.31849 2.32349 2.33551 2.34187 Alpha virt. eigenvalues -- 2.35317 2.38029 2.39227 2.39712 2.41227 Alpha virt. eigenvalues -- 2.42794 2.44443 2.45984 2.46217 2.47406 Alpha virt. eigenvalues -- 2.47863 2.49438 2.51040 2.52298 2.54707 Alpha virt. eigenvalues -- 2.55060 2.56403 2.57487 2.59678 2.61936 Alpha virt. eigenvalues -- 2.63460 2.66601 2.66810 2.71526 2.72625 Alpha virt. eigenvalues -- 2.73563 2.73678 2.77637 2.79222 2.79968 Alpha virt. eigenvalues -- 2.81214 2.83344 2.85805 2.88045 2.88605 Alpha virt. eigenvalues -- 2.89764 2.91431 2.92744 2.94546 2.97016 Alpha virt. eigenvalues -- 2.97243 3.01891 3.03424 3.05104 3.07615 Alpha virt. eigenvalues -- 3.10084 3.11856 3.14253 3.15269 3.18980 Alpha virt. eigenvalues -- 3.20512 3.21838 3.24030 3.25405 3.26298 Alpha virt. eigenvalues -- 3.28414 3.30892 3.31406 3.34194 3.35833 Alpha virt. eigenvalues -- 3.37071 3.38287 3.39836 3.40971 3.41689 Alpha virt. eigenvalues -- 3.43293 3.43774 3.45097 3.46063 3.48948 Alpha virt. eigenvalues -- 3.49672 3.50254 3.50888 3.51756 3.52883 Alpha virt. eigenvalues -- 3.54726 3.56157 3.57132 3.57810 3.58477 Alpha virt. eigenvalues -- 3.60695 3.62209 3.64005 3.65923 3.66716 Alpha virt. eigenvalues -- 3.67211 3.68875 3.70120 3.71707 3.71948 Alpha virt. eigenvalues -- 3.73679 3.74400 3.76112 3.77603 3.78356 Alpha virt. eigenvalues -- 3.79333 3.80257 3.81942 3.82721 3.83974 Alpha virt. eigenvalues -- 3.86256 3.88340 3.89304 3.91207 3.92886 Alpha virt. eigenvalues -- 3.94780 3.96039 3.96483 3.99409 4.00312 Alpha virt. eigenvalues -- 4.00782 4.02826 4.03497 4.03950 4.04771 Alpha virt. eigenvalues -- 4.05884 4.07522 4.08642 4.09398 4.10437 Alpha virt. eigenvalues -- 4.11863 4.14177 4.14853 4.16163 4.17864 Alpha virt. eigenvalues -- 4.18785 4.19555 4.22160 4.23952 4.25315 Alpha virt. eigenvalues -- 4.25829 4.26732 4.30024 4.30937 4.32460 Alpha virt. eigenvalues -- 4.33676 4.35942 4.36914 4.38615 4.39965 Alpha virt. eigenvalues -- 4.41712 4.43850 4.44892 4.46983 4.47509 Alpha virt. eigenvalues -- 4.48480 4.50697 4.51231 4.54328 4.55439 Alpha virt. eigenvalues -- 4.56501 4.57400 4.59014 4.60288 4.61322 Alpha virt. eigenvalues -- 4.62734 4.63520 4.64366 4.65750 4.67126 Alpha virt. eigenvalues -- 4.69721 4.72295 4.73471 4.74679 4.78116 Alpha virt. eigenvalues -- 4.79364 4.80762 4.82662 4.83573 4.88171 Alpha virt. eigenvalues -- 4.90716 4.92455 4.93223 4.94219 4.95419 Alpha virt. eigenvalues -- 4.96625 4.98552 5.00844 5.01748 5.03212 Alpha virt. eigenvalues -- 5.03750 5.05550 5.07780 5.09284 5.10600 Alpha virt. eigenvalues -- 5.12739 5.13461 5.14323 5.16204 5.17620 Alpha virt. eigenvalues -- 5.19007 5.20549 5.20673 5.22323 5.23298 Alpha virt. eigenvalues -- 5.24772 5.27547 5.31079 5.33152 5.33737 Alpha virt. eigenvalues -- 5.36890 5.39301 5.41452 5.41795 5.44947 Alpha virt. eigenvalues -- 5.47849 5.50018 5.50919 5.54404 5.55169 Alpha virt. eigenvalues -- 5.59595 5.61706 5.62057 5.64080 5.69520 Alpha virt. eigenvalues -- 5.72269 5.75025 5.79158 5.84124 5.85265 Alpha virt. eigenvalues -- 5.89278 5.91105 5.92962 5.95402 5.95913 Alpha virt. eigenvalues -- 5.97411 5.98887 6.02264 6.05149 6.06921 Alpha virt. eigenvalues -- 6.16936 6.19933 6.21034 6.24887 6.27052 Alpha virt. eigenvalues -- 6.29148 6.31136 6.33422 6.40856 6.41760 Alpha virt. eigenvalues -- 6.43438 6.48372 6.49689 6.50458 6.51339 Alpha virt. eigenvalues -- 6.55007 6.57149 6.58737 6.61415 6.63790 Alpha virt. eigenvalues -- 6.65249 6.68090 6.68505 6.70235 6.75455 Alpha virt. eigenvalues -- 6.77254 6.77923 6.81019 6.83360 6.87907 Alpha virt. eigenvalues -- 6.91545 6.93867 6.95424 6.97109 6.98674 Alpha virt. eigenvalues -- 7.05510 7.07939 7.12288 7.14266 7.16713 Alpha virt. eigenvalues -- 7.17315 7.21388 7.24366 7.26214 7.34368 Alpha virt. eigenvalues -- 7.38183 7.43856 7.52295 7.52757 7.70221 Alpha virt. eigenvalues -- 7.80257 7.90555 7.92810 8.08795 8.27881 Alpha virt. eigenvalues -- 8.32822 13.23974 14.80155 14.92288 15.51562 Alpha virt. eigenvalues -- 17.14490 17.24821 17.70874 18.00486 18.74049 Beta occ. eigenvalues -- -19.36250 -19.32407 -19.32104 -19.30766 -10.36173 Beta occ. eigenvalues -- -10.36130 -10.30132 -10.29875 -10.28241 -1.26358 Beta occ. eigenvalues -- -1.22946 -1.03563 -0.95819 -0.88167 -0.85071 Beta occ. eigenvalues -- -0.78495 -0.72733 -0.67743 -0.63599 -0.60077 Beta occ. eigenvalues -- -0.59514 -0.57918 -0.54451 -0.53338 -0.51666 Beta occ. eigenvalues -- -0.50962 -0.49916 -0.48386 -0.48007 -0.44812 Beta occ. eigenvalues -- -0.43939 -0.43671 -0.42403 -0.42243 -0.35788 Beta occ. eigenvalues -- -0.34801 Beta virt. eigenvalues -- -0.03472 0.02947 0.03335 0.03694 0.04203 Beta virt. eigenvalues -- 0.05361 0.05543 0.05769 0.06467 0.07176 Beta virt. eigenvalues -- 0.07359 0.07978 0.08874 0.10445 0.10717 Beta virt. eigenvalues -- 0.11312 0.11626 0.11811 0.11980 0.12612 Beta virt. eigenvalues -- 0.12742 0.13628 0.14291 0.14579 0.15043 Beta virt. eigenvalues -- 0.15204 0.15519 0.15930 0.16471 0.16736 Beta virt. eigenvalues -- 0.17643 0.17966 0.19138 0.19740 0.20101 Beta virt. eigenvalues -- 0.20990 0.21310 0.21655 0.22100 0.22235 Beta virt. eigenvalues -- 0.22698 0.23223 0.24063 0.24462 0.25188 Beta virt. eigenvalues -- 0.25243 0.25600 0.26606 0.26822 0.27713 Beta virt. eigenvalues -- 0.28059 0.28334 0.29126 0.29792 0.29899 Beta virt. eigenvalues -- 0.30976 0.31465 0.31677 0.32576 0.32949 Beta virt. eigenvalues -- 0.33262 0.33830 0.34212 0.34420 0.35054 Beta virt. eigenvalues -- 0.35247 0.35996 0.36284 0.36913 0.37790 Beta virt. eigenvalues -- 0.37961 0.38226 0.38636 0.38884 0.39556 Beta virt. eigenvalues -- 0.40115 0.40680 0.40885 0.41163 0.41942 Beta virt. eigenvalues -- 0.42205 0.42538 0.42994 0.43482 0.43601 Beta virt. eigenvalues -- 0.44583 0.44808 0.45832 0.45933 0.46730 Beta virt. eigenvalues -- 0.47324 0.47831 0.48153 0.48270 0.48917 Beta virt. eigenvalues -- 0.49555 0.50081 0.50736 0.51240 0.51739 Beta virt. eigenvalues -- 0.52843 0.53034 0.53768 0.54427 0.54596 Beta virt. eigenvalues -- 0.55268 0.55922 0.56189 0.57800 0.58019 Beta virt. eigenvalues -- 0.58143 0.59233 0.59560 0.60638 0.61560 Beta virt. eigenvalues -- 0.62006 0.62639 0.62937 0.63283 0.64057 Beta virt. eigenvalues -- 0.64587 0.66555 0.67069 0.67722 0.69069 Beta virt. eigenvalues -- 0.70052 0.70437 0.70897 0.71647 0.72680 Beta virt. eigenvalues -- 0.72886 0.73196 0.74311 0.75538 0.75847 Beta virt. eigenvalues -- 0.76192 0.77054 0.77815 0.78362 0.78552 Beta virt. eigenvalues -- 0.79289 0.80336 0.80761 0.82181 0.82296 Beta virt. eigenvalues -- 0.82850 0.83031 0.83792 0.83944 0.84628 Beta virt. eigenvalues -- 0.85814 0.85966 0.87274 0.87616 0.87884 Beta virt. eigenvalues -- 0.88806 0.89196 0.89383 0.90102 0.90636 Beta virt. eigenvalues -- 0.91129 0.91869 0.92765 0.93586 0.94224 Beta virt. eigenvalues -- 0.94562 0.94815 0.95793 0.96468 0.97269 Beta virt. eigenvalues -- 0.97859 0.98537 0.99202 0.99932 1.00541 Beta virt. eigenvalues -- 1.01079 1.01225 1.02290 1.03126 1.03410 Beta virt. eigenvalues -- 1.03708 1.04828 1.05354 1.05629 1.06505 Beta virt. eigenvalues -- 1.07030 1.07542 1.08141 1.09479 1.10516 Beta virt. eigenvalues -- 1.10754 1.10831 1.11398 1.12223 1.13337 Beta virt. eigenvalues -- 1.13781 1.14094 1.14946 1.15959 1.17068 Beta virt. eigenvalues -- 1.18202 1.18686 1.19288 1.20105 1.20366 Beta virt. eigenvalues -- 1.21277 1.22773 1.23219 1.23736 1.24381 Beta virt. eigenvalues -- 1.24810 1.25468 1.27387 1.27555 1.28289 Beta virt. eigenvalues -- 1.28604 1.29577 1.30414 1.30956 1.31926 Beta virt. eigenvalues -- 1.32403 1.33700 1.34608 1.35808 1.37663 Beta virt. eigenvalues -- 1.38004 1.38627 1.39515 1.40092 1.40364 Beta virt. eigenvalues -- 1.41801 1.42555 1.43749 1.44080 1.45787 Beta virt. eigenvalues -- 1.46245 1.46425 1.47429 1.48315 1.49252 Beta virt. eigenvalues -- 1.49733 1.50333 1.51648 1.52053 1.52889 Beta virt. eigenvalues -- 1.53322 1.53612 1.54670 1.55354 1.55789 Beta virt. eigenvalues -- 1.56516 1.57471 1.57747 1.58839 1.59304 Beta virt. eigenvalues -- 1.60042 1.60578 1.61933 1.62329 1.62606 Beta virt. eigenvalues -- 1.63461 1.64632 1.65132 1.66159 1.66397 Beta virt. eigenvalues -- 1.68019 1.68217 1.69233 1.69828 1.70795 Beta virt. eigenvalues -- 1.72191 1.73268 1.73837 1.74306 1.74894 Beta virt. eigenvalues -- 1.76413 1.76670 1.77083 1.78724 1.79447 Beta virt. eigenvalues -- 1.80243 1.81323 1.82111 1.82625 1.83887 Beta virt. eigenvalues -- 1.84337 1.84499 1.85267 1.86831 1.87675 Beta virt. eigenvalues -- 1.88310 1.88837 1.90502 1.91486 1.92100 Beta virt. eigenvalues -- 1.93117 1.95328 1.95960 1.97772 1.98789 Beta virt. eigenvalues -- 2.00514 2.01317 2.02548 2.02876 2.04942 Beta virt. eigenvalues -- 2.05555 2.06859 2.07842 2.09275 2.10041 Beta virt. eigenvalues -- 2.10710 2.10989 2.11448 2.13052 2.13166 Beta virt. eigenvalues -- 2.13694 2.14579 2.15527 2.16162 2.17195 Beta virt. eigenvalues -- 2.18153 2.18382 2.20589 2.20810 2.23018 Beta virt. eigenvalues -- 2.23711 2.24289 2.25166 2.26368 2.27822 Beta virt. eigenvalues -- 2.28944 2.29595 2.32048 2.32569 2.33910 Beta virt. eigenvalues -- 2.34588 2.35463 2.38335 2.39289 2.39976 Beta virt. eigenvalues -- 2.41387 2.42978 2.44619 2.46315 2.46436 Beta virt. eigenvalues -- 2.47508 2.48141 2.49610 2.51189 2.52639 Beta virt. eigenvalues -- 2.55033 2.55318 2.56687 2.57696 2.59840 Beta virt. eigenvalues -- 2.62232 2.63675 2.66880 2.67045 2.71848 Beta virt. eigenvalues -- 2.72779 2.73744 2.73902 2.77754 2.79408 Beta virt. eigenvalues -- 2.80217 2.81323 2.83534 2.86044 2.88179 Beta virt. eigenvalues -- 2.89027 2.89900 2.91552 2.92989 2.94766 Beta virt. eigenvalues -- 2.97280 2.97494 3.02080 3.03544 3.05270 Beta virt. eigenvalues -- 3.07795 3.10386 3.11918 3.14437 3.15561 Beta virt. eigenvalues -- 3.19088 3.21215 3.21929 3.24311 3.25646 Beta virt. eigenvalues -- 3.26539 3.28496 3.31462 3.31497 3.34364 Beta virt. eigenvalues -- 3.35913 3.37341 3.38446 3.40228 3.41065 Beta virt. eigenvalues -- 3.41733 3.43412 3.43876 3.45165 3.46137 Beta virt. eigenvalues -- 3.48992 3.49727 3.50287 3.50978 3.51836 Beta virt. eigenvalues -- 3.52953 3.54907 3.56237 3.57171 3.57842 Beta virt. eigenvalues -- 3.58528 3.60800 3.62312 3.64023 3.66024 Beta virt. eigenvalues -- 3.66760 3.67253 3.68929 3.70140 3.71784 Beta virt. eigenvalues -- 3.72004 3.73702 3.74443 3.76243 3.77644 Beta virt. eigenvalues -- 3.78404 3.79374 3.80286 3.82040 3.82765 Beta virt. eigenvalues -- 3.84046 3.86334 3.88416 3.89341 3.91290 Beta virt. eigenvalues -- 3.92958 3.94823 3.96103 3.96575 3.99475 Beta virt. eigenvalues -- 4.00459 4.00828 4.02853 4.03606 4.04025 Beta virt. eigenvalues -- 4.04871 4.05924 4.07612 4.08693 4.09492 Beta virt. eigenvalues -- 4.10577 4.12015 4.14220 4.14977 4.16215 Beta virt. eigenvalues -- 4.17947 4.18882 4.19612 4.22220 4.24036 Beta virt. eigenvalues -- 4.25410 4.25911 4.26909 4.30142 4.31268 Beta virt. eigenvalues -- 4.33050 4.34044 4.36960 4.37030 4.38697 Beta virt. eigenvalues -- 4.40011 4.41792 4.43872 4.45744 4.47108 Beta virt. eigenvalues -- 4.47984 4.49446 4.50962 4.52097 4.54547 Beta virt. eigenvalues -- 4.55536 4.56641 4.57711 4.59127 4.60434 Beta virt. eigenvalues -- 4.61463 4.62759 4.63768 4.64526 4.65856 Beta virt. eigenvalues -- 4.67205 4.69870 4.72431 4.73812 4.75093 Beta virt. eigenvalues -- 4.78322 4.79445 4.81153 4.82864 4.83762 Beta virt. eigenvalues -- 4.88304 4.90840 4.92695 4.93430 4.94449 Beta virt. eigenvalues -- 4.95472 4.96721 4.98602 5.00882 5.01835 Beta virt. eigenvalues -- 5.03276 5.03821 5.05581 5.07864 5.09343 Beta virt. eigenvalues -- 5.10666 5.12794 5.13548 5.14376 5.16293 Beta virt. eigenvalues -- 5.17720 5.19060 5.20592 5.20690 5.22399 Beta virt. eigenvalues -- 5.23363 5.24844 5.27580 5.31114 5.33265 Beta virt. eigenvalues -- 5.33767 5.36989 5.39321 5.41476 5.41819 Beta virt. eigenvalues -- 5.44956 5.47912 5.50103 5.50974 5.54433 Beta virt. eigenvalues -- 5.55226 5.59657 5.61946 5.62210 5.64137 Beta virt. eigenvalues -- 5.69560 5.72321 5.75469 5.79717 5.84464 Beta virt. eigenvalues -- 5.85311 5.89419 5.91144 5.93279 5.95838 Beta virt. eigenvalues -- 5.96252 5.98341 5.99833 6.02520 6.05262 Beta virt. eigenvalues -- 6.07847 6.17062 6.22931 6.24026 6.26458 Beta virt. eigenvalues -- 6.29331 6.29891 6.31426 6.34212 6.41222 Beta virt. eigenvalues -- 6.43426 6.44301 6.48800 6.50259 6.50650 Beta virt. eigenvalues -- 6.52521 6.55797 6.57542 6.59772 6.62604 Beta virt. eigenvalues -- 6.64771 6.66186 6.68276 6.68850 6.72028 Beta virt. eigenvalues -- 6.76159 6.80701 6.81727 6.82902 6.84068 Beta virt. eigenvalues -- 6.88351 6.92290 6.94574 6.96427 6.97626 Beta virt. eigenvalues -- 7.01539 7.06763 7.08030 7.14123 7.16652 Beta virt. eigenvalues -- 7.17987 7.18935 7.21798 7.25184 7.28825 Beta virt. eigenvalues -- 7.34504 7.39776 7.45963 7.52744 7.53384 Beta virt. eigenvalues -- 7.70262 7.81225 7.90775 7.93796 8.08816 Beta virt. eigenvalues -- 8.28797 8.32906 13.26872 14.80168 14.93690 Beta virt. eigenvalues -- 15.51572 17.14491 17.24832 17.70884 18.00501 Beta virt. eigenvalues -- 18.74050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374907 0.373517 -0.029008 -0.014913 0.036381 0.017550 2 C 0.373517 6.252642 0.368222 0.502076 -0.377551 -0.249720 3 H -0.029008 0.368222 0.443510 -0.009307 -0.050199 -0.010004 4 H -0.014913 0.502076 -0.009307 0.405459 -0.094740 -0.055960 5 C 0.036381 -0.377551 -0.050199 -0.094740 6.455289 0.528291 6 H 0.017550 -0.249720 -0.010004 -0.055960 0.528291 0.717683 7 C -0.018635 0.144051 -0.034840 0.029361 -0.342276 -0.264251 8 H -0.006530 0.027265 0.003791 0.006550 -0.198312 -0.042824 9 C 0.010010 -0.066282 -0.019027 -0.011683 0.015933 0.037445 10 H 0.000401 0.003222 -0.001027 0.000200 -0.041145 -0.002662 11 H 0.002890 -0.019377 -0.002233 -0.004158 -0.001131 0.009306 12 C 0.003763 0.009555 -0.000205 -0.002267 -0.063782 0.003815 13 H 0.000420 -0.001537 0.000025 -0.000367 0.012667 0.001303 14 H 0.000064 -0.000112 -0.000056 -0.000077 0.002964 0.000983 15 H 0.000118 0.000052 -0.000143 -0.000078 0.001557 -0.000137 16 O -0.005179 0.126527 0.025808 0.013637 -0.199812 -0.067038 17 O -0.002989 0.005769 0.003822 0.002932 -0.149378 0.054584 18 O 0.001800 0.003789 0.008460 -0.002587 0.079972 0.029160 19 O -0.001896 -0.012642 -0.000360 -0.000502 -0.012810 -0.025074 20 H -0.000294 0.000041 -0.000219 0.000426 0.036546 0.006074 7 8 9 10 11 12 1 H -0.018635 -0.006530 0.010010 0.000401 0.002890 0.003763 2 C 0.144051 0.027265 -0.066282 0.003222 -0.019377 0.009555 3 H -0.034840 0.003791 -0.019027 -0.001027 -0.002233 -0.000205 4 H 0.029361 0.006550 -0.011683 0.000200 -0.004158 -0.002267 5 C -0.342276 -0.198312 0.015933 -0.041145 -0.001131 -0.063782 6 H -0.264251 -0.042824 0.037445 -0.002662 0.009306 0.003815 7 C 5.859293 0.410646 -0.167565 -0.069487 -0.001861 0.011351 8 H 0.410646 0.518513 -0.076211 0.002875 0.000558 -0.000204 9 C -0.167565 -0.076211 5.901738 0.517155 0.318830 -0.051091 10 H -0.069487 0.002875 0.517155 0.504344 -0.053341 -0.023135 11 H -0.001861 0.000558 0.318830 -0.053341 0.420003 -0.034622 12 C 0.011351 -0.000204 -0.051091 -0.023135 -0.034622 6.003217 13 H -0.006862 -0.017613 0.028271 -0.003334 -0.000464 0.372284 14 H -0.013864 0.002292 0.009071 -0.011635 0.007568 0.374519 15 H -0.008200 -0.003025 -0.020696 0.009419 -0.015542 0.413563 16 O 0.066455 0.007054 0.016018 -0.017817 0.019017 0.002747 17 O -0.002595 0.001179 -0.003852 0.001883 -0.002017 -0.003068 18 O -0.257035 -0.047586 0.060291 0.004107 -0.007551 0.009530 19 O -0.080598 0.043438 -0.017587 -0.003546 -0.000707 0.001820 20 H -0.027025 -0.002747 0.000475 -0.000804 0.000484 -0.000271 13 14 15 16 17 18 1 H 0.000420 0.000064 0.000118 -0.005179 -0.002989 0.001800 2 C -0.001537 -0.000112 0.000052 0.126527 0.005769 0.003789 3 H 0.000025 -0.000056 -0.000143 0.025808 0.003822 0.008460 4 H -0.000367 -0.000077 -0.000078 0.013637 0.002932 -0.002587 5 C 0.012667 0.002964 0.001557 -0.199812 -0.149378 0.079972 6 H 0.001303 0.000983 -0.000137 -0.067038 0.054584 0.029160 7 C -0.006862 -0.013864 -0.008200 0.066455 -0.002595 -0.257035 8 H -0.017613 0.002292 -0.003025 0.007054 0.001179 -0.047586 9 C 0.028271 0.009071 -0.020696 0.016018 -0.003852 0.060291 10 H -0.003334 -0.011635 0.009419 -0.017817 0.001883 0.004107 11 H -0.000464 0.007568 -0.015542 0.019017 -0.002017 -0.007551 12 C 0.372284 0.374519 0.413563 0.002747 -0.003068 0.009530 13 H 0.359796 0.005240 0.006404 0.000124 -0.000189 -0.005659 14 H 0.005240 0.343423 -0.012785 0.000913 -0.000045 -0.013610 15 H 0.006404 -0.012785 0.374961 -0.000974 -0.000232 0.005797 16 O 0.000124 0.000913 -0.000974 8.530888 -0.277780 0.001476 17 O -0.000189 -0.000045 -0.000232 -0.277780 8.786769 -0.000381 18 O -0.005659 -0.013610 0.005797 0.001476 -0.000381 8.819959 19 O -0.003214 0.000779 -0.000680 0.002164 0.000373 -0.144080 20 H -0.000272 0.000488 0.000129 -0.002458 -0.001787 0.036948 19 20 1 H -0.001896 -0.000294 2 C -0.012642 0.000041 3 H -0.000360 -0.000219 4 H -0.000502 0.000426 5 C -0.012810 0.036546 6 H -0.025074 0.006074 7 C -0.080598 -0.027025 8 H 0.043438 -0.002747 9 C -0.017587 0.000475 10 H -0.003546 -0.000804 11 H -0.000707 0.000484 12 C 0.001820 -0.000271 13 H -0.003214 -0.000272 14 H 0.000779 0.000488 15 H -0.000680 0.000129 16 O 0.002164 -0.002458 17 O 0.000373 -0.001787 18 O -0.144080 0.036948 19 O 8.410834 0.160943 20 H 0.160943 0.611309 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002310 0.009896 0.001843 0.002189 -0.008209 -0.003757 2 C 0.009896 -0.022719 -0.005469 -0.009804 0.031320 0.014621 3 H 0.001843 -0.005469 -0.000368 -0.002256 0.003822 0.003097 4 H 0.002189 -0.009804 -0.002256 -0.002542 0.010882 -0.000496 5 C -0.008209 0.031320 0.003822 0.010882 -0.003715 0.030574 6 H -0.003757 0.014621 0.003097 -0.000496 0.030574 0.039776 7 C 0.001868 -0.008640 -0.002411 0.000407 -0.058101 -0.039638 8 H -0.000051 -0.002612 -0.000488 0.000780 -0.016385 -0.011013 9 C -0.001204 0.010860 0.002095 0.001228 -0.009070 -0.009429 10 H -0.000158 0.001992 0.000337 0.000232 -0.003049 -0.001608 11 H -0.000357 0.001634 0.000942 0.000064 0.004832 0.001370 12 C -0.000026 0.000880 0.000106 0.000048 -0.003378 -0.000918 13 H -0.000112 0.000368 0.000099 0.000080 0.000805 -0.000040 14 H 0.000012 -0.000001 -0.000017 0.000004 -0.000348 -0.000103 15 H 0.000027 -0.000002 -0.000008 -0.000025 -0.000246 0.000025 16 O 0.001255 -0.017311 0.001118 -0.011313 0.004704 -0.019760 17 O 0.000150 0.002005 -0.001895 0.007291 0.000470 0.005253 18 O 0.000221 -0.001112 -0.000185 -0.000165 0.001927 0.002022 19 O -0.000110 0.001215 0.000122 0.000191 0.000314 -0.003776 20 H 0.000023 -0.000256 -0.000028 -0.000012 -0.000935 0.000682 7 8 9 10 11 12 1 H 0.001868 -0.000051 -0.001204 -0.000158 -0.000357 -0.000026 2 C -0.008640 -0.002612 0.010860 0.001992 0.001634 0.000880 3 H -0.002411 -0.000488 0.002095 0.000337 0.000942 0.000106 4 H 0.000407 0.000780 0.001228 0.000232 0.000064 0.000048 5 C -0.058101 -0.016385 -0.009070 -0.003049 0.004832 -0.003378 6 H -0.039638 -0.011013 -0.009429 -0.001608 0.001370 -0.000918 7 C 0.036615 0.016306 0.027272 0.008687 -0.002051 0.002504 8 H 0.016306 0.011639 0.002079 0.000955 -0.003565 0.002172 9 C 0.027272 0.002079 -0.008643 -0.006522 -0.005893 -0.002588 10 H 0.008687 0.000955 -0.006522 -0.000073 -0.003623 0.001949 11 H -0.002051 -0.003565 -0.005893 -0.003623 0.014314 -0.007733 12 C 0.002504 0.002172 -0.002588 0.001949 -0.007733 0.007013 13 H -0.001338 -0.000753 0.001852 -0.000228 0.002250 -0.003754 14 H 0.000635 0.000246 -0.000536 0.000297 -0.000259 0.000127 15 H -0.000534 -0.000013 -0.001361 0.000303 -0.001592 0.003228 16 O 0.029062 0.002478 0.001587 -0.001070 -0.000141 0.000409 17 O -0.006004 -0.000052 -0.001737 0.000265 -0.000205 -0.000188 18 O -0.004052 -0.001458 0.001533 -0.000062 0.000556 0.000128 19 O 0.004579 0.000192 -0.001748 -0.000248 -0.000152 -0.000145 20 H -0.000737 0.000093 0.000615 0.000065 0.000011 0.000061 13 14 15 16 17 18 1 H -0.000112 0.000012 0.000027 0.001255 0.000150 0.000221 2 C 0.000368 -0.000001 -0.000002 -0.017311 0.002005 -0.001112 3 H 0.000099 -0.000017 -0.000008 0.001118 -0.001895 -0.000185 4 H 0.000080 0.000004 -0.000025 -0.011313 0.007291 -0.000165 5 C 0.000805 -0.000348 -0.000246 0.004704 0.000470 0.001927 6 H -0.000040 -0.000103 0.000025 -0.019760 0.005253 0.002022 7 C -0.001338 0.000635 -0.000534 0.029062 -0.006004 -0.004052 8 H -0.000753 0.000246 -0.000013 0.002478 -0.000052 -0.001458 9 C 0.001852 -0.000536 -0.001361 0.001587 -0.001737 0.001533 10 H -0.000228 0.000297 0.000303 -0.001070 0.000265 -0.000062 11 H 0.002250 -0.000259 -0.001592 -0.000141 -0.000205 0.000556 12 C -0.003754 0.000127 0.003228 0.000409 -0.000188 0.000128 13 H 0.001863 -0.000140 -0.001158 -0.000100 -0.000016 0.000164 14 H -0.000140 0.000013 0.000169 0.000070 -0.000013 -0.000071 15 H -0.001158 0.000169 0.001271 0.000021 -0.000011 0.000037 16 O -0.000100 0.000070 0.000021 0.446182 -0.154667 0.000767 17 O -0.000016 -0.000013 -0.000011 -0.154667 0.863762 -0.000210 18 O 0.000164 -0.000071 0.000037 0.000767 -0.000210 0.000399 19 O -0.000027 -0.000012 0.000009 -0.000158 -0.000946 0.000694 20 H 0.000002 -0.000001 0.000006 0.000515 0.000064 -0.000608 19 20 1 H -0.000110 0.000023 2 C 0.001215 -0.000256 3 H 0.000122 -0.000028 4 H 0.000191 -0.000012 5 C 0.000314 -0.000935 6 H -0.003776 0.000682 7 C 0.004579 -0.000737 8 H 0.000192 0.000093 9 C -0.001748 0.000615 10 H -0.000248 0.000065 11 H -0.000152 0.000011 12 C -0.000145 0.000061 13 H -0.000027 0.000002 14 H -0.000012 -0.000001 15 H 0.000009 0.000006 16 O -0.000158 0.000515 17 O -0.000946 0.000064 18 O 0.000694 -0.000608 19 O -0.000753 0.000871 20 H 0.000871 -0.000556 Mulliken charges and spin densities: 1 2 1 H 0.257623 0.001190 2 C -1.089508 0.006864 3 H 0.302992 0.000456 4 H 0.235996 -0.003219 5 C 0.361538 -0.013788 6 H 0.311475 0.006882 7 C 0.773937 0.004428 8 H 0.370893 0.000549 9 C -0.481243 0.000390 10 H 0.184327 -0.001559 11 H 0.364348 0.000404 12 C -1.027521 -0.000105 13 H 0.252978 -0.000183 14 H 0.303880 0.000072 15 H 0.250492 0.000144 16 O -0.241769 0.283647 17 O -0.412998 0.713315 18 O -0.582800 0.000523 19 O -0.316655 0.000113 20 H 0.182015 -0.000124 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.292897 0.005292 5 C 0.673013 -0.006905 7 C 1.144830 0.004977 9 C 0.067432 -0.000765 12 C -0.220172 -0.000072 16 O -0.241769 0.283647 17 O -0.412998 0.713315 18 O -0.582800 0.000523 19 O -0.134639 -0.000012 Electronic spatial extent (au): = 1420.8769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0071 Y= -0.6480 Z= 1.7921 Tot= 2.1554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2048 YY= -49.4187 ZZ= -55.6667 XY= -2.9845 XZ= -4.7653 YZ= -2.6438 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7747 YY= 6.0114 ZZ= -0.2367 XY= -2.9845 XZ= -4.7653 YZ= -2.6438 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5503 YYY= 32.2155 ZZZ= -1.4558 XYY= -9.1740 XXY= -1.9545 XXZ= 7.7316 XZZ= 0.9317 YZZ= 2.1912 YYZ= -9.3655 XYZ= 0.6164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3292 YYYY= -422.3602 ZZZZ= -270.5325 XXXY= 13.3489 XXXZ= -14.9147 YYYX= -1.7933 YYYZ= -15.7777 ZZZX= 7.2186 ZZZY= 1.6689 XXYY= -256.7477 XXZZ= -219.9564 YYZZ= -135.5982 XXYZ= -0.8047 YYXZ= -2.4733 ZZXY= 0.4122 N-N= 4.985035646831D+02 E-N=-2.163726911752D+03 KE= 4.946828521924D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.33369 0.11907 0.11131 2 C(13) 0.00617 6.93600 2.47494 2.31360 3 H(1) -0.00017 -0.77750 -0.27743 -0.25935 4 H(1) -0.00031 -1.37547 -0.49080 -0.45881 5 C(13) -0.00982 -11.04364 -3.94065 -3.68376 6 H(1) 0.00208 9.31608 3.32421 3.10751 7 C(13) 0.00175 1.96288 0.70041 0.65475 8 H(1) -0.00025 -1.13254 -0.40412 -0.37777 9 C(13) -0.00031 -0.34481 -0.12304 -0.11502 10 H(1) -0.00001 -0.02300 -0.00821 -0.00767 11 H(1) 0.00009 0.39014 0.13921 0.13014 12 C(13) 0.00009 0.10625 0.03791 0.03544 13 H(1) -0.00001 -0.03791 -0.01353 -0.01264 14 H(1) 0.00000 0.01846 0.00659 0.00616 15 H(1) 0.00000 -0.00260 -0.00093 -0.00087 16 O(17) 0.04046 -24.52713 -8.75189 -8.18137 17 O(17) 0.03825 -23.18654 -8.27354 -7.73420 18 O(17) 0.00019 -0.11745 -0.04191 -0.03918 19 O(17) 0.00012 -0.07128 -0.02543 -0.02378 20 H(1) -0.00001 -0.02242 -0.00800 -0.00748 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002030 -0.002974 0.005004 2 Atom -0.006291 -0.005821 0.012112 3 Atom -0.003809 0.002589 0.001220 4 Atom -0.004756 -0.004902 0.009659 5 Atom 0.000450 -0.010771 0.010321 6 Atom -0.004100 -0.005466 0.009565 7 Atom 0.008228 -0.005719 -0.002509 8 Atom 0.002003 -0.002270 0.000266 9 Atom 0.005500 -0.002245 -0.003255 10 Atom 0.006780 -0.002910 -0.003870 11 Atom 0.002895 -0.000439 -0.002455 12 Atom 0.002133 -0.001016 -0.001117 13 Atom 0.001299 -0.000716 -0.000583 14 Atom 0.001844 -0.000911 -0.000933 15 Atom 0.001315 -0.000523 -0.000792 16 Atom -0.562635 1.104917 -0.542282 17 Atom -1.009537 2.049904 -1.040367 18 Atom 0.005028 -0.002610 -0.002418 19 Atom 0.001797 0.000455 -0.002252 20 Atom 0.000292 0.001593 -0.001885 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000074 0.002708 -0.001257 2 Atom 0.006307 -0.007375 -0.015860 3 Atom -0.002838 0.002565 -0.005947 4 Atom -0.000026 -0.000784 -0.007452 5 Atom 0.001276 0.010361 0.000007 6 Atom 0.004421 0.009048 0.010338 7 Atom 0.000211 0.006455 0.000319 8 Atom 0.000376 0.003400 0.000249 9 Atom -0.002324 0.001263 -0.000693 10 Atom -0.003460 -0.002329 0.000623 11 Atom -0.003805 0.001704 -0.001188 12 Atom -0.000633 0.000344 -0.000101 13 Atom -0.000441 0.000707 -0.000158 14 Atom -0.000049 0.000138 -0.000013 15 Atom -0.000729 0.000021 -0.000012 16 Atom 0.753885 -0.229284 -0.657445 17 Atom 1.372774 -0.499066 -1.278679 18 Atom 0.003002 0.003774 0.000562 19 Atom 0.004344 0.002481 0.001931 20 Atom 0.002906 0.000952 0.001028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.877 -0.670 -0.626 -0.5762 0.7620 0.2955 1 H(1) Bbb -0.0026 -1.365 -0.487 -0.455 0.7549 0.6347 -0.1648 Bcc 0.0061 3.242 1.157 1.081 0.3132 -0.1281 0.9410 Baa -0.0155 -2.082 -0.743 -0.695 -0.2478 0.8673 0.4317 2 C(13) Bbb -0.0088 -1.185 -0.423 -0.395 0.9218 0.0739 0.3806 Bcc 0.0243 3.267 1.166 1.090 -0.2982 -0.4923 0.8178 Baa -0.0049 -2.641 -0.942 -0.881 0.9580 0.1938 -0.2115 3 H(1) Bbb -0.0041 -2.177 -0.777 -0.726 0.0275 0.6717 0.7403 Bcc 0.0090 4.818 1.719 1.607 -0.2856 0.7150 -0.6382 Baa -0.0081 -4.307 -1.537 -1.437 0.0993 0.9158 0.3893 4 H(1) Bbb -0.0048 -2.536 -0.905 -0.846 0.9942 -0.1072 -0.0014 Bcc 0.0128 6.843 2.442 2.283 -0.0405 -0.3872 0.9211 Baa -0.0110 -1.479 -0.528 -0.493 -0.1930 0.9767 0.0934 5 C(13) Bbb -0.0059 -0.786 -0.280 -0.262 0.8227 0.2130 -0.5270 Bcc 0.0169 2.265 0.808 0.756 0.5346 0.0249 0.8447 Baa -0.0107 -5.731 -2.045 -1.912 0.0624 0.8779 -0.4747 6 H(1) Bbb -0.0084 -4.505 -1.607 -1.503 0.9157 -0.2395 -0.3226 Bcc 0.0192 10.236 3.653 3.414 0.3969 0.4146 0.8189 Baa -0.0059 -0.785 -0.280 -0.262 0.2125 0.8449 -0.4909 7 C(13) Bbb -0.0054 -0.726 -0.259 -0.242 -0.3683 0.5346 0.7606 Bcc 0.0113 1.511 0.539 0.504 0.9051 0.0192 0.4248 Baa -0.0024 -1.274 -0.455 -0.425 -0.5908 0.3571 0.7235 8 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.1718 0.9318 -0.3196 Bcc 0.0047 2.493 0.890 0.832 0.7883 0.0646 0.6119 Baa -0.0036 -0.484 -0.173 -0.162 -0.0144 0.4335 0.9010 9 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.3052 0.8600 -0.4089 Bcc 0.0063 0.852 0.304 0.284 0.9522 -0.2691 0.1447 Baa -0.0044 -2.337 -0.834 -0.780 0.2675 0.2335 0.9348 10 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 0.2331 0.9257 -0.2979 Bcc 0.0084 4.462 1.592 1.488 0.9349 -0.2976 -0.1932 Baa -0.0030 -1.608 -0.574 -0.536 0.1457 0.5840 0.7986 11 H(1) Bbb -0.0029 -1.539 -0.549 -0.513 0.5660 0.6128 -0.5515 Bcc 0.0059 3.147 1.123 1.050 0.8114 -0.5324 0.2413 Baa -0.0012 -0.159 -0.057 -0.053 0.0402 0.6309 0.7748 12 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 0.2129 0.7522 -0.6236 Bcc 0.0023 0.308 0.110 0.103 0.9763 -0.1900 0.1041 Baa -0.0008 -0.441 -0.157 -0.147 -0.1662 0.5314 0.8307 13 H(1) Bbb -0.0008 -0.429 -0.153 -0.143 0.3279 0.8242 -0.4616 Bcc 0.0016 0.869 0.310 0.290 0.9300 -0.1957 0.3112 Baa -0.0009 -0.503 -0.180 -0.168 -0.0420 0.3022 0.9523 14 H(1) Bbb -0.0009 -0.485 -0.173 -0.162 0.0320 0.9531 -0.3011 Bcc 0.0019 0.988 0.352 0.330 0.9986 -0.0179 0.0497 Baa -0.0008 -0.424 -0.151 -0.141 0.0751 0.2453 0.9665 15 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 0.3205 0.9119 -0.2563 Bcc 0.0016 0.837 0.299 0.279 0.9443 -0.3290 0.0102 Baa -0.8579 62.074 22.150 20.706 0.8852 -0.4122 -0.2157 16 O(17) Bbb -0.7614 55.096 19.660 18.378 0.3181 0.1981 0.9271 Bcc 1.6193 -117.170 -41.809 -39.084 0.3395 0.8893 -0.3065 Baa -1.5372 111.230 39.690 37.102 0.9345 -0.2787 0.2214 17 O(17) Bbb -1.5004 108.565 38.739 36.213 -0.1070 0.3733 0.9215 Bcc 3.0376 -219.796 -78.429 -73.316 0.3395 0.8849 -0.3190 Baa -0.0044 0.319 0.114 0.106 -0.4549 0.5369 0.7105 18 O(17) Bbb -0.0031 0.223 0.080 0.074 -0.0113 0.7943 -0.6074 Bcc 0.0075 -0.542 -0.193 -0.181 0.8905 0.2844 0.3553 Baa -0.0035 0.251 0.089 0.084 -0.5847 0.2714 0.7645 19 O(17) Bbb -0.0032 0.229 0.082 0.076 -0.3757 0.7446 -0.5517 Bcc 0.0066 -0.480 -0.171 -0.160 0.7190 0.6098 0.3334 Baa -0.0022 -1.200 -0.428 -0.400 -0.4506 0.1036 0.8867 20 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 0.6497 -0.6431 0.4054 Bcc 0.0042 2.262 0.807 0.755 0.6122 0.7587 0.2225 --------------------------------------------------------------------------------- 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 -0.000977035 -0.000396350 -0.003954467 2 6 0.000934181 0.000939036 -0.000302402 3 1 -0.000669573 0.003583965 0.000482335 4 1 0.003880894 0.000375844 -0.000411031 5 6 -0.002281525 -0.002063072 -0.005255005 6 1 0.001558722 -0.002578922 -0.000547839 7 6 0.001508497 0.003706585 -0.002882537 8 1 -0.001486777 -0.000679051 -0.002737491 9 6 -0.000725110 0.000533666 0.001122244 10 1 0.000915997 0.000154447 0.003700907 11 1 0.001314405 0.003403902 -0.001047734 12 6 -0.000736355 -0.000064426 0.000183760 13 1 -0.001642400 0.000489017 -0.003765960 14 1 -0.002053001 -0.003030293 0.001326232 15 1 -0.001963773 0.003217863 0.002075554 16 8 -0.014977861 0.007292399 0.004819734 17 8 0.019938852 -0.006452417 0.003582687 18 8 -0.005697307 0.005742900 0.013552391 19 8 -0.001450412 -0.006282780 -0.017457990 20 1 0.004609580 -0.007892314 0.007516612 ------------------------------------------------------------------- Cartesian Forces: Max 0.019938852 RMS 0.005321544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021209195 RMS 0.003920942 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 --- 0.00298 0.00310 0.00326 0.00451 0.00466 Eigenvalues --- 0.00721 0.01265 0.03433 0.03903 0.03910 Eigenvalues --- 0.04730 0.04771 0.04776 0.05448 0.05543 Eigenvalues --- 0.05549 0.05798 0.07769 0.07774 0.08413 Eigenvalues --- 0.12263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17150 0.17182 Eigenvalues --- 0.19525 0.19738 0.21915 0.25000 0.25000 Eigenvalues --- 0.28935 0.29018 0.29125 0.30000 0.33720 Eigenvalues --- 0.33964 0.34049 0.34115 0.34132 0.34137 Eigenvalues --- 0.34262 0.34326 0.34351 0.34534 0.35338 Eigenvalues --- 0.36631 0.40668 0.52513 0.61265 RFO step: Lambda=-3.74816932D-03 EMin= 2.98304263D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03705060 RMS(Int)= 0.00144382 Iteration 2 RMS(Cart)= 0.00133779 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07137 -0.00406 0.00000 -0.01177 -0.01177 2.05960 R2 2.06890 -0.00360 0.00000 -0.01040 -0.01040 2.05849 R3 2.06743 -0.00388 0.00000 -0.01119 -0.01119 2.05624 R4 2.87963 -0.00685 0.00000 -0.02254 -0.02254 2.85709 R5 2.06439 -0.00301 0.00000 -0.00863 -0.00863 2.05575 R6 2.89965 -0.00754 0.00000 -0.02565 -0.02565 2.87401 R7 2.78429 -0.00963 0.00000 -0.02695 -0.02695 2.75734 R8 2.07805 -0.00312 0.00000 -0.00915 -0.00915 2.06889 R9 2.90140 -0.00746 0.00000 -0.02544 -0.02544 2.87595 R10 2.70655 -0.00945 0.00000 -0.02304 -0.02304 2.68352 R11 2.07100 -0.00379 0.00000 -0.01099 -0.01099 2.06001 R12 2.07248 -0.00379 0.00000 -0.01100 -0.01100 2.06148 R13 2.89743 -0.00639 0.00000 -0.02165 -0.02165 2.87577 R14 2.07390 -0.00410 0.00000 -0.01194 -0.01194 2.06196 R15 2.06784 -0.00385 0.00000 -0.01110 -0.01110 2.05673 R16 2.07108 -0.00429 0.00000 -0.01244 -0.01244 2.05864 R17 2.49953 -0.02121 0.00000 -0.03441 -0.03441 2.46512 R18 2.76407 -0.01757 0.00000 -0.04748 -0.04748 2.71659 R19 1.84111 -0.01181 0.00000 -0.02234 -0.02234 1.81878 A1 1.89491 0.00058 0.00000 0.00267 0.00266 1.89757 A2 1.88914 0.00056 0.00000 0.00425 0.00425 1.89339 A3 1.91764 -0.00046 0.00000 -0.00289 -0.00290 1.91474 A4 1.89336 0.00069 0.00000 0.00427 0.00427 1.89762 A5 1.95332 -0.00085 0.00000 -0.00560 -0.00561 1.94771 A6 1.91417 -0.00045 0.00000 -0.00225 -0.00226 1.91191 A7 1.92735 0.00057 0.00000 0.00490 0.00489 1.93224 A8 2.00642 -0.00150 0.00000 -0.01040 -0.01041 1.99601 A9 1.90719 0.00040 0.00000 0.00016 0.00011 1.90730 A10 1.90212 0.00033 0.00000 0.00127 0.00128 1.90340 A11 1.84631 0.00002 0.00000 0.00664 0.00663 1.85294 A12 1.86683 0.00028 0.00000 -0.00136 -0.00139 1.86543 A13 1.87230 0.00034 0.00000 0.00019 0.00018 1.87248 A14 2.01681 -0.00141 0.00000 -0.00975 -0.00976 2.00704 A15 1.94093 -0.00002 0.00000 -0.00158 -0.00159 1.93934 A16 1.91519 0.00028 0.00000 0.00110 0.00108 1.91627 A17 1.88286 0.00014 0.00000 0.00847 0.00846 1.89132 A18 1.83225 0.00076 0.00000 0.00285 0.00283 1.83508 A19 1.89741 0.00028 0.00000 -0.00116 -0.00116 1.89625 A20 1.88485 0.00038 0.00000 0.00063 0.00064 1.88549 A21 1.97620 -0.00161 0.00000 -0.00853 -0.00854 1.96766 A22 1.85798 -0.00011 0.00000 0.00382 0.00381 1.86178 A23 1.92797 0.00060 0.00000 0.00267 0.00265 1.93061 A24 1.91520 0.00055 0.00000 0.00325 0.00324 1.91845 A25 1.94145 -0.00060 0.00000 -0.00392 -0.00392 1.93752 A26 1.94245 -0.00062 0.00000 -0.00417 -0.00417 1.93828 A27 1.92732 -0.00013 0.00000 -0.00018 -0.00018 1.92714 A28 1.88401 0.00052 0.00000 0.00199 0.00198 1.88599 A29 1.88010 0.00046 0.00000 0.00350 0.00350 1.88360 A30 1.88625 0.00045 0.00000 0.00325 0.00325 1.88950 A31 1.95174 -0.00366 0.00000 -0.01443 -0.01443 1.93731 A32 1.87004 -0.00243 0.00000 -0.00959 -0.00959 1.86046 A33 1.74046 -0.00075 0.00000 -0.00461 -0.00461 1.73585 D1 -1.08720 0.00018 0.00000 0.00268 0.00269 -1.08452 D2 1.07346 -0.00005 0.00000 0.00043 0.00043 1.07389 D3 -3.11112 -0.00040 0.00000 -0.00825 -0.00824 -3.11937 D4 3.08948 0.00032 0.00000 0.00496 0.00497 3.09445 D5 -1.03304 0.00008 0.00000 0.00272 0.00271 -1.03033 D6 1.06556 -0.00026 0.00000 -0.00596 -0.00596 1.05960 D7 0.98731 0.00031 0.00000 0.00475 0.00476 0.99207 D8 -3.13522 0.00007 0.00000 0.00251 0.00250 -3.13272 D9 -1.03661 -0.00027 0.00000 -0.00617 -0.00617 -1.04279 D10 -0.88478 0.00013 0.00000 -0.00417 -0.00417 -0.88895 D11 1.25718 -0.00020 0.00000 -0.00920 -0.00920 1.24799 D12 -2.93983 -0.00023 0.00000 -0.01364 -0.01362 -2.95346 D13 1.28919 0.00005 0.00000 -0.00433 -0.00433 1.28485 D14 -2.85203 -0.00028 0.00000 -0.00936 -0.00936 -2.86139 D15 -0.76587 -0.00031 0.00000 -0.01380 -0.01378 -0.77965 D16 -3.00548 0.00038 0.00000 0.00332 0.00330 -3.00217 D17 -0.86351 0.00004 0.00000 -0.00171 -0.00172 -0.86523 D18 1.22266 0.00002 0.00000 -0.00615 -0.00615 1.21651 D19 1.40243 0.00061 0.00000 -0.00714 -0.00713 1.39530 D20 -0.67257 -0.00029 0.00000 -0.01669 -0.01669 -0.68926 D21 -2.69856 -0.00081 0.00000 -0.02068 -0.02069 -2.71924 D22 1.18914 0.00013 0.00000 0.00457 0.00456 1.19370 D23 -0.82002 -0.00008 0.00000 0.00035 0.00035 -0.81967 D24 -2.94437 0.00000 0.00000 0.00130 0.00130 -2.94307 D25 -2.97499 -0.00022 0.00000 -0.00127 -0.00128 -2.97626 D26 1.29903 -0.00043 0.00000 -0.00549 -0.00549 1.29354 D27 -0.82532 -0.00035 0.00000 -0.00454 -0.00453 -0.82985 D28 -0.95567 0.00048 0.00000 0.01059 0.01059 -0.94508 D29 -2.96484 0.00027 0.00000 0.00637 0.00637 -2.95846 D30 1.19400 0.00035 0.00000 0.00732 0.00733 1.20133 D31 1.22576 0.00055 0.00000 0.00374 0.00374 1.22950 D32 -0.82288 0.00007 0.00000 -0.00071 -0.00070 -0.82359 D33 -2.86445 -0.00069 0.00000 -0.00734 -0.00735 -2.87180 D34 1.04638 -0.00003 0.00000 0.00100 0.00100 1.04738 D35 -1.05526 0.00014 0.00000 0.00396 0.00396 -1.05130 D36 3.13296 0.00007 0.00000 0.00273 0.00273 3.13569 D37 -3.10409 -0.00038 0.00000 -0.00460 -0.00460 -3.10869 D38 1.07746 -0.00021 0.00000 -0.00164 -0.00165 1.07582 D39 -1.01750 -0.00028 0.00000 -0.00287 -0.00287 -1.02038 D40 -1.06086 0.00017 0.00000 0.00361 0.00362 -1.05724 D41 3.12069 0.00034 0.00000 0.00657 0.00657 3.12726 D42 1.02572 0.00027 0.00000 0.00534 0.00534 1.03106 D43 -2.35765 0.00105 0.00000 0.12495 0.12495 -2.23270 Item Value Threshold Converged? Maximum Force 0.021209 0.000450 NO RMS Force 0.003921 0.000300 NO Maximum Displacement 0.169321 0.001800 NO RMS Displacement 0.037015 0.001200 NO Predicted change in Energy=-1.925242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.052670 -0.930524 2.401808 2 6 0 -1.414165 -1.126103 1.392382 3 1 0 -1.069532 -2.111876 1.082429 4 1 0 -2.502144 -1.125831 1.409493 5 6 0 -0.922760 -0.045136 0.456494 6 1 0 -1.313731 0.926186 0.751639 7 6 0 0.591054 0.043419 0.340126 8 1 0 0.993366 0.089463 1.357295 9 6 0 1.245444 -1.100092 -0.421649 10 1 0 0.962076 -1.026609 -1.471716 11 1 0 0.827560 -2.036533 -0.049504 12 6 0 2.760102 -1.113792 -0.275090 13 1 0 3.050985 -1.220619 0.771124 14 1 0 3.198022 -0.192537 -0.654668 15 1 0 3.187959 -1.948636 -0.828926 16 8 0 -1.436724 -0.299294 -0.885249 17 8 0 -2.673009 0.101956 -0.996059 18 8 0 0.983091 1.221070 -0.349805 19 8 0 0.702531 2.324080 0.528387 20 1 0 0.186506 2.874606 -0.069073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089895 0.000000 3 H 1.771056 1.089307 0.000000 4 H 1.767430 1.088114 1.769642 0.000000 5 C 2.141270 1.511904 2.164429 2.137888 0.000000 6 H 2.497716 2.152331 3.065759 2.460868 1.087858 7 C 2.810859 2.548710 2.820258 3.475423 1.520860 8 H 2.513493 2.697227 3.029355 3.701116 2.121579 9 C 3.644447 3.219457 2.940250 4.171110 2.566160 10 H 4.367222 3.722831 3.439316 4.506887 2.869476 11 H 3.281379 2.816601 2.210408 3.747663 2.699132 12 C 4.662253 4.495010 4.183913 5.525323 3.903935 13 H 4.425299 4.509152 4.227282 5.590505 4.155887 14 H 5.287254 5.131688 4.991331 6.133815 4.270509 15 H 5.427442 5.175935 4.669706 6.169668 4.708888 16 O 3.369079 2.423164 2.700378 2.661602 1.459120 17 O 3.903463 2.966053 3.433993 2.706167 2.279237 18 O 4.042902 3.780380 4.168103 4.555210 2.426038 19 O 4.145225 4.138919 4.808834 4.790426 2.874008 20 H 4.703172 4.550129 5.269592 5.041676 3.167268 6 7 8 9 10 6 H 0.000000 7 C 2.139352 0.000000 8 H 2.527771 1.094810 0.000000 9 C 3.468686 1.521889 2.154815 0.000000 10 H 3.733097 2.136677 3.041365 1.090108 0.000000 11 H 3.742280 2.129306 2.554689 1.090890 1.749493 12 C 4.670310 2.534245 2.689583 1.521794 2.161575 13 H 4.864144 2.799074 2.508726 2.167306 3.071076 14 H 4.856455 2.800281 2.998004 2.165760 2.522438 15 H 5.570278 3.475468 3.708052 2.158533 2.493565 16 O 2.048494 2.393925 3.329486 2.837292 2.574330 17 O 2.362508 3.527453 4.356690 4.138737 3.835852 18 O 2.564279 1.420056 2.048129 2.337046 2.512207 19 O 2.463588 2.291132 2.401081 3.594757 3.910869 20 H 2.592416 2.889070 3.231497 4.128424 4.217629 11 12 13 14 15 11 H 0.000000 12 C 2.153383 0.000000 13 H 2.506545 1.091141 0.000000 14 H 3.063598 1.088376 1.763931 0.000000 15 H 2.487309 1.089386 1.763216 1.764752 0.000000 16 O 2.973794 4.318454 4.871544 4.641706 4.910315 17 O 4.209879 5.613959 6.134839 5.888318 6.211587 18 O 3.275110 2.935120 3.390356 2.645212 3.890763 19 O 4.400516 4.086335 4.258997 3.736370 5.125988 20 H 4.952839 4.751122 5.067745 4.338147 5.731471 16 17 18 19 20 16 O 0.000000 17 O 1.304485 0.000000 18 O 2.907526 3.877774 0.000000 19 O 3.668361 4.319265 1.437556 0.000000 20 H 3.657138 4.089465 1.856755 0.962454 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 -1.053865 -0.944574 2.399341 2 6 0 -1.415224 -1.138905 1.389624 3 1 0 -1.065400 -2.121736 1.076165 4 1 0 -2.503171 -1.144751 1.407750 5 6 0 -0.930737 -0.052200 0.456779 6 1 0 -1.326832 0.915970 0.755427 7 6 0 0.582449 0.045165 0.339286 8 1 0 0.985465 0.090167 1.356224 9 6 0 1.242474 -1.092217 -0.426792 10 1 0 0.957704 -1.016925 -1.476350 11 1 0 0.830166 -2.032168 -0.057287 12 6 0 2.757323 -1.097948 -0.281689 13 1 0 3.049791 -1.206529 0.763902 14 1 0 3.189744 -0.173047 -0.658694 15 1 0 3.189297 -1.928603 -0.838620 16 8 0 -1.444552 -0.304886 -0.885299 17 8 0 -2.683158 0.089823 -0.993660 18 8 0 0.967264 1.227203 -0.347199 19 8 0 0.681400 2.325793 0.534816 20 1 0 0.161749 2.875360 -0.060379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9277304 1.1428659 0.9274508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.2049558001 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.1930932463 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001045 -0.000799 -0.001594 Ang= -0.24 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) = -497.862258834 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000122103 -0.000193416 0.000010332 2 6 -0.000487466 0.000207298 0.000937973 3 1 -0.000208480 0.000109246 0.000134392 4 1 -0.000009579 -0.000266998 0.000247401 5 6 0.000542797 -0.001946157 -0.002797424 6 1 -0.000323926 -0.000162396 0.000211190 7 6 0.001410943 0.000083062 -0.002272720 8 1 0.000278869 0.000075373 0.000027638 9 6 -0.000328540 -0.001008572 0.000826135 10 1 -0.000003918 -0.000123784 -0.000051595 11 1 0.000437861 -0.000108180 -0.000481910 12 6 0.000284601 -0.000539392 -0.000343599 13 1 0.000076738 -0.000010316 -0.000016775 14 1 0.000124614 -0.000015178 0.000026926 15 1 0.000386925 0.000154105 0.000085304 16 8 -0.004940830 0.003256366 0.002639589 17 8 0.003037349 -0.001754706 -0.001435635 18 8 -0.000798415 0.002131334 0.007077226 19 8 0.000748023 -0.001444282 -0.006896873 20 1 -0.000105465 0.001556592 0.002072427 ------------------------------------------------------------------- Cartesian Forces: Max 0.007077226 RMS 0.001790073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006957295 RMS 0.001164548 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= -1.87D-03 DEPred=-1.93D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9576D-01 Trust test= 9.71D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00310 0.00326 0.00451 0.00478 Eigenvalues --- 0.00719 0.01265 0.03483 0.03969 0.03981 Eigenvalues --- 0.04773 0.04791 0.04894 0.05490 0.05563 Eigenvalues --- 0.05593 0.05824 0.07682 0.07698 0.08334 Eigenvalues --- 0.12193 0.15650 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.17001 0.17066 Eigenvalues --- 0.19431 0.19693 0.21888 0.23634 0.25064 Eigenvalues --- 0.28957 0.29051 0.29685 0.31087 0.33738 Eigenvalues --- 0.33983 0.34059 0.34120 0.34134 0.34214 Eigenvalues --- 0.34287 0.34339 0.34496 0.34699 0.35654 Eigenvalues --- 0.36947 0.42042 0.52549 0.58553 RFO step: Lambda=-5.68956790D-04 EMin= 2.98348923D-03 Quartic linear search produced a step of -0.02032. Iteration 1 RMS(Cart)= 0.01115607 RMS(Int)= 0.00014061 Iteration 2 RMS(Cart)= 0.00016161 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 -0.00007 0.00024 -0.00220 -0.00196 2.05764 R2 2.05849 -0.00020 0.00021 -0.00236 -0.00215 2.05634 R3 2.05624 0.00001 0.00023 -0.00188 -0.00165 2.05459 R4 2.85709 0.00119 0.00046 0.00003 0.00049 2.85757 R5 2.05575 0.00003 0.00018 -0.00140 -0.00122 2.05453 R6 2.87401 0.00254 0.00052 0.00416 0.00468 2.87869 R7 2.75734 -0.00070 0.00055 -0.00654 -0.00600 2.75134 R8 2.06889 0.00013 0.00019 -0.00119 -0.00100 2.06789 R9 2.87595 0.00164 0.00052 0.00118 0.00170 2.87765 R10 2.68352 0.00072 0.00047 -0.00220 -0.00173 2.68179 R11 2.06001 0.00004 0.00022 -0.00176 -0.00154 2.05847 R12 2.06148 -0.00024 0.00022 -0.00257 -0.00234 2.05914 R13 2.87577 0.00085 0.00044 -0.00086 -0.00042 2.87535 R14 2.06196 0.00001 0.00024 -0.00203 -0.00178 2.06017 R15 2.05673 0.00003 0.00023 -0.00182 -0.00160 2.05514 R16 2.05864 -0.00001 0.00025 -0.00216 -0.00190 2.05674 R17 2.46512 -0.00330 0.00070 -0.01115 -0.01045 2.45467 R18 2.71659 -0.00299 0.00096 -0.01610 -0.01513 2.70145 R19 1.81878 -0.00034 0.00045 -0.00445 -0.00400 1.81478 A1 1.89757 -0.00017 -0.00005 -0.00069 -0.00075 1.89682 A2 1.89339 -0.00030 -0.00009 -0.00087 -0.00096 1.89243 A3 1.91474 0.00021 0.00006 0.00084 0.00090 1.91565 A4 1.89762 -0.00029 -0.00009 -0.00116 -0.00124 1.89638 A5 1.94771 0.00009 0.00011 -0.00053 -0.00042 1.94729 A6 1.91191 0.00044 0.00005 0.00236 0.00240 1.91432 A7 1.93224 -0.00039 -0.00010 -0.00783 -0.00793 1.92431 A8 1.99601 -0.00001 0.00021 0.00078 0.00095 1.99696 A9 1.90730 0.00011 0.00000 0.00470 0.00467 1.91197 A10 1.90340 0.00002 -0.00003 -0.00210 -0.00213 1.90126 A11 1.85294 -0.00030 -0.00013 -0.00360 -0.00372 1.84922 A12 1.86543 0.00058 0.00003 0.00830 0.00831 1.87374 A13 1.87248 0.00000 0.00000 -0.00191 -0.00191 1.87057 A14 2.00704 0.00011 0.00020 0.00105 0.00122 2.00827 A15 1.93934 0.00021 0.00003 0.00431 0.00433 1.94366 A16 1.91627 -0.00027 -0.00002 -0.00480 -0.00482 1.91145 A17 1.89132 -0.00028 -0.00017 -0.00357 -0.00373 1.88759 A18 1.83508 0.00019 -0.00006 0.00459 0.00451 1.83960 A19 1.89625 -0.00015 0.00002 -0.00126 -0.00123 1.89502 A20 1.88549 0.00039 -0.00001 0.00561 0.00560 1.89109 A21 1.96766 0.00027 0.00017 0.00040 0.00057 1.96823 A22 1.86178 -0.00006 -0.00008 -0.00163 -0.00171 1.86007 A23 1.93061 -0.00008 -0.00005 -0.00148 -0.00154 1.92908 A24 1.91845 -0.00038 -0.00007 -0.00159 -0.00167 1.91678 A25 1.93752 -0.00002 0.00008 -0.00094 -0.00086 1.93666 A26 1.93828 0.00005 0.00008 -0.00060 -0.00052 1.93776 A27 1.92714 0.00058 0.00000 0.00386 0.00386 1.93099 A28 1.88599 -0.00009 -0.00004 -0.00090 -0.00094 1.88505 A29 1.88360 -0.00025 -0.00007 -0.00053 -0.00060 1.88300 A30 1.88950 -0.00030 -0.00007 -0.00098 -0.00105 1.88845 A31 1.93731 0.00459 0.00029 0.01545 0.01574 1.95305 A32 1.86046 0.00696 0.00019 0.02554 0.02573 1.88619 A33 1.73585 0.00468 0.00009 0.02772 0.02781 1.76366 D1 -1.08452 -0.00012 -0.00005 -0.00386 -0.00392 -1.08844 D2 1.07389 -0.00041 -0.00001 -0.01230 -0.01231 1.06158 D3 -3.11937 0.00041 0.00017 0.00225 0.00243 -3.11694 D4 3.09445 -0.00010 -0.00010 -0.00321 -0.00332 3.09114 D5 -1.03033 -0.00039 -0.00006 -0.01165 -0.01170 -1.04203 D6 1.05960 0.00043 0.00012 0.00291 0.00303 1.06263 D7 0.99207 -0.00009 -0.00010 -0.00299 -0.00309 0.98897 D8 -3.13272 -0.00037 -0.00005 -0.01143 -0.01147 3.13899 D9 -1.04279 0.00044 0.00013 0.00313 0.00326 -1.03953 D10 -0.88895 0.00035 0.00008 0.00211 0.00220 -0.88675 D11 1.24799 0.00008 0.00019 -0.00481 -0.00462 1.24337 D12 -2.95346 0.00056 0.00028 0.00517 0.00545 -2.94801 D13 1.28485 -0.00016 0.00009 -0.00930 -0.00921 1.27564 D14 -2.86139 -0.00043 0.00019 -0.01622 -0.01603 -2.87742 D15 -0.77965 0.00006 0.00028 -0.00624 -0.00596 -0.78561 D16 -3.00217 -0.00020 -0.00007 -0.01024 -0.01031 -3.01249 D17 -0.86523 -0.00047 0.00003 -0.01716 -0.01714 -0.88237 D18 1.21651 0.00001 0.00012 -0.00718 -0.00706 1.20945 D19 1.39530 -0.00048 0.00014 -0.02732 -0.02720 1.36811 D20 -0.68926 0.00010 0.00034 -0.01850 -0.01817 -0.70743 D21 -2.71924 -0.00006 0.00042 -0.01829 -0.01784 -2.73708 D22 1.19370 0.00022 -0.00009 0.00387 0.00378 1.19749 D23 -0.81967 0.00016 -0.00001 0.00349 0.00348 -0.81619 D24 -2.94307 0.00020 -0.00003 0.00135 0.00132 -2.94175 D25 -2.97626 0.00010 0.00003 -0.00154 -0.00151 -2.97778 D26 1.29354 0.00004 0.00011 -0.00193 -0.00181 1.29173 D27 -0.82985 0.00007 0.00009 -0.00407 -0.00397 -0.83383 D28 -0.94508 -0.00026 -0.00022 -0.00556 -0.00578 -0.95086 D29 -2.95846 -0.00032 -0.00013 -0.00594 -0.00608 -2.96454 D30 1.20133 -0.00028 -0.00015 -0.00808 -0.00824 1.19309 D31 1.22950 -0.00009 -0.00008 0.00058 0.00049 1.23000 D32 -0.82359 -0.00005 0.00001 0.00259 0.00261 -0.82098 D33 -2.87180 0.00030 0.00015 0.00749 0.00765 -2.86415 D34 1.04738 0.00012 -0.00002 0.00601 0.00598 1.05337 D35 -1.05130 0.00022 -0.00008 0.00817 0.00809 -1.04321 D36 3.13569 0.00018 -0.00006 0.00725 0.00719 -3.14030 D37 -3.10869 0.00007 0.00009 0.00358 0.00368 -3.10501 D38 1.07582 0.00016 0.00003 0.00575 0.00579 1.08160 D39 -1.02038 0.00012 0.00006 0.00483 0.00489 -1.01549 D40 -1.05724 -0.00029 -0.00007 -0.00029 -0.00036 -1.05761 D41 3.12726 -0.00020 -0.00013 0.00188 0.00175 3.12900 D42 1.03106 -0.00024 -0.00011 0.00095 0.00085 1.03191 D43 -2.23270 0.00002 -0.00254 0.02774 0.02520 -2.20750 Item Value Threshold Converged? Maximum Force 0.006957 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.038793 0.001800 NO RMS Displacement 0.011122 0.001200 NO Predicted change in Energy=-2.865777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.046606 -0.941644 2.396335 2 6 0 -1.417311 -1.129535 1.389914 3 1 0 -1.081927 -2.115128 1.073315 4 1 0 -2.504192 -1.124262 1.417425 5 6 0 -0.926281 -0.048001 0.454069 6 1 0 -1.314969 0.919978 0.760616 7 6 0 0.589832 0.042712 0.336886 8 1 0 0.990517 0.086751 1.354217 9 6 0 1.248084 -1.103008 -0.420023 10 1 0 0.967627 -1.031593 -1.470168 11 1 0 0.833979 -2.040835 -0.050788 12 6 0 2.762372 -1.113732 -0.271715 13 1 0 3.051091 -1.222168 0.773948 14 1 0 3.197697 -0.190343 -0.646638 15 1 0 3.196246 -1.943762 -0.826125 16 8 0 -1.451853 -0.285093 -0.882846 17 8 0 -2.690444 0.091238 -0.990340 18 8 0 0.985941 1.222166 -0.345713 19 8 0 0.722398 2.338216 0.507858 20 1 0 0.191755 2.891240 -0.070790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088857 0.000000 3 H 1.768812 1.088169 0.000000 4 H 1.765268 1.087242 1.767219 0.000000 5 C 2.141372 1.512161 2.163494 2.139204 0.000000 6 H 2.492635 2.146390 3.060058 2.454499 1.087212 7 C 2.808597 2.551794 2.827257 3.478847 1.523339 8 H 2.508680 2.697825 3.036808 3.699126 2.121919 9 C 3.636415 3.221941 2.946760 4.178067 2.570009 10 H 4.360628 3.725264 3.441515 4.516670 2.873506 11 H 3.276162 2.823897 2.222571 3.760205 2.706434 12 C 4.653646 4.497889 4.194107 5.530822 3.907519 13 H 4.416102 4.511608 4.238967 5.593283 4.159385 14 H 5.276197 5.131074 4.997821 6.135478 4.270716 15 H 5.421281 5.182538 4.684016 6.180622 4.714663 16 O 3.368726 2.424812 2.704152 2.665121 1.455947 17 O 3.903667 2.962560 3.422579 2.703602 2.284289 18 O 4.041306 3.783982 4.174596 4.560199 2.430961 19 O 4.177704 4.169133 4.838141 4.819435 2.900874 20 H 4.723478 4.570490 5.291027 5.060353 3.188200 6 7 8 9 10 6 H 0.000000 7 C 2.139488 0.000000 8 H 2.522279 1.094281 0.000000 9 C 3.472121 1.522787 2.151696 0.000000 10 H 3.741026 2.135955 3.037823 1.089294 0.000000 11 H 3.747367 2.133323 2.554440 1.089649 1.746731 12 C 4.671872 2.535288 2.687802 1.521570 2.159663 13 H 4.863275 2.801560 2.509172 2.165779 3.068094 14 H 4.855649 2.796890 2.991963 2.164556 2.521729 15 H 5.574030 3.477365 3.707036 2.160352 2.492707 16 O 2.042524 2.400766 3.332850 2.858820 2.599248 17 O 2.375835 3.538940 4.364223 4.154936 3.856484 18 O 2.570889 1.419140 2.044249 2.341085 2.518763 19 O 2.495226 2.305677 2.420188 3.602685 3.915143 20 H 2.616740 2.904957 3.245585 4.146301 4.236609 11 12 13 14 15 11 H 0.000000 12 C 2.151052 0.000000 13 H 2.503196 1.090197 0.000000 14 H 3.060477 1.087531 1.761880 0.000000 15 H 2.488147 1.088378 1.761250 1.762582 0.000000 16 O 2.999996 4.338180 4.888720 4.656510 4.935506 17 O 4.224932 5.630415 6.148412 5.904881 6.230676 18 O 3.279824 2.935575 3.390171 2.641515 3.890931 19 O 4.415951 4.084749 4.262623 3.722039 5.121989 20 H 4.973752 4.763217 5.080306 4.343206 5.742364 16 17 18 19 20 16 O 0.000000 17 O 1.298957 0.000000 18 O 2.916022 3.900045 0.000000 19 O 3.680106 4.352126 1.429548 0.000000 20 H 3.667421 4.122215 1.868722 0.960339 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 -1.050612 -0.965665 2.389490 2 6 0 -1.423222 -1.143500 1.381946 3 1 0 -1.089117 -2.126209 1.055192 4 1 0 -2.510049 -1.137719 1.411425 5 6 0 -0.933047 -0.053272 0.455792 6 1 0 -1.320487 0.911959 0.772417 7 6 0 0.582924 0.037492 0.336820 8 1 0 0.985428 0.071354 1.353823 9 6 0 1.239006 -1.101287 -0.432348 10 1 0 0.956756 -1.019467 -1.481254 11 1 0 0.824865 -2.042362 -0.071515 12 6 0 2.753543 -1.114533 -0.286824 13 1 0 3.044021 -1.233335 0.757225 14 1 0 3.188885 -0.187855 -0.653523 15 1 0 3.185836 -1.939445 -0.850039 16 8 0 -1.461141 -0.276983 -0.882436 17 8 0 -2.699644 0.101260 -0.984081 18 8 0 0.978695 1.223243 -0.334982 19 8 0 0.717470 2.331131 0.529860 20 1 0 0.186215 2.890132 -0.042449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9258911 1.1364554 0.9200074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.6516015697 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.6397457570 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002173 -0.001161 0.003478 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862503244 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000188985 0.000054411 0.000536261 2 6 -0.000105182 -0.000121259 0.000275691 3 1 0.000111681 -0.000665453 -0.000106050 4 1 -0.000567302 -0.000051796 0.000054025 5 6 -0.000385582 0.000054810 -0.000523784 6 1 -0.000198798 0.000968511 0.000523455 7 6 -0.000323636 0.000627081 0.000062137 8 1 -0.000130362 -0.000038580 0.000768361 9 6 0.000035930 0.000394185 -0.000316998 10 1 -0.000200763 -0.000045219 -0.000719501 11 1 -0.000344186 -0.000301946 0.000286817 12 6 0.000082489 0.000032950 -0.000047337 13 1 0.000268235 -0.000084344 0.000627583 14 1 0.000332433 0.000485741 -0.000197692 15 1 0.000281552 -0.000456648 -0.000304283 16 8 0.001456641 -0.000347729 -0.000312559 17 8 -0.000869424 0.000245659 0.000086030 18 8 0.000245994 0.001118314 -0.000344004 19 8 0.001307207 -0.002323820 0.000963656 20 1 -0.001185914 0.000455134 -0.001311810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323820 RMS 0.000610107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853744 RMS 0.000468648 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= -2.44D-04 DEPred=-2.87D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 8.3376D-01 2.3860D-01 Trust test= 8.53D-01 RLast= 7.95D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00310 0.00326 0.00433 0.00453 Eigenvalues --- 0.00715 0.01269 0.03486 0.03951 0.03988 Eigenvalues --- 0.04743 0.04787 0.04911 0.05498 0.05541 Eigenvalues --- 0.05590 0.05808 0.07669 0.07735 0.08357 Eigenvalues --- 0.12227 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16322 0.17128 0.17371 Eigenvalues --- 0.19622 0.19883 0.21935 0.24548 0.25727 Eigenvalues --- 0.28942 0.29069 0.29453 0.30471 0.33753 Eigenvalues --- 0.33987 0.34059 0.34121 0.34137 0.34213 Eigenvalues --- 0.34289 0.34340 0.34482 0.35330 0.36516 Eigenvalues --- 0.37499 0.42268 0.53854 0.59664 RFO step: Lambda=-1.09589515D-04 EMin= 2.98247414D-03 Quartic linear search produced a step of -0.12303. Iteration 1 RMS(Cart)= 0.02079827 RMS(Int)= 0.00111304 Iteration 2 RMS(Cart)= 0.00102800 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 0.00057 0.00024 0.00087 0.00111 2.05876 R2 2.05634 0.00067 0.00026 0.00105 0.00132 2.05766 R3 2.05459 0.00057 0.00020 0.00096 0.00116 2.05575 R4 2.85757 0.00115 -0.00006 0.00356 0.00350 2.86107 R5 2.05453 0.00108 0.00015 0.00236 0.00251 2.05705 R6 2.87869 0.00040 -0.00058 0.00275 0.00217 2.88086 R7 2.75134 0.00001 0.00074 -0.00176 -0.00102 2.75032 R8 2.06789 0.00066 0.00012 0.00143 0.00155 2.06944 R9 2.87765 0.00051 -0.00021 0.00216 0.00195 2.87960 R10 2.68179 -0.00019 0.00021 -0.00087 -0.00065 2.68113 R11 2.05847 0.00074 0.00019 0.00144 0.00163 2.06010 R12 2.05914 0.00049 0.00029 0.00055 0.00084 2.05997 R13 2.87535 0.00097 0.00005 0.00282 0.00287 2.87823 R14 2.06017 0.00068 0.00022 0.00122 0.00144 2.06162 R15 2.05514 0.00061 0.00020 0.00109 0.00128 2.05642 R16 2.05674 0.00062 0.00023 0.00101 0.00125 2.05798 R17 2.45467 0.00089 0.00129 -0.00189 -0.00061 2.45406 R18 2.70145 -0.00169 0.00186 -0.00859 -0.00673 2.69472 R19 1.81478 0.00171 0.00049 0.00164 0.00214 1.81691 A1 1.89682 -0.00009 0.00009 -0.00063 -0.00054 1.89628 A2 1.89243 -0.00005 0.00012 -0.00066 -0.00054 1.89188 A3 1.91565 0.00001 -0.00011 0.00037 0.00026 1.91590 A4 1.89638 -0.00012 0.00015 -0.00104 -0.00088 1.89549 A5 1.94729 0.00018 0.00005 0.00090 0.00095 1.94824 A6 1.91432 0.00005 -0.00030 0.00099 0.00069 1.91501 A7 1.92431 -0.00017 0.00098 -0.00278 -0.00181 1.92251 A8 1.99696 0.00029 -0.00012 0.00096 0.00085 1.99781 A9 1.91197 0.00024 -0.00057 0.00258 0.00201 1.91398 A10 1.90126 -0.00004 0.00026 -0.00149 -0.00123 1.90004 A11 1.84922 0.00022 0.00046 0.00142 0.00187 1.85109 A12 1.87374 -0.00055 -0.00102 -0.00058 -0.00160 1.87214 A13 1.87057 -0.00038 0.00023 -0.00276 -0.00253 1.86805 A14 2.00827 0.00041 -0.00015 0.00152 0.00137 2.00964 A15 1.94366 0.00001 -0.00053 0.00043 -0.00010 1.94356 A16 1.91145 0.00017 0.00059 0.00090 0.00149 1.91294 A17 1.88759 0.00027 0.00046 0.00136 0.00182 1.88941 A18 1.83960 -0.00046 -0.00056 -0.00130 -0.00186 1.83774 A19 1.89502 0.00002 0.00015 0.00046 0.00061 1.89563 A20 1.89109 -0.00026 -0.00069 -0.00064 -0.00133 1.88976 A21 1.96823 0.00021 -0.00007 0.00113 0.00106 1.96929 A22 1.86007 0.00003 0.00021 -0.00078 -0.00056 1.85951 A23 1.92908 -0.00009 0.00019 -0.00012 0.00007 1.92914 A24 1.91678 0.00007 0.00021 -0.00017 0.00004 1.91682 A25 1.93666 0.00010 0.00011 0.00034 0.00045 1.93711 A26 1.93776 0.00011 0.00006 0.00051 0.00057 1.93833 A27 1.93099 0.00001 -0.00047 0.00114 0.00067 1.93166 A28 1.88505 -0.00009 0.00012 -0.00060 -0.00049 1.88456 A29 1.88300 -0.00007 0.00007 -0.00069 -0.00061 1.88238 A30 1.88845 -0.00007 0.00013 -0.00080 -0.00067 1.88778 A31 1.95305 -0.00037 -0.00194 0.00371 0.00177 1.95482 A32 1.88619 -0.00185 -0.00317 0.00165 -0.00152 1.88467 A33 1.76366 -0.00099 -0.00342 0.00333 -0.00009 1.76356 D1 -1.08844 0.00009 0.00048 -0.00147 -0.00099 -1.08943 D2 1.06158 0.00012 0.00151 -0.00491 -0.00340 1.05818 D3 -3.11694 -0.00021 -0.00030 -0.00310 -0.00339 -3.12034 D4 3.09114 0.00008 0.00041 -0.00151 -0.00110 3.09004 D5 -1.04203 0.00010 0.00144 -0.00495 -0.00351 -1.04554 D6 1.06263 -0.00023 -0.00037 -0.00314 -0.00351 1.05912 D7 0.98897 0.00008 0.00038 -0.00145 -0.00107 0.98790 D8 3.13899 0.00010 0.00141 -0.00489 -0.00348 3.13551 D9 -1.03953 -0.00023 -0.00040 -0.00308 -0.00348 -1.04301 D10 -0.88675 0.00001 -0.00027 0.00000 -0.00027 -0.88703 D11 1.24337 0.00022 0.00057 0.00009 0.00066 1.24402 D12 -2.94801 -0.00009 -0.00067 -0.00021 -0.00088 -2.94889 D13 1.27564 -0.00004 0.00113 -0.00412 -0.00298 1.27266 D14 -2.87742 0.00017 0.00197 -0.00403 -0.00205 -2.87948 D15 -0.78561 -0.00014 0.00073 -0.00432 -0.00359 -0.78920 D16 -3.01249 -0.00009 0.00127 -0.00350 -0.00223 -3.01472 D17 -0.88237 0.00012 0.00211 -0.00341 -0.00130 -0.88367 D18 1.20945 -0.00018 0.00087 -0.00371 -0.00284 1.20661 D19 1.36811 -0.00008 0.00335 -0.01316 -0.00981 1.35830 D20 -0.70743 -0.00013 0.00224 -0.01202 -0.00978 -0.71721 D21 -2.73708 0.00007 0.00219 -0.01072 -0.00853 -2.74562 D22 1.19749 -0.00005 -0.00047 -0.00164 -0.00210 1.19538 D23 -0.81619 0.00005 -0.00043 -0.00062 -0.00105 -0.81725 D24 -2.94175 0.00000 -0.00016 -0.00070 -0.00086 -2.94261 D25 -2.97778 -0.00013 0.00019 -0.00351 -0.00332 -2.98110 D26 1.29173 -0.00003 0.00022 -0.00249 -0.00227 1.28946 D27 -0.83383 -0.00008 0.00049 -0.00257 -0.00208 -0.83591 D28 -0.95086 0.00002 0.00071 -0.00218 -0.00147 -0.95233 D29 -2.96454 0.00012 0.00075 -0.00117 -0.00042 -2.96496 D30 1.19309 0.00007 0.00101 -0.00125 -0.00023 1.19286 D31 1.23000 -0.00027 -0.00006 -0.00700 -0.00706 1.22294 D32 -0.82098 0.00003 -0.00032 -0.00472 -0.00504 -0.82601 D33 -2.86415 -0.00006 -0.00094 -0.00574 -0.00668 -2.87082 D34 1.05337 -0.00007 -0.00074 0.00133 0.00060 1.05396 D35 -1.04321 -0.00010 -0.00100 0.00153 0.00053 -1.04267 D36 -3.14030 -0.00009 -0.00089 0.00144 0.00056 -3.13974 D37 -3.10501 0.00005 -0.00045 0.00263 0.00218 -3.10283 D38 1.08160 0.00002 -0.00071 0.00283 0.00211 1.08372 D39 -1.01549 0.00003 -0.00060 0.00274 0.00214 -1.01335 D40 -1.05761 0.00007 0.00004 0.00151 0.00155 -1.05605 D41 3.12900 0.00004 -0.00021 0.00170 0.00149 3.13049 D42 1.03191 0.00006 -0.00010 0.00162 0.00152 1.03343 D43 -2.20750 0.00061 -0.00310 0.11894 0.11584 -2.09166 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.148554 0.001800 NO RMS Displacement 0.020887 0.001200 NO Predicted change in Energy=-6.087856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.045297 -0.935250 2.396230 2 6 0 -1.418810 -1.120007 1.389628 3 1 0 -1.090806 -2.108693 1.072546 4 1 0 -2.506194 -1.108068 1.419342 5 6 0 -0.921423 -0.039918 0.452481 6 1 0 -1.305458 0.930649 0.761419 7 6 0 0.596218 0.044928 0.335734 8 1 0 0.994401 0.088172 1.354963 9 6 0 1.252547 -1.103199 -0.421269 10 1 0 0.971776 -1.032504 -1.472275 11 1 0 0.835257 -2.039661 -0.050854 12 6 0 2.768341 -1.118743 -0.273161 13 1 0 3.057629 -1.228709 0.772981 14 1 0 3.207305 -0.196174 -0.647830 15 1 0 3.200423 -1.950146 -0.828207 16 8 0 -1.445228 -0.272929 -0.885257 17 8 0 -2.684987 0.098113 -0.993787 18 8 0 0.996863 1.221641 -0.348229 19 8 0 0.728259 2.336552 0.499275 20 1 0 0.113144 2.837143 -0.044293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089447 0.000000 3 H 1.769514 1.088866 0.000000 4 H 1.765898 1.087856 1.767722 0.000000 5 C 2.143623 1.514011 2.166333 2.141790 0.000000 6 H 2.494367 2.147716 3.062756 2.455809 1.088543 7 C 2.810865 2.555015 2.833201 3.482609 1.524488 8 H 2.508386 2.698979 3.042049 3.699906 2.121618 9 C 3.639588 3.227349 2.955302 4.185214 2.572966 10 H 4.363872 3.730020 3.447977 4.523654 2.876477 11 H 3.277869 2.828704 2.230809 3.767577 2.708919 12 C 4.658664 4.505230 4.205228 5.539441 3.912132 13 H 4.422110 4.520020 4.251309 5.602541 4.165189 14 H 5.281776 5.138642 5.009110 6.144007 4.275687 15 H 5.427076 5.190881 4.696025 6.190804 4.720038 16 O 3.371464 2.427621 2.707146 2.671008 1.455407 17 O 3.904950 2.961028 3.417768 2.703707 2.284929 18 O 4.044088 3.786679 4.179484 4.563251 2.431561 19 O 4.177156 4.165385 4.837132 4.813899 2.893312 20 H 4.639945 4.479068 5.211345 4.956597 3.097515 6 7 8 9 10 6 H 0.000000 7 C 2.140579 0.000000 8 H 2.520202 1.095102 0.000000 9 C 3.475440 1.523817 2.154299 0.000000 10 H 3.745552 2.137943 3.041332 1.090158 0.000000 11 H 3.750358 2.133565 2.555253 1.090091 1.747410 12 C 4.676131 2.538307 2.693380 1.523091 2.161702 13 H 4.868212 2.805688 2.515907 2.168019 3.070904 14 H 4.860117 2.800590 2.998162 2.166818 2.525222 15 H 5.579324 3.480944 3.713153 2.162669 2.494746 16 O 2.044426 2.399865 3.331782 2.860529 2.600665 17 O 2.382638 3.540729 4.365160 4.156333 3.857352 18 O 2.572290 1.418793 2.045880 2.339998 2.518984 19 O 2.486220 2.301243 2.420382 3.599190 3.911119 20 H 2.509248 2.859063 3.208017 4.119059 4.213140 11 12 13 14 15 11 H 0.000000 12 C 2.152748 0.000000 13 H 2.505052 1.090960 0.000000 14 H 3.062913 1.088210 1.762735 0.000000 15 H 2.491245 1.089037 1.762005 1.763236 0.000000 16 O 3.003029 4.340994 4.892749 4.659219 4.939473 17 O 4.225082 5.633722 6.153013 5.909771 6.233846 18 O 3.278817 2.936183 3.392357 2.643107 3.891824 19 O 4.411953 4.086277 4.267549 3.725080 5.123435 20 H 4.929980 4.769852 5.086166 4.374826 5.750127 16 17 18 19 20 16 O 0.000000 17 O 1.298635 0.000000 18 O 2.913065 3.903214 0.000000 19 O 3.667474 4.346274 1.425987 0.000000 20 H 3.578867 4.029065 1.866328 0.961469 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 -1.048350 -0.971553 2.389783 2 6 0 -1.421714 -1.148072 1.381649 3 1 0 -1.087644 -2.131199 1.053797 4 1 0 -2.509121 -1.143506 1.412554 5 6 0 -0.932321 -0.054924 0.455500 6 1 0 -1.322312 0.909807 0.775071 7 6 0 0.584616 0.041001 0.338169 8 1 0 0.983580 0.076044 1.357408 9 6 0 1.247576 -1.094770 -0.431588 10 1 0 0.965250 -1.014784 -1.481511 11 1 0 0.836751 -2.037786 -0.070697 12 6 0 2.763593 -1.102041 -0.285140 13 1 0 3.054686 -1.221188 0.759495 14 1 0 3.196176 -0.172730 -0.650453 15 1 0 3.200471 -1.924704 -0.849378 16 8 0 -1.456008 -0.277165 -0.884116 17 8 0 -2.698258 0.086949 -0.987496 18 8 0 0.976909 1.227459 -0.333693 19 8 0 0.701976 2.331576 0.525829 20 1 0 0.083060 2.833886 -0.011806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9301172 1.1354377 0.9205190 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7418634888 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7299596041 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000070 0.000576 -0.002685 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862539440 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000105768 0.000076418 0.000122024 2 6 0.000013641 0.000059162 -0.000020001 3 1 0.000105138 -0.000155984 -0.000114247 4 1 -0.000154575 0.000047394 -0.000053941 5 6 -0.000202828 -0.000151777 0.000028535 6 1 -0.000205875 0.000108369 0.000295958 7 6 0.000123440 -0.000843941 -0.000016573 8 1 -0.000075301 0.000018378 0.000114765 9 6 -0.000117015 0.000030706 -0.000149677 10 1 -0.000021942 0.000036367 -0.000139367 11 1 -0.000124956 -0.000200425 0.000157786 12 6 -0.000113207 0.000184137 0.000089878 13 1 0.000040848 -0.000021362 0.000174294 14 1 0.000056016 0.000141933 -0.000063890 15 1 -0.000037115 -0.000160295 -0.000114837 16 8 0.001625942 -0.000599003 -0.000353905 17 8 -0.001167056 0.000454920 0.000231916 18 8 0.000156062 0.000295775 0.000146391 19 8 0.000365544 -0.000100712 0.000000154 20 1 -0.000372530 0.000779940 -0.000335263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625942 RMS 0.000347563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538930 RMS 0.000290822 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= -3.62D-05 DEPred=-6.09D-05 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.3376D-01 3.5649D-01 Trust test= 5.95D-01 RLast= 1.19D-01 DXMaxT set to 4.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00293 0.00300 0.00326 0.00450 0.00677 Eigenvalues --- 0.00716 0.01256 0.03476 0.03949 0.03987 Eigenvalues --- 0.04742 0.04781 0.04945 0.05495 0.05535 Eigenvalues --- 0.05582 0.05803 0.07634 0.07740 0.08367 Eigenvalues --- 0.12221 0.15358 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16149 0.17152 0.17333 Eigenvalues --- 0.19612 0.20041 0.21955 0.23359 0.26518 Eigenvalues --- 0.28960 0.29151 0.29802 0.31792 0.33770 Eigenvalues --- 0.33988 0.34072 0.34120 0.34136 0.34217 Eigenvalues --- 0.34282 0.34339 0.34460 0.34787 0.35800 Eigenvalues --- 0.37693 0.44462 0.52736 0.60329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.41423700D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69677 0.30323 Iteration 1 RMS(Cart)= 0.01096084 RMS(Int)= 0.00012753 Iteration 2 RMS(Cart)= 0.00011987 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00016 -0.00034 0.00085 0.00051 2.05926 R2 2.05766 0.00021 -0.00040 0.00103 0.00064 2.05829 R3 2.05575 0.00015 -0.00035 0.00084 0.00049 2.05624 R4 2.86107 -0.00008 -0.00106 0.00131 0.00025 2.86131 R5 2.05705 0.00025 -0.00076 0.00164 0.00088 2.05793 R6 2.88086 -0.00010 -0.00066 0.00045 -0.00020 2.88066 R7 2.75032 -0.00003 0.00031 -0.00040 -0.00009 2.75023 R8 2.06944 0.00008 -0.00047 0.00087 0.00040 2.06984 R9 2.87960 -0.00012 -0.00059 0.00043 -0.00016 2.87944 R10 2.68113 0.00094 0.00020 0.00114 0.00134 2.68247 R11 2.06010 0.00014 -0.00049 0.00103 0.00054 2.06064 R12 2.05997 0.00027 -0.00025 0.00095 0.00069 2.06067 R13 2.87823 -0.00005 -0.00087 0.00114 0.00027 2.87849 R14 2.06162 0.00018 -0.00044 0.00102 0.00059 2.06220 R15 2.05642 0.00016 -0.00039 0.00091 0.00052 2.05694 R16 2.05798 0.00017 -0.00038 0.00091 0.00053 2.05851 R17 2.45406 0.00122 0.00018 0.00128 0.00147 2.45553 R18 2.69472 0.00033 0.00204 -0.00211 -0.00007 2.69465 R19 1.81691 0.00083 -0.00065 0.00207 0.00142 1.81833 A1 1.89628 0.00007 0.00016 0.00002 0.00018 1.89646 A2 1.89188 0.00008 0.00016 0.00021 0.00038 1.89226 A3 1.91590 -0.00007 -0.00008 -0.00022 -0.00030 1.91560 A4 1.89549 0.00008 0.00027 -0.00004 0.00023 1.89572 A5 1.94824 -0.00008 -0.00029 0.00008 -0.00021 1.94803 A6 1.91501 -0.00007 -0.00021 -0.00004 -0.00025 1.91476 A7 1.92251 -0.00012 0.00055 -0.00097 -0.00042 1.92208 A8 1.99781 -0.00005 -0.00026 -0.00025 -0.00051 1.99730 A9 1.91398 0.00012 -0.00061 0.00069 0.00008 1.91406 A10 1.90004 0.00018 0.00037 0.00080 0.00118 1.90121 A11 1.85109 0.00007 -0.00057 0.00201 0.00144 1.85253 A12 1.87214 -0.00018 0.00048 -0.00212 -0.00163 1.87051 A13 1.86805 -0.00002 0.00077 -0.00146 -0.00069 1.86735 A14 2.00964 -0.00041 -0.00041 -0.00110 -0.00152 2.00812 A15 1.94356 0.00038 0.00003 0.00115 0.00118 1.94474 A16 1.91294 0.00020 -0.00045 0.00131 0.00086 1.91380 A17 1.88941 -0.00004 -0.00055 0.00178 0.00123 1.89063 A18 1.83774 -0.00008 0.00056 -0.00141 -0.00085 1.83689 A19 1.89563 0.00006 -0.00019 0.00049 0.00030 1.89593 A20 1.88976 0.00000 0.00040 -0.00114 -0.00074 1.88902 A21 1.96929 -0.00015 -0.00032 -0.00013 -0.00046 1.96884 A22 1.85951 0.00000 0.00017 0.00023 0.00040 1.85990 A23 1.92914 0.00003 -0.00002 0.00024 0.00022 1.92936 A24 1.91682 0.00007 -0.00001 0.00032 0.00031 1.91712 A25 1.93711 0.00002 -0.00014 0.00035 0.00021 1.93732 A26 1.93833 0.00002 -0.00017 0.00037 0.00020 1.93853 A27 1.93166 -0.00017 -0.00020 -0.00060 -0.00081 1.93086 A28 1.88456 0.00001 0.00015 0.00002 0.00017 1.88473 A29 1.88238 0.00006 0.00019 -0.00008 0.00011 1.88249 A30 1.88778 0.00007 0.00020 -0.00006 0.00014 1.88792 A31 1.95482 -0.00086 -0.00054 -0.00213 -0.00267 1.95216 A32 1.88467 0.00154 0.00046 0.00206 0.00252 1.88719 A33 1.76356 0.00059 0.00003 0.00109 0.00112 1.76468 D1 -1.08943 -0.00001 0.00030 -0.00033 -0.00003 -1.08946 D2 1.05818 0.00009 0.00103 -0.00021 0.00082 1.05901 D3 -3.12034 -0.00010 0.00103 -0.00261 -0.00158 -3.12192 D4 3.09004 0.00000 0.00033 -0.00025 0.00008 3.09012 D5 -1.04554 0.00010 0.00106 -0.00013 0.00093 -1.04461 D6 1.05912 -0.00008 0.00106 -0.00253 -0.00147 1.05765 D7 0.98790 0.00000 0.00033 -0.00023 0.00010 0.98800 D8 3.13551 0.00010 0.00106 -0.00011 0.00095 3.13646 D9 -1.04301 -0.00008 0.00106 -0.00251 -0.00145 -1.04446 D10 -0.88703 0.00003 0.00008 -0.01043 -0.01035 -0.89738 D11 1.24402 -0.00001 -0.00020 -0.01056 -0.01075 1.23327 D12 -2.94889 -0.00012 0.00027 -0.01233 -0.01206 -2.96095 D13 1.27266 -0.00004 0.00090 -0.01126 -0.01035 1.26231 D14 -2.87948 -0.00007 0.00062 -0.01138 -0.01076 -2.89024 D15 -0.78920 -0.00018 0.00109 -0.01316 -0.01207 -0.80127 D16 -3.01472 0.00004 0.00068 -0.00960 -0.00893 -3.02365 D17 -0.88367 0.00000 0.00039 -0.00973 -0.00934 -0.89300 D18 1.20661 -0.00011 0.00086 -0.01150 -0.01064 1.19596 D19 1.35830 0.00002 0.00297 -0.00296 0.00001 1.35831 D20 -0.71721 0.00007 0.00297 -0.00332 -0.00035 -0.71756 D21 -2.74562 -0.00008 0.00259 -0.00422 -0.00163 -2.74725 D22 1.19538 0.00012 0.00064 -0.00116 -0.00052 1.19486 D23 -0.81725 0.00009 0.00032 -0.00108 -0.00076 -0.81800 D24 -2.94261 0.00010 0.00026 -0.00059 -0.00033 -2.94294 D25 -2.98110 -0.00004 0.00101 -0.00283 -0.00183 -2.98292 D26 1.28946 -0.00007 0.00069 -0.00275 -0.00206 1.28740 D27 -0.83591 -0.00006 0.00063 -0.00227 -0.00164 -0.83754 D28 -0.95233 -0.00004 0.00045 -0.00088 -0.00044 -0.95277 D29 -2.96496 -0.00007 0.00013 -0.00080 -0.00067 -2.96564 D30 1.19286 -0.00006 0.00007 -0.00032 -0.00025 1.19261 D31 1.22294 0.00013 0.00214 -0.00425 -0.00211 1.22084 D32 -0.82601 -0.00003 0.00153 -0.00422 -0.00269 -0.82870 D33 -2.87082 -0.00020 0.00203 -0.00586 -0.00383 -2.87466 D34 1.05396 0.00000 -0.00018 -0.00013 -0.00031 1.05366 D35 -1.04267 -0.00003 -0.00016 -0.00063 -0.00079 -1.04347 D36 -3.13974 -0.00002 -0.00017 -0.00039 -0.00056 -3.14031 D37 -3.10283 -0.00001 -0.00066 0.00058 -0.00008 -3.10291 D38 1.08372 -0.00004 -0.00064 0.00008 -0.00056 1.08315 D39 -1.01335 -0.00003 -0.00065 0.00031 -0.00033 -1.01368 D40 -1.05605 0.00006 -0.00047 0.00119 0.00072 -1.05533 D41 3.13049 0.00002 -0.00045 0.00069 0.00024 3.13073 D42 1.03343 0.00004 -0.00046 0.00093 0.00047 1.03389 D43 -2.09166 -0.00043 -0.03513 -0.00177 -0.03690 -2.12856 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.049175 0.001800 NO RMS Displacement 0.010944 0.001200 NO Predicted change in Energy=-1.865505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.042878 -0.952386 2.393155 2 6 0 -1.417399 -1.129436 1.385253 3 1 0 -1.087941 -2.115090 1.059208 4 1 0 -2.505033 -1.119263 1.415911 5 6 0 -0.922557 -0.040562 0.456756 6 1 0 -1.308135 0.926966 0.774811 7 6 0 0.594773 0.046233 0.338817 8 1 0 0.992983 0.091562 1.358172 9 6 0 1.250129 -1.103308 -0.416717 10 1 0 0.967497 -1.035391 -1.467703 11 1 0 0.833468 -2.038996 -0.042576 12 6 0 2.766284 -1.117500 -0.270743 13 1 0 3.057459 -1.224624 0.775495 14 1 0 3.204459 -0.195651 -0.648900 15 1 0 3.197391 -1.950655 -0.824470 16 8 0 -1.445587 -0.264059 -0.882857 17 8 0 -2.686969 0.105997 -0.985326 18 8 0 0.994996 1.221489 -0.349354 19 8 0 0.724525 2.341439 0.490819 20 1 0 0.136496 2.856433 -0.070315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089716 0.000000 3 H 1.770121 1.089202 0.000000 4 H 1.766564 1.088113 1.768349 0.000000 5 C 2.143722 1.514141 2.166556 2.141916 0.000000 6 H 2.494266 2.147875 3.063245 2.455733 1.089009 7 C 2.810595 2.554616 2.832280 3.482429 1.524380 8 H 2.511124 2.702130 3.047775 3.702100 2.121155 9 C 3.629882 3.219236 2.944253 4.178519 2.571565 10 H 4.353702 3.719668 3.431596 4.514502 2.874983 11 H 3.261009 2.816451 2.216197 3.757483 2.706787 12 C 4.651165 4.499519 4.197500 5.534581 3.911087 13 H 4.416300 4.517214 4.249443 5.600228 4.164628 14 H 5.278884 5.135299 5.002656 6.141237 4.275370 15 H 5.415675 5.182042 4.683946 6.182892 4.718471 16 O 3.371680 2.427755 2.706629 2.671729 1.455360 17 O 3.903504 2.959349 3.416172 2.701907 2.283468 18 O 4.049694 3.788847 4.177970 4.565685 2.433022 19 O 4.194268 4.175503 4.844455 4.823100 2.896199 20 H 4.686866 4.518896 5.243196 4.999270 3.129214 6 7 8 9 10 6 H 0.000000 7 C 2.141691 0.000000 8 H 2.516616 1.095312 0.000000 9 C 3.476560 1.523735 2.155010 0.000000 10 H 3.749428 2.138305 3.042407 1.090443 0.000000 11 H 3.748535 2.133218 2.554763 1.090459 1.748192 12 C 4.676956 2.537971 2.694400 1.523232 2.162196 13 H 4.867007 2.805457 2.516728 2.168532 3.071757 14 H 4.863201 2.800813 3.000243 2.167292 2.525787 15 H 5.580159 3.480578 3.714026 2.162427 2.494772 16 O 2.045799 2.398299 3.330961 2.861557 2.599995 17 O 2.381859 3.539316 4.362824 4.157700 3.858830 18 O 2.579710 1.419501 2.047531 2.339725 2.518922 19 O 2.492608 2.303890 2.426174 3.600855 3.911243 20 H 2.554221 2.876566 3.227795 4.127920 4.217766 11 12 13 14 15 11 H 0.000000 12 C 2.153368 0.000000 13 H 2.505709 1.091271 0.000000 14 H 3.063845 1.088487 1.763320 0.000000 15 H 2.491444 1.089318 1.762552 1.763778 0.000000 16 O 3.008416 4.340842 4.893899 4.656430 4.940168 17 O 4.228859 5.634318 6.153820 5.908730 6.235494 18 O 3.278867 2.935048 3.391535 2.641920 3.890858 19 O 4.414135 4.088155 4.270882 3.726373 5.125146 20 H 4.944873 4.769497 5.089445 4.366048 5.748558 16 17 18 19 20 16 O 0.000000 17 O 1.299411 0.000000 18 O 2.906531 3.899442 0.000000 19 O 3.658550 4.337568 1.425949 0.000000 20 H 3.591751 4.046492 1.867599 0.962221 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 -1.045384 -1.010320 2.376921 2 6 0 -1.419107 -1.171123 1.366004 3 1 0 -1.082755 -2.148104 1.021422 4 1 0 -2.506771 -1.169322 1.397219 5 6 0 -0.932516 -0.061514 0.457918 6 1 0 -1.324861 0.897092 0.794191 7 6 0 0.584097 0.038351 0.341110 8 1 0 0.982457 0.067413 1.360999 9 6 0 1.247307 -1.092097 -0.436070 10 1 0 0.963696 -1.006516 -1.485501 11 1 0 0.837535 -2.037598 -0.079397 12 6 0 2.763595 -1.098155 -0.290906 13 1 0 3.056027 -1.222786 0.753039 14 1 0 3.194977 -0.166262 -0.651861 15 1 0 3.200392 -1.917672 -0.860305 16 8 0 -1.454570 -0.263600 -0.885471 17 8 0 -2.698618 0.099404 -0.980559 18 8 0 0.975568 1.229140 -0.325040 19 8 0 0.697485 2.331174 0.536076 20 1 0 0.105516 2.852370 -0.015102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9292893 1.1377394 0.9198958 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7265700929 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7146783016 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004072 -0.000053 -0.000235 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862556839 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020748 0.000017250 -0.000011682 2 6 0.000015941 -0.000042672 -0.000000529 3 1 -0.000067471 0.000052729 0.000024510 4 1 0.000030290 0.000045067 -0.000021440 5 6 -0.000019885 0.000035925 0.000033968 6 1 0.000019445 -0.000057290 -0.000035545 7 6 -0.000046018 -0.000187455 0.000041447 8 1 0.000036909 0.000060855 -0.000018257 9 6 0.000029533 0.000008869 -0.000057516 10 1 0.000026390 0.000038598 0.000053920 11 1 0.000099032 0.000010994 0.000005257 12 6 -0.000011190 0.000027302 -0.000001182 13 1 -0.000030886 0.000003911 -0.000026115 14 1 -0.000034420 -0.000024079 0.000006286 15 1 -0.000027484 -0.000009398 -0.000002521 16 8 0.000611446 -0.000139931 0.000056142 17 8 -0.000658692 0.000173460 -0.000072929 18 8 0.000104603 -0.000171042 -0.000152941 19 8 -0.000093922 0.000208533 0.000199840 20 1 -0.000004370 -0.000051625 -0.000020718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658692 RMS 0.000136365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684389 RMS 0.000088064 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= -1.74D-05 DEPred=-1.87D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 8.3376D-01 1.4914D-01 Trust test= 9.33D-01 RLast= 4.97D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00285 0.00321 0.00326 0.00449 0.00693 Eigenvalues --- 0.00711 0.01202 0.03486 0.03952 0.04033 Eigenvalues --- 0.04752 0.04791 0.05183 0.05493 0.05539 Eigenvalues --- 0.05589 0.05812 0.07606 0.07733 0.08397 Eigenvalues --- 0.12275 0.15808 0.15991 0.16000 0.16000 Eigenvalues --- 0.16009 0.16081 0.16398 0.17195 0.17363 Eigenvalues --- 0.19530 0.20166 0.21964 0.25393 0.27610 Eigenvalues --- 0.28984 0.29298 0.29819 0.31995 0.33786 Eigenvalues --- 0.33989 0.34091 0.34121 0.34140 0.34223 Eigenvalues --- 0.34313 0.34343 0.34487 0.35007 0.36137 Eigenvalues --- 0.38138 0.44631 0.51786 0.58396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.31501542D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90109 0.07970 0.01921 Iteration 1 RMS(Cart)= 0.00294731 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 -0.00007 0.00015 0.00008 2.05934 R2 2.05829 -0.00008 -0.00009 -0.00001 -0.00010 2.05819 R3 2.05624 -0.00003 -0.00007 0.00007 0.00000 2.05623 R4 2.86131 -0.00006 -0.00009 -0.00005 -0.00014 2.86117 R5 2.05793 -0.00007 -0.00014 0.00008 -0.00005 2.05787 R6 2.88066 0.00004 -0.00002 0.00012 0.00010 2.88076 R7 2.75023 0.00003 0.00003 0.00006 0.00009 2.75032 R8 2.06984 0.00000 -0.00007 0.00012 0.00005 2.06989 R9 2.87944 -0.00001 -0.00002 -0.00002 -0.00004 2.87940 R10 2.68247 -0.00002 -0.00012 0.00031 0.00019 2.68266 R11 2.06064 -0.00006 -0.00008 0.00002 -0.00007 2.06057 R12 2.06067 -0.00005 -0.00008 0.00008 -0.00001 2.06066 R13 2.87849 -0.00011 -0.00008 -0.00020 -0.00028 2.87821 R14 2.06220 -0.00003 -0.00009 0.00009 0.00000 2.06220 R15 2.05694 -0.00004 -0.00008 0.00006 -0.00001 2.05693 R16 2.05851 0.00000 -0.00008 0.00015 0.00008 2.05859 R17 2.45553 0.00068 -0.00013 0.00139 0.00125 2.45678 R18 2.69465 0.00025 0.00014 0.00056 0.00070 2.69535 R19 1.81833 -0.00001 -0.00018 0.00038 0.00020 1.81853 A1 1.89646 0.00001 -0.00001 0.00023 0.00023 1.89669 A2 1.89226 0.00004 -0.00003 0.00016 0.00014 1.89240 A3 1.91560 -0.00004 0.00002 -0.00025 -0.00022 1.91538 A4 1.89572 0.00000 -0.00001 0.00003 0.00003 1.89575 A5 1.94803 0.00007 0.00000 0.00039 0.00039 1.94843 A6 1.91476 -0.00008 0.00001 -0.00057 -0.00055 1.91421 A7 1.92208 -0.00004 0.00008 -0.00064 -0.00056 1.92152 A8 1.99730 0.00008 0.00003 0.00045 0.00048 1.99778 A9 1.91406 -0.00001 -0.00005 0.00035 0.00030 1.91436 A10 1.90121 -0.00004 -0.00009 -0.00021 -0.00031 1.90091 A11 1.85253 0.00000 -0.00018 0.00010 -0.00007 1.85246 A12 1.87051 0.00000 0.00019 -0.00005 0.00014 1.87066 A13 1.86735 -0.00002 0.00012 0.00008 0.00020 1.86755 A14 2.00812 0.00018 0.00012 0.00065 0.00077 2.00889 A15 1.94474 -0.00012 -0.00011 -0.00052 -0.00063 1.94411 A16 1.91380 -0.00003 -0.00011 0.00069 0.00058 1.91438 A17 1.89063 0.00000 -0.00016 -0.00045 -0.00061 1.89003 A18 1.83689 -0.00003 0.00012 -0.00050 -0.00038 1.83651 A19 1.89593 -0.00002 -0.00004 -0.00014 -0.00018 1.89575 A20 1.88902 0.00005 0.00010 0.00029 0.00039 1.88941 A21 1.96884 0.00001 0.00002 -0.00013 -0.00011 1.96873 A22 1.85990 0.00003 -0.00003 0.00049 0.00046 1.86036 A23 1.92936 0.00000 -0.00002 -0.00017 -0.00019 1.92917 A24 1.91712 -0.00005 -0.00003 -0.00029 -0.00032 1.91680 A25 1.93732 -0.00002 -0.00003 -0.00006 -0.00009 1.93723 A26 1.93853 -0.00002 -0.00003 -0.00003 -0.00006 1.93847 A27 1.93086 -0.00003 0.00007 -0.00037 -0.00031 1.93055 A28 1.88473 0.00002 -0.00001 0.00017 0.00017 1.88490 A29 1.88249 0.00003 0.00000 0.00013 0.00014 1.88262 A30 1.88792 0.00003 0.00000 0.00018 0.00018 1.88810 A31 1.95216 0.00006 0.00023 -0.00042 -0.00019 1.95196 A32 1.88719 -0.00013 -0.00022 0.00018 -0.00004 1.88715 A33 1.76468 -0.00009 -0.00011 -0.00022 -0.00033 1.76435 D1 -1.08946 0.00000 0.00002 -0.00224 -0.00222 -1.09167 D2 1.05901 -0.00002 -0.00002 -0.00269 -0.00271 1.05630 D3 -3.12192 0.00003 0.00022 -0.00220 -0.00197 -3.12389 D4 3.09012 -0.00002 0.00001 -0.00262 -0.00261 3.08751 D5 -1.04461 -0.00005 -0.00002 -0.00307 -0.00310 -1.04771 D6 1.05765 0.00000 0.00021 -0.00258 -0.00236 1.05529 D7 0.98800 -0.00002 0.00001 -0.00253 -0.00252 0.98547 D8 3.13646 -0.00004 -0.00003 -0.00299 -0.00301 3.13344 D9 -1.04446 0.00001 0.00021 -0.00249 -0.00228 -1.04674 D10 -0.89738 -0.00002 0.00103 0.00024 0.00127 -0.89611 D11 1.23327 0.00006 0.00105 0.00162 0.00267 1.23594 D12 -2.96095 0.00006 0.00121 0.00103 0.00224 -2.95872 D13 1.26231 -0.00004 0.00108 -0.00044 0.00064 1.26294 D14 -2.89024 0.00004 0.00110 0.00093 0.00204 -2.88820 D15 -0.80127 0.00003 0.00126 0.00034 0.00160 -0.79967 D16 -3.02365 -0.00006 0.00093 -0.00045 0.00047 -3.02317 D17 -0.89300 0.00002 0.00095 0.00092 0.00187 -0.89113 D18 1.19596 0.00002 0.00111 0.00033 0.00144 1.19740 D19 1.35831 -0.00006 0.00019 -0.00221 -0.00203 1.35628 D20 -0.71756 -0.00001 0.00022 -0.00170 -0.00147 -0.71904 D21 -2.74725 0.00003 0.00033 -0.00148 -0.00115 -2.74840 D22 1.19486 -0.00004 0.00009 -0.00388 -0.00379 1.19107 D23 -0.81800 -0.00008 0.00010 -0.00454 -0.00444 -0.82244 D24 -2.94294 -0.00006 0.00005 -0.00429 -0.00424 -2.94718 D25 -2.98292 0.00004 0.00024 -0.00280 -0.00256 -2.98548 D26 1.28740 0.00000 0.00025 -0.00345 -0.00320 1.28419 D27 -0.83754 0.00003 0.00020 -0.00321 -0.00300 -0.84055 D28 -0.95277 0.00002 0.00007 -0.00326 -0.00319 -0.95596 D29 -2.96564 -0.00002 0.00007 -0.00391 -0.00384 -2.96947 D30 1.19261 0.00000 0.00003 -0.00367 -0.00364 1.18897 D31 1.22084 -0.00012 0.00034 -0.00440 -0.00406 1.21678 D32 -0.82870 -0.00003 0.00036 -0.00393 -0.00357 -0.83227 D33 -2.87466 0.00001 0.00051 -0.00426 -0.00375 -2.87841 D34 1.05366 0.00002 0.00002 -0.00028 -0.00026 1.05339 D35 -1.04347 0.00002 0.00007 -0.00044 -0.00037 -1.04384 D36 -3.14031 0.00002 0.00005 -0.00040 -0.00036 -3.14066 D37 -3.10291 -0.00001 -0.00003 -0.00068 -0.00071 -3.10362 D38 1.08315 -0.00001 0.00002 -0.00084 -0.00082 1.08233 D39 -1.01368 -0.00001 -0.00001 -0.00080 -0.00081 -1.01449 D40 -1.05533 -0.00001 -0.00010 -0.00036 -0.00046 -1.05579 D41 3.13073 -0.00001 -0.00005 -0.00052 -0.00057 3.13016 D42 1.03389 -0.00001 -0.00008 -0.00048 -0.00056 1.03334 D43 -2.12856 0.00004 0.00142 -0.00108 0.00035 -2.12821 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.011419 0.001800 NO RMS Displacement 0.002947 0.001200 NO Predicted change in Energy=-1.803106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.044095 -0.951585 2.393240 2 6 0 -1.419752 -1.127981 1.385601 3 1 0 -1.093984 -2.114884 1.059806 4 1 0 -2.507330 -1.113836 1.416619 5 6 0 -0.922071 -0.040924 0.456616 6 1 0 -1.306669 0.927271 0.773726 7 6 0 0.595536 0.044215 0.340347 8 1 0 0.992891 0.089004 1.360089 9 6 0 1.251320 -1.104476 -0.416063 10 1 0 0.966977 -1.036832 -1.466567 11 1 0 0.837182 -2.040941 -0.041076 12 6 0 2.767597 -1.116140 -0.272713 13 1 0 3.060653 -1.222255 0.773103 14 1 0 3.203571 -0.193811 -0.652215 15 1 0 3.198795 -1.949064 -0.826796 16 8 0 -1.444046 -0.264356 -0.883472 17 8 0 -2.685968 0.105992 -0.986732 18 8 0 0.997023 1.220056 -0.346292 19 8 0 0.721526 2.339939 0.492961 20 1 0 0.134803 2.853807 -0.070747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089757 0.000000 3 H 1.770254 1.089149 0.000000 4 H 1.766684 1.088112 1.768321 0.000000 5 C 2.143526 1.514066 2.166726 2.141447 0.000000 6 H 2.494368 2.147381 3.062971 2.453777 1.088980 7 C 2.809693 2.554993 2.834397 3.482416 1.524433 8 H 2.509887 2.702323 3.049973 3.701562 2.121372 9 C 3.631045 3.221983 2.949502 4.181658 2.572225 10 H 4.353135 3.720168 3.433994 4.515473 2.873842 11 H 3.263709 2.821818 2.224143 3.764328 2.709748 12 C 4.654393 4.503781 4.205342 5.538836 3.911733 13 H 4.421205 4.523060 4.259107 5.606095 4.166268 14 H 5.281257 5.138141 5.009043 6.143363 4.274786 15 H 5.419014 5.186508 4.691984 6.187923 4.719077 16 O 3.371807 2.427989 2.706164 2.672565 1.455409 17 O 3.903643 2.958709 3.413946 2.701109 2.283894 18 O 4.048113 3.788606 4.179862 4.564581 2.432622 19 O 4.190776 4.172332 4.843845 4.817387 2.893309 20 H 4.684232 4.515776 5.241751 4.993527 3.126429 6 7 8 9 10 6 H 0.000000 7 C 2.141493 0.000000 8 H 2.516841 1.095340 0.000000 9 C 3.476622 1.523713 2.155434 0.000000 10 H 3.747810 2.138123 3.042723 1.090407 0.000000 11 H 3.751038 2.133483 2.554246 1.090455 1.748458 12 C 4.676559 2.537738 2.695923 1.523082 2.161899 13 H 4.867644 2.804999 2.517855 2.168333 3.071479 14 H 4.861316 2.800657 3.002742 2.167109 2.525116 15 H 5.579802 3.480279 3.715132 2.162103 2.494491 16 O 2.045764 2.398509 3.331229 2.861691 2.598028 17 O 2.382473 3.540230 4.363698 4.158502 3.857499 18 O 2.578209 1.419601 2.047201 2.339441 2.519814 19 O 2.487576 2.304238 2.427397 3.601527 3.911851 20 H 2.550003 2.876644 3.229202 4.127209 4.216385 11 12 13 14 15 11 H 0.000000 12 C 2.153000 0.000000 13 H 2.505385 1.091272 0.000000 14 H 3.063523 1.088479 1.763421 0.000000 15 H 2.490585 1.089359 1.762672 1.763921 0.000000 16 O 3.011625 4.340103 4.894294 4.653902 4.939375 17 O 4.232750 5.634252 6.155072 5.906645 6.235325 18 O 3.279147 2.932261 3.387697 2.638458 3.888703 19 O 4.414825 4.088660 4.270739 3.727178 5.125833 20 H 4.944974 4.767900 5.087923 4.363876 5.746932 16 17 18 19 20 16 O 0.000000 17 O 1.300074 0.000000 18 O 2.907036 3.900734 0.000000 19 O 3.656039 4.334862 1.426317 0.000000 20 H 3.588346 4.043051 1.867750 0.962326 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 -1.046870 -1.006162 2.377960 2 6 0 -1.421368 -1.168103 1.367466 3 1 0 -1.088006 -2.146686 1.024700 4 1 0 -2.509015 -1.162955 1.398818 5 6 0 -0.932360 -0.061375 0.457291 6 1 0 -1.324406 0.898197 0.791056 7 6 0 0.584513 0.037557 0.342372 8 1 0 0.981733 0.067873 1.362699 9 6 0 1.249043 -1.092806 -0.433760 10 1 0 0.963949 -1.009302 -1.482919 11 1 0 0.842283 -2.038781 -0.074915 12 6 0 2.765395 -1.095140 -0.290765 13 1 0 3.059499 -1.216960 0.753044 14 1 0 3.194100 -0.163050 -0.654369 15 1 0 3.202936 -1.915022 -0.859144 16 8 0 -1.452879 -0.265758 -0.886399 17 8 0 -2.697667 0.096641 -0.983159 18 8 0 0.976691 1.228132 -0.323956 19 8 0 0.692680 2.331223 0.534476 20 1 0 0.101853 2.850140 -0.020249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9301941 1.1372662 0.9201345 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7182336982 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7063421287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 0.000320 -0.000331 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862558445 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002568 -0.000003504 -0.000032519 2 6 0.000005068 -0.000026964 0.000001184 3 1 0.000001509 0.000021890 -0.000007254 4 1 0.000028199 0.000001629 0.000002657 5 6 -0.000030063 0.000001803 -0.000000648 6 1 0.000041101 -0.000050951 -0.000036235 7 6 -0.000089664 -0.000000171 0.000038935 8 1 0.000013235 -0.000021619 -0.000012979 9 6 -0.000042728 0.000033845 -0.000021630 10 1 0.000004915 0.000004586 0.000039565 11 1 0.000001265 0.000023914 0.000024350 12 6 0.000059299 -0.000002850 -0.000004087 13 1 -0.000008893 0.000008351 -0.000033361 14 1 -0.000011540 -0.000045490 0.000017270 15 1 -0.000012750 0.000016571 0.000021247 16 8 0.000062130 0.000008292 0.000053655 17 8 -0.000059297 0.000009889 -0.000012647 18 8 0.000035199 0.000022262 -0.000085166 19 8 -0.000058976 0.000093224 0.000002211 20 1 0.000064558 -0.000094709 0.000045451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094709 RMS 0.000036832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116160 RMS 0.000028434 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= -1.61D-06 DEPred=-1.80D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.3376D-01 4.8545D-02 Trust test= 8.90D-01 RLast= 1.62D-02 DXMaxT set to 4.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00325 0.00342 0.00447 0.00683 Eigenvalues --- 0.00716 0.01222 0.03502 0.03961 0.04209 Eigenvalues --- 0.04758 0.04779 0.05280 0.05493 0.05540 Eigenvalues --- 0.05607 0.05833 0.07734 0.07761 0.08454 Eigenvalues --- 0.12298 0.15847 0.15954 0.16000 0.16002 Eigenvalues --- 0.16016 0.16087 0.16358 0.17177 0.17397 Eigenvalues --- 0.19669 0.21169 0.22103 0.25399 0.27371 Eigenvalues --- 0.28943 0.29586 0.29850 0.31914 0.33746 Eigenvalues --- 0.33991 0.34092 0.34122 0.34137 0.34223 Eigenvalues --- 0.34339 0.34358 0.34500 0.35288 0.36285 Eigenvalues --- 0.38339 0.44068 0.53871 0.54748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.64016934D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92377 0.08509 0.00191 -0.01077 Iteration 1 RMS(Cart)= 0.00209767 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 -0.00003 0.00001 -0.00006 -0.00005 2.05929 R2 2.05819 -0.00002 0.00003 -0.00008 -0.00005 2.05814 R3 2.05623 -0.00003 0.00002 -0.00008 -0.00006 2.05617 R4 2.86117 -0.00003 0.00005 -0.00013 -0.00008 2.86109 R5 2.05787 -0.00007 0.00004 -0.00021 -0.00017 2.05770 R6 2.88076 -0.00005 0.00001 -0.00009 -0.00007 2.88069 R7 2.75032 -0.00004 -0.00002 -0.00008 -0.00009 2.75023 R8 2.06989 -0.00001 0.00002 -0.00001 0.00000 2.06990 R9 2.87940 -0.00005 0.00002 -0.00017 -0.00014 2.87926 R10 2.68266 0.00005 -0.00001 0.00020 0.00019 2.68284 R11 2.06057 -0.00004 0.00003 -0.00013 -0.00010 2.06047 R12 2.06066 -0.00001 0.00002 -0.00003 -0.00002 2.06064 R13 2.87821 0.00003 0.00005 0.00000 0.00006 2.87827 R14 2.06220 -0.00004 0.00002 -0.00010 -0.00008 2.06213 R15 2.05693 -0.00005 0.00002 -0.00014 -0.00012 2.05681 R16 2.05859 -0.00003 0.00001 -0.00006 -0.00004 2.05855 R17 2.45678 0.00006 -0.00009 0.00044 0.00035 2.45713 R18 2.69535 0.00002 -0.00013 0.00028 0.00016 2.69551 R19 1.81853 -0.00012 0.00002 -0.00015 -0.00013 1.81841 A1 1.89669 0.00001 -0.00002 0.00008 0.00006 1.89675 A2 1.89240 0.00000 -0.00001 0.00008 0.00007 1.89247 A3 1.91538 -0.00001 0.00002 -0.00011 -0.00009 1.91529 A4 1.89575 0.00001 -0.00001 0.00007 0.00006 1.89581 A5 1.94843 -0.00002 -0.00002 -0.00004 -0.00006 1.94837 A6 1.91421 0.00001 0.00005 -0.00008 -0.00004 1.91417 A7 1.92152 0.00004 0.00002 0.00017 0.00019 1.92171 A8 1.99778 -0.00005 -0.00003 -0.00013 -0.00016 1.99762 A9 1.91436 0.00000 0.00000 0.00004 0.00004 1.91440 A10 1.90091 0.00000 0.00002 -0.00011 -0.00009 1.90082 A11 1.85246 -0.00001 0.00004 -0.00009 -0.00005 1.85241 A12 1.87066 0.00003 -0.00004 0.00012 0.00008 1.87073 A13 1.86755 0.00002 -0.00005 0.00013 0.00008 1.86764 A14 2.00889 -0.00006 -0.00006 -0.00014 -0.00019 2.00870 A15 1.94411 0.00004 0.00006 0.00017 0.00023 1.94434 A16 1.91438 -0.00001 -0.00002 -0.00021 -0.00023 1.91415 A17 1.89003 -0.00001 0.00008 -0.00004 0.00003 1.89006 A18 1.83651 0.00002 0.00000 0.00008 0.00008 1.83659 A19 1.89575 -0.00002 0.00002 0.00002 0.00005 1.89579 A20 1.88941 -0.00004 -0.00005 -0.00028 -0.00034 1.88908 A21 1.96873 0.00006 0.00002 0.00022 0.00023 1.96896 A22 1.86036 0.00002 -0.00004 0.00021 0.00018 1.86054 A23 1.92917 -0.00001 0.00002 0.00010 0.00012 1.92929 A24 1.91680 -0.00002 0.00003 -0.00028 -0.00025 1.91656 A25 1.93723 0.00000 0.00001 -0.00005 -0.00004 1.93719 A26 1.93847 0.00001 0.00001 0.00008 0.00009 1.93856 A27 1.93055 0.00000 0.00002 -0.00010 -0.00008 1.93047 A28 1.88490 -0.00001 -0.00002 0.00002 0.00000 1.88490 A29 1.88262 0.00000 -0.00002 0.00000 -0.00001 1.88261 A30 1.88810 0.00000 -0.00002 0.00006 0.00004 1.88815 A31 1.95196 0.00002 0.00001 0.00008 0.00009 1.95206 A32 1.88715 -0.00005 0.00001 0.00000 0.00001 1.88716 A33 1.76435 -0.00007 0.00003 -0.00033 -0.00030 1.76406 D1 -1.09167 0.00000 0.00016 -0.00113 -0.00097 -1.09264 D2 1.05630 -0.00001 0.00018 -0.00123 -0.00105 1.05524 D3 -3.12389 -0.00001 0.00010 -0.00114 -0.00104 -3.12493 D4 3.08751 0.00000 0.00019 -0.00113 -0.00095 3.08656 D5 -1.04771 0.00000 0.00021 -0.00124 -0.00103 -1.04874 D6 1.05529 0.00000 0.00013 -0.00114 -0.00101 1.05428 D7 0.98547 0.00000 0.00018 -0.00114 -0.00096 0.98452 D8 3.13344 -0.00001 0.00020 -0.00124 -0.00104 3.13240 D9 -1.04674 0.00000 0.00012 -0.00115 -0.00103 -1.04777 D10 -0.89611 0.00000 -0.00019 -0.00231 -0.00250 -0.89861 D11 1.23594 -0.00003 -0.00029 -0.00257 -0.00286 1.23307 D12 -2.95872 -0.00002 -0.00029 -0.00243 -0.00272 -2.96144 D13 1.26294 0.00002 -0.00017 -0.00227 -0.00244 1.26051 D14 -2.88820 -0.00002 -0.00027 -0.00253 -0.00280 -2.89100 D15 -0.79967 -0.00001 -0.00027 -0.00239 -0.00265 -0.80232 D16 -3.02317 0.00001 -0.00014 -0.00237 -0.00250 -3.02568 D17 -0.89113 -0.00002 -0.00024 -0.00263 -0.00287 -0.89400 D18 1.19740 -0.00001 -0.00023 -0.00249 -0.00272 1.19468 D19 1.35628 0.00002 0.00005 -0.00085 -0.00080 1.35548 D20 -0.71904 -0.00002 0.00000 -0.00102 -0.00101 -0.72005 D21 -2.74840 -0.00002 -0.00002 -0.00090 -0.00092 -2.74932 D22 1.19107 0.00000 0.00026 -0.00074 -0.00048 1.19059 D23 -0.82244 0.00001 0.00032 -0.00086 -0.00054 -0.82298 D24 -2.94718 0.00002 0.00031 -0.00045 -0.00014 -2.94732 D25 -2.98548 -0.00001 0.00014 -0.00083 -0.00068 -2.98616 D26 1.28419 0.00000 0.00020 -0.00094 -0.00074 1.28345 D27 -0.84055 0.00000 0.00019 -0.00053 -0.00034 -0.84089 D28 -0.95596 -0.00002 0.00022 -0.00094 -0.00071 -0.95667 D29 -2.96947 -0.00001 0.00028 -0.00105 -0.00077 -2.97024 D30 1.18897 0.00000 0.00027 -0.00064 -0.00037 1.18860 D31 1.21678 0.00003 0.00021 -0.00070 -0.00048 1.21629 D32 -0.83227 -0.00001 0.00019 -0.00093 -0.00073 -0.83300 D33 -2.87841 -0.00001 0.00018 -0.00070 -0.00052 -2.87893 D34 1.05339 -0.00001 0.00002 -0.00132 -0.00130 1.05210 D35 -1.04384 -0.00002 0.00003 -0.00136 -0.00133 -1.04517 D36 -3.14066 -0.00002 0.00003 -0.00142 -0.00139 3.14113 D37 -3.10362 0.00000 0.00008 -0.00107 -0.00099 -3.10461 D38 1.08233 0.00000 0.00008 -0.00110 -0.00102 1.08131 D39 -1.01449 0.00000 0.00008 -0.00117 -0.00108 -1.01557 D40 -1.05579 0.00001 0.00006 -0.00091 -0.00085 -1.05665 D41 3.13016 0.00001 0.00006 -0.00095 -0.00089 3.12927 D42 1.03334 0.00000 0.00006 -0.00101 -0.00095 1.03239 D43 -2.12821 0.00002 0.00089 0.00231 0.00320 -2.12500 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007888 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-3.088103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.042249 -0.955250 2.391640 2 6 0 -1.419184 -1.129173 1.384079 3 1 0 -1.094375 -2.115483 1.055632 4 1 0 -2.506686 -1.114380 1.416315 5 6 0 -0.921857 -0.040339 0.457051 6 1 0 -1.306142 0.927258 0.776049 7 6 0 0.595690 0.044842 0.340555 8 1 0 0.993248 0.090227 1.360193 9 6 0 1.251216 -1.104538 -0.414878 10 1 0 0.966312 -1.038184 -1.465257 11 1 0 0.837285 -2.040454 -0.038325 12 6 0 2.767584 -1.116345 -0.272183 13 1 0 3.061026 -1.220178 0.773712 14 1 0 3.203738 -0.195111 -0.653955 15 1 0 3.198182 -1.950716 -0.824507 16 8 0 -1.444294 -0.261103 -0.883245 17 8 0 -2.686706 0.108604 -0.985206 18 8 0 0.997339 1.220186 -0.347044 19 8 0 0.721355 2.340874 0.491115 20 1 0 0.132477 2.852462 -0.072306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089729 0.000000 3 H 1.770247 1.089122 0.000000 4 H 1.766680 1.088080 1.768311 0.000000 5 C 2.143406 1.514025 2.166629 2.141362 0.000000 6 H 2.494717 2.147414 3.062889 2.453473 1.088889 7 C 2.808910 2.554793 2.834547 3.482210 1.524394 8 H 2.510010 2.703209 3.052226 3.701860 2.121401 9 C 3.627507 3.219920 2.947236 4.180333 2.571969 10 H 4.349351 3.717201 3.429561 4.513422 2.873351 11 H 3.258074 2.818744 2.221189 3.762410 2.709324 12 C 4.651529 4.502487 4.204294 5.537955 3.911719 13 H 4.418681 4.522512 4.260095 5.605671 4.166012 14 H 5.280328 5.137846 5.008422 6.143290 4.275374 15 H 5.414407 5.183903 4.689148 6.185972 4.718755 16 O 3.371698 2.427948 2.705626 2.672963 1.455359 17 O 3.903731 2.958414 3.412785 2.700999 2.284071 18 O 4.048806 3.788913 4.179648 4.564847 2.432860 19 O 4.193653 4.173790 4.845067 4.818197 2.893352 20 H 4.685049 4.514657 5.240028 4.991694 3.124122 6 7 8 9 10 6 H 0.000000 7 C 2.141327 0.000000 8 H 2.515759 1.095342 0.000000 9 C 3.476576 1.523636 2.155200 0.000000 10 H 3.748395 2.138051 3.042566 1.090353 0.000000 11 H 3.750307 2.133161 2.553425 1.090445 1.748522 12 C 4.676574 2.537897 2.696059 1.523113 2.161970 13 H 4.866585 2.804600 2.517305 2.168302 3.071471 14 H 4.862473 2.801525 3.004076 2.167154 2.524888 15 H 5.579735 3.480313 3.714848 2.162056 2.494898 16 O 2.045616 2.398504 3.331375 2.862957 2.598771 17 O 2.382891 3.540598 4.363863 4.159834 3.858771 18 O 2.579374 1.419700 2.047311 2.339529 2.520237 19 O 2.488020 2.304393 2.427887 3.601728 3.912215 20 H 2.548675 2.875370 3.228455 4.126352 4.215770 11 12 13 14 15 11 H 0.000000 12 C 2.152840 0.000000 13 H 2.505451 1.091232 0.000000 14 H 3.063395 1.088417 1.763338 0.000000 15 H 2.489973 1.089335 1.762612 1.763878 0.000000 16 O 3.014230 4.341053 4.895226 4.654152 4.940730 17 O 4.234802 5.635439 6.155963 5.907563 6.236868 18 O 3.279131 2.932362 3.386779 2.639215 3.889254 19 O 4.414724 4.089259 4.270248 3.728892 5.126722 20 H 4.943535 4.768140 5.087096 4.365623 5.747597 16 17 18 19 20 16 O 0.000000 17 O 1.300257 0.000000 18 O 2.905735 3.900648 0.000000 19 O 3.653654 4.333294 1.426401 0.000000 20 H 3.583031 4.038557 1.867563 0.962259 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 -1.043944 -1.015162 2.374742 2 6 0 -1.419638 -1.173374 1.364132 3 1 0 -1.086367 -2.150474 1.017154 4 1 0 -2.507218 -1.168639 1.396768 5 6 0 -0.932046 -0.063019 0.457689 6 1 0 -1.324630 0.895033 0.794874 7 6 0 0.584672 0.037519 0.342638 8 1 0 0.982107 0.067173 1.362903 9 6 0 1.249943 -1.091712 -0.434356 10 1 0 0.964179 -1.008093 -1.483268 11 1 0 0.844261 -2.038105 -0.075424 12 6 0 2.766396 -1.093025 -0.292085 13 1 0 3.061023 -1.213956 0.751637 14 1 0 3.194427 -0.161020 -0.656514 15 1 0 3.204069 -1.913089 -0.860055 16 8 0 -1.452921 -0.263068 -0.886461 17 8 0 -2.698526 0.097682 -0.981305 18 8 0 0.975906 1.229032 -0.322781 19 8 0 0.690435 2.331319 0.536341 20 1 0 0.096978 2.848277 -0.017290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9305533 1.1375651 0.9199121 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7247847992 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7128906583 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000807 -0.000087 -0.000343 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862558803 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002970 -0.000010627 -0.000007838 2 6 -0.000009338 -0.000001789 0.000010403 3 1 -0.000011688 0.000015887 -0.000000980 4 1 0.000010424 -0.000004838 0.000008999 5 6 -0.000022630 0.000001966 -0.000017638 6 1 0.000005240 -0.000001418 -0.000001785 7 6 -0.000010483 0.000016374 -0.000012517 8 1 -0.000011408 -0.000005052 -0.000005742 9 6 -0.000012669 0.000001538 0.000004650 10 1 0.000003145 -0.000004881 0.000000697 11 1 0.000010920 0.000013496 -0.000002453 12 6 0.000014494 -0.000004330 -0.000017613 13 1 -0.000002838 0.000004932 -0.000007986 14 1 0.000002552 -0.000010217 0.000005611 15 1 -0.000004174 0.000008715 0.000009435 16 8 -0.000070953 0.000021932 -0.000004462 17 8 0.000116168 -0.000028219 0.000026560 18 8 -0.000006194 0.000000070 0.000022714 19 8 -0.000022821 0.000003257 -0.000037481 20 1 0.000025223 -0.000016794 0.000027425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116168 RMS 0.000021889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121141 RMS 0.000016151 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= -3.59D-07 DEPred=-3.09D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.01D-02 DXMaxT set to 4.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00320 0.00363 0.00464 0.00694 Eigenvalues --- 0.00716 0.01235 0.03472 0.03962 0.04203 Eigenvalues --- 0.04766 0.04792 0.05282 0.05496 0.05533 Eigenvalues --- 0.05610 0.05835 0.07664 0.07797 0.08483 Eigenvalues --- 0.12307 0.15916 0.15952 0.16000 0.16001 Eigenvalues --- 0.16051 0.16163 0.16901 0.17144 0.17371 Eigenvalues --- 0.19803 0.21323 0.22534 0.25113 0.28210 Eigenvalues --- 0.29198 0.29552 0.29815 0.31941 0.33791 Eigenvalues --- 0.33988 0.34109 0.34124 0.34152 0.34208 Eigenvalues --- 0.34316 0.34393 0.34479 0.34843 0.35367 Eigenvalues --- 0.38403 0.45114 0.52602 0.62874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.86210231D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96204 0.04818 -0.01307 0.00298 -0.00012 Iteration 1 RMS(Cart)= 0.00082875 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00001 0.00000 -0.00004 -0.00003 2.05925 R2 2.05814 -0.00002 0.00000 -0.00006 -0.00006 2.05808 R3 2.05617 -0.00001 0.00000 -0.00004 -0.00004 2.05614 R4 2.86109 0.00001 0.00000 0.00003 0.00003 2.86112 R5 2.05770 0.00000 0.00000 -0.00004 -0.00003 2.05767 R6 2.88069 -0.00001 0.00000 -0.00005 -0.00005 2.88064 R7 2.75023 -0.00004 0.00000 -0.00014 -0.00013 2.75010 R8 2.06990 -0.00001 0.00000 -0.00002 -0.00002 2.06988 R9 2.87926 0.00000 0.00001 -0.00003 -0.00002 2.87923 R10 2.68284 -0.00002 -0.00001 0.00001 0.00000 2.68285 R11 2.06047 0.00000 0.00000 -0.00002 -0.00002 2.06045 R12 2.06064 -0.00002 0.00000 -0.00005 -0.00005 2.06059 R13 2.87827 0.00001 -0.00001 0.00005 0.00004 2.87831 R14 2.06213 -0.00001 0.00000 -0.00004 -0.00004 2.06209 R15 2.05681 -0.00001 0.00000 -0.00005 -0.00005 2.05676 R16 2.05855 -0.00001 0.00000 -0.00004 -0.00004 2.05850 R17 2.45713 -0.00012 0.00000 -0.00010 -0.00010 2.45703 R18 2.69551 -0.00002 0.00000 -0.00006 -0.00006 2.69545 R19 1.81841 -0.00004 0.00000 -0.00009 -0.00009 1.81832 A1 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A2 1.89247 -0.00001 0.00000 -0.00001 -0.00001 1.89245 A3 1.91529 0.00001 0.00000 0.00004 0.00004 1.91534 A4 1.89581 -0.00001 0.00000 -0.00003 -0.00004 1.89577 A5 1.94837 -0.00001 0.00001 -0.00006 -0.00005 1.94832 A6 1.91417 0.00001 0.00000 0.00006 0.00006 1.91423 A7 1.92171 -0.00001 -0.00001 0.00003 0.00002 1.92173 A8 1.99762 0.00002 0.00001 0.00006 0.00007 1.99769 A9 1.91440 0.00000 0.00000 0.00005 0.00005 1.91445 A10 1.90082 -0.00001 0.00000 -0.00010 -0.00010 1.90072 A11 1.85241 0.00001 0.00000 0.00007 0.00007 1.85247 A12 1.87073 -0.00002 0.00000 -0.00012 -0.00011 1.87062 A13 1.86764 -0.00001 0.00000 -0.00005 -0.00005 1.86759 A14 2.00870 0.00001 0.00002 0.00001 0.00003 2.00873 A15 1.94434 0.00000 -0.00002 0.00007 0.00005 1.94438 A16 1.91415 0.00000 0.00001 -0.00004 -0.00003 1.91411 A17 1.89006 0.00000 -0.00001 0.00001 0.00000 1.89006 A18 1.83659 0.00000 0.00000 0.00001 0.00000 1.83659 A19 1.89579 0.00000 0.00000 0.00008 0.00008 1.89587 A20 1.88908 -0.00001 0.00002 -0.00013 -0.00011 1.88897 A21 1.96896 0.00001 -0.00001 0.00012 0.00011 1.96907 A22 1.86054 0.00000 0.00000 0.00004 0.00004 1.86058 A23 1.92929 -0.00001 -0.00001 -0.00001 -0.00002 1.92927 A24 1.91656 0.00000 0.00001 -0.00011 -0.00010 1.91645 A25 1.93719 0.00000 0.00000 -0.00004 -0.00004 1.93715 A26 1.93856 0.00001 0.00000 0.00009 0.00009 1.93865 A27 1.93047 0.00000 0.00000 -0.00001 -0.00001 1.93046 A28 1.88490 0.00000 0.00000 -0.00004 -0.00003 1.88487 A29 1.88261 0.00000 0.00000 -0.00002 -0.00001 1.88260 A30 1.88815 0.00000 0.00000 0.00001 0.00001 1.88816 A31 1.95206 -0.00004 0.00000 -0.00015 -0.00015 1.95191 A32 1.88716 0.00000 -0.00001 0.00005 0.00004 1.88720 A33 1.76406 0.00001 0.00000 0.00003 0.00004 1.76409 D1 -1.09264 0.00000 0.00001 -0.00106 -0.00104 -1.09368 D2 1.05524 0.00000 0.00001 -0.00112 -0.00111 1.05413 D3 -3.12493 -0.00001 0.00002 -0.00119 -0.00117 -3.12609 D4 3.08656 0.00000 0.00001 -0.00105 -0.00104 3.08552 D5 -1.04874 0.00000 0.00000 -0.00111 -0.00111 -1.04985 D6 1.05428 -0.00001 0.00002 -0.00118 -0.00116 1.05311 D7 0.98452 0.00000 0.00001 -0.00101 -0.00100 0.98352 D8 3.13240 0.00000 0.00001 -0.00107 -0.00107 3.13134 D9 -1.04777 -0.00001 0.00002 -0.00114 -0.00112 -1.04889 D10 -0.89861 0.00000 0.00014 -0.00029 -0.00015 -0.89876 D11 1.23307 0.00000 0.00017 -0.00038 -0.00021 1.23286 D12 -2.96144 0.00000 0.00016 -0.00031 -0.00015 -2.96159 D13 1.26051 0.00000 0.00013 -0.00029 -0.00016 1.26035 D14 -2.89100 0.00000 0.00016 -0.00037 -0.00021 -2.89121 D15 -0.80232 0.00000 0.00015 -0.00031 -0.00016 -0.80248 D16 -3.02568 0.00000 0.00013 -0.00031 -0.00019 -3.02586 D17 -0.89400 0.00000 0.00015 -0.00040 -0.00024 -0.89424 D18 1.19468 0.00000 0.00015 -0.00033 -0.00019 1.19450 D19 1.35548 0.00000 0.00001 -0.00017 -0.00016 1.35532 D20 -0.72005 0.00000 0.00002 -0.00027 -0.00025 -0.72030 D21 -2.74932 0.00001 0.00003 -0.00014 -0.00011 -2.74944 D22 1.19059 0.00000 -0.00002 -0.00107 -0.00109 1.18950 D23 -0.82298 0.00000 -0.00002 -0.00110 -0.00112 -0.82410 D24 -2.94732 0.00000 -0.00004 -0.00095 -0.00098 -2.94831 D25 -2.98616 0.00000 0.00000 -0.00116 -0.00115 -2.98732 D26 1.28345 0.00000 0.00000 -0.00119 -0.00119 1.28227 D27 -0.84089 0.00000 -0.00001 -0.00104 -0.00105 -0.84194 D28 -0.95667 0.00000 0.00000 -0.00116 -0.00117 -0.95784 D29 -2.97024 0.00000 -0.00001 -0.00119 -0.00120 -2.97144 D30 1.18860 0.00000 -0.00002 -0.00104 -0.00106 1.18754 D31 1.21629 0.00000 -0.00002 -0.00016 -0.00018 1.21612 D32 -0.83300 0.00000 0.00000 -0.00014 -0.00014 -0.83315 D33 -2.87893 0.00001 -0.00001 -0.00010 -0.00011 -2.87904 D34 1.05210 0.00000 0.00005 -0.00082 -0.00077 1.05132 D35 -1.04517 0.00000 0.00005 -0.00081 -0.00076 -1.04593 D36 3.14113 -0.00001 0.00005 -0.00088 -0.00083 3.14031 D37 -3.10461 0.00000 0.00003 -0.00064 -0.00061 -3.10522 D38 1.08131 0.00000 0.00003 -0.00063 -0.00060 1.08071 D39 -1.01557 0.00000 0.00003 -0.00070 -0.00066 -1.01624 D40 -1.05665 0.00000 0.00003 -0.00066 -0.00064 -1.05728 D41 3.12927 0.00000 0.00003 -0.00065 -0.00062 3.12865 D42 1.03239 0.00000 0.00003 -0.00072 -0.00069 1.03170 D43 -2.12500 0.00000 0.00000 0.00014 0.00015 -2.12486 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003330 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-6.154023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.041980 -0.956233 2.391237 2 6 0 -1.419603 -1.129275 1.383801 3 1 0 -1.095776 -2.115628 1.054617 4 1 0 -2.507055 -1.113679 1.416668 5 6 0 -0.921899 -0.040354 0.457055 6 1 0 -1.306045 0.927249 0.776140 7 6 0 0.595652 0.044705 0.340855 8 1 0 0.992962 0.090044 1.360580 9 6 0 1.251275 -1.104733 -0.414384 10 1 0 0.965749 -1.039123 -1.464629 11 1 0 0.837995 -2.040578 -0.037013 12 6 0 2.767753 -1.115947 -0.272580 13 1 0 3.061801 -1.218416 0.773259 14 1 0 3.203501 -0.195112 -0.655700 15 1 0 3.198226 -1.950895 -0.824088 16 8 0 -1.443934 -0.260793 -0.883375 17 8 0 -2.686275 0.108945 -0.985404 18 8 0 0.997594 1.220008 -0.346647 19 8 0 0.721375 2.340753 0.491307 20 1 0 0.132644 2.852261 -0.072261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089711 0.000000 3 H 1.770210 1.089091 0.000000 4 H 1.766640 1.088060 1.768246 0.000000 5 C 2.143435 1.514040 2.166581 2.141402 0.000000 6 H 2.495150 2.147426 3.062819 2.453179 1.088871 7 C 2.808519 2.554843 2.835035 3.482243 1.524369 8 H 2.509570 2.703285 3.053102 3.701651 2.121334 9 C 3.626648 3.219885 2.947629 4.180655 2.571963 10 H 4.348051 3.716395 3.428608 4.513070 2.872912 11 H 3.256764 2.818854 2.221882 3.763202 2.709654 12 C 4.651397 4.503080 4.205671 5.538697 3.911880 13 H 4.419006 4.523681 4.262581 5.606880 4.166255 14 H 5.280837 5.138611 5.009725 6.144015 4.275640 15 H 5.413595 5.184031 4.689896 6.186449 4.718784 16 O 3.371688 2.427950 2.705076 2.673544 1.455289 17 O 3.903846 2.958172 3.411759 2.701273 2.283856 18 O 4.048690 3.788987 4.179976 4.564859 2.432880 19 O 4.193956 4.173898 4.845480 4.817899 2.893301 20 H 4.685423 4.514667 5.240113 4.991352 3.124013 6 7 8 9 10 6 H 0.000000 7 C 2.141217 0.000000 8 H 2.515535 1.095331 0.000000 9 C 3.476518 1.523625 2.155160 0.000000 10 H 3.748161 2.138090 3.042625 1.090341 0.000000 11 H 3.750483 2.133054 2.552809 1.090420 1.748520 12 C 4.676569 2.537999 2.696574 1.523135 2.161967 13 H 4.866412 2.804342 2.517361 2.168277 3.071437 14 H 4.862701 2.802054 3.005525 2.167218 2.524729 15 H 5.579686 3.480359 3.715022 2.162052 2.495110 16 O 2.045592 2.398329 3.331199 2.862924 2.598120 17 O 2.382791 3.540358 4.363575 4.159732 3.858108 18 O 2.579362 1.419702 2.047306 2.339521 2.520827 19 O 2.487881 2.304404 2.427979 3.601727 3.912667 20 H 2.548584 2.875311 3.228470 4.126279 4.216114 11 12 13 14 15 11 H 0.000000 12 C 2.152766 0.000000 13 H 2.505555 1.091212 0.000000 14 H 3.063354 1.088391 1.763279 0.000000 15 H 2.489623 1.089314 1.762570 1.763847 0.000000 16 O 3.015155 4.340814 4.895215 4.653472 4.940608 17 O 4.235608 5.635148 6.155904 5.906828 6.236691 18 O 3.279141 2.931831 3.385417 2.638959 3.889133 19 O 4.414610 4.089005 4.269048 3.729233 5.126723 20 H 4.943545 4.767662 5.085791 4.365437 5.747464 16 17 18 19 20 16 O 0.000000 17 O 1.300203 0.000000 18 O 2.905496 3.900431 0.000000 19 O 3.653266 4.332865 1.426371 0.000000 20 H 3.582542 4.038059 1.867532 0.962213 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 -1.043814 -1.016036 2.374314 2 6 0 -1.420184 -1.173420 1.363846 3 1 0 -1.087900 -2.150578 1.016184 4 1 0 -2.507721 -1.167877 1.397104 5 6 0 -0.932181 -0.063030 0.457642 6 1 0 -1.324620 0.895048 0.794860 7 6 0 0.584545 0.037355 0.342912 8 1 0 0.981712 0.067003 1.363270 9 6 0 1.249915 -1.091983 -0.433821 10 1 0 0.963559 -1.009163 -1.482622 11 1 0 0.844864 -2.038292 -0.074032 12 6 0 2.766470 -1.092699 -0.292398 13 1 0 3.061667 -1.212213 0.751307 14 1 0 3.194117 -0.161094 -0.658218 15 1 0 3.204025 -1.913389 -0.859513 16 8 0 -1.452632 -0.262807 -0.886637 17 8 0 -2.698159 0.097989 -0.981592 18 8 0 0.976102 1.228790 -0.322459 19 8 0 0.690392 2.331181 0.536399 20 1 0 0.097102 2.848044 -0.017418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9307374 1.1375974 0.9199650 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7361641667 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7242697423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000046 0.000023 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862558876 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001354 -0.000005244 0.000002433 2 6 -0.000003230 0.000010059 -0.000000121 3 1 0.000000870 -0.000002677 -0.000006826 4 1 -0.000002057 -0.000002800 0.000003106 5 6 0.000015543 -0.000005650 -0.000010276 6 1 -0.000005018 0.000007722 -0.000000184 7 6 0.000025734 0.000015729 0.000002590 8 1 -0.000000019 -0.000001836 0.000000555 9 6 0.000000875 0.000000919 0.000002055 10 1 0.000001493 -0.000004101 -0.000005902 11 1 -0.000002475 -0.000003146 0.000002001 12 6 -0.000005678 0.000001070 -0.000006270 13 1 0.000002527 0.000002519 0.000005075 14 1 0.000003124 0.000002701 0.000000425 15 1 -0.000002085 -0.000002015 -0.000000311 16 8 -0.000062332 0.000014499 0.000005233 17 8 0.000047782 -0.000014988 -0.000005233 18 8 -0.000015571 -0.000008768 0.000011286 19 8 0.000002309 -0.000010780 0.000001476 20 1 -0.000003144 0.000006786 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062332 RMS 0.000012322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049544 RMS 0.000007133 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= -7.29D-08 DEPred=-6.15D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.18D-03 DXMaxT set to 4.96D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00315 0.00364 0.00446 0.00704 Eigenvalues --- 0.00721 0.01231 0.03448 0.03969 0.04192 Eigenvalues --- 0.04783 0.04791 0.05284 0.05493 0.05532 Eigenvalues --- 0.05610 0.05823 0.07726 0.07806 0.08475 Eigenvalues --- 0.12283 0.15778 0.15954 0.15999 0.16023 Eigenvalues --- 0.16037 0.16133 0.16805 0.17210 0.17810 Eigenvalues --- 0.19875 0.22068 0.22540 0.25864 0.28574 Eigenvalues --- 0.29321 0.29626 0.30875 0.32064 0.33797 Eigenvalues --- 0.33990 0.34120 0.34132 0.34141 0.34237 Eigenvalues --- 0.34341 0.34441 0.34663 0.35360 0.37496 Eigenvalues --- 0.40218 0.44686 0.54425 0.58737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.68968988D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28201 -0.25030 -0.04048 0.00762 0.00115 Iteration 1 RMS(Cart)= 0.00070348 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 -0.00001 0.00001 0.00000 2.05925 R2 2.05808 0.00000 -0.00002 0.00001 0.00000 2.05808 R3 2.05614 0.00000 -0.00001 0.00001 -0.00001 2.05613 R4 2.86112 0.00000 0.00001 -0.00001 0.00000 2.86112 R5 2.05767 0.00001 -0.00002 0.00003 0.00001 2.05768 R6 2.88064 0.00001 -0.00002 0.00002 0.00000 2.88064 R7 2.75010 0.00001 -0.00004 0.00001 -0.00003 2.75007 R8 2.06988 0.00000 -0.00001 0.00000 0.00000 2.06987 R9 2.87923 0.00000 -0.00001 0.00000 -0.00001 2.87922 R10 2.68285 -0.00002 0.00000 -0.00005 -0.00005 2.68280 R11 2.06045 0.00000 -0.00001 0.00001 0.00000 2.06045 R12 2.06059 0.00000 -0.00001 0.00002 0.00000 2.06060 R13 2.87831 0.00000 0.00002 -0.00002 0.00000 2.87831 R14 2.06209 0.00001 -0.00001 0.00002 0.00000 2.06210 R15 2.05676 0.00000 -0.00002 0.00001 -0.00001 2.05675 R16 2.05850 0.00000 -0.00001 0.00000 -0.00001 2.05849 R17 2.45703 -0.00005 -0.00003 -0.00006 -0.00009 2.45694 R18 2.69545 0.00000 -0.00002 -0.00001 -0.00002 2.69543 R19 1.81832 0.00001 -0.00003 0.00002 -0.00001 1.81830 A1 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A2 1.89245 0.00000 0.00000 0.00001 0.00001 1.89246 A3 1.91534 0.00001 0.00001 0.00005 0.00006 1.91539 A4 1.89577 0.00000 -0.00001 -0.00002 -0.00002 1.89575 A5 1.94832 -0.00001 -0.00002 -0.00008 -0.00010 1.94822 A6 1.91423 0.00001 0.00002 0.00004 0.00006 1.91429 A7 1.92173 0.00000 0.00002 0.00002 0.00004 1.92177 A8 1.99769 0.00000 0.00001 -0.00001 0.00000 1.99770 A9 1.91445 -0.00001 0.00001 -0.00004 -0.00003 1.91442 A10 1.90072 0.00000 -0.00003 -0.00001 -0.00004 1.90067 A11 1.85247 0.00000 0.00002 -0.00002 -0.00001 1.85247 A12 1.87062 0.00001 -0.00003 0.00007 0.00004 1.87066 A13 1.86759 0.00000 -0.00001 0.00002 0.00001 1.86760 A14 2.00873 0.00000 0.00000 0.00000 -0.00001 2.00872 A15 1.94438 -0.00001 0.00002 -0.00010 -0.00008 1.94431 A16 1.91411 0.00000 -0.00002 -0.00001 -0.00003 1.91408 A17 1.89006 0.00000 0.00001 0.00001 0.00002 1.89008 A18 1.83659 0.00001 0.00001 0.00008 0.00009 1.83667 A19 1.89587 0.00001 0.00002 0.00009 0.00011 1.89598 A20 1.88897 0.00000 -0.00004 -0.00005 -0.00010 1.88887 A21 1.96907 0.00000 0.00004 -0.00001 0.00003 1.96910 A22 1.86058 0.00000 0.00001 0.00001 0.00002 1.86060 A23 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A24 1.91645 0.00000 -0.00003 -0.00002 -0.00005 1.91640 A25 1.93715 0.00000 -0.00001 0.00000 -0.00001 1.93714 A26 1.93865 0.00000 0.00003 0.00003 0.00006 1.93870 A27 1.93046 0.00000 0.00000 -0.00004 -0.00005 1.93041 A28 1.88487 0.00000 -0.00001 -0.00002 -0.00003 1.88483 A29 1.88260 0.00000 -0.00001 0.00001 0.00001 1.88260 A30 1.88816 0.00000 0.00000 0.00002 0.00002 1.88818 A31 1.95191 0.00002 -0.00003 0.00011 0.00007 1.95198 A32 1.88720 -0.00001 0.00001 -0.00005 -0.00004 1.88716 A33 1.76409 0.00001 0.00000 0.00002 0.00002 1.76411 D1 -1.09368 0.00000 -0.00031 -0.00054 -0.00084 -1.09453 D2 1.05413 0.00000 -0.00032 -0.00055 -0.00087 1.05326 D3 -3.12609 0.00000 -0.00034 -0.00050 -0.00084 -3.12694 D4 3.08552 0.00000 -0.00030 -0.00052 -0.00082 3.08470 D5 -1.04985 0.00000 -0.00032 -0.00053 -0.00085 -1.05069 D6 1.05311 0.00000 -0.00034 -0.00048 -0.00082 1.05229 D7 0.98352 0.00000 -0.00029 -0.00048 -0.00077 0.98275 D8 3.13134 0.00000 -0.00031 -0.00048 -0.00079 3.13054 D9 -1.04889 0.00000 -0.00033 -0.00044 -0.00077 -1.04966 D10 -0.89876 0.00000 -0.00012 -0.00033 -0.00045 -0.89922 D11 1.23286 -0.00001 -0.00016 -0.00033 -0.00049 1.23237 D12 -2.96159 0.00000 -0.00013 -0.00031 -0.00044 -2.96203 D13 1.26035 0.00000 -0.00012 -0.00032 -0.00043 1.25992 D14 -2.89121 0.00000 -0.00015 -0.00031 -0.00047 -2.89168 D15 -0.80248 0.00000 -0.00013 -0.00029 -0.00042 -0.80290 D16 -3.02586 0.00000 -0.00013 -0.00032 -0.00044 -3.02631 D17 -0.89424 0.00000 -0.00016 -0.00032 -0.00048 -0.89472 D18 1.19450 0.00000 -0.00014 -0.00029 -0.00043 1.19407 D19 1.35532 0.00000 -0.00005 0.00012 0.00007 1.35539 D20 -0.72030 0.00000 -0.00009 0.00013 0.00004 -0.72026 D21 -2.74944 0.00000 -0.00005 0.00013 0.00008 -2.74936 D22 1.18950 0.00000 -0.00029 -0.00045 -0.00073 1.18877 D23 -0.82410 0.00000 -0.00029 -0.00047 -0.00076 -0.82486 D24 -2.94831 0.00000 -0.00024 -0.00041 -0.00065 -2.94896 D25 -2.98732 0.00000 -0.00032 -0.00042 -0.00075 -2.98806 D26 1.28227 0.00000 -0.00033 -0.00045 -0.00077 1.28149 D27 -0.84194 0.00000 -0.00028 -0.00039 -0.00066 -0.84261 D28 -0.95784 0.00000 -0.00032 -0.00037 -0.00070 -0.95853 D29 -2.97144 0.00000 -0.00033 -0.00040 -0.00072 -2.97216 D30 1.18754 0.00000 -0.00028 -0.00034 -0.00061 1.18692 D31 1.21612 0.00000 -0.00003 -0.00004 -0.00007 1.21605 D32 -0.83315 0.00000 -0.00003 -0.00002 -0.00005 -0.83320 D33 -2.87904 0.00000 -0.00001 -0.00005 -0.00007 -2.87911 D34 1.05132 0.00000 -0.00026 -0.00040 -0.00066 1.05067 D35 -1.04593 0.00000 -0.00025 -0.00040 -0.00065 -1.04658 D36 3.14031 0.00000 -0.00027 -0.00041 -0.00068 3.13962 D37 -3.10522 0.00000 -0.00020 -0.00031 -0.00050 -3.10572 D38 1.08071 0.00000 -0.00019 -0.00030 -0.00049 1.08021 D39 -1.01624 0.00000 -0.00021 -0.00032 -0.00053 -1.01677 D40 -1.05728 0.00000 -0.00020 -0.00032 -0.00052 -1.05780 D41 3.12865 0.00000 -0.00020 -0.00031 -0.00051 3.12814 D42 1.03170 0.00000 -0.00022 -0.00033 -0.00055 1.03115 D43 -2.12486 0.00000 0.00018 -0.00048 -0.00029 -2.12515 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002724 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-1.977829D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.041522 -0.957361 2.390813 2 6 0 -1.419770 -1.129496 1.383459 3 1 0 -1.096663 -2.115797 1.053421 4 1 0 -2.507192 -1.113347 1.416907 5 6 0 -0.921901 -0.040310 0.457114 6 1 0 -1.305951 0.927248 0.776472 7 6 0 0.595669 0.044665 0.341060 8 1 0 0.992889 0.090109 1.360814 9 6 0 1.251308 -1.104920 -0.413930 10 1 0 0.965352 -1.039994 -1.464102 11 1 0 0.838453 -2.040665 -0.035843 12 6 0 2.767846 -1.115699 -0.272742 13 1 0 3.062338 -1.216974 0.773092 14 1 0 3.203317 -0.195222 -0.657019 15 1 0 3.198197 -1.951193 -0.823506 16 8 0 -1.443893 -0.260274 -0.883395 17 8 0 -2.686127 0.109648 -0.985470 18 8 0 0.997627 1.219882 -0.346525 19 8 0 0.721229 2.340668 0.491295 20 1 0 0.132755 2.852230 -0.072478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089708 0.000000 3 H 1.770206 1.089088 0.000000 4 H 1.766639 1.088056 1.768225 0.000000 5 C 2.143475 1.514039 2.166511 2.141439 0.000000 6 H 2.495550 2.147459 3.062780 2.452990 1.088876 7 C 2.808191 2.554847 2.835320 3.482267 1.524371 8 H 2.509366 2.703492 3.053970 3.701624 2.121344 9 C 3.625662 3.219606 2.947534 4.180712 2.571954 10 H 4.346808 3.715564 3.427416 4.512666 2.872658 11 H 3.255228 2.818549 2.221894 3.763474 2.709847 12 C 4.650901 4.503257 4.206345 5.539038 3.911954 13 H 4.418834 4.524323 4.264242 5.607576 4.166359 14 H 5.280985 5.139003 5.010394 6.144432 4.275829 15 H 5.412463 5.183772 4.689965 6.186509 4.718757 16 O 3.371686 2.427911 2.704586 2.673897 1.455274 17 O 3.904166 2.958202 3.411169 2.701693 2.283862 18 O 4.048646 3.788961 4.180030 4.564800 2.432797 19 O 4.194336 4.173951 4.845698 4.817642 2.893112 20 H 4.686119 4.514889 5.240268 4.991332 3.124028 6 7 8 9 10 6 H 0.000000 7 C 2.141190 0.000000 8 H 2.515337 1.095330 0.000000 9 C 3.476540 1.523620 2.155131 0.000000 10 H 3.748203 2.138167 3.042703 1.090343 0.000000 11 H 3.750577 2.132979 2.552390 1.090421 1.748534 12 C 4.676570 2.538021 2.696841 1.523135 2.161956 13 H 4.866174 2.804076 2.517242 2.168273 3.071434 14 H 4.862956 2.802416 3.006503 2.167253 2.524581 15 H 5.579668 3.480347 3.715044 2.162015 2.495244 16 O 2.045579 2.398351 3.331238 2.863203 2.598008 17 O 2.382812 3.540351 4.363552 4.159954 3.857987 18 O 2.579385 1.419675 2.047295 2.339573 2.521320 19 O 2.487678 2.304336 2.427937 3.601734 3.913061 20 H 2.548755 2.875365 3.228540 4.126353 4.216544 11 12 13 14 15 11 H 0.000000 12 C 2.152729 0.000000 13 H 2.505695 1.091215 0.000000 14 H 3.063349 1.088385 1.763256 0.000000 15 H 2.489339 1.089308 1.762571 1.763853 0.000000 16 O 3.016163 4.340898 4.895441 4.653175 4.940829 17 O 4.236543 5.635182 6.156080 5.906469 6.236871 18 O 3.279180 2.931562 3.384501 2.638939 3.889182 19 O 4.414487 4.088871 4.268140 3.729628 5.126806 20 H 4.943660 4.767418 5.084867 4.365433 5.747508 16 17 18 19 20 16 O 0.000000 17 O 1.300156 0.000000 18 O 2.905187 3.900116 0.000000 19 O 3.652728 4.332246 1.426359 0.000000 20 H 3.582051 4.037500 1.867529 0.962205 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 -1.043129 -1.017834 2.373692 2 6 0 -1.420125 -1.174204 1.363303 3 1 0 -1.088404 -2.151182 1.014611 4 1 0 -2.507638 -1.168311 1.397177 5 6 0 -0.932168 -0.063312 0.457691 6 1 0 -1.324668 0.894590 0.795358 7 6 0 0.584558 0.037265 0.343092 8 1 0 0.981649 0.066904 1.363478 9 6 0 1.250122 -1.091975 -0.433606 10 1 0 0.963307 -1.009708 -1.482327 11 1 0 0.845664 -2.038326 -0.073258 12 6 0 2.766737 -1.092010 -0.292823 13 1 0 3.062409 -1.210460 0.750872 14 1 0 3.193943 -0.160606 -0.659652 15 1 0 3.204302 -1.913087 -0.859358 16 8 0 -1.452574 -0.262466 -0.886682 17 8 0 -2.698059 0.098320 -0.981590 18 8 0 0.975915 1.228799 -0.322162 19 8 0 0.689855 2.331032 0.536762 20 1 0 0.096722 2.847952 -0.017156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9308956 1.1376433 0.9199800 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7430100178 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7311153279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 0.000006 -0.000062 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862558906 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001702 -0.000002111 0.000003632 2 6 -0.000003234 0.000005139 -0.000003096 3 1 0.000001079 -0.000005928 -0.000003062 4 1 -0.000004071 -0.000001672 0.000000238 5 6 0.000005448 0.000000257 0.000009040 6 1 -0.000004102 0.000003713 0.000000409 7 6 0.000014934 0.000009203 -0.000009904 8 1 -0.000000445 -0.000001808 0.000002436 9 6 0.000002517 -0.000000867 0.000003071 10 1 -0.000000811 -0.000000181 -0.000003634 11 1 -0.000002736 -0.000003752 0.000000608 12 6 -0.000006158 0.000000677 -0.000000127 13 1 0.000002612 0.000000259 0.000004169 14 1 0.000001441 0.000004719 -0.000001064 15 1 0.000002026 -0.000002959 -0.000002755 16 8 -0.000015341 -0.000003985 -0.000006026 17 8 0.000009155 -0.000000452 -0.000000675 18 8 -0.000004849 -0.000005947 0.000002999 19 8 0.000009677 -0.000002732 0.000010704 20 1 -0.000008845 0.000008428 -0.000006964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015341 RMS 0.000005329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014346 RMS 0.000003148 Search for a local minimum. Step number 9 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 9 DE= -3.04D-08 DEPred=-1.98D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.94D-03 DXMaxT set to 4.96D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00317 0.00365 0.00432 0.00676 Eigenvalues --- 0.00740 0.01229 0.03489 0.03975 0.04195 Eigenvalues --- 0.04776 0.04793 0.05278 0.05492 0.05541 Eigenvalues --- 0.05609 0.05788 0.07756 0.07818 0.08491 Eigenvalues --- 0.12216 0.15574 0.15947 0.15999 0.16012 Eigenvalues --- 0.16039 0.16144 0.16935 0.17243 0.17604 Eigenvalues --- 0.19949 0.22085 0.22586 0.25884 0.28884 Eigenvalues --- 0.29365 0.29666 0.31289 0.31990 0.33802 Eigenvalues --- 0.33990 0.34121 0.34137 0.34145 0.34236 Eigenvalues --- 0.34342 0.34444 0.34674 0.35398 0.37346 Eigenvalues --- 0.38411 0.45278 0.55133 0.58662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.76127713D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21069 -0.22087 -0.01545 0.01818 0.00745 Iteration 1 RMS(Cart)= 0.00022474 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00001 0.00001 2.05926 R2 2.05808 0.00001 0.00000 0.00001 0.00002 2.05809 R3 2.05613 0.00000 0.00000 0.00001 0.00001 2.05614 R4 2.86112 0.00000 0.00000 0.00001 0.00001 2.86113 R5 2.05768 0.00000 0.00001 0.00000 0.00001 2.05769 R6 2.88064 0.00001 0.00000 0.00003 0.00003 2.88068 R7 2.75007 0.00001 0.00000 0.00002 0.00002 2.75009 R8 2.06987 0.00000 0.00000 0.00000 0.00000 2.06988 R9 2.87922 0.00000 0.00000 0.00000 0.00000 2.87922 R10 2.68280 0.00000 -0.00002 0.00000 -0.00002 2.68278 R11 2.06045 0.00000 0.00000 0.00000 0.00001 2.06046 R12 2.06060 0.00000 0.00000 0.00001 0.00001 2.06061 R13 2.87831 0.00000 0.00000 0.00000 0.00000 2.87831 R14 2.06210 0.00000 0.00000 0.00001 0.00001 2.06211 R15 2.05675 0.00000 0.00000 0.00001 0.00001 2.05676 R16 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 R17 2.45694 -0.00001 -0.00004 0.00001 -0.00003 2.45691 R18 2.69543 0.00001 -0.00001 0.00004 0.00002 2.69545 R19 1.81830 0.00001 0.00000 0.00002 0.00002 1.81832 A1 1.89675 0.00000 0.00000 0.00000 -0.00001 1.89674 A2 1.89246 0.00000 0.00000 0.00001 0.00000 1.89246 A3 1.91539 0.00000 0.00002 0.00001 0.00003 1.91542 A4 1.89575 0.00000 -0.00001 -0.00001 -0.00002 1.89573 A5 1.94822 0.00000 -0.00002 -0.00001 -0.00003 1.94819 A6 1.91429 0.00000 0.00002 0.00000 0.00002 1.91431 A7 1.92177 0.00000 0.00001 0.00002 0.00003 1.92180 A8 1.99770 0.00000 0.00000 0.00003 0.00003 1.99773 A9 1.91442 -0.00001 -0.00001 -0.00005 -0.00006 1.91436 A10 1.90067 0.00000 0.00000 0.00001 0.00000 1.90067 A11 1.85247 0.00000 0.00000 -0.00001 -0.00001 1.85246 A12 1.87066 0.00000 0.00001 0.00000 0.00000 1.87066 A13 1.86760 0.00000 0.00000 -0.00001 -0.00001 1.86759 A14 2.00872 0.00000 0.00000 -0.00001 -0.00001 2.00871 A15 1.94431 0.00000 -0.00002 0.00001 -0.00001 1.94430 A16 1.91408 0.00000 0.00000 -0.00003 -0.00003 1.91405 A17 1.89008 0.00000 0.00001 0.00000 0.00001 1.89009 A18 1.83667 0.00000 0.00002 0.00003 0.00005 1.83672 A19 1.89598 0.00000 0.00002 0.00000 0.00002 1.89600 A20 1.88887 0.00000 -0.00001 0.00000 -0.00002 1.88886 A21 1.96910 0.00000 0.00000 -0.00001 -0.00001 1.96910 A22 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A23 1.92925 0.00000 0.00000 0.00000 -0.00001 1.92925 A24 1.91640 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.93714 0.00000 0.00000 0.00001 0.00001 1.93715 A26 1.93870 0.00000 0.00001 -0.00001 0.00000 1.93870 A27 1.93041 0.00000 -0.00001 0.00000 0.00000 1.93041 A28 1.88483 0.00000 -0.00001 -0.00001 -0.00002 1.88482 A29 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A30 1.88818 0.00000 0.00000 0.00000 0.00000 1.88819 A31 1.95198 0.00000 0.00002 -0.00001 0.00001 1.95199 A32 1.88716 0.00001 -0.00001 0.00001 0.00000 1.88716 A33 1.76411 0.00000 0.00001 -0.00002 -0.00001 1.76410 D1 -1.09453 0.00000 -0.00013 -0.00018 -0.00030 -1.09483 D2 1.05326 0.00000 -0.00012 -0.00013 -0.00026 1.05301 D3 -3.12694 0.00000 -0.00012 -0.00015 -0.00027 -3.12721 D4 3.08470 0.00000 -0.00012 -0.00018 -0.00030 3.08441 D5 -1.05069 0.00000 -0.00012 -0.00013 -0.00025 -1.05094 D6 1.05229 0.00000 -0.00012 -0.00015 -0.00026 1.05203 D7 0.98275 0.00000 -0.00011 -0.00016 -0.00027 0.98248 D8 3.13054 0.00000 -0.00011 -0.00011 -0.00022 3.13032 D9 -1.04966 0.00000 -0.00011 -0.00013 -0.00024 -1.04989 D10 -0.89922 0.00000 -0.00004 -0.00005 -0.00009 -0.89931 D11 1.23237 0.00000 -0.00005 -0.00010 -0.00014 1.23223 D12 -2.96203 0.00000 -0.00004 -0.00006 -0.00010 -2.96213 D13 1.25992 0.00000 -0.00003 0.00000 -0.00003 1.25988 D14 -2.89168 0.00000 -0.00004 -0.00005 -0.00009 -2.89177 D15 -0.80290 0.00000 -0.00003 -0.00001 -0.00004 -0.80294 D16 -3.02631 0.00000 -0.00003 -0.00001 -0.00004 -3.02635 D17 -0.89472 0.00000 -0.00004 -0.00006 -0.00010 -0.89481 D18 1.19407 0.00000 -0.00003 -0.00002 -0.00005 1.19402 D19 1.35539 0.00000 0.00005 0.00024 0.00029 1.35568 D20 -0.72026 0.00000 0.00005 0.00025 0.00029 -0.71996 D21 -2.74936 0.00000 0.00005 0.00025 0.00029 -2.74907 D22 1.18877 0.00000 -0.00010 -0.00012 -0.00022 1.18855 D23 -0.82486 0.00000 -0.00010 -0.00012 -0.00023 -0.82509 D24 -2.94896 0.00000 -0.00009 -0.00013 -0.00022 -2.94918 D25 -2.98806 0.00000 -0.00011 -0.00015 -0.00026 -2.98832 D26 1.28149 0.00000 -0.00011 -0.00016 -0.00027 1.28123 D27 -0.84261 0.00000 -0.00010 -0.00016 -0.00026 -0.84287 D28 -0.95853 0.00000 -0.00009 -0.00015 -0.00024 -0.95877 D29 -2.97216 0.00000 -0.00009 -0.00015 -0.00024 -2.97241 D30 1.18692 0.00000 -0.00008 -0.00016 -0.00024 1.18669 D31 1.21605 0.00000 0.00003 0.00011 0.00014 1.21619 D32 -0.83320 0.00000 0.00004 0.00011 0.00015 -0.83305 D33 -2.87911 0.00000 0.00003 0.00013 0.00016 -2.87895 D34 1.05067 0.00000 -0.00010 -0.00003 -0.00013 1.05054 D35 -1.04658 0.00000 -0.00009 -0.00002 -0.00012 -1.04670 D36 3.13962 0.00000 -0.00010 -0.00002 -0.00012 3.13950 D37 -3.10572 0.00000 -0.00007 -0.00004 -0.00011 -3.10583 D38 1.08021 0.00000 -0.00007 -0.00003 -0.00010 1.08012 D39 -1.01677 0.00000 -0.00007 -0.00003 -0.00010 -1.01687 D40 -1.05780 0.00000 -0.00008 -0.00003 -0.00011 -1.05791 D41 3.12814 0.00000 -0.00007 -0.00002 -0.00010 3.12804 D42 1.03115 0.00000 -0.00008 -0.00002 -0.00010 1.03105 D43 -2.12515 0.00000 -0.00015 0.00014 -0.00001 -2.12516 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.584687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.514 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5244 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4553 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5236 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4197 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5231 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0884 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3002 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4264 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6759 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4299 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.744 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6182 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.6248 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6805 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1092 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4595 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.6881 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9005 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.1385 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.1807 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0055 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.0913 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.4007 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6689 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.2935 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.2337 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.6317 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.2245 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8214 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6045 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.538 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8017 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.99 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0794 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6046 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.993 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8652 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1848 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8404 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.1264 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.0761 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.7117 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.3476 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.1602 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.7403 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.2003 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.2919 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.3075 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3669 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.1409 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -51.5213 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 70.6097 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -169.7118 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 72.1878 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -165.6812 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -46.0027 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -173.3946 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -51.2636 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 68.4149 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 77.6582 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -41.2677 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -157.5267 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 68.1116 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -47.261 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -168.9628 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -171.2033 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 73.4241 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.2777 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -54.9198 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -170.2924 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 68.0057 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 69.6746 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -47.7387 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -164.9606 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.1987 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.9647 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.887 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.9449 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8917 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.2566 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6076 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.2291 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.0807 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -121.7623 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.041522 -0.957361 2.390813 2 6 0 -1.419770 -1.129496 1.383459 3 1 0 -1.096663 -2.115797 1.053421 4 1 0 -2.507192 -1.113347 1.416907 5 6 0 -0.921901 -0.040310 0.457114 6 1 0 -1.305951 0.927248 0.776472 7 6 0 0.595669 0.044665 0.341060 8 1 0 0.992889 0.090109 1.360814 9 6 0 1.251308 -1.104920 -0.413930 10 1 0 0.965352 -1.039994 -1.464102 11 1 0 0.838453 -2.040665 -0.035843 12 6 0 2.767846 -1.115699 -0.272742 13 1 0 3.062338 -1.216974 0.773092 14 1 0 3.203317 -0.195222 -0.657019 15 1 0 3.198197 -1.951193 -0.823506 16 8 0 -1.443893 -0.260274 -0.883395 17 8 0 -2.686127 0.109648 -0.985470 18 8 0 0.997627 1.219882 -0.346525 19 8 0 0.721229 2.340668 0.491295 20 1 0 0.132755 2.852230 -0.072478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089708 0.000000 3 H 1.770206 1.089088 0.000000 4 H 1.766639 1.088056 1.768225 0.000000 5 C 2.143475 1.514039 2.166511 2.141439 0.000000 6 H 2.495550 2.147459 3.062780 2.452990 1.088876 7 C 2.808191 2.554847 2.835320 3.482267 1.524371 8 H 2.509366 2.703492 3.053970 3.701624 2.121344 9 C 3.625662 3.219606 2.947534 4.180712 2.571954 10 H 4.346808 3.715564 3.427416 4.512666 2.872658 11 H 3.255228 2.818549 2.221894 3.763474 2.709847 12 C 4.650901 4.503257 4.206345 5.539038 3.911954 13 H 4.418834 4.524323 4.264242 5.607576 4.166359 14 H 5.280985 5.139003 5.010394 6.144432 4.275829 15 H 5.412463 5.183772 4.689965 6.186509 4.718757 16 O 3.371686 2.427911 2.704586 2.673897 1.455274 17 O 3.904166 2.958202 3.411169 2.701693 2.283862 18 O 4.048646 3.788961 4.180030 4.564800 2.432797 19 O 4.194336 4.173951 4.845698 4.817642 2.893112 20 H 4.686119 4.514889 5.240268 4.991332 3.124028 6 7 8 9 10 6 H 0.000000 7 C 2.141190 0.000000 8 H 2.515337 1.095330 0.000000 9 C 3.476540 1.523620 2.155131 0.000000 10 H 3.748203 2.138167 3.042703 1.090343 0.000000 11 H 3.750577 2.132979 2.552390 1.090421 1.748534 12 C 4.676570 2.538021 2.696841 1.523135 2.161956 13 H 4.866174 2.804076 2.517242 2.168273 3.071434 14 H 4.862956 2.802416 3.006503 2.167253 2.524581 15 H 5.579668 3.480347 3.715044 2.162015 2.495244 16 O 2.045579 2.398351 3.331238 2.863203 2.598008 17 O 2.382812 3.540351 4.363552 4.159954 3.857987 18 O 2.579385 1.419675 2.047295 2.339573 2.521320 19 O 2.487678 2.304336 2.427937 3.601734 3.913061 20 H 2.548755 2.875365 3.228540 4.126353 4.216544 11 12 13 14 15 11 H 0.000000 12 C 2.152729 0.000000 13 H 2.505695 1.091215 0.000000 14 H 3.063349 1.088385 1.763256 0.000000 15 H 2.489339 1.089308 1.762571 1.763853 0.000000 16 O 3.016163 4.340898 4.895441 4.653175 4.940829 17 O 4.236543 5.635182 6.156080 5.906469 6.236871 18 O 3.279180 2.931562 3.384501 2.638939 3.889182 19 O 4.414487 4.088871 4.268140 3.729628 5.126806 20 H 4.943660 4.767418 5.084867 4.365433 5.747508 16 17 18 19 20 16 O 0.000000 17 O 1.300156 0.000000 18 O 2.905187 3.900116 0.000000 19 O 3.652728 4.332246 1.426359 0.000000 20 H 3.582051 4.037500 1.867529 0.962205 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 -1.043129 -1.017834 2.373692 2 6 0 -1.420125 -1.174204 1.363303 3 1 0 -1.088404 -2.151182 1.014611 4 1 0 -2.507638 -1.168311 1.397177 5 6 0 -0.932168 -0.063312 0.457691 6 1 0 -1.324668 0.894590 0.795358 7 6 0 0.584558 0.037265 0.343092 8 1 0 0.981649 0.066904 1.363478 9 6 0 1.250122 -1.091975 -0.433606 10 1 0 0.963307 -1.009708 -1.482327 11 1 0 0.845664 -2.038326 -0.073258 12 6 0 2.766737 -1.092010 -0.292823 13 1 0 3.062409 -1.210460 0.750872 14 1 0 3.193943 -0.160606 -0.659652 15 1 0 3.204302 -1.913087 -0.859358 16 8 0 -1.452574 -0.262466 -0.886682 17 8 0 -2.698059 0.098320 -0.981590 18 8 0 0.975915 1.228799 -0.322162 19 8 0 0.689855 2.331032 0.536762 20 1 0 0.096722 2.847952 -0.017156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9308956 1.1376433 0.9199800 ********************************************************************** 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 -- -19.37446 -19.32332 -19.32292 -19.32014 -10.35893 Alpha occ. eigenvalues -- -10.35724 -10.29730 -10.29660 -10.27879 -1.31022 Alpha occ. eigenvalues -- -1.24725 -1.03920 -0.98854 -0.89003 -0.86321 Alpha occ. eigenvalues -- -0.78883 -0.73218 -0.68537 -0.64880 -0.62200 Alpha occ. eigenvalues -- -0.61049 -0.59440 -0.57383 -0.55067 -0.53041 Alpha occ. eigenvalues -- -0.51597 -0.50131 -0.49579 -0.48691 -0.47020 Alpha occ. eigenvalues -- -0.44909 -0.43547 -0.42521 -0.41411 -0.37025 Alpha occ. eigenvalues -- -0.36595 -0.35675 Alpha virt. eigenvalues -- 0.02930 0.03309 0.03720 0.04162 0.05347 Alpha virt. eigenvalues -- 0.05571 0.05762 0.06536 0.07096 0.07594 Alpha virt. eigenvalues -- 0.08268 0.09644 0.10258 0.10813 0.11295 Alpha virt. eigenvalues -- 0.11501 0.11769 0.11898 0.12563 0.12789 Alpha virt. eigenvalues -- 0.13649 0.14352 0.14600 0.15150 0.15232 Alpha virt. eigenvalues -- 0.15524 0.16157 0.16526 0.16824 0.17819 Alpha virt. eigenvalues -- 0.18150 0.19160 0.19926 0.20137 0.20940 Alpha virt. eigenvalues -- 0.21389 0.21756 0.22153 0.22400 0.22429 Alpha virt. eigenvalues -- 0.23307 0.24154 0.24453 0.25298 0.25346 Alpha virt. eigenvalues -- 0.25540 0.26518 0.26812 0.27588 0.28193 Alpha virt. eigenvalues -- 0.28551 0.29093 0.29830 0.30114 0.31033 Alpha virt. eigenvalues -- 0.31575 0.31839 0.32629 0.32937 0.33300 Alpha virt. eigenvalues -- 0.33912 0.34410 0.34553 0.34970 0.35435 Alpha virt. eigenvalues -- 0.36079 0.36431 0.37001 0.37889 0.38151 Alpha virt. eigenvalues -- 0.38382 0.38863 0.38962 0.39704 0.40589 Alpha virt. eigenvalues -- 0.40898 0.41291 0.41408 0.42100 0.42508 Alpha virt. eigenvalues -- 0.42903 0.43255 0.43766 0.44025 0.44525 Alpha virt. eigenvalues -- 0.45078 0.45997 0.46131 0.46963 0.47384 Alpha virt. eigenvalues -- 0.47861 0.48335 0.48564 0.48994 0.49828 Alpha virt. eigenvalues -- 0.49929 0.51068 0.51527 0.51955 0.52800 Alpha virt. eigenvalues -- 0.53482 0.54005 0.54252 0.54784 0.55391 Alpha virt. eigenvalues -- 0.56065 0.56291 0.57844 0.58032 0.58404 Alpha virt. eigenvalues -- 0.59431 0.59790 0.60642 0.61635 0.62292 Alpha virt. eigenvalues -- 0.62966 0.63017 0.63705 0.64342 0.64665 Alpha virt. eigenvalues -- 0.66873 0.67453 0.68047 0.68981 0.70020 Alpha virt. eigenvalues -- 0.70213 0.71019 0.71766 0.72583 0.72900 Alpha virt. eigenvalues -- 0.73912 0.74391 0.75620 0.75782 0.76864 Alpha virt. eigenvalues -- 0.77149 0.77679 0.78489 0.78736 0.79438 Alpha virt. eigenvalues -- 0.80479 0.80830 0.82241 0.82585 0.82919 Alpha virt. eigenvalues -- 0.83217 0.83659 0.84125 0.85263 0.86030 Alpha virt. eigenvalues -- 0.86307 0.87387 0.87780 0.88086 0.88847 Alpha virt. eigenvalues -- 0.89186 0.90073 0.90391 0.91184 0.91286 Alpha virt. eigenvalues -- 0.92109 0.93466 0.93902 0.94549 0.95090 Alpha virt. eigenvalues -- 0.95133 0.96345 0.96425 0.97287 0.98507 Alpha virt. eigenvalues -- 0.99149 0.99265 1.00144 1.00684 1.01000 Alpha virt. eigenvalues -- 1.02060 1.02799 1.03372 1.03633 1.04281 Alpha virt. eigenvalues -- 1.05587 1.05737 1.06025 1.06821 1.07405 Alpha virt. eigenvalues -- 1.07732 1.08150 1.10104 1.10826 1.11149 Alpha virt. eigenvalues -- 1.11741 1.12101 1.12778 1.13854 1.14472 Alpha virt. eigenvalues -- 1.14856 1.15695 1.16767 1.17701 1.18391 Alpha virt. eigenvalues -- 1.19298 1.20072 1.20669 1.20985 1.21995 Alpha virt. eigenvalues -- 1.22806 1.23444 1.24376 1.24747 1.25161 Alpha virt. eigenvalues -- 1.26712 1.27482 1.28079 1.28647 1.29150 Alpha virt. eigenvalues -- 1.31020 1.31539 1.31816 1.32748 1.33153 Alpha virt. eigenvalues -- 1.34151 1.35322 1.36321 1.37851 1.38014 Alpha virt. eigenvalues -- 1.38762 1.39436 1.40432 1.41385 1.42431 Alpha virt. eigenvalues -- 1.42857 1.43592 1.44831 1.46473 1.46738 Alpha virt. eigenvalues -- 1.47562 1.48220 1.48962 1.50246 1.50606 Alpha virt. eigenvalues -- 1.50995 1.51539 1.52461 1.53350 1.54108 Alpha virt. eigenvalues -- 1.54532 1.55371 1.55468 1.56265 1.57194 Alpha virt. eigenvalues -- 1.57564 1.58104 1.58783 1.59439 1.60484 Alpha virt. eigenvalues -- 1.61185 1.62235 1.62705 1.63484 1.64397 Alpha virt. eigenvalues -- 1.65162 1.65506 1.66461 1.67049 1.68258 Alpha virt. eigenvalues -- 1.69335 1.69417 1.70105 1.71302 1.72754 Alpha virt. eigenvalues -- 1.73471 1.74350 1.75109 1.75829 1.76722 Alpha virt. eigenvalues -- 1.77438 1.77590 1.79116 1.79731 1.80843 Alpha virt. eigenvalues -- 1.81858 1.82830 1.83781 1.84602 1.85049 Alpha virt. eigenvalues -- 1.85620 1.86424 1.87418 1.88387 1.89162 Alpha virt. eigenvalues -- 1.89811 1.91353 1.92534 1.92953 1.94267 Alpha virt. eigenvalues -- 1.96481 1.96902 1.99137 1.99590 2.01234 Alpha virt. eigenvalues -- 2.02006 2.03556 2.04952 2.05121 2.05897 Alpha virt. eigenvalues -- 2.07222 2.08307 2.09616 2.10698 2.10901 Alpha virt. eigenvalues -- 2.11555 2.12101 2.13377 2.13786 2.13970 Alpha virt. eigenvalues -- 2.15189 2.16034 2.16996 2.18024 2.18699 Alpha virt. eigenvalues -- 2.19855 2.19975 2.22061 2.24135 2.24313 Alpha virt. eigenvalues -- 2.24958 2.26168 2.27117 2.28821 2.29587 Alpha virt. eigenvalues -- 2.31344 2.33304 2.33594 2.33978 2.35459 Alpha virt. eigenvalues -- 2.37128 2.38461 2.40393 2.41452 2.42000 Alpha virt. eigenvalues -- 2.43785 2.44334 2.46872 2.47467 2.49432 Alpha virt. eigenvalues -- 2.49914 2.50905 2.52225 2.52866 2.55905 Alpha virt. eigenvalues -- 2.56564 2.57399 2.58146 2.60992 2.63995 Alpha virt. eigenvalues -- 2.64722 2.67513 2.68344 2.72427 2.73543 Alpha virt. eigenvalues -- 2.74995 2.76051 2.78210 2.80353 2.81803 Alpha virt. eigenvalues -- 2.83146 2.84997 2.86569 2.88575 2.89951 Alpha virt. eigenvalues -- 2.90897 2.93255 2.95007 2.96552 2.97271 Alpha virt. eigenvalues -- 3.00972 3.02296 3.04935 3.06956 3.08897 Alpha virt. eigenvalues -- 3.11602 3.14280 3.14867 3.17068 3.20684 Alpha virt. eigenvalues -- 3.21479 3.22077 3.24951 3.25910 3.27424 Alpha virt. eigenvalues -- 3.29446 3.32302 3.32589 3.35244 3.36513 Alpha virt. eigenvalues -- 3.38747 3.38953 3.40669 3.42446 3.42961 Alpha virt. eigenvalues -- 3.44158 3.45054 3.45536 3.47063 3.49772 Alpha virt. eigenvalues -- 3.50296 3.51509 3.52062 3.53325 3.54362 Alpha virt. eigenvalues -- 3.55684 3.57006 3.58192 3.58762 3.59555 Alpha virt. eigenvalues -- 3.61688 3.63185 3.64720 3.67064 3.67758 Alpha virt. eigenvalues -- 3.68801 3.69416 3.71074 3.72647 3.73299 Alpha virt. eigenvalues -- 3.74504 3.76261 3.76888 3.78253 3.79178 Alpha virt. eigenvalues -- 3.81326 3.81686 3.82764 3.84355 3.85856 Alpha virt. eigenvalues -- 3.87520 3.89525 3.90535 3.92472 3.94796 Alpha virt. eigenvalues -- 3.96439 3.96968 3.98032 4.01475 4.01613 Alpha virt. eigenvalues -- 4.03343 4.04066 4.05131 4.05342 4.06092 Alpha virt. eigenvalues -- 4.07806 4.08972 4.11265 4.12200 4.12825 Alpha virt. eigenvalues -- 4.13311 4.15508 4.17500 4.17954 4.18772 Alpha virt. eigenvalues -- 4.20601 4.21186 4.24799 4.25360 4.26816 Alpha virt. eigenvalues -- 4.27237 4.27643 4.30928 4.33927 4.34579 Alpha virt. eigenvalues -- 4.36015 4.38091 4.38826 4.39681 4.42085 Alpha virt. eigenvalues -- 4.43296 4.45983 4.47138 4.48655 4.50190 Alpha virt. eigenvalues -- 4.51697 4.52315 4.53593 4.55829 4.57919 Alpha virt. eigenvalues -- 4.58315 4.59859 4.60864 4.62058 4.63722 Alpha virt. eigenvalues -- 4.64375 4.65899 4.66715 4.67420 4.68567 Alpha virt. eigenvalues -- 4.72383 4.74390 4.75543 4.76975 4.80141 Alpha virt. eigenvalues -- 4.81511 4.83132 4.84522 4.85995 4.89834 Alpha virt. eigenvalues -- 4.92718 4.94209 4.94462 4.95545 4.98037 Alpha virt. eigenvalues -- 4.99461 5.00644 5.03198 5.04241 5.04441 Alpha virt. eigenvalues -- 5.06595 5.08581 5.09941 5.11622 5.13325 Alpha virt. eigenvalues -- 5.16092 5.16470 5.17190 5.18236 5.19440 Alpha virt. eigenvalues -- 5.20566 5.21867 5.22657 5.24418 5.24781 Alpha virt. eigenvalues -- 5.26517 5.30028 5.33168 5.35537 5.36423 Alpha virt. eigenvalues -- 5.39603 5.42231 5.43572 5.44467 5.47956 Alpha virt. eigenvalues -- 5.50272 5.52767 5.54056 5.57494 5.58383 Alpha virt. eigenvalues -- 5.62922 5.64187 5.65160 5.66998 5.72718 Alpha virt. eigenvalues -- 5.75420 5.78434 5.83027 5.86599 5.88355 Alpha virt. eigenvalues -- 5.91780 5.93882 5.95957 5.96296 5.98523 Alpha virt. eigenvalues -- 5.99868 6.02082 6.05408 6.07490 6.08599 Alpha virt. eigenvalues -- 6.20055 6.20435 6.21998 6.25524 6.28646 Alpha virt. eigenvalues -- 6.29007 6.32190 6.33067 6.41997 6.42027 Alpha virt. eigenvalues -- 6.44611 6.49329 6.50688 6.51442 6.52264 Alpha virt. eigenvalues -- 6.55153 6.58066 6.60041 6.62583 6.64912 Alpha virt. eigenvalues -- 6.66211 6.69476 6.70094 6.71492 6.75837 Alpha virt. eigenvalues -- 6.78756 6.79101 6.85657 6.87375 6.89585 Alpha virt. eigenvalues -- 6.94527 6.96776 6.98759 6.99934 7.02145 Alpha virt. eigenvalues -- 7.07472 7.10834 7.14224 7.18439 7.20737 Alpha virt. eigenvalues -- 7.22176 7.27181 7.29090 7.30919 7.38634 Alpha virt. eigenvalues -- 7.41299 7.45618 7.53773 7.58598 7.75435 Alpha virt. eigenvalues -- 7.83289 7.90743 7.96909 8.19310 8.31362 Alpha virt. eigenvalues -- 8.37576 13.45996 15.17150 15.20904 15.68411 Alpha virt. eigenvalues -- 17.37847 17.49915 17.90699 18.24890 18.93646 Beta occ. eigenvalues -- -19.36547 -19.32291 -19.32013 -19.30655 -10.35926 Beta occ. eigenvalues -- -10.35721 -10.29731 -10.29633 -10.27879 -1.28195 Beta occ. eigenvalues -- -1.24705 -1.03753 -0.96347 -0.88472 -0.85313 Beta occ. eigenvalues -- -0.78725 -0.72932 -0.68010 -0.64834 -0.60577 Beta occ. eigenvalues -- -0.60298 -0.58014 -0.55097 -0.54140 -0.52097 Beta occ. eigenvalues -- -0.51411 -0.49994 -0.48661 -0.48344 -0.44991 Beta occ. eigenvalues -- -0.44384 -0.43541 -0.42352 -0.41370 -0.36031 Beta occ. eigenvalues -- -0.34759 Beta virt. eigenvalues -- -0.03282 0.02949 0.03368 0.03755 0.04179 Beta virt. eigenvalues -- 0.05390 0.05584 0.05787 0.06536 0.07112 Beta virt. eigenvalues -- 0.07641 0.08319 0.09675 0.10340 0.10823 Beta virt. eigenvalues -- 0.11336 0.11675 0.11822 0.11912 0.12617 Beta virt. eigenvalues -- 0.12817 0.13699 0.14451 0.14630 0.15245 Beta virt. eigenvalues -- 0.15279 0.15580 0.16180 0.16544 0.16887 Beta virt. eigenvalues -- 0.17978 0.18274 0.19247 0.20063 0.20176 Beta virt. eigenvalues -- 0.21141 0.21445 0.21824 0.22178 0.22442 Beta virt. eigenvalues -- 0.22903 0.23676 0.24197 0.24498 0.25333 Beta virt. eigenvalues -- 0.25377 0.25621 0.26807 0.26926 0.27683 Beta virt. eigenvalues -- 0.28203 0.28715 0.29326 0.29848 0.30220 Beta virt. eigenvalues -- 0.31076 0.31773 0.31895 0.32677 0.32947 Beta virt. eigenvalues -- 0.33396 0.33965 0.34479 0.34587 0.35032 Beta virt. eigenvalues -- 0.35447 0.36092 0.36466 0.37036 0.37926 Beta virt. eigenvalues -- 0.38169 0.38430 0.38879 0.39027 0.39730 Beta virt. eigenvalues -- 0.40622 0.40922 0.41294 0.41449 0.42139 Beta virt. eigenvalues -- 0.42526 0.42923 0.43318 0.43820 0.44052 Beta virt. eigenvalues -- 0.44545 0.45112 0.46015 0.46144 0.47002 Beta virt. eigenvalues -- 0.47467 0.47908 0.48375 0.48598 0.49026 Beta virt. eigenvalues -- 0.49832 0.49943 0.51086 0.51565 0.51968 Beta virt. eigenvalues -- 0.52863 0.53554 0.54010 0.54321 0.54829 Beta virt. eigenvalues -- 0.55410 0.56064 0.56307 0.57850 0.58096 Beta virt. eigenvalues -- 0.58484 0.59484 0.59824 0.60732 0.61720 Beta virt. eigenvalues -- 0.62319 0.62968 0.63060 0.63729 0.64378 Beta virt. eigenvalues -- 0.64718 0.66979 0.67466 0.68103 0.69240 Beta virt. eigenvalues -- 0.70084 0.70265 0.71041 0.71834 0.72668 Beta virt. eigenvalues -- 0.72926 0.73951 0.74487 0.75684 0.75870 Beta virt. eigenvalues -- 0.76874 0.77344 0.77990 0.78519 0.78760 Beta virt. eigenvalues -- 0.79590 0.80595 0.80914 0.82532 0.82716 Beta virt. eigenvalues -- 0.83076 0.83314 0.83738 0.84216 0.85344 Beta virt. eigenvalues -- 0.86093 0.86343 0.87440 0.87839 0.88112 Beta virt. eigenvalues -- 0.88940 0.89280 0.90222 0.90461 0.91235 Beta virt. eigenvalues -- 0.91316 0.92158 0.93589 0.93925 0.94610 Beta virt. eigenvalues -- 0.95120 0.95237 0.96395 0.96490 0.97327 Beta virt. eigenvalues -- 0.98601 0.99198 0.99438 1.00229 1.00715 Beta virt. eigenvalues -- 1.01110 1.02127 1.02911 1.03383 1.03663 Beta virt. eigenvalues -- 1.04410 1.05676 1.05816 1.06085 1.06867 Beta virt. eigenvalues -- 1.07456 1.07792 1.08261 1.10120 1.10867 Beta virt. eigenvalues -- 1.11197 1.11750 1.12154 1.12830 1.13867 Beta virt. eigenvalues -- 1.14545 1.14886 1.15729 1.16805 1.17738 Beta virt. eigenvalues -- 1.18444 1.19333 1.20088 1.20694 1.21028 Beta virt. eigenvalues -- 1.22064 1.22956 1.23518 1.24422 1.24828 Beta virt. eigenvalues -- 1.25212 1.26804 1.27500 1.28133 1.28672 Beta virt. eigenvalues -- 1.29198 1.31059 1.31588 1.31844 1.32771 Beta virt. eigenvalues -- 1.33206 1.34342 1.35385 1.36350 1.37999 Beta virt. eigenvalues -- 1.38205 1.39034 1.39465 1.40566 1.41439 Beta virt. eigenvalues -- 1.42535 1.42889 1.43632 1.45220 1.46650 Beta virt. eigenvalues -- 1.46847 1.47624 1.48251 1.49181 1.50304 Beta virt. eigenvalues -- 1.50677 1.51078 1.51569 1.52616 1.53403 Beta virt. eigenvalues -- 1.54154 1.54555 1.55457 1.55546 1.56293 Beta virt. eigenvalues -- 1.57300 1.57629 1.58125 1.58894 1.59549 Beta virt. eigenvalues -- 1.60565 1.61248 1.62276 1.62761 1.63510 Beta virt. eigenvalues -- 1.64412 1.65200 1.65619 1.66541 1.67076 Beta virt. eigenvalues -- 1.68302 1.69458 1.69507 1.70150 1.71382 Beta virt. eigenvalues -- 1.72870 1.73574 1.74410 1.75130 1.75890 Beta virt. eigenvalues -- 1.76780 1.77525 1.77637 1.79197 1.79764 Beta virt. eigenvalues -- 1.80948 1.81904 1.82917 1.83842 1.84734 Beta virt. eigenvalues -- 1.85146 1.85674 1.86513 1.87662 1.88451 Beta virt. eigenvalues -- 1.89250 1.89858 1.91470 1.92612 1.93073 Beta virt. eigenvalues -- 1.94441 1.96522 1.96997 1.99228 1.99890 Beta virt. eigenvalues -- 2.01487 2.02131 2.03715 2.05274 2.05342 Beta virt. eigenvalues -- 2.06087 2.07450 2.08560 2.10012 2.10904 Beta virt. eigenvalues -- 2.11489 2.11700 2.12565 2.13476 2.14074 Beta virt. eigenvalues -- 2.14291 2.15232 2.16543 2.17370 2.18374 Beta virt. eigenvalues -- 2.19018 2.20151 2.20385 2.22584 2.24425 Beta virt. eigenvalues -- 2.24635 2.25293 2.26447 2.27509 2.28936 Beta virt. eigenvalues -- 2.30248 2.31541 2.33561 2.33752 2.34409 Beta virt. eigenvalues -- 2.35655 2.37305 2.38858 2.40504 2.41626 Beta virt. eigenvalues -- 2.42140 2.43927 2.44441 2.47185 2.47814 Beta virt. eigenvalues -- 2.49535 2.50027 2.51159 2.52435 2.53186 Beta virt. eigenvalues -- 2.56147 2.57040 2.57581 2.58338 2.61134 Beta virt. eigenvalues -- 2.64134 2.65059 2.67780 2.68611 2.72692 Beta virt. eigenvalues -- 2.73726 2.75171 2.76306 2.78322 2.80507 Beta virt. eigenvalues -- 2.82186 2.83297 2.85221 2.86775 2.88803 Beta virt. eigenvalues -- 2.90175 2.91220 2.93452 2.95241 2.96691 Beta virt. eigenvalues -- 2.97559 3.01280 3.02456 3.05087 3.07112 Beta virt. eigenvalues -- 3.09038 3.11890 3.14354 3.14989 3.17348 Beta virt. eigenvalues -- 3.20946 3.21707 3.22313 3.25143 3.26092 Beta virt. eigenvalues -- 3.27637 3.29564 3.32583 3.33069 3.35408 Beta virt. eigenvalues -- 3.36638 3.38997 3.39214 3.41054 3.42501 Beta virt. eigenvalues -- 3.43110 3.44281 3.45109 3.45599 3.47141 Beta virt. eigenvalues -- 3.49825 3.50371 3.51560 3.52134 3.53483 Beta virt. eigenvalues -- 3.54405 3.55881 3.57054 3.58250 3.58785 Beta virt. eigenvalues -- 3.59620 3.61808 3.63282 3.64754 3.67187 Beta virt. eigenvalues -- 3.67847 3.68877 3.69459 3.71082 3.72707 Beta virt. eigenvalues -- 3.73345 3.74532 3.76347 3.76982 3.78280 Beta virt. eigenvalues -- 3.79286 3.81378 3.81724 3.82870 3.84446 Beta virt. eigenvalues -- 3.85907 3.87581 3.89600 3.90573 3.92566 Beta virt. eigenvalues -- 3.94856 3.96487 3.97038 3.98108 4.01572 Beta virt. eigenvalues -- 4.01795 4.03399 4.04087 4.05228 4.05424 Beta virt. eigenvalues -- 4.06184 4.07870 4.09076 4.11418 4.12289 Beta virt. eigenvalues -- 4.12875 4.13455 4.15557 4.17563 4.17981 Beta virt. eigenvalues -- 4.18906 4.20678 4.21261 4.24929 4.25508 Beta virt. eigenvalues -- 4.26966 4.27401 4.27761 4.30988 4.34001 Beta virt. eigenvalues -- 4.35155 4.36189 4.38200 4.39720 4.40049 Beta virt. eigenvalues -- 4.42155 4.43501 4.46212 4.47615 4.48851 Beta virt. eigenvalues -- 4.50277 4.52156 4.52574 4.54866 4.56079 Beta virt. eigenvalues -- 4.58093 4.58562 4.60085 4.61170 4.62273 Beta virt. eigenvalues -- 4.63817 4.64398 4.66118 4.66899 4.67494 Beta virt. eigenvalues -- 4.68651 4.72609 4.74577 4.75845 4.77208 Beta virt. eigenvalues -- 4.80484 4.81592 4.83426 4.84763 4.86302 Beta virt. eigenvalues -- 4.89973 4.92953 4.94331 4.94561 4.96009 Beta virt. eigenvalues -- 4.98083 4.99577 5.00714 5.03240 5.04349 Beta virt. eigenvalues -- 5.04531 5.06634 5.08621 5.10005 5.11743 Beta virt. eigenvalues -- 5.13394 5.16171 5.16508 5.17248 5.18334 Beta virt. eigenvalues -- 5.19563 5.20625 5.21889 5.22688 5.24499 Beta virt. eigenvalues -- 5.24882 5.26550 5.30070 5.33196 5.35652 Beta virt. eigenvalues -- 5.36468 5.39704 5.42258 5.43603 5.44486 Beta virt. eigenvalues -- 5.47968 5.50340 5.52846 5.54116 5.57538 Beta virt. eigenvalues -- 5.58433 5.62993 5.64434 5.65314 5.67044 Beta virt. eigenvalues -- 5.72774 5.75477 5.78900 5.83491 5.87106 Beta virt. eigenvalues -- 5.88428 5.91970 5.93916 5.96184 5.97718 Beta virt. eigenvalues -- 5.98694 6.00250 6.02850 6.05885 6.07767 Beta virt. eigenvalues -- 6.09109 6.20315 6.24066 6.24229 6.27345 Beta virt. eigenvalues -- 6.29464 6.30413 6.32387 6.34054 6.42299 Beta virt. eigenvalues -- 6.44086 6.44921 6.49690 6.51482 6.51856 Beta virt. eigenvalues -- 6.53410 6.55734 6.58383 6.61009 6.63974 Beta virt. eigenvalues -- 6.65780 6.67145 6.69728 6.70513 6.73250 Beta virt. eigenvalues -- 6.76402 6.83076 6.83980 6.86048 6.87739 Beta virt. eigenvalues -- 6.90003 6.95631 6.97267 7.00123 7.00896 Beta virt. eigenvalues -- 7.04059 7.09090 7.10906 7.15660 7.20630 Beta virt. eigenvalues -- 7.22268 7.23884 7.27610 7.30615 7.32636 Beta virt. eigenvalues -- 7.38788 7.42718 7.47591 7.55014 7.58645 Beta virt. eigenvalues -- 7.75545 7.84181 7.90794 7.98098 8.19336 Beta virt. eigenvalues -- 8.32336 8.37625 13.48840 15.17885 15.21586 Beta virt. eigenvalues -- 15.68426 17.37849 17.49924 17.90716 18.24907 Beta virt. eigenvalues -- 18.93644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377942 0.362822 -0.030533 -0.016118 0.051572 0.020130 2 C 0.362822 6.324049 0.361687 0.531494 -0.463068 -0.270823 3 H -0.030533 0.361687 0.451617 -0.012292 -0.054641 -0.010167 4 H -0.016118 0.531494 -0.012292 0.419649 -0.124001 -0.066305 5 C 0.051572 -0.463068 -0.054641 -0.124001 6.561752 0.576994 6 H 0.020130 -0.270823 -0.010167 -0.066305 0.576994 0.753994 7 C -0.014979 0.176446 -0.035868 0.035792 -0.467855 -0.319828 8 H -0.008504 0.033229 0.004034 0.008610 -0.204714 -0.051327 9 C 0.009074 -0.081811 -0.021848 -0.011068 0.088866 0.046941 10 H 0.000395 0.000732 -0.001751 0.000471 -0.033643 -0.002502 11 H 0.003676 -0.023472 -0.004707 -0.004816 0.009479 0.010325 12 C 0.003660 0.009244 -0.000506 -0.002078 -0.068165 0.003531 13 H 0.000363 -0.002075 0.000189 -0.000453 0.014322 0.001659 14 H 0.000071 -0.000122 -0.000094 -0.000060 0.003302 0.000988 15 H 0.000089 0.000215 -0.000220 -0.000059 0.000100 -0.000213 16 O -0.006107 0.134628 0.026934 0.015725 -0.206043 -0.072562 17 O -0.002555 0.009483 0.005677 -0.000046 -0.156328 0.063733 18 O 0.001803 0.003513 0.008874 -0.002536 0.077591 0.022448 19 O -0.002662 -0.012904 -0.000044 -0.000762 -0.035714 -0.017766 20 H -0.000419 0.000157 -0.000326 0.000483 0.039375 0.008644 7 8 9 10 11 12 1 H -0.014979 -0.008504 0.009074 0.000395 0.003676 0.003660 2 C 0.176446 0.033229 -0.081811 0.000732 -0.023472 0.009244 3 H -0.035868 0.004034 -0.021848 -0.001751 -0.004707 -0.000506 4 H 0.035792 0.008610 -0.011068 0.000471 -0.004816 -0.002078 5 C -0.467855 -0.204714 0.088866 -0.033643 0.009479 -0.068165 6 H -0.319828 -0.051327 0.046941 -0.002502 0.010325 0.003531 7 C 5.997799 0.438951 -0.235687 -0.057047 -0.002994 0.022540 8 H 0.438951 0.514631 -0.084317 0.004400 -0.005374 -0.003472 9 C -0.235687 -0.084317 5.945235 0.515335 0.315854 -0.082566 10 H -0.057047 0.004400 0.515335 0.511709 -0.054943 -0.027828 11 H -0.002994 -0.005374 0.315854 -0.054943 0.427876 -0.039430 12 C 0.022540 -0.003472 -0.082566 -0.027828 -0.039430 6.040254 13 H -0.013072 -0.018455 0.034812 -0.002125 -0.000099 0.371230 14 H -0.018790 0.000357 0.013186 -0.011741 0.008220 0.373439 15 H -0.008062 -0.002206 -0.021247 0.010917 -0.017061 0.422073 16 O 0.067846 0.005776 0.014097 -0.016852 0.018479 0.002250 17 O -0.008370 0.000225 -0.004807 0.000877 -0.001926 -0.003008 18 O -0.231941 -0.051877 0.059132 0.000468 -0.006547 0.007358 19 O -0.069583 0.047811 -0.020856 -0.005598 -0.000906 0.003475 20 H -0.033223 -0.001081 0.001399 -0.000508 0.000361 -0.000604 13 14 15 16 17 18 1 H 0.000363 0.000071 0.000089 -0.006107 -0.002555 0.001803 2 C -0.002075 -0.000122 0.000215 0.134628 0.009483 0.003513 3 H 0.000189 -0.000094 -0.000220 0.026934 0.005677 0.008874 4 H -0.000453 -0.000060 -0.000059 0.015725 -0.000046 -0.002536 5 C 0.014322 0.003302 0.000100 -0.206043 -0.156328 0.077591 6 H 0.001659 0.000988 -0.000213 -0.072562 0.063733 0.022448 7 C -0.013072 -0.018790 -0.008062 0.067846 -0.008370 -0.231941 8 H -0.018455 0.000357 -0.002206 0.005776 0.000225 -0.051877 9 C 0.034812 0.013186 -0.021247 0.014097 -0.004807 0.059132 10 H -0.002125 -0.011741 0.010917 -0.016852 0.000877 0.000468 11 H -0.000099 0.008220 -0.017061 0.018479 -0.001926 -0.006547 12 C 0.371230 0.373439 0.422073 0.002250 -0.003008 0.007358 13 H 0.363104 0.003475 0.006177 -0.000099 -0.000178 -0.005020 14 H 0.003475 0.347127 -0.015603 0.001197 -0.000038 -0.012272 15 H 0.006177 -0.015603 0.376842 -0.001359 -0.000241 0.004973 16 O -0.000099 0.001197 -0.001359 8.582170 -0.341297 0.000674 17 O -0.000178 -0.000038 -0.000241 -0.341297 8.873620 -0.000422 18 O -0.005020 -0.012272 0.004973 0.000674 -0.000422 8.840816 19 O -0.003468 0.001227 -0.000677 0.004966 0.001045 -0.190985 20 H -0.000292 0.000224 0.000182 -0.003300 -0.002299 0.034704 19 20 1 H -0.002662 -0.000419 2 C -0.012904 0.000157 3 H -0.000044 -0.000326 4 H -0.000762 0.000483 5 C -0.035714 0.039375 6 H -0.017766 0.008644 7 C -0.069583 -0.033223 8 H 0.047811 -0.001081 9 C -0.020856 0.001399 10 H -0.005598 -0.000508 11 H -0.000906 0.000361 12 C 0.003475 -0.000604 13 H -0.003468 -0.000292 14 H 0.001227 0.000224 15 H -0.000677 0.000182 16 O 0.004966 -0.003300 17 O 0.001045 -0.002299 18 O -0.190985 0.034704 19 O 8.465981 0.157963 20 H 0.157963 0.627771 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003469 0.011624 0.002070 0.002894 -0.009921 -0.004501 2 C 0.011624 -0.029294 -0.006481 -0.010912 0.036218 0.016198 3 H 0.002070 -0.006481 -0.000783 -0.001902 0.004921 0.003138 4 H 0.002894 -0.010912 -0.001902 -0.003344 0.010935 -0.000683 5 C -0.009921 0.036218 0.004921 0.010935 0.006140 0.040841 6 H -0.004501 0.016198 0.003138 -0.000683 0.040841 0.041505 7 C 0.003200 -0.009002 -0.003229 0.000486 -0.075075 -0.046219 8 H 0.000212 -0.001556 -0.000407 0.000839 -0.018929 -0.011413 9 C -0.001571 0.013612 0.002445 0.001465 -0.012474 -0.010960 10 H -0.000172 0.002655 0.000359 0.000285 -0.004807 -0.001981 11 H -0.000446 0.000755 0.001117 0.000015 0.007313 0.001733 12 C -0.000104 0.001355 0.000122 0.000127 -0.004891 -0.001263 13 H -0.000128 0.000313 0.000112 0.000083 0.001125 -0.000014 14 H -0.000001 0.000041 -0.000006 0.000013 -0.000342 -0.000133 15 H 0.000035 0.000019 -0.000029 -0.000028 -0.000539 -0.000001 16 O 0.001418 -0.020902 0.000517 -0.012101 0.006534 -0.022914 17 O 0.000155 0.002394 -0.001670 0.008564 -0.001504 0.005801 18 O 0.000223 -0.001447 -0.000208 -0.000160 0.000864 0.001480 19 O -0.000187 0.001601 0.000176 0.000226 0.001905 -0.003485 20 H 0.000045 -0.000376 -0.000042 -0.000021 -0.001827 0.000603 7 8 9 10 11 12 1 H 0.003200 0.000212 -0.001571 -0.000172 -0.000446 -0.000104 2 C -0.009002 -0.001556 0.013612 0.002655 0.000755 0.001355 3 H -0.003229 -0.000407 0.002445 0.000359 0.001117 0.000122 4 H 0.000486 0.000839 0.001465 0.000285 0.000015 0.000127 5 C -0.075075 -0.018929 -0.012474 -0.004807 0.007313 -0.004891 6 H -0.046219 -0.011413 -0.010960 -0.001981 0.001733 -0.001263 7 C 0.047196 0.017144 0.033215 0.010057 -0.004270 0.005406 8 H 0.017144 0.010077 0.002791 0.001162 -0.003796 0.002558 9 C 0.033215 0.002791 -0.011254 -0.006442 -0.007610 -0.002944 10 H 0.010057 0.001162 -0.006442 0.000136 -0.005055 0.002476 11 H -0.004270 -0.003796 -0.007610 -0.005055 0.019160 -0.009166 12 C 0.005406 0.002558 -0.002944 0.002476 -0.009166 0.007015 13 H -0.001836 -0.000674 0.001780 -0.000361 0.002912 -0.004259 14 H 0.000927 0.000268 -0.000418 0.000249 -0.000054 -0.000494 15 H -0.000087 0.000009 -0.001739 0.000533 -0.002461 0.004083 16 O 0.033274 0.002793 0.002280 -0.000749 0.000273 0.000349 17 O -0.006937 0.000002 -0.001728 0.000401 -0.000312 -0.000118 18 O -0.003496 -0.000579 0.001813 -0.000058 0.000614 -0.000047 19 O 0.004232 -0.000257 -0.002388 -0.000315 -0.000083 -0.000330 20 H -0.000427 0.000201 0.000847 0.000088 -0.000002 0.000111 13 14 15 16 17 18 1 H -0.000128 -0.000001 0.000035 0.001418 0.000155 0.000223 2 C 0.000313 0.000041 0.000019 -0.020902 0.002394 -0.001447 3 H 0.000112 -0.000006 -0.000029 0.000517 -0.001670 -0.000208 4 H 0.000083 0.000013 -0.000028 -0.012101 0.008564 -0.000160 5 C 0.001125 -0.000342 -0.000539 0.006534 -0.001504 0.000864 6 H -0.000014 -0.000133 -0.000001 -0.022914 0.005801 0.001480 7 C -0.001836 0.000927 -0.000087 0.033274 -0.006937 -0.003496 8 H -0.000674 0.000268 0.000009 0.002793 0.000002 -0.000579 9 C 0.001780 -0.000418 -0.001739 0.002280 -0.001728 0.001813 10 H -0.000361 0.000249 0.000533 -0.000749 0.000401 -0.000058 11 H 0.002912 -0.000054 -0.002461 0.000273 -0.000312 0.000614 12 C -0.004259 -0.000494 0.004083 0.000349 -0.000118 -0.000047 13 H 0.002112 0.000115 -0.001524 -0.000115 -0.000018 0.000161 14 H 0.000115 0.000009 -0.000069 0.000055 -0.000007 -0.000077 15 H -0.001524 -0.000069 0.001991 0.000028 -0.000010 -0.000018 16 O -0.000115 0.000055 0.000028 0.461704 -0.165969 0.001163 17 O -0.000018 -0.000007 -0.000010 -0.165969 0.869572 -0.000335 18 O 0.000161 -0.000077 -0.000018 0.001163 -0.000335 0.000427 19 O -0.000004 -0.000043 -0.000001 -0.001097 -0.000654 0.001073 20 H 0.000000 0.000010 0.000009 0.001051 -0.000107 -0.000773 19 20 1 H -0.000187 0.000045 2 C 0.001601 -0.000376 3 H 0.000176 -0.000042 4 H 0.000226 -0.000021 5 C 0.001905 -0.001827 6 H -0.003485 0.000603 7 C 0.004232 -0.000427 8 H -0.000257 0.000201 9 C -0.002388 0.000847 10 H -0.000315 0.000088 11 H -0.000083 -0.000002 12 C -0.000330 0.000111 13 H -0.000004 0.000000 14 H -0.000043 0.000010 15 H -0.000001 0.000009 16 O -0.001097 0.001051 17 O -0.000654 -0.000107 18 O 0.001073 -0.000773 19 O -0.001370 0.001194 20 H 0.001194 -0.000756 Mulliken charges and spin densities: 1 2 1 H 0.250279 0.001376 2 C -1.093424 0.006816 3 H 0.313985 0.000221 4 H 0.228368 -0.003218 5 C 0.390818 -0.013515 6 H 0.302105 0.007732 7 C 0.777925 0.004560 8 H 0.373303 0.000447 9 C -0.479724 0.000721 10 H 0.169234 -0.001538 11 H 0.368005 0.000639 12 C -1.031397 -0.000016 13 H 0.250007 -0.000222 14 H 0.305910 0.000043 15 H 0.245379 0.000201 16 O -0.227122 0.287589 17 O -0.433145 0.707521 18 O -0.560753 0.000621 19 O -0.320544 0.000193 20 H 0.170790 -0.000171 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.300791 0.005194 5 C 0.692924 -0.005783 7 C 1.151228 0.005007 9 C 0.057514 -0.000179 12 C -0.230101 0.000007 16 O -0.227122 0.287589 17 O -0.433145 0.707521 18 O -0.560753 0.000621 19 O -0.149754 0.000022 Electronic spatial extent (au): = 1395.5673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7422 Y= -0.8315 Z= 1.8157 Tot= 2.1304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2701 YY= -50.3039 ZZ= -55.6130 XY= -3.6985 XZ= -4.5007 YZ= -2.1675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5411 YY= 5.4251 ZZ= 0.1160 XY= -3.6985 XZ= -4.5007 YZ= -2.1675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2561 YYY= 27.1480 ZZZ= -1.5258 XYY= -12.2267 XXY= -1.8287 XXZ= 7.5479 XZZ= 0.8164 YZZ= 1.9394 YYZ= -7.8925 XYZ= 0.6355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1031.2679 YYYY= -436.2438 ZZZZ= -260.3729 XXXY= 13.8539 XXXZ= -14.3081 YYYX= -11.3504 YYYZ= -10.5807 ZZZX= 7.3366 ZZZY= 1.3977 XXYY= -252.4518 XXZZ= -215.0810 YYZZ= -132.6982 XXYZ= -0.0833 YYXZ= -1.5273 ZZXY= 0.3498 N-N= 5.037311153279D+02 E-N=-2.174291544105D+03 KE= 4.950169108054D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00936 0.00334 0.00312 2 C(13) 0.00646 7.26113 2.59095 2.42205 3 H(1) -0.00020 -0.89906 -0.32081 -0.29989 4 H(1) -0.00030 -1.34882 -0.48129 -0.44992 5 C(13) -0.01026 -11.53642 -4.11648 -3.84814 6 H(1) 0.00255 11.37627 4.05934 3.79472 7 C(13) 0.00148 1.66593 0.59445 0.55569 8 H(1) -0.00028 -1.23305 -0.43998 -0.41130 9 C(13) -0.00034 -0.38066 -0.13583 -0.12697 10 H(1) 0.00001 0.04392 0.01567 0.01465 11 H(1) 0.00008 0.37944 0.13539 0.12657 12 C(13) 0.00013 0.15010 0.05356 0.05007 13 H(1) -0.00001 -0.05430 -0.01937 -0.01811 14 H(1) 0.00000 0.00823 0.00294 0.00275 15 H(1) 0.00000 -0.00637 -0.00227 -0.00212 16 O(17) 0.04048 -24.53699 -8.75541 -8.18466 17 O(17) 0.03962 -24.01933 -8.57069 -8.01199 18 O(17) 0.00028 -0.17206 -0.06140 -0.05739 19 O(17) 0.00008 -0.04561 -0.01627 -0.01521 20 H(1) 0.00000 0.00997 0.00356 0.00333 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002052 -0.003042 0.005094 2 Atom -0.006521 -0.004788 0.011310 3 Atom -0.003952 0.003193 0.000759 4 Atom -0.004859 -0.004730 0.009588 5 Atom 0.000147 -0.011981 0.011834 6 Atom -0.004189 -0.006097 0.010286 7 Atom 0.008162 -0.005711 -0.002451 8 Atom 0.002092 -0.002340 0.000248 9 Atom 0.005695 -0.002304 -0.003391 10 Atom 0.006907 -0.002964 -0.003943 11 Atom 0.002936 -0.000401 -0.002534 12 Atom 0.002254 -0.001065 -0.001189 13 Atom 0.001340 -0.000735 -0.000605 14 Atom 0.001905 -0.000937 -0.000968 15 Atom 0.001347 -0.000534 -0.000813 16 Atom -0.637433 1.264470 -0.627037 17 Atom -1.133589 2.291504 -1.157916 18 Atom 0.005598 -0.003233 -0.002365 19 Atom 0.001916 0.000630 -0.002546 20 Atom 0.000185 0.001955 -0.002139 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000001 0.002893 -0.001613 2 Atom 0.007282 -0.007610 -0.017542 3 Atom -0.003122 0.002603 -0.006100 4 Atom -0.000063 -0.000620 -0.008118 5 Atom 0.001119 0.011523 -0.000354 6 Atom 0.004281 0.009212 0.010144 7 Atom -0.000065 0.006582 0.000228 8 Atom 0.000317 0.003516 0.000197 9 Atom -0.002383 0.001256 -0.000599 10 Atom -0.003517 -0.002496 0.000675 11 Atom -0.003934 0.001671 -0.001186 12 Atom -0.000661 0.000348 -0.000100 13 Atom -0.000463 0.000720 -0.000165 14 Atom -0.000048 0.000134 -0.000013 15 Atom -0.000746 0.000005 -0.000004 16 Atom 0.684828 -0.162843 -0.581161 17 Atom 1.223710 -0.364428 -1.109434 18 Atom 0.002958 0.004576 0.000567 19 Atom 0.004577 0.002244 0.001812 20 Atom 0.003290 0.001194 0.001380 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.987 -0.709 -0.663 -0.5589 0.7637 0.3231 1 H(1) Bbb -0.0026 -1.409 -0.503 -0.470 0.7647 0.6254 -0.1556 Bcc 0.0064 3.396 1.212 1.133 0.3209 -0.1601 0.9335 Baa -0.0166 -2.227 -0.795 -0.743 -0.2646 0.8473 0.4605 2 C(13) Bbb -0.0093 -1.244 -0.444 -0.415 0.9149 0.0696 0.3976 Bcc 0.0259 3.472 1.239 1.158 -0.3048 -0.5265 0.7936 Baa -0.0052 -2.768 -0.988 -0.923 0.9563 0.2037 -0.2097 3 H(1) Bbb -0.0042 -2.264 -0.808 -0.755 0.0313 0.6418 0.7663 Bcc 0.0094 5.032 1.795 1.678 -0.2906 0.7394 -0.6073 Baa -0.0084 -4.494 -1.603 -1.499 0.0877 0.9070 0.4118 4 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.9957 -0.0921 -0.0090 Bcc 0.0133 7.080 2.526 2.362 -0.0298 -0.4109 0.9112 Baa -0.0122 -1.641 -0.586 -0.547 -0.1837 0.9776 0.1024 5 C(13) Bbb -0.0067 -0.897 -0.320 -0.299 0.8319 0.2101 -0.5136 Bcc 0.0189 2.538 0.906 0.847 0.5236 0.0092 0.8519 Baa -0.0109 -5.841 -2.084 -1.948 0.0387 0.8950 -0.4444 6 H(1) Bbb -0.0085 -4.558 -1.626 -1.520 0.9182 -0.2073 -0.3376 Bcc 0.0195 10.399 3.711 3.469 0.3942 0.3949 0.8298 Baa -0.0059 -0.791 -0.282 -0.264 0.2656 0.7852 -0.5594 7 C(13) Bbb -0.0054 -0.727 -0.259 -0.242 -0.3401 0.6193 0.7077 Bcc 0.0113 1.518 0.542 0.506 0.9021 0.0023 0.4315 Baa -0.0025 -1.321 -0.472 -0.441 -0.5941 0.3043 0.7446 8 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 0.1470 0.9512 -0.2714 Bcc 0.0048 2.574 0.918 0.859 0.7908 0.0518 0.6098 Baa -0.0037 -0.492 -0.175 -0.164 -0.0373 0.3476 0.9369 9 C(13) Bbb -0.0029 -0.386 -0.138 -0.129 0.2971 0.8990 -0.3217 Bcc 0.0065 0.878 0.313 0.293 0.9541 -0.2663 0.1368 Baa -0.0045 -2.405 -0.858 -0.802 0.2661 0.1933 0.9444 10 H(1) Bbb -0.0041 -2.164 -0.772 -0.722 0.2410 0.9353 -0.2593 Bcc 0.0086 4.570 1.631 1.524 0.9334 -0.2965 -0.2023 Baa -0.0031 -1.643 -0.586 -0.548 0.2163 0.6429 0.7347 11 H(1) Bbb -0.0029 -1.574 -0.562 -0.525 -0.5451 -0.5448 0.6372 Bcc 0.0060 3.217 1.148 1.073 0.8100 -0.5383 0.2326 Baa -0.0012 -0.167 -0.060 -0.056 0.0148 0.5262 0.8502 12 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.2125 0.8292 -0.5169 Bcc 0.0024 0.324 0.116 0.108 0.9771 -0.1883 0.0995 Baa -0.0009 -0.454 -0.162 -0.151 -0.1495 0.5599 0.8149 13 H(1) Bbb -0.0008 -0.441 -0.157 -0.147 0.3350 0.8041 -0.4911 Bcc 0.0017 0.895 0.319 0.299 0.9303 -0.1996 0.3078 Baa -0.0010 -0.521 -0.186 -0.174 -0.0403 0.2703 0.9619 14 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 0.0290 0.9626 -0.2693 Bcc 0.0019 1.020 0.364 0.340 0.9988 -0.0170 0.0467 Baa -0.0008 -0.434 -0.155 -0.145 0.0317 0.0984 0.9946 15 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.3275 0.9392 -0.1034 Bcc 0.0016 0.857 0.306 0.286 0.9443 -0.3290 0.0025 Baa -0.8650 62.589 22.333 20.877 0.8925 -0.3609 -0.2707 16 O(17) Bbb -0.7805 56.476 20.152 18.838 0.3418 0.1492 0.9279 Bcc 1.6455 -119.065 -42.485 -39.716 0.2945 0.9206 -0.2565 Baa -1.5274 110.521 39.437 36.866 0.9508 -0.2524 0.1799 17 O(17) Bbb -1.4835 107.343 38.303 35.806 -0.0968 0.3094 0.9460 Bcc 3.0109 -217.865 -77.740 -72.672 0.2944 0.9168 -0.2697 Baa -0.0049 0.357 0.128 0.119 -0.4570 0.5634 0.6883 18 O(17) Bbb -0.0035 0.252 0.090 0.084 0.0513 0.7892 -0.6120 Bcc 0.0084 -0.609 -0.217 -0.203 0.8880 0.2443 0.3896 Baa -0.0035 0.253 0.090 0.085 -0.5447 0.2526 0.7997 19 O(17) Bbb -0.0033 0.238 0.085 0.079 -0.4249 0.7390 -0.5228 Bcc 0.0068 -0.491 -0.175 -0.164 0.7231 0.6245 0.2952 Baa -0.0026 -1.411 -0.503 -0.471 -0.4000 0.0112 0.9164 20 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.6995 -0.6423 0.3132 Bcc 0.0049 2.639 0.942 0.880 0.5921 0.7664 0.2491 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.041521 9886,-0.9573611091,2.3908127894\C,-1.4197700516,-1.129495525,1.3834587 092\H,-1.0966631564,-2.1157965032,1.0534211424\H,-2.5071921957,-1.1133 467168,1.4169068698\C,-0.9219009571,-0.0403096419,0.4571138121\H,-1.30 59511262,0.9272475071,0.7764722142\C,0.5956690231,0.0446648864,0.34105 98352\H,0.9928886324,0.0901088155,1.3608139351\C,1.2513075787,-1.10491 99346,-0.4139297413\H,0.9653520126,-1.0399936503,-1.4641018585\H,0.838 4526782,-2.0406649658,-0.0358425938\C,2.7678460394,-1.1156989883,-0.27 27418761\H,3.0623384664,-1.2169743193,0.7730915114\H,3.203317314,-0.19 52220445,-0.6570194877\H,3.198196602,-1.9511930329,-0.8235058979\O,-1. 4438929771,-0.2602743913,-0.8833945446\O,-2.6861266743,0.1096478199,-0 .9854696527\O,0.9976265346,1.2198817494,-0.3465249065\O,0.7212291645,2 .3406678077,0.4912949672\H,0.1327550812,2.8522302369,-0.0724782271\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8625589\S2=0.754622\S2-1=0.\S 2A=0.750014\RMSD=4.884e-09\RMSF=5.329e-06\Dipole=0.2890005,-0.3161065, 0.7204852\Quadrupole=-4.1669137,4.0200717,0.146842,-2.7402081,-3.30944 6,-1.6566279\PG=C01 [X(C5H11O4)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 2 days 21 hours 44 minutes 4.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:22:11 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.0415219886,-0.9573611091,2.3908127894 C,0,-1.4197700516,-1.129495525,1.3834587092 H,0,-1.0966631564,-2.1157965032,1.0534211424 H,0,-2.5071921957,-1.1133467168,1.4169068698 C,0,-0.9219009571,-0.0403096419,0.4571138121 H,0,-1.3059511262,0.9272475071,0.7764722142 C,0,0.5956690231,0.0446648864,0.3410598352 H,0,0.9928886324,0.0901088155,1.3608139351 C,0,1.2513075787,-1.1049199346,-0.4139297413 H,0,0.9653520126,-1.0399936503,-1.4641018585 H,0,0.8384526782,-2.0406649658,-0.0358425938 C,0,2.7678460394,-1.1156989883,-0.2727418761 H,0,3.0623384664,-1.2169743193,0.7730915114 H,0,3.203317314,-0.1952220445,-0.6570194877 H,0,3.198196602,-1.9511930329,-0.8235058979 O,0,-1.4438929771,-0.2602743913,-0.8833945446 O,0,-2.6861266743,0.1096478199,-0.9854696527 O,0,0.9976265346,1.2198817494,-0.3465249065 O,0,0.7212291645,2.3406678077,0.4912949672 H,0,0.1327550812,2.8522302369,-0.0724782271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.514 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5244 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4553 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5236 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4197 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5231 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3002 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4264 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6759 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4299 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.744 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6182 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.6248 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6805 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.1092 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.4595 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 109.6881 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9005 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.1385 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.1807 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.0055 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.0913 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.4007 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6689 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.2935 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.2337 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.6317 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.2245 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8214 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6045 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.538 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.8017 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.99 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0794 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6046 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.993 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8652 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.1848 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.8404 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.1264 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.0761 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.7117 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.3476 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.1602 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.7403 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.2003 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.2919 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.3075 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.3669 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -60.1409 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -51.5213 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 70.6097 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -169.7118 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 72.1878 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -165.6812 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -46.0027 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -173.3946 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -51.2636 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 68.4149 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 77.6582 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -41.2677 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -157.5267 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 68.1116 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -47.261 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -168.9628 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -171.2033 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 73.4241 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -48.2777 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -54.9198 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -170.2924 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 68.0057 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 69.6746 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -47.7387 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -164.9606 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.1987 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.9647 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.887 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.9449 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.8917 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.2566 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.6076 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.2291 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.0807 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -121.7623 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 -1.041522 -0.957361 2.390813 2 6 0 -1.419770 -1.129496 1.383459 3 1 0 -1.096663 -2.115797 1.053421 4 1 0 -2.507192 -1.113347 1.416907 5 6 0 -0.921901 -0.040310 0.457114 6 1 0 -1.305951 0.927248 0.776472 7 6 0 0.595669 0.044665 0.341060 8 1 0 0.992889 0.090109 1.360814 9 6 0 1.251308 -1.104920 -0.413930 10 1 0 0.965352 -1.039994 -1.464102 11 1 0 0.838453 -2.040665 -0.035843 12 6 0 2.767846 -1.115699 -0.272742 13 1 0 3.062338 -1.216974 0.773092 14 1 0 3.203317 -0.195222 -0.657019 15 1 0 3.198197 -1.951193 -0.823506 16 8 0 -1.443893 -0.260274 -0.883395 17 8 0 -2.686127 0.109648 -0.985470 18 8 0 0.997627 1.219882 -0.346525 19 8 0 0.721229 2.340668 0.491295 20 1 0 0.132755 2.852230 -0.072478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089708 0.000000 3 H 1.770206 1.089088 0.000000 4 H 1.766639 1.088056 1.768225 0.000000 5 C 2.143475 1.514039 2.166511 2.141439 0.000000 6 H 2.495550 2.147459 3.062780 2.452990 1.088876 7 C 2.808191 2.554847 2.835320 3.482267 1.524371 8 H 2.509366 2.703492 3.053970 3.701624 2.121344 9 C 3.625662 3.219606 2.947534 4.180712 2.571954 10 H 4.346808 3.715564 3.427416 4.512666 2.872658 11 H 3.255228 2.818549 2.221894 3.763474 2.709847 12 C 4.650901 4.503257 4.206345 5.539038 3.911954 13 H 4.418834 4.524323 4.264242 5.607576 4.166359 14 H 5.280985 5.139003 5.010394 6.144432 4.275829 15 H 5.412463 5.183772 4.689965 6.186509 4.718757 16 O 3.371686 2.427911 2.704586 2.673897 1.455274 17 O 3.904166 2.958202 3.411169 2.701693 2.283862 18 O 4.048646 3.788961 4.180030 4.564800 2.432797 19 O 4.194336 4.173951 4.845698 4.817642 2.893112 20 H 4.686119 4.514889 5.240268 4.991332 3.124028 6 7 8 9 10 6 H 0.000000 7 C 2.141190 0.000000 8 H 2.515337 1.095330 0.000000 9 C 3.476540 1.523620 2.155131 0.000000 10 H 3.748203 2.138167 3.042703 1.090343 0.000000 11 H 3.750577 2.132979 2.552390 1.090421 1.748534 12 C 4.676570 2.538021 2.696841 1.523135 2.161956 13 H 4.866174 2.804076 2.517242 2.168273 3.071434 14 H 4.862956 2.802416 3.006503 2.167253 2.524581 15 H 5.579668 3.480347 3.715044 2.162015 2.495244 16 O 2.045579 2.398351 3.331238 2.863203 2.598008 17 O 2.382812 3.540351 4.363552 4.159954 3.857987 18 O 2.579385 1.419675 2.047295 2.339573 2.521320 19 O 2.487678 2.304336 2.427937 3.601734 3.913061 20 H 2.548755 2.875365 3.228540 4.126353 4.216544 11 12 13 14 15 11 H 0.000000 12 C 2.152729 0.000000 13 H 2.505695 1.091215 0.000000 14 H 3.063349 1.088385 1.763256 0.000000 15 H 2.489339 1.089308 1.762571 1.763853 0.000000 16 O 3.016163 4.340898 4.895441 4.653175 4.940829 17 O 4.236543 5.635182 6.156080 5.906469 6.236871 18 O 3.279180 2.931562 3.384501 2.638939 3.889182 19 O 4.414487 4.088871 4.268140 3.729628 5.126806 20 H 4.943660 4.767418 5.084867 4.365433 5.747508 16 17 18 19 20 16 O 0.000000 17 O 1.300156 0.000000 18 O 2.905187 3.900116 0.000000 19 O 3.652728 4.332246 1.426359 0.000000 20 H 3.582051 4.037500 1.867529 0.962205 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 -1.043129 -1.017834 2.373692 2 6 0 -1.420125 -1.174204 1.363303 3 1 0 -1.088404 -2.151182 1.014611 4 1 0 -2.507638 -1.168311 1.397177 5 6 0 -0.932168 -0.063312 0.457691 6 1 0 -1.324668 0.894590 0.795358 7 6 0 0.584558 0.037265 0.343092 8 1 0 0.981649 0.066904 1.363478 9 6 0 1.250122 -1.091975 -0.433606 10 1 0 0.963307 -1.009708 -1.482327 11 1 0 0.845664 -2.038326 -0.073258 12 6 0 2.766737 -1.092010 -0.292823 13 1 0 3.062409 -1.210460 0.750872 14 1 0 3.193943 -0.160606 -0.659652 15 1 0 3.204302 -1.913087 -0.859358 16 8 0 -1.452574 -0.262466 -0.886682 17 8 0 -2.698059 0.098320 -0.981590 18 8 0 0.975915 1.228799 -0.322162 19 8 0 0.689855 2.331032 0.536762 20 1 0 0.096722 2.847952 -0.017156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9308956 1.1376433 0.9199800 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.7430100178 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.7311153279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862558906 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.99099637D+02 **** Warning!!: The largest beta MO coefficient is 0.96737328D+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= 6.22D+01 1.98D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.27D+00 4.47D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.60D-01 1.56D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-02 1.33D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-04 1.35D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.27D-06 1.45D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-08 1.22D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-10 1.01D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-14 1.24D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-15 3.54D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 4.83D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.42D-15 3.35D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-15 2.94D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D-15 7.06D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-15 2.81D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-15 3.50D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-15 3.85D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 7.33D-15 4.56D-09. 2 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 5.46D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 498 with 63 vectors. Isotropic polarizability for W= 0.000000 83.45 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 -- -19.37446 -19.32332 -19.32292 -19.32014 -10.35893 Alpha occ. eigenvalues -- -10.35724 -10.29730 -10.29660 -10.27879 -1.31022 Alpha occ. eigenvalues -- -1.24725 -1.03920 -0.98854 -0.89003 -0.86321 Alpha occ. eigenvalues -- -0.78883 -0.73218 -0.68537 -0.64880 -0.62200 Alpha occ. eigenvalues -- -0.61049 -0.59440 -0.57383 -0.55067 -0.53041 Alpha occ. eigenvalues -- -0.51597 -0.50131 -0.49579 -0.48691 -0.47020 Alpha occ. eigenvalues -- -0.44909 -0.43547 -0.42521 -0.41411 -0.37025 Alpha occ. eigenvalues -- -0.36595 -0.35675 Alpha virt. eigenvalues -- 0.02930 0.03309 0.03720 0.04162 0.05347 Alpha virt. eigenvalues -- 0.05571 0.05762 0.06536 0.07096 0.07594 Alpha virt. eigenvalues -- 0.08268 0.09644 0.10258 0.10813 0.11295 Alpha virt. eigenvalues -- 0.11501 0.11769 0.11898 0.12563 0.12789 Alpha virt. eigenvalues -- 0.13649 0.14352 0.14600 0.15150 0.15232 Alpha virt. eigenvalues -- 0.15524 0.16157 0.16526 0.16824 0.17819 Alpha virt. eigenvalues -- 0.18150 0.19160 0.19926 0.20137 0.20940 Alpha virt. eigenvalues -- 0.21389 0.21756 0.22153 0.22400 0.22429 Alpha virt. eigenvalues -- 0.23307 0.24154 0.24453 0.25298 0.25346 Alpha virt. eigenvalues -- 0.25540 0.26518 0.26812 0.27588 0.28193 Alpha virt. eigenvalues -- 0.28551 0.29093 0.29830 0.30114 0.31033 Alpha virt. eigenvalues -- 0.31575 0.31839 0.32629 0.32937 0.33300 Alpha virt. eigenvalues -- 0.33912 0.34410 0.34553 0.34970 0.35435 Alpha virt. eigenvalues -- 0.36079 0.36431 0.37001 0.37889 0.38151 Alpha virt. eigenvalues -- 0.38382 0.38863 0.38962 0.39704 0.40589 Alpha virt. eigenvalues -- 0.40898 0.41291 0.41408 0.42100 0.42508 Alpha virt. eigenvalues -- 0.42903 0.43255 0.43766 0.44025 0.44525 Alpha virt. eigenvalues -- 0.45078 0.45997 0.46131 0.46963 0.47384 Alpha virt. eigenvalues -- 0.47861 0.48335 0.48564 0.48994 0.49828 Alpha virt. eigenvalues -- 0.49929 0.51068 0.51527 0.51955 0.52800 Alpha virt. eigenvalues -- 0.53482 0.54005 0.54252 0.54784 0.55391 Alpha virt. eigenvalues -- 0.56065 0.56291 0.57844 0.58032 0.58404 Alpha virt. eigenvalues -- 0.59431 0.59790 0.60642 0.61635 0.62292 Alpha virt. eigenvalues -- 0.62966 0.63017 0.63705 0.64342 0.64665 Alpha virt. eigenvalues -- 0.66873 0.67453 0.68047 0.68981 0.70020 Alpha virt. eigenvalues -- 0.70213 0.71019 0.71766 0.72583 0.72900 Alpha virt. eigenvalues -- 0.73912 0.74391 0.75620 0.75782 0.76864 Alpha virt. eigenvalues -- 0.77149 0.77679 0.78489 0.78736 0.79438 Alpha virt. eigenvalues -- 0.80479 0.80830 0.82241 0.82585 0.82919 Alpha virt. eigenvalues -- 0.83217 0.83659 0.84125 0.85263 0.86030 Alpha virt. eigenvalues -- 0.86307 0.87387 0.87780 0.88086 0.88847 Alpha virt. eigenvalues -- 0.89186 0.90073 0.90391 0.91184 0.91286 Alpha virt. eigenvalues -- 0.92109 0.93466 0.93902 0.94549 0.95090 Alpha virt. eigenvalues -- 0.95133 0.96345 0.96425 0.97287 0.98507 Alpha virt. eigenvalues -- 0.99149 0.99265 1.00144 1.00684 1.01000 Alpha virt. eigenvalues -- 1.02060 1.02799 1.03372 1.03633 1.04281 Alpha virt. eigenvalues -- 1.05587 1.05737 1.06025 1.06821 1.07405 Alpha virt. eigenvalues -- 1.07732 1.08150 1.10104 1.10826 1.11149 Alpha virt. eigenvalues -- 1.11741 1.12101 1.12778 1.13854 1.14472 Alpha virt. eigenvalues -- 1.14856 1.15695 1.16767 1.17701 1.18391 Alpha virt. eigenvalues -- 1.19298 1.20072 1.20669 1.20985 1.21995 Alpha virt. eigenvalues -- 1.22806 1.23444 1.24376 1.24747 1.25161 Alpha virt. eigenvalues -- 1.26712 1.27482 1.28079 1.28647 1.29150 Alpha virt. eigenvalues -- 1.31020 1.31539 1.31816 1.32748 1.33153 Alpha virt. eigenvalues -- 1.34151 1.35322 1.36321 1.37851 1.38014 Alpha virt. eigenvalues -- 1.38762 1.39436 1.40432 1.41385 1.42431 Alpha virt. eigenvalues -- 1.42857 1.43592 1.44831 1.46473 1.46738 Alpha virt. eigenvalues -- 1.47562 1.48220 1.48962 1.50246 1.50606 Alpha virt. eigenvalues -- 1.50995 1.51539 1.52461 1.53350 1.54108 Alpha virt. eigenvalues -- 1.54532 1.55371 1.55468 1.56265 1.57194 Alpha virt. eigenvalues -- 1.57564 1.58104 1.58783 1.59439 1.60484 Alpha virt. eigenvalues -- 1.61185 1.62235 1.62705 1.63484 1.64397 Alpha virt. eigenvalues -- 1.65162 1.65506 1.66461 1.67049 1.68258 Alpha virt. eigenvalues -- 1.69335 1.69417 1.70105 1.71302 1.72754 Alpha virt. eigenvalues -- 1.73471 1.74350 1.75109 1.75829 1.76722 Alpha virt. eigenvalues -- 1.77438 1.77590 1.79116 1.79731 1.80843 Alpha virt. eigenvalues -- 1.81858 1.82830 1.83781 1.84602 1.85049 Alpha virt. eigenvalues -- 1.85620 1.86424 1.87418 1.88387 1.89162 Alpha virt. eigenvalues -- 1.89811 1.91353 1.92534 1.92953 1.94267 Alpha virt. eigenvalues -- 1.96481 1.96902 1.99137 1.99590 2.01234 Alpha virt. eigenvalues -- 2.02006 2.03556 2.04952 2.05121 2.05897 Alpha virt. eigenvalues -- 2.07222 2.08307 2.09616 2.10698 2.10901 Alpha virt. eigenvalues -- 2.11555 2.12101 2.13377 2.13786 2.13970 Alpha virt. eigenvalues -- 2.15189 2.16034 2.16996 2.18024 2.18699 Alpha virt. eigenvalues -- 2.19855 2.19975 2.22061 2.24135 2.24313 Alpha virt. eigenvalues -- 2.24958 2.26168 2.27117 2.28821 2.29587 Alpha virt. eigenvalues -- 2.31344 2.33304 2.33594 2.33978 2.35459 Alpha virt. eigenvalues -- 2.37128 2.38461 2.40393 2.41452 2.42000 Alpha virt. eigenvalues -- 2.43785 2.44333 2.46872 2.47467 2.49432 Alpha virt. eigenvalues -- 2.49914 2.50905 2.52225 2.52866 2.55905 Alpha virt. eigenvalues -- 2.56564 2.57399 2.58146 2.60992 2.63995 Alpha virt. eigenvalues -- 2.64722 2.67513 2.68344 2.72427 2.73543 Alpha virt. eigenvalues -- 2.74995 2.76051 2.78210 2.80353 2.81803 Alpha virt. eigenvalues -- 2.83146 2.84997 2.86569 2.88575 2.89951 Alpha virt. eigenvalues -- 2.90897 2.93255 2.95007 2.96552 2.97271 Alpha virt. eigenvalues -- 3.00972 3.02296 3.04935 3.06956 3.08897 Alpha virt. eigenvalues -- 3.11602 3.14280 3.14867 3.17068 3.20684 Alpha virt. eigenvalues -- 3.21479 3.22077 3.24951 3.25910 3.27424 Alpha virt. eigenvalues -- 3.29446 3.32302 3.32589 3.35244 3.36513 Alpha virt. eigenvalues -- 3.38747 3.38953 3.40669 3.42446 3.42961 Alpha virt. eigenvalues -- 3.44158 3.45054 3.45536 3.47063 3.49772 Alpha virt. eigenvalues -- 3.50296 3.51509 3.52062 3.53325 3.54362 Alpha virt. eigenvalues -- 3.55684 3.57006 3.58192 3.58762 3.59555 Alpha virt. eigenvalues -- 3.61688 3.63185 3.64720 3.67064 3.67758 Alpha virt. eigenvalues -- 3.68801 3.69416 3.71074 3.72647 3.73299 Alpha virt. eigenvalues -- 3.74504 3.76261 3.76888 3.78253 3.79178 Alpha virt. eigenvalues -- 3.81326 3.81686 3.82764 3.84355 3.85856 Alpha virt. eigenvalues -- 3.87520 3.89525 3.90535 3.92472 3.94796 Alpha virt. eigenvalues -- 3.96439 3.96968 3.98032 4.01475 4.01613 Alpha virt. eigenvalues -- 4.03343 4.04066 4.05131 4.05342 4.06092 Alpha virt. eigenvalues -- 4.07806 4.08972 4.11265 4.12200 4.12825 Alpha virt. eigenvalues -- 4.13311 4.15508 4.17500 4.17954 4.18772 Alpha virt. eigenvalues -- 4.20601 4.21186 4.24799 4.25360 4.26816 Alpha virt. eigenvalues -- 4.27237 4.27643 4.30928 4.33927 4.34579 Alpha virt. eigenvalues -- 4.36015 4.38091 4.38826 4.39681 4.42085 Alpha virt. eigenvalues -- 4.43296 4.45983 4.47138 4.48655 4.50190 Alpha virt. eigenvalues -- 4.51697 4.52315 4.53593 4.55829 4.57919 Alpha virt. eigenvalues -- 4.58315 4.59859 4.60864 4.62058 4.63722 Alpha virt. eigenvalues -- 4.64375 4.65899 4.66715 4.67420 4.68567 Alpha virt. eigenvalues -- 4.72383 4.74390 4.75543 4.76975 4.80141 Alpha virt. eigenvalues -- 4.81511 4.83132 4.84522 4.85995 4.89834 Alpha virt. eigenvalues -- 4.92718 4.94209 4.94462 4.95545 4.98037 Alpha virt. eigenvalues -- 4.99461 5.00644 5.03198 5.04241 5.04441 Alpha virt. eigenvalues -- 5.06595 5.08581 5.09941 5.11622 5.13325 Alpha virt. eigenvalues -- 5.16092 5.16470 5.17190 5.18236 5.19440 Alpha virt. eigenvalues -- 5.20566 5.21867 5.22657 5.24418 5.24781 Alpha virt. eigenvalues -- 5.26517 5.30028 5.33168 5.35537 5.36423 Alpha virt. eigenvalues -- 5.39603 5.42231 5.43572 5.44467 5.47956 Alpha virt. eigenvalues -- 5.50272 5.52767 5.54056 5.57494 5.58383 Alpha virt. eigenvalues -- 5.62922 5.64187 5.65160 5.66998 5.72718 Alpha virt. eigenvalues -- 5.75420 5.78434 5.83027 5.86599 5.88355 Alpha virt. eigenvalues -- 5.91780 5.93882 5.95957 5.96296 5.98523 Alpha virt. eigenvalues -- 5.99868 6.02082 6.05408 6.07490 6.08599 Alpha virt. eigenvalues -- 6.20055 6.20435 6.21998 6.25524 6.28646 Alpha virt. eigenvalues -- 6.29007 6.32190 6.33067 6.41997 6.42027 Alpha virt. eigenvalues -- 6.44611 6.49329 6.50688 6.51442 6.52264 Alpha virt. eigenvalues -- 6.55153 6.58066 6.60041 6.62583 6.64912 Alpha virt. eigenvalues -- 6.66211 6.69476 6.70094 6.71492 6.75837 Alpha virt. eigenvalues -- 6.78756 6.79101 6.85657 6.87375 6.89585 Alpha virt. eigenvalues -- 6.94527 6.96776 6.98759 6.99934 7.02145 Alpha virt. eigenvalues -- 7.07472 7.10834 7.14224 7.18439 7.20737 Alpha virt. eigenvalues -- 7.22176 7.27181 7.29090 7.30919 7.38634 Alpha virt. eigenvalues -- 7.41299 7.45618 7.53773 7.58598 7.75435 Alpha virt. eigenvalues -- 7.83289 7.90743 7.96909 8.19310 8.31362 Alpha virt. eigenvalues -- 8.37576 13.45996 15.17150 15.20904 15.68411 Alpha virt. eigenvalues -- 17.37847 17.49915 17.90699 18.24890 18.93646 Beta occ. eigenvalues -- -19.36547 -19.32291 -19.32013 -19.30655 -10.35926 Beta occ. eigenvalues -- -10.35721 -10.29731 -10.29633 -10.27879 -1.28195 Beta occ. eigenvalues -- -1.24705 -1.03753 -0.96347 -0.88472 -0.85313 Beta occ. eigenvalues -- -0.78725 -0.72932 -0.68010 -0.64834 -0.60577 Beta occ. eigenvalues -- -0.60298 -0.58014 -0.55097 -0.54140 -0.52097 Beta occ. eigenvalues -- -0.51411 -0.49994 -0.48661 -0.48344 -0.44991 Beta occ. eigenvalues -- -0.44384 -0.43541 -0.42352 -0.41370 -0.36031 Beta occ. eigenvalues -- -0.34759 Beta virt. eigenvalues -- -0.03281 0.02949 0.03368 0.03755 0.04179 Beta virt. eigenvalues -- 0.05390 0.05584 0.05787 0.06536 0.07112 Beta virt. eigenvalues -- 0.07641 0.08319 0.09675 0.10340 0.10823 Beta virt. eigenvalues -- 0.11336 0.11675 0.11822 0.11912 0.12617 Beta virt. eigenvalues -- 0.12817 0.13699 0.14451 0.14630 0.15245 Beta virt. eigenvalues -- 0.15279 0.15580 0.16180 0.16544 0.16887 Beta virt. eigenvalues -- 0.17978 0.18274 0.19247 0.20063 0.20176 Beta virt. eigenvalues -- 0.21141 0.21445 0.21824 0.22178 0.22442 Beta virt. eigenvalues -- 0.22903 0.23676 0.24197 0.24498 0.25333 Beta virt. eigenvalues -- 0.25377 0.25621 0.26807 0.26926 0.27683 Beta virt. eigenvalues -- 0.28203 0.28715 0.29326 0.29848 0.30220 Beta virt. eigenvalues -- 0.31076 0.31773 0.31895 0.32677 0.32947 Beta virt. eigenvalues -- 0.33396 0.33965 0.34479 0.34587 0.35032 Beta virt. eigenvalues -- 0.35447 0.36092 0.36466 0.37036 0.37926 Beta virt. eigenvalues -- 0.38169 0.38430 0.38879 0.39027 0.39730 Beta virt. eigenvalues -- 0.40622 0.40922 0.41294 0.41449 0.42139 Beta virt. eigenvalues -- 0.42526 0.42923 0.43318 0.43820 0.44052 Beta virt. eigenvalues -- 0.44545 0.45112 0.46015 0.46144 0.47002 Beta virt. eigenvalues -- 0.47467 0.47908 0.48375 0.48598 0.49026 Beta virt. eigenvalues -- 0.49832 0.49943 0.51086 0.51565 0.51968 Beta virt. eigenvalues -- 0.52863 0.53554 0.54010 0.54321 0.54829 Beta virt. eigenvalues -- 0.55410 0.56064 0.56307 0.57850 0.58096 Beta virt. eigenvalues -- 0.58484 0.59484 0.59824 0.60732 0.61720 Beta virt. eigenvalues -- 0.62319 0.62968 0.63060 0.63729 0.64378 Beta virt. eigenvalues -- 0.64718 0.66979 0.67466 0.68103 0.69240 Beta virt. eigenvalues -- 0.70084 0.70265 0.71041 0.71834 0.72668 Beta virt. eigenvalues -- 0.72926 0.73951 0.74487 0.75684 0.75870 Beta virt. eigenvalues -- 0.76874 0.77344 0.77990 0.78519 0.78760 Beta virt. eigenvalues -- 0.79590 0.80595 0.80914 0.82532 0.82716 Beta virt. eigenvalues -- 0.83076 0.83314 0.83738 0.84216 0.85344 Beta virt. eigenvalues -- 0.86093 0.86343 0.87440 0.87839 0.88112 Beta virt. eigenvalues -- 0.88940 0.89280 0.90222 0.90461 0.91235 Beta virt. eigenvalues -- 0.91316 0.92158 0.93589 0.93925 0.94610 Beta virt. eigenvalues -- 0.95120 0.95237 0.96395 0.96490 0.97327 Beta virt. eigenvalues -- 0.98601 0.99198 0.99438 1.00229 1.00715 Beta virt. eigenvalues -- 1.01110 1.02127 1.02911 1.03383 1.03663 Beta virt. eigenvalues -- 1.04410 1.05676 1.05816 1.06085 1.06867 Beta virt. eigenvalues -- 1.07456 1.07792 1.08261 1.10120 1.10867 Beta virt. eigenvalues -- 1.11197 1.11750 1.12154 1.12830 1.13867 Beta virt. eigenvalues -- 1.14545 1.14886 1.15729 1.16805 1.17738 Beta virt. eigenvalues -- 1.18444 1.19333 1.20088 1.20694 1.21028 Beta virt. eigenvalues -- 1.22064 1.22956 1.23518 1.24422 1.24828 Beta virt. eigenvalues -- 1.25212 1.26804 1.27500 1.28133 1.28672 Beta virt. eigenvalues -- 1.29198 1.31059 1.31588 1.31844 1.32771 Beta virt. eigenvalues -- 1.33206 1.34342 1.35385 1.36350 1.37999 Beta virt. eigenvalues -- 1.38205 1.39034 1.39465 1.40566 1.41439 Beta virt. eigenvalues -- 1.42535 1.42889 1.43632 1.45220 1.46650 Beta virt. eigenvalues -- 1.46847 1.47624 1.48251 1.49181 1.50304 Beta virt. eigenvalues -- 1.50677 1.51078 1.51569 1.52616 1.53403 Beta virt. eigenvalues -- 1.54154 1.54555 1.55457 1.55546 1.56293 Beta virt. eigenvalues -- 1.57300 1.57629 1.58125 1.58894 1.59549 Beta virt. eigenvalues -- 1.60565 1.61248 1.62276 1.62761 1.63510 Beta virt. eigenvalues -- 1.64412 1.65200 1.65619 1.66541 1.67076 Beta virt. eigenvalues -- 1.68302 1.69458 1.69507 1.70150 1.71382 Beta virt. eigenvalues -- 1.72870 1.73574 1.74410 1.75130 1.75890 Beta virt. eigenvalues -- 1.76780 1.77525 1.77637 1.79197 1.79764 Beta virt. eigenvalues -- 1.80948 1.81904 1.82917 1.83842 1.84734 Beta virt. eigenvalues -- 1.85146 1.85674 1.86513 1.87662 1.88451 Beta virt. eigenvalues -- 1.89250 1.89858 1.91470 1.92612 1.93073 Beta virt. eigenvalues -- 1.94441 1.96522 1.96997 1.99228 1.99890 Beta virt. eigenvalues -- 2.01487 2.02131 2.03715 2.05274 2.05342 Beta virt. eigenvalues -- 2.06087 2.07450 2.08560 2.10012 2.10904 Beta virt. eigenvalues -- 2.11489 2.11700 2.12565 2.13476 2.14074 Beta virt. eigenvalues -- 2.14291 2.15232 2.16543 2.17370 2.18374 Beta virt. eigenvalues -- 2.19018 2.20151 2.20385 2.22584 2.24425 Beta virt. eigenvalues -- 2.24635 2.25293 2.26447 2.27509 2.28936 Beta virt. eigenvalues -- 2.30248 2.31541 2.33561 2.33752 2.34409 Beta virt. eigenvalues -- 2.35655 2.37305 2.38858 2.40504 2.41626 Beta virt. eigenvalues -- 2.42140 2.43927 2.44441 2.47185 2.47814 Beta virt. eigenvalues -- 2.49535 2.50027 2.51159 2.52435 2.53186 Beta virt. eigenvalues -- 2.56147 2.57040 2.57581 2.58338 2.61134 Beta virt. eigenvalues -- 2.64134 2.65059 2.67780 2.68611 2.72692 Beta virt. eigenvalues -- 2.73726 2.75171 2.76306 2.78322 2.80507 Beta virt. eigenvalues -- 2.82186 2.83297 2.85221 2.86775 2.88803 Beta virt. eigenvalues -- 2.90175 2.91220 2.93452 2.95241 2.96691 Beta virt. eigenvalues -- 2.97559 3.01280 3.02456 3.05087 3.07112 Beta virt. eigenvalues -- 3.09038 3.11890 3.14354 3.14989 3.17348 Beta virt. eigenvalues -- 3.20946 3.21707 3.22313 3.25143 3.26092 Beta virt. eigenvalues -- 3.27637 3.29564 3.32583 3.33069 3.35408 Beta virt. eigenvalues -- 3.36638 3.38997 3.39214 3.41054 3.42501 Beta virt. eigenvalues -- 3.43110 3.44281 3.45109 3.45599 3.47141 Beta virt. eigenvalues -- 3.49825 3.50371 3.51560 3.52134 3.53483 Beta virt. eigenvalues -- 3.54405 3.55881 3.57054 3.58250 3.58785 Beta virt. eigenvalues -- 3.59620 3.61808 3.63282 3.64754 3.67187 Beta virt. eigenvalues -- 3.67847 3.68877 3.69459 3.71082 3.72707 Beta virt. eigenvalues -- 3.73345 3.74532 3.76347 3.76982 3.78280 Beta virt. eigenvalues -- 3.79286 3.81378 3.81724 3.82870 3.84446 Beta virt. eigenvalues -- 3.85907 3.87581 3.89600 3.90573 3.92566 Beta virt. eigenvalues -- 3.94856 3.96487 3.97038 3.98108 4.01572 Beta virt. eigenvalues -- 4.01795 4.03399 4.04087 4.05228 4.05424 Beta virt. eigenvalues -- 4.06184 4.07870 4.09076 4.11418 4.12289 Beta virt. eigenvalues -- 4.12875 4.13455 4.15557 4.17563 4.17981 Beta virt. eigenvalues -- 4.18906 4.20678 4.21261 4.24929 4.25508 Beta virt. eigenvalues -- 4.26966 4.27401 4.27761 4.30988 4.34001 Beta virt. eigenvalues -- 4.35155 4.36189 4.38200 4.39720 4.40049 Beta virt. eigenvalues -- 4.42155 4.43501 4.46212 4.47615 4.48851 Beta virt. eigenvalues -- 4.50277 4.52156 4.52574 4.54866 4.56079 Beta virt. eigenvalues -- 4.58093 4.58562 4.60085 4.61170 4.62273 Beta virt. eigenvalues -- 4.63817 4.64398 4.66118 4.66899 4.67494 Beta virt. eigenvalues -- 4.68651 4.72609 4.74577 4.75845 4.77208 Beta virt. eigenvalues -- 4.80484 4.81592 4.83426 4.84763 4.86302 Beta virt. eigenvalues -- 4.89973 4.92953 4.94331 4.94561 4.96009 Beta virt. eigenvalues -- 4.98083 4.99577 5.00714 5.03240 5.04349 Beta virt. eigenvalues -- 5.04531 5.06634 5.08621 5.10005 5.11743 Beta virt. eigenvalues -- 5.13394 5.16171 5.16508 5.17248 5.18334 Beta virt. eigenvalues -- 5.19563 5.20625 5.21889 5.22688 5.24499 Beta virt. eigenvalues -- 5.24882 5.26550 5.30070 5.33196 5.35652 Beta virt. eigenvalues -- 5.36468 5.39704 5.42258 5.43603 5.44486 Beta virt. eigenvalues -- 5.47968 5.50340 5.52846 5.54116 5.57538 Beta virt. eigenvalues -- 5.58433 5.62993 5.64434 5.65314 5.67044 Beta virt. eigenvalues -- 5.72774 5.75477 5.78900 5.83491 5.87106 Beta virt. eigenvalues -- 5.88428 5.91970 5.93916 5.96184 5.97718 Beta virt. eigenvalues -- 5.98694 6.00250 6.02850 6.05885 6.07767 Beta virt. eigenvalues -- 6.09109 6.20315 6.24066 6.24229 6.27345 Beta virt. eigenvalues -- 6.29464 6.30413 6.32387 6.34054 6.42299 Beta virt. eigenvalues -- 6.44086 6.44921 6.49690 6.51482 6.51856 Beta virt. eigenvalues -- 6.53410 6.55734 6.58383 6.61009 6.63974 Beta virt. eigenvalues -- 6.65780 6.67145 6.69728 6.70513 6.73250 Beta virt. eigenvalues -- 6.76402 6.83076 6.83980 6.86048 6.87739 Beta virt. eigenvalues -- 6.90003 6.95631 6.97267 7.00123 7.00896 Beta virt. eigenvalues -- 7.04059 7.09090 7.10906 7.15660 7.20630 Beta virt. eigenvalues -- 7.22268 7.23884 7.27610 7.30615 7.32636 Beta virt. eigenvalues -- 7.38788 7.42718 7.47591 7.55014 7.58645 Beta virt. eigenvalues -- 7.75545 7.84181 7.90794 7.98098 8.19336 Beta virt. eigenvalues -- 8.32336 8.37625 13.48840 15.17885 15.21586 Beta virt. eigenvalues -- 15.68426 17.37849 17.49924 17.90716 18.24907 Beta virt. eigenvalues -- 18.93644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377942 0.362822 -0.030533 -0.016118 0.051572 0.020130 2 C 0.362822 6.324049 0.361687 0.531494 -0.463068 -0.270823 3 H -0.030533 0.361687 0.451617 -0.012292 -0.054641 -0.010167 4 H -0.016118 0.531494 -0.012292 0.419649 -0.124001 -0.066305 5 C 0.051572 -0.463068 -0.054641 -0.124001 6.561752 0.576994 6 H 0.020130 -0.270823 -0.010167 -0.066305 0.576994 0.753994 7 C -0.014979 0.176446 -0.035868 0.035792 -0.467855 -0.319828 8 H -0.008504 0.033228 0.004034 0.008610 -0.204714 -0.051327 9 C 0.009074 -0.081811 -0.021848 -0.011068 0.088866 0.046941 10 H 0.000395 0.000732 -0.001751 0.000471 -0.033643 -0.002502 11 H 0.003676 -0.023472 -0.004707 -0.004816 0.009479 0.010325 12 C 0.003660 0.009244 -0.000506 -0.002078 -0.068165 0.003531 13 H 0.000363 -0.002075 0.000189 -0.000453 0.014322 0.001659 14 H 0.000071 -0.000122 -0.000094 -0.000060 0.003302 0.000988 15 H 0.000089 0.000215 -0.000220 -0.000059 0.000100 -0.000213 16 O -0.006107 0.134628 0.026934 0.015725 -0.206043 -0.072562 17 O -0.002555 0.009483 0.005677 -0.000046 -0.156328 0.063733 18 O 0.001803 0.003513 0.008874 -0.002536 0.077591 0.022448 19 O -0.002662 -0.012904 -0.000044 -0.000762 -0.035714 -0.017766 20 H -0.000419 0.000157 -0.000326 0.000483 0.039375 0.008644 7 8 9 10 11 12 1 H -0.014979 -0.008504 0.009074 0.000395 0.003676 0.003660 2 C 0.176446 0.033228 -0.081811 0.000732 -0.023472 0.009244 3 H -0.035868 0.004034 -0.021848 -0.001751 -0.004707 -0.000506 4 H 0.035792 0.008610 -0.011068 0.000471 -0.004816 -0.002078 5 C -0.467855 -0.204714 0.088866 -0.033643 0.009479 -0.068165 6 H -0.319828 -0.051327 0.046941 -0.002502 0.010325 0.003531 7 C 5.997799 0.438951 -0.235687 -0.057047 -0.002994 0.022540 8 H 0.438951 0.514631 -0.084317 0.004400 -0.005374 -0.003472 9 C -0.235687 -0.084317 5.945235 0.515336 0.315854 -0.082566 10 H -0.057047 0.004400 0.515336 0.511709 -0.054943 -0.027828 11 H -0.002994 -0.005374 0.315854 -0.054943 0.427876 -0.039430 12 C 0.022540 -0.003472 -0.082566 -0.027828 -0.039430 6.040254 13 H -0.013072 -0.018455 0.034812 -0.002125 -0.000099 0.371230 14 H -0.018790 0.000357 0.013186 -0.011741 0.008220 0.373439 15 H -0.008062 -0.002206 -0.021247 0.010917 -0.017061 0.422073 16 O 0.067846 0.005776 0.014097 -0.016852 0.018479 0.002250 17 O -0.008370 0.000225 -0.004807 0.000877 -0.001926 -0.003008 18 O -0.231941 -0.051877 0.059132 0.000468 -0.006547 0.007358 19 O -0.069583 0.047811 -0.020856 -0.005598 -0.000906 0.003475 20 H -0.033223 -0.001081 0.001399 -0.000508 0.000361 -0.000604 13 14 15 16 17 18 1 H 0.000363 0.000071 0.000089 -0.006107 -0.002555 0.001803 2 C -0.002075 -0.000122 0.000215 0.134628 0.009483 0.003513 3 H 0.000189 -0.000094 -0.000220 0.026934 0.005677 0.008874 4 H -0.000453 -0.000060 -0.000059 0.015725 -0.000046 -0.002536 5 C 0.014322 0.003302 0.000100 -0.206043 -0.156328 0.077591 6 H 0.001659 0.000988 -0.000213 -0.072562 0.063733 0.022448 7 C -0.013072 -0.018790 -0.008062 0.067846 -0.008370 -0.231941 8 H -0.018455 0.000357 -0.002206 0.005776 0.000225 -0.051877 9 C 0.034812 0.013186 -0.021247 0.014097 -0.004807 0.059132 10 H -0.002125 -0.011741 0.010917 -0.016852 0.000877 0.000468 11 H -0.000099 0.008220 -0.017061 0.018479 -0.001926 -0.006547 12 C 0.371230 0.373439 0.422073 0.002250 -0.003008 0.007358 13 H 0.363104 0.003475 0.006177 -0.000099 -0.000178 -0.005020 14 H 0.003475 0.347127 -0.015603 0.001197 -0.000038 -0.012272 15 H 0.006177 -0.015603 0.376842 -0.001359 -0.000241 0.004973 16 O -0.000099 0.001197 -0.001359 8.582170 -0.341297 0.000674 17 O -0.000178 -0.000038 -0.000241 -0.341297 8.873620 -0.000422 18 O -0.005020 -0.012272 0.004973 0.000674 -0.000422 8.840816 19 O -0.003468 0.001227 -0.000677 0.004966 0.001045 -0.190985 20 H -0.000292 0.000224 0.000182 -0.003300 -0.002299 0.034704 19 20 1 H -0.002662 -0.000419 2 C -0.012904 0.000157 3 H -0.000044 -0.000326 4 H -0.000762 0.000483 5 C -0.035714 0.039375 6 H -0.017766 0.008644 7 C -0.069583 -0.033223 8 H 0.047811 -0.001081 9 C -0.020856 0.001399 10 H -0.005598 -0.000508 11 H -0.000906 0.000361 12 C 0.003475 -0.000604 13 H -0.003468 -0.000292 14 H 0.001227 0.000224 15 H -0.000677 0.000182 16 O 0.004966 -0.003300 17 O 0.001045 -0.002299 18 O -0.190985 0.034704 19 O 8.465981 0.157963 20 H 0.157963 0.627771 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003469 0.011624 0.002070 0.002894 -0.009921 -0.004501 2 C 0.011624 -0.029294 -0.006481 -0.010912 0.036218 0.016198 3 H 0.002070 -0.006481 -0.000783 -0.001902 0.004921 0.003138 4 H 0.002894 -0.010912 -0.001902 -0.003344 0.010935 -0.000683 5 C -0.009921 0.036218 0.004921 0.010935 0.006140 0.040841 6 H -0.004501 0.016198 0.003138 -0.000683 0.040841 0.041505 7 C 0.003200 -0.009002 -0.003229 0.000486 -0.075075 -0.046219 8 H 0.000212 -0.001556 -0.000407 0.000839 -0.018929 -0.011413 9 C -0.001571 0.013612 0.002445 0.001465 -0.012474 -0.010960 10 H -0.000172 0.002655 0.000359 0.000285 -0.004807 -0.001982 11 H -0.000446 0.000755 0.001117 0.000015 0.007313 0.001733 12 C -0.000104 0.001355 0.000122 0.000127 -0.004891 -0.001263 13 H -0.000128 0.000313 0.000112 0.000083 0.001125 -0.000014 14 H -0.000001 0.000041 -0.000006 0.000013 -0.000342 -0.000133 15 H 0.000035 0.000019 -0.000029 -0.000028 -0.000539 -0.000001 16 O 0.001418 -0.020902 0.000517 -0.012101 0.006534 -0.022914 17 O 0.000155 0.002394 -0.001670 0.008564 -0.001504 0.005801 18 O 0.000223 -0.001447 -0.000208 -0.000160 0.000864 0.001480 19 O -0.000187 0.001601 0.000176 0.000226 0.001905 -0.003485 20 H 0.000045 -0.000376 -0.000042 -0.000021 -0.001827 0.000603 7 8 9 10 11 12 1 H 0.003200 0.000212 -0.001571 -0.000172 -0.000446 -0.000104 2 C -0.009002 -0.001556 0.013612 0.002655 0.000755 0.001355 3 H -0.003229 -0.000407 0.002445 0.000359 0.001117 0.000122 4 H 0.000486 0.000839 0.001465 0.000285 0.000015 0.000127 5 C -0.075075 -0.018929 -0.012474 -0.004807 0.007313 -0.004891 6 H -0.046219 -0.011413 -0.010960 -0.001982 0.001733 -0.001263 7 C 0.047196 0.017144 0.033215 0.010057 -0.004270 0.005406 8 H 0.017144 0.010077 0.002791 0.001162 -0.003796 0.002558 9 C 0.033215 0.002791 -0.011254 -0.006442 -0.007610 -0.002944 10 H 0.010057 0.001162 -0.006442 0.000136 -0.005055 0.002476 11 H -0.004270 -0.003796 -0.007610 -0.005055 0.019160 -0.009166 12 C 0.005406 0.002558 -0.002944 0.002476 -0.009166 0.007015 13 H -0.001836 -0.000674 0.001780 -0.000361 0.002912 -0.004259 14 H 0.000927 0.000268 -0.000418 0.000249 -0.000054 -0.000494 15 H -0.000087 0.000009 -0.001739 0.000533 -0.002461 0.004083 16 O 0.033274 0.002793 0.002280 -0.000749 0.000273 0.000349 17 O -0.006937 0.000002 -0.001728 0.000401 -0.000312 -0.000118 18 O -0.003496 -0.000579 0.001813 -0.000058 0.000614 -0.000047 19 O 0.004232 -0.000257 -0.002388 -0.000315 -0.000083 -0.000330 20 H -0.000427 0.000201 0.000847 0.000088 -0.000002 0.000111 13 14 15 16 17 18 1 H -0.000128 -0.000001 0.000035 0.001418 0.000155 0.000223 2 C 0.000313 0.000041 0.000019 -0.020902 0.002394 -0.001447 3 H 0.000112 -0.000006 -0.000029 0.000517 -0.001670 -0.000208 4 H 0.000083 0.000013 -0.000028 -0.012101 0.008564 -0.000160 5 C 0.001125 -0.000342 -0.000539 0.006534 -0.001504 0.000864 6 H -0.000014 -0.000133 -0.000001 -0.022914 0.005801 0.001480 7 C -0.001836 0.000927 -0.000087 0.033274 -0.006937 -0.003496 8 H -0.000674 0.000268 0.000009 0.002793 0.000002 -0.000579 9 C 0.001780 -0.000418 -0.001739 0.002280 -0.001728 0.001813 10 H -0.000361 0.000249 0.000533 -0.000749 0.000401 -0.000058 11 H 0.002912 -0.000054 -0.002461 0.000273 -0.000312 0.000614 12 C -0.004259 -0.000494 0.004083 0.000349 -0.000118 -0.000047 13 H 0.002112 0.000115 -0.001524 -0.000115 -0.000018 0.000161 14 H 0.000115 0.000009 -0.000069 0.000055 -0.000007 -0.000077 15 H -0.001524 -0.000069 0.001991 0.000028 -0.000010 -0.000018 16 O -0.000115 0.000055 0.000028 0.461703 -0.165969 0.001163 17 O -0.000018 -0.000007 -0.000010 -0.165969 0.869572 -0.000335 18 O 0.000161 -0.000077 -0.000018 0.001163 -0.000335 0.000427 19 O -0.000004 -0.000043 -0.000001 -0.001097 -0.000654 0.001073 20 H 0.000000 0.000010 0.000009 0.001051 -0.000107 -0.000773 19 20 1 H -0.000187 0.000045 2 C 0.001601 -0.000376 3 H 0.000176 -0.000042 4 H 0.000226 -0.000021 5 C 0.001905 -0.001827 6 H -0.003485 0.000603 7 C 0.004232 -0.000427 8 H -0.000257 0.000201 9 C -0.002388 0.000847 10 H -0.000315 0.000088 11 H -0.000083 -0.000002 12 C -0.000330 0.000111 13 H -0.000004 0.000000 14 H -0.000043 0.000010 15 H -0.000001 0.000009 16 O -0.001097 0.001051 17 O -0.000654 -0.000107 18 O 0.001073 -0.000773 19 O -0.001370 0.001194 20 H 0.001194 -0.000756 Mulliken charges and spin densities: 1 2 1 H 0.250279 0.001376 2 C -1.093424 0.006816 3 H 0.313985 0.000221 4 H 0.228368 -0.003218 5 C 0.390819 -0.013515 6 H 0.302105 0.007732 7 C 0.777925 0.004560 8 H 0.373304 0.000447 9 C -0.479724 0.000721 10 H 0.169234 -0.001538 11 H 0.368005 0.000639 12 C -1.031397 -0.000016 13 H 0.250007 -0.000222 14 H 0.305910 0.000043 15 H 0.245379 0.000201 16 O -0.227122 0.287589 17 O -0.433145 0.707521 18 O -0.560753 0.000621 19 O -0.320544 0.000193 20 H 0.170790 -0.000171 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.300791 0.005194 5 C 0.692924 -0.005783 7 C 1.151228 0.005007 9 C 0.057515 -0.000179 12 C -0.230101 0.000007 16 O -0.227122 0.287589 17 O -0.433145 0.707521 18 O -0.560753 0.000621 19 O -0.149754 0.000022 APT charges: 1 1 H 0.015112 2 C -0.017189 3 H 0.009567 4 H 0.013624 5 C 0.348030 6 H -0.016301 7 C 0.421487 8 H -0.037034 9 C 0.056140 10 H 0.002965 11 H -0.017333 12 C 0.063834 13 H -0.019599 14 H 0.005352 15 H -0.022340 16 O -0.318174 17 O -0.097824 18 O -0.325726 19 O -0.320196 20 H 0.255606 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.021113 5 C 0.331728 7 C 0.384453 9 C 0.041772 12 C 0.027246 16 O -0.318174 17 O -0.097824 18 O -0.325726 19 O -0.064589 Electronic spatial extent (au): = 1395.5673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7422 Y= -0.8315 Z= 1.8157 Tot= 2.1304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2701 YY= -50.3039 ZZ= -55.6130 XY= -3.6985 XZ= -4.5007 YZ= -2.1675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5411 YY= 5.4251 ZZ= 0.1160 XY= -3.6985 XZ= -4.5007 YZ= -2.1675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2561 YYY= 27.1480 ZZZ= -1.5258 XYY= -12.2267 XXY= -1.8287 XXZ= 7.5479 XZZ= 0.8164 YZZ= 1.9394 YYZ= -7.8925 XYZ= 0.6355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1031.2679 YYYY= -436.2438 ZZZZ= -260.3729 XXXY= 13.8539 XXXZ= -14.3081 YYYX= -11.3504 YYYZ= -10.5807 ZZZX= 7.3366 ZZZY= 1.3977 XXYY= -252.4518 XXZZ= -215.0809 YYZZ= -132.6981 XXYZ= -0.0833 YYXZ= -1.5273 ZZXY= 0.3498 N-N= 5.037311153279D+02 E-N=-2.174291544188D+03 KE= 4.950169107291D+02 Exact polarizability: 92.803 -3.985 82.635 1.390 -0.052 74.898 Approx polarizability: 89.929 -4.093 87.260 2.096 1.651 84.292 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00937 0.00334 0.00312 2 C(13) 0.00646 7.26113 2.59095 2.42205 3 H(1) -0.00020 -0.89906 -0.32081 -0.29989 4 H(1) -0.00030 -1.34881 -0.48129 -0.44992 5 C(13) -0.01026 -11.53641 -4.11648 -3.84813 6 H(1) 0.00255 11.37628 4.05934 3.79472 7 C(13) 0.00148 1.66592 0.59444 0.55569 8 H(1) -0.00028 -1.23305 -0.43998 -0.41130 9 C(13) -0.00034 -0.38066 -0.13583 -0.12697 10 H(1) 0.00001 0.04392 0.01567 0.01465 11 H(1) 0.00008 0.37944 0.13539 0.12657 12 C(13) 0.00013 0.15010 0.05356 0.05007 13 H(1) -0.00001 -0.05430 -0.01937 -0.01811 14 H(1) 0.00000 0.00823 0.00294 0.00275 15 H(1) 0.00000 -0.00637 -0.00227 -0.00212 16 O(17) 0.04048 -24.53697 -8.75540 -8.18465 17 O(17) 0.03962 -24.01933 -8.57070 -8.01199 18 O(17) 0.00028 -0.17206 -0.06140 -0.05739 19 O(17) 0.00008 -0.04561 -0.01627 -0.01521 20 H(1) 0.00000 0.00997 0.00356 0.00333 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002052 -0.003042 0.005094 2 Atom -0.006521 -0.004788 0.011310 3 Atom -0.003952 0.003193 0.000759 4 Atom -0.004859 -0.004730 0.009588 5 Atom 0.000147 -0.011981 0.011835 6 Atom -0.004189 -0.006097 0.010286 7 Atom 0.008162 -0.005711 -0.002451 8 Atom 0.002092 -0.002340 0.000248 9 Atom 0.005695 -0.002304 -0.003391 10 Atom 0.006907 -0.002964 -0.003943 11 Atom 0.002936 -0.000401 -0.002534 12 Atom 0.002254 -0.001065 -0.001189 13 Atom 0.001340 -0.000735 -0.000605 14 Atom 0.001905 -0.000937 -0.000968 15 Atom 0.001347 -0.000534 -0.000813 16 Atom -0.637433 1.264470 -0.627037 17 Atom -1.133589 2.291505 -1.157916 18 Atom 0.005598 -0.003233 -0.002365 19 Atom 0.001916 0.000630 -0.002546 20 Atom 0.000185 0.001955 -0.002139 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000001 0.002893 -0.001613 2 Atom 0.007282 -0.007610 -0.017542 3 Atom -0.003122 0.002603 -0.006100 4 Atom -0.000063 -0.000620 -0.008118 5 Atom 0.001119 0.011523 -0.000354 6 Atom 0.004281 0.009212 0.010144 7 Atom -0.000065 0.006582 0.000228 8 Atom 0.000317 0.003516 0.000197 9 Atom -0.002383 0.001256 -0.000599 10 Atom -0.003517 -0.002496 0.000675 11 Atom -0.003934 0.001671 -0.001186 12 Atom -0.000661 0.000348 -0.000100 13 Atom -0.000463 0.000720 -0.000165 14 Atom -0.000048 0.000134 -0.000013 15 Atom -0.000746 0.000005 -0.000004 16 Atom 0.684828 -0.162843 -0.581161 17 Atom 1.223710 -0.364428 -1.109434 18 Atom 0.002958 0.004576 0.000567 19 Atom 0.004577 0.002244 0.001812 20 Atom 0.003290 0.001194 0.001380 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.987 -0.709 -0.663 -0.5589 0.7637 0.3231 1 H(1) Bbb -0.0026 -1.409 -0.503 -0.470 0.7647 0.6254 -0.1556 Bcc 0.0064 3.396 1.212 1.133 0.3209 -0.1601 0.9335 Baa -0.0166 -2.227 -0.795 -0.743 -0.2646 0.8473 0.4605 2 C(13) Bbb -0.0093 -1.244 -0.444 -0.415 0.9149 0.0696 0.3976 Bcc 0.0259 3.472 1.239 1.158 -0.3048 -0.5265 0.7936 Baa -0.0052 -2.768 -0.988 -0.923 0.9563 0.2037 -0.2097 3 H(1) Bbb -0.0042 -2.264 -0.808 -0.755 0.0313 0.6418 0.7663 Bcc 0.0094 5.032 1.795 1.678 -0.2906 0.7394 -0.6073 Baa -0.0084 -4.494 -1.603 -1.499 0.0877 0.9070 0.4118 4 H(1) Bbb -0.0048 -2.586 -0.923 -0.863 0.9957 -0.0921 -0.0090 Bcc 0.0133 7.080 2.526 2.362 -0.0298 -0.4109 0.9112 Baa -0.0122 -1.641 -0.586 -0.547 -0.1837 0.9776 0.1024 5 C(13) Bbb -0.0067 -0.897 -0.320 -0.299 0.8319 0.2101 -0.5136 Bcc 0.0189 2.538 0.906 0.847 0.5236 0.0092 0.8519 Baa -0.0109 -5.841 -2.084 -1.948 0.0387 0.8950 -0.4444 6 H(1) Bbb -0.0085 -4.558 -1.626 -1.520 0.9182 -0.2073 -0.3376 Bcc 0.0195 10.399 3.711 3.469 0.3942 0.3949 0.8298 Baa -0.0059 -0.791 -0.282 -0.264 0.2656 0.7852 -0.5594 7 C(13) Bbb -0.0054 -0.727 -0.259 -0.242 -0.3401 0.6193 0.7077 Bcc 0.0113 1.518 0.542 0.506 0.9021 0.0023 0.4315 Baa -0.0025 -1.321 -0.472 -0.441 -0.5941 0.3043 0.7446 8 H(1) Bbb -0.0023 -1.253 -0.447 -0.418 0.1470 0.9512 -0.2714 Bcc 0.0048 2.574 0.918 0.859 0.7908 0.0518 0.6098 Baa -0.0037 -0.492 -0.175 -0.164 -0.0373 0.3476 0.9369 9 C(13) Bbb -0.0029 -0.386 -0.138 -0.129 0.2971 0.8990 -0.3217 Bcc 0.0065 0.878 0.313 0.293 0.9541 -0.2663 0.1368 Baa -0.0045 -2.405 -0.858 -0.802 0.2661 0.1933 0.9444 10 H(1) Bbb -0.0041 -2.164 -0.772 -0.722 0.2410 0.9353 -0.2593 Bcc 0.0086 4.570 1.631 1.524 0.9334 -0.2965 -0.2023 Baa -0.0031 -1.643 -0.586 -0.548 0.2163 0.6429 0.7347 11 H(1) Bbb -0.0029 -1.574 -0.562 -0.525 -0.5451 -0.5448 0.6372 Bcc 0.0060 3.217 1.148 1.073 0.8100 -0.5383 0.2326 Baa -0.0012 -0.167 -0.060 -0.056 0.0148 0.5262 0.8502 12 C(13) Bbb -0.0012 -0.157 -0.056 -0.052 0.2125 0.8292 -0.5169 Bcc 0.0024 0.324 0.116 0.108 0.9771 -0.1883 0.0995 Baa -0.0009 -0.454 -0.162 -0.151 -0.1495 0.5599 0.8149 13 H(1) Bbb -0.0008 -0.441 -0.157 -0.147 0.3350 0.8041 -0.4911 Bcc 0.0017 0.895 0.319 0.299 0.9303 -0.1996 0.3078 Baa -0.0010 -0.521 -0.186 -0.174 -0.0403 0.2703 0.9619 14 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 0.0290 0.9626 -0.2693 Bcc 0.0019 1.020 0.364 0.340 0.9988 -0.0170 0.0467 Baa -0.0008 -0.434 -0.155 -0.145 0.0317 0.0984 0.9946 15 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.3275 0.9392 -0.1034 Bcc 0.0016 0.857 0.306 0.286 0.9443 -0.3290 0.0025 Baa -0.8650 62.589 22.333 20.877 0.8925 -0.3609 -0.2707 16 O(17) Bbb -0.7805 56.476 20.152 18.838 0.3418 0.1492 0.9279 Bcc 1.6455 -119.065 -42.485 -39.716 0.2945 0.9206 -0.2565 Baa -1.5274 110.521 39.437 36.866 0.9508 -0.2524 0.1799 17 O(17) Bbb -1.4835 107.343 38.303 35.806 -0.0968 0.3094 0.9460 Bcc 3.0109 -217.865 -77.740 -72.672 0.2944 0.9168 -0.2697 Baa -0.0049 0.357 0.128 0.119 -0.4570 0.5634 0.6883 18 O(17) Bbb -0.0035 0.252 0.090 0.084 0.0513 0.7892 -0.6120 Bcc 0.0084 -0.609 -0.217 -0.203 0.8880 0.2443 0.3896 Baa -0.0035 0.253 0.090 0.085 -0.5446 0.2526 0.7997 19 O(17) Bbb -0.0033 0.238 0.085 0.079 -0.4249 0.7390 -0.5228 Bcc 0.0068 -0.491 -0.175 -0.164 0.7231 0.6245 0.2952 Baa -0.0026 -1.411 -0.503 -0.471 -0.4000 0.0112 0.9164 20 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.6995 -0.6423 0.3132 Bcc 0.0049 2.639 0.942 0.880 0.5921 0.7664 0.2491 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0006 0.0007 5.4428 6.6131 8.7848 Low frequencies --- 44.8890 79.2304 83.2063 Diagonal vibrational polarizability: 32.4882462 71.6775127 18.4474598 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 -- 44.8777 79.2233 83.2021 Red. masses -- 4.6389 4.0910 2.5019 Frc consts -- 0.0055 0.0151 0.0102 IR Inten -- 3.6801 0.5161 0.3841 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.34 -0.06 0.13 -0.30 -0.16 -0.09 -0.08 -0.06 2 6 0.02 -0.18 -0.06 0.04 -0.11 -0.16 -0.09 0.01 -0.07 3 1 -0.07 -0.15 -0.22 -0.03 -0.07 -0.35 -0.16 0.01 -0.14 4 1 0.02 -0.12 0.03 0.05 -0.06 -0.07 -0.09 0.08 -0.08 5 6 0.01 -0.08 0.06 0.02 0.02 -0.01 -0.01 0.04 0.00 6 1 0.01 -0.12 0.15 0.05 -0.03 0.15 0.01 0.04 0.04 7 6 0.01 -0.05 0.05 0.02 0.02 -0.03 0.00 -0.01 0.06 8 1 0.01 0.04 0.05 0.02 0.03 -0.03 -0.04 0.01 0.07 9 6 0.05 -0.08 0.13 0.04 0.02 -0.02 -0.02 -0.06 0.13 10 1 -0.03 -0.23 0.14 0.19 0.13 -0.05 -0.19 -0.28 0.16 11 1 0.17 -0.07 0.28 -0.08 0.02 -0.16 0.14 -0.04 0.36 12 6 0.07 0.07 0.01 0.02 -0.10 0.20 0.01 0.10 -0.13 13 1 0.15 0.27 0.01 -0.15 -0.28 0.23 0.20 0.43 -0.14 14 1 -0.04 0.05 -0.17 0.13 -0.07 0.41 -0.13 0.03 -0.47 15 1 0.09 0.02 0.11 0.05 -0.04 0.15 -0.02 -0.03 0.04 16 8 -0.01 0.05 0.05 -0.02 0.23 -0.03 0.04 0.13 -0.03 17 8 0.07 0.32 0.03 -0.14 -0.12 0.18 -0.04 -0.14 0.02 18 8 -0.04 -0.08 -0.05 0.02 0.01 -0.05 0.05 -0.04 0.04 19 8 -0.16 -0.01 -0.18 0.00 0.04 -0.09 0.06 -0.01 0.00 20 1 -0.24 -0.16 -0.22 -0.03 -0.01 -0.10 0.10 -0.01 -0.04 4 5 6 A A A Frequencies -- 119.7782 181.0914 199.2278 Red. masses -- 5.3543 4.2328 1.3732 Frc consts -- 0.0453 0.0818 0.0321 IR Inten -- 2.4681 7.6309 0.8057 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.12 0.05 -0.18 0.38 0.03 -0.27 0.10 0.07 2 6 0.00 0.08 0.02 -0.04 0.16 0.02 -0.09 0.01 0.01 3 1 0.03 0.07 0.09 0.05 0.11 0.25 0.03 0.01 0.13 4 1 -0.01 0.08 -0.07 -0.05 0.13 -0.12 -0.09 -0.05 -0.18 5 6 0.07 0.06 0.04 0.02 0.01 -0.12 -0.01 -0.01 0.03 6 1 0.09 0.07 0.03 0.13 0.07 -0.17 0.02 0.00 0.04 7 6 0.07 0.00 0.07 0.03 -0.10 -0.09 0.00 -0.04 0.04 8 1 0.07 -0.11 0.08 -0.06 -0.18 -0.05 0.01 -0.03 0.03 9 6 -0.05 0.00 -0.05 0.14 -0.05 -0.07 0.01 0.00 -0.01 10 1 -0.10 0.13 -0.02 0.21 -0.07 -0.10 0.00 0.06 0.00 11 1 -0.13 0.02 -0.11 0.18 -0.08 -0.09 0.05 -0.04 -0.07 12 6 -0.04 -0.20 -0.15 0.13 0.10 0.06 0.01 0.08 -0.02 13 1 0.02 -0.33 -0.18 0.05 0.28 0.11 0.04 -0.40 -0.08 14 1 0.06 -0.23 -0.10 0.08 0.09 -0.03 -0.09 0.30 0.42 15 1 -0.19 -0.21 -0.25 0.27 0.06 0.22 0.10 0.40 -0.42 16 8 0.13 0.09 0.01 -0.14 -0.02 -0.06 0.03 0.04 0.02 17 8 0.09 -0.07 0.00 -0.14 0.06 0.12 0.02 -0.01 0.01 18 8 0.15 0.01 0.15 0.15 -0.06 0.05 -0.01 -0.06 0.00 19 8 -0.37 0.04 -0.06 -0.13 -0.13 0.05 0.03 -0.01 -0.06 20 1 -0.26 -0.12 -0.33 0.11 -0.05 -0.14 -0.02 -0.06 -0.05 7 8 9 A A A Frequencies -- 223.6284 244.8897 260.9575 Red. masses -- 1.0837 5.5616 1.1299 Frc consts -- 0.0319 0.1965 0.0453 IR Inten -- 3.0521 2.9354 115.0961 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.26 -0.11 -0.09 0.09 0.05 -0.01 0.01 0.01 2 6 -0.01 0.04 0.01 -0.12 0.12 0.06 0.04 -0.02 0.00 3 1 -0.44 0.00 -0.29 -0.30 0.05 0.09 0.12 0.00 0.03 4 1 0.01 0.36 0.43 -0.12 0.34 0.06 0.04 -0.10 -0.04 5 6 0.00 0.02 -0.01 0.08 0.01 0.05 0.00 0.01 0.01 6 1 0.02 0.03 -0.04 0.21 0.06 0.06 0.00 0.01 0.02 7 6 0.00 -0.01 0.00 0.05 -0.04 -0.09 -0.01 0.01 0.00 8 1 -0.01 -0.01 0.00 0.20 0.09 -0.15 0.01 0.02 -0.01 9 6 0.01 -0.01 0.01 0.08 -0.06 -0.05 -0.02 0.00 0.01 10 1 0.00 -0.02 0.01 0.11 -0.12 -0.06 -0.03 -0.02 0.01 11 1 0.02 -0.01 0.02 0.06 -0.04 -0.01 -0.01 0.00 0.03 12 6 0.01 0.02 0.00 0.08 -0.05 0.02 -0.02 0.01 0.00 13 1 0.02 -0.16 -0.03 0.03 0.11 0.06 -0.01 -0.03 0.00 14 1 -0.03 0.11 0.16 0.10 -0.10 -0.10 -0.03 0.02 0.03 15 1 0.04 0.15 -0.16 0.11 -0.13 0.17 -0.01 0.03 -0.03 16 8 -0.01 -0.03 0.00 0.16 0.16 0.01 0.01 0.02 0.01 17 8 0.00 -0.01 -0.02 0.11 -0.03 0.03 0.01 0.00 -0.01 18 8 0.02 -0.01 0.01 -0.30 0.02 -0.20 -0.02 -0.01 -0.02 19 8 -0.02 -0.02 0.01 -0.09 -0.17 0.13 -0.04 -0.03 0.03 20 1 0.09 0.04 -0.06 -0.16 0.01 0.36 0.77 0.46 -0.38 10 11 12 A A A Frequencies -- 282.0052 294.3851 373.1399 Red. masses -- 2.0595 2.9177 4.3709 Frc consts -- 0.0965 0.1490 0.3586 IR Inten -- 0.8647 6.3755 2.7424 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.13 -0.03 0.34 0.17 0.01 0.17 0.08 0.10 2 6 0.08 0.02 -0.04 0.22 0.02 0.08 0.01 -0.04 0.17 3 1 0.19 0.03 0.05 0.36 0.05 0.12 0.04 -0.05 0.22 4 1 0.07 -0.09 -0.09 0.23 -0.18 0.23 0.02 -0.11 0.36 5 6 0.01 0.01 -0.08 -0.01 0.05 0.00 -0.11 -0.04 0.08 6 1 -0.02 0.00 -0.09 -0.02 0.03 0.06 -0.04 -0.04 0.18 7 6 0.02 0.06 -0.02 -0.04 -0.03 -0.03 -0.03 -0.04 0.06 8 1 -0.05 0.16 0.00 -0.02 -0.06 -0.04 -0.07 -0.03 0.07 9 6 0.03 -0.07 0.16 -0.10 -0.07 0.00 0.16 0.06 0.00 10 1 -0.08 -0.32 0.17 -0.11 -0.14 -0.01 0.21 0.19 -0.01 11 1 0.08 0.01 0.42 -0.04 -0.07 0.06 0.15 0.00 -0.17 12 6 0.06 -0.10 -0.04 -0.12 0.09 0.06 0.21 -0.09 -0.06 13 1 0.22 -0.44 -0.13 -0.17 0.08 0.07 0.29 -0.11 -0.09 14 1 0.01 0.01 0.18 -0.23 0.18 0.14 0.33 -0.18 -0.15 15 1 -0.05 0.08 -0.38 0.04 0.19 0.04 0.02 -0.19 -0.07 16 8 -0.05 -0.02 -0.06 0.03 0.14 -0.03 -0.10 0.16 0.00 17 8 -0.05 0.02 0.02 -0.01 -0.02 -0.10 -0.14 -0.02 -0.23 18 8 -0.03 0.07 -0.03 0.04 -0.06 -0.01 -0.06 -0.05 0.05 19 8 -0.03 0.00 0.07 -0.02 -0.11 0.02 0.03 0.04 -0.03 20 1 -0.12 0.00 0.16 -0.28 -0.26 0.16 0.05 0.02 -0.07 13 14 15 A A A Frequencies -- 459.5211 492.8397 554.5476 Red. masses -- 4.4095 3.1735 4.0796 Frc consts -- 0.5486 0.4542 0.7392 IR Inten -- 2.1021 4.5875 5.2646 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.36 0.05 0.13 0.03 -0.12 -0.08 0.04 0.12 2 6 -0.04 -0.02 -0.09 0.08 0.09 -0.11 -0.11 -0.13 0.15 3 1 0.08 0.13 -0.38 0.18 0.17 -0.22 -0.28 -0.27 0.38 4 1 -0.05 -0.11 -0.38 0.08 -0.06 -0.05 -0.11 0.08 0.18 5 6 -0.01 0.19 0.18 -0.03 0.11 -0.04 -0.01 -0.16 -0.02 6 1 0.01 0.18 0.22 -0.09 0.12 -0.14 -0.15 -0.24 0.04 7 6 0.06 0.08 -0.07 -0.04 0.04 0.16 0.04 0.15 -0.04 8 1 0.15 0.12 -0.11 -0.11 0.15 0.19 -0.01 0.32 -0.03 9 6 0.02 0.01 -0.01 0.01 0.19 0.09 -0.03 0.19 0.09 10 1 0.02 -0.09 -0.01 0.06 0.54 0.10 -0.06 0.19 0.09 11 1 0.03 0.03 0.08 -0.05 0.08 -0.27 -0.11 0.22 0.09 12 6 0.04 0.00 0.01 0.02 0.00 -0.03 -0.05 0.02 0.00 13 1 0.02 -0.03 0.01 0.16 -0.03 -0.07 0.01 -0.06 -0.03 14 1 0.05 0.00 0.04 0.16 -0.11 -0.14 0.07 -0.04 -0.01 15 1 0.03 0.01 -0.01 -0.23 -0.11 -0.06 -0.23 -0.03 -0.06 16 8 -0.10 -0.05 0.25 0.01 -0.05 -0.02 0.02 0.04 -0.09 17 8 -0.05 -0.03 -0.16 0.02 0.01 0.06 0.00 0.01 0.02 18 8 0.13 0.04 -0.11 -0.07 -0.14 -0.01 0.19 0.05 -0.13 19 8 -0.04 -0.13 0.03 0.01 -0.17 -0.03 -0.02 -0.17 0.01 20 1 -0.11 -0.12 0.12 -0.03 -0.14 0.04 -0.01 -0.08 0.08 16 17 18 A A A Frequencies -- 664.3048 769.8997 828.7281 Red. masses -- 4.0628 1.3880 2.4407 Frc consts -- 1.0564 0.4847 0.9876 IR Inten -- 15.9007 0.5809 4.9501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.03 0.06 -0.02 0.03 -0.01 0.01 -0.28 0.11 2 6 0.05 0.03 -0.02 0.02 0.01 -0.01 -0.06 -0.03 0.09 3 1 -0.16 -0.08 0.08 -0.03 -0.01 0.01 0.17 0.15 -0.20 4 1 0.05 0.33 -0.24 0.01 0.08 -0.05 -0.06 -0.37 0.16 5 6 0.28 -0.09 0.05 0.03 -0.02 0.00 -0.06 0.12 0.10 6 1 0.37 -0.06 0.07 0.07 -0.02 0.03 -0.22 0.15 -0.20 7 6 0.26 -0.03 0.16 0.00 0.00 -0.03 0.10 0.05 0.12 8 1 0.35 0.05 0.12 0.02 -0.15 -0.03 0.29 0.06 0.04 9 6 -0.03 0.01 0.04 0.01 0.12 -0.05 -0.01 -0.05 -0.09 10 1 -0.12 0.28 0.09 -0.29 -0.37 -0.01 -0.24 -0.13 -0.02 11 1 -0.16 0.02 -0.09 0.27 0.20 0.47 0.13 -0.04 0.10 12 6 -0.11 0.02 0.01 -0.01 0.03 -0.01 0.04 -0.01 -0.03 13 1 -0.13 0.11 0.02 -0.32 -0.17 0.06 -0.29 0.01 0.07 14 1 -0.22 0.07 0.00 0.39 -0.09 0.16 0.12 0.02 0.15 15 1 0.01 0.06 0.05 -0.15 -0.12 0.10 0.27 -0.01 0.15 16 8 -0.12 -0.01 -0.07 0.00 0.00 0.02 0.00 -0.04 -0.18 17 8 -0.14 0.01 -0.11 0.00 0.00 -0.01 -0.01 0.01 0.04 18 8 -0.07 -0.01 0.00 -0.04 -0.05 0.06 0.00 0.01 -0.03 19 8 0.00 0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.00 20 1 0.03 0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.01 0.02 19 20 21 A A A Frequencies -- 909.7229 951.8951 981.9514 Red. masses -- 1.8393 2.2134 1.9299 Frc consts -- 0.8968 1.1816 1.0964 IR Inten -- 1.3311 13.8325 19.8360 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.45 -0.26 -0.19 -0.06 0.11 0.19 0.14 -0.14 2 6 -0.02 0.01 -0.11 0.08 -0.01 0.01 -0.08 -0.01 -0.02 3 1 0.01 -0.09 0.22 -0.23 -0.14 0.09 0.16 0.05 0.03 4 1 -0.01 0.01 0.20 0.07 0.39 -0.27 -0.07 -0.34 0.28 5 6 -0.08 -0.06 -0.08 0.04 0.01 0.04 -0.04 0.01 -0.03 6 1 -0.18 -0.15 0.07 -0.25 -0.13 0.11 0.01 0.05 -0.07 7 6 0.07 0.04 0.11 -0.07 0.17 -0.03 0.14 0.06 -0.06 8 1 0.03 0.20 0.12 -0.10 0.07 -0.01 0.28 -0.18 -0.10 9 6 -0.01 -0.04 -0.04 -0.08 -0.03 -0.05 0.05 0.04 -0.01 10 1 -0.28 0.06 0.04 -0.04 -0.08 -0.07 0.26 -0.16 -0.08 11 1 0.02 -0.04 0.00 -0.30 0.11 0.05 -0.23 0.24 0.18 12 6 0.04 -0.03 -0.05 0.12 -0.07 -0.01 -0.06 -0.03 0.04 13 1 -0.32 0.06 0.07 0.10 0.14 0.02 0.24 0.09 -0.03 14 1 0.03 0.06 0.15 -0.18 0.09 0.03 -0.36 0.04 -0.12 15 1 0.38 0.01 0.16 0.48 0.11 0.03 -0.04 0.10 -0.13 16 8 0.00 0.02 0.11 0.00 0.00 -0.03 0.00 0.00 0.03 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.02 -0.03 -0.05 0.00 0.12 -0.06 0.02 0.11 19 8 0.00 -0.01 0.00 0.02 -0.08 -0.06 0.02 -0.07 -0.06 20 1 0.01 0.03 0.02 0.03 -0.06 -0.05 0.04 -0.05 -0.06 22 23 24 A A A Frequencies -- 1029.5291 1040.8703 1064.2393 Red. masses -- 2.1612 2.5017 2.8309 Frc consts -- 1.3496 1.5969 1.8891 IR Inten -- 2.6680 3.4029 7.8877 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.33 -0.15 -0.02 -0.22 0.09 -0.19 -0.18 0.17 2 6 0.02 0.01 -0.09 -0.03 -0.02 0.07 0.04 -0.03 0.06 3 1 -0.07 -0.11 0.19 0.06 0.06 -0.09 -0.18 -0.09 0.00 4 1 0.03 0.22 0.04 -0.03 -0.23 0.02 0.03 0.18 -0.18 5 6 -0.04 0.01 0.14 0.03 0.01 -0.12 -0.03 0.05 -0.09 6 1 -0.40 -0.17 0.22 0.29 0.14 -0.19 -0.27 -0.04 -0.12 7 6 0.02 0.05 -0.01 0.03 0.01 -0.06 0.03 0.14 0.00 8 1 0.38 -0.14 -0.14 -0.09 -0.02 -0.02 -0.18 0.31 0.09 9 6 -0.03 0.01 -0.04 -0.09 0.09 0.02 0.24 -0.05 -0.02 10 1 0.17 -0.17 -0.11 -0.23 0.09 0.06 0.34 -0.08 -0.05 11 1 -0.06 0.06 0.06 -0.41 0.30 0.18 0.28 -0.07 -0.03 12 6 0.01 0.02 0.06 0.09 -0.06 -0.01 -0.18 -0.03 -0.06 13 1 0.29 -0.05 -0.03 0.06 0.15 0.03 -0.37 0.04 0.00 14 1 0.02 -0.04 -0.12 -0.16 0.09 0.05 -0.26 0.04 0.03 15 1 -0.22 0.01 -0.11 0.41 0.10 0.03 -0.02 0.00 0.02 16 8 -0.01 -0.02 -0.06 0.01 0.02 0.05 0.01 0.02 0.03 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.02 -0.15 -0.06 0.01 -0.18 -0.06 -0.02 -0.13 0.01 19 8 -0.02 0.10 0.08 -0.02 0.11 0.09 -0.01 0.05 0.04 20 1 -0.04 -0.05 -0.05 -0.06 -0.07 -0.05 -0.02 -0.07 -0.06 25 26 27 A A A Frequencies -- 1112.1373 1151.2630 1163.8159 Red. masses -- 2.6191 2.0370 2.1879 Frc consts -- 1.9086 1.5907 1.7460 IR Inten -- 7.5385 11.0253 14.2036 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.00 -0.09 0.12 0.32 -0.18 0.16 -0.06 -0.07 2 6 -0.01 0.15 -0.05 -0.06 -0.11 -0.06 -0.07 0.06 0.00 3 1 0.26 0.34 -0.32 0.01 -0.24 0.38 0.23 0.21 -0.15 4 1 0.00 -0.11 -0.03 -0.05 -0.04 0.33 -0.06 -0.28 0.10 5 6 -0.03 -0.19 0.19 0.11 0.16 0.08 0.08 -0.11 0.01 6 1 0.14 -0.12 0.19 0.38 0.21 0.26 0.15 -0.06 -0.04 7 6 -0.09 -0.02 -0.05 -0.07 0.01 -0.08 0.01 0.18 -0.07 8 1 -0.11 0.15 -0.04 -0.19 0.13 -0.03 -0.05 0.48 -0.05 9 6 0.11 0.08 0.04 0.04 0.00 0.06 -0.07 -0.13 0.00 10 1 0.04 0.02 0.05 0.02 0.13 0.08 0.05 0.05 -0.03 11 1 0.00 0.15 0.10 0.00 -0.03 -0.08 0.00 -0.24 -0.23 12 6 -0.06 -0.09 -0.06 -0.02 -0.01 -0.06 0.03 0.09 0.00 13 1 -0.24 0.18 0.03 -0.25 0.03 0.02 0.00 -0.18 -0.02 14 1 -0.36 0.11 0.09 0.01 0.04 0.10 0.37 -0.08 -0.02 15 1 0.36 0.07 0.04 0.13 -0.03 0.08 -0.24 -0.09 0.04 16 8 -0.01 0.00 -0.06 -0.03 -0.04 -0.05 0.00 0.01 0.01 17 8 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 18 8 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.02 -0.07 0.07 19 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.01 20 1 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 0.01 -0.12 -0.12 28 29 30 A A A Frequencies -- 1203.4459 1279.5294 1304.5815 Red. masses -- 1.9929 9.7406 1.4397 Frc consts -- 1.7005 9.3958 1.4436 IR Inten -- 2.5979 14.8617 3.1638 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.03 -0.05 0.06 0.11 -0.06 0.06 -0.05 -0.02 2 6 -0.04 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.00 3 1 0.08 0.00 0.05 0.01 -0.01 0.01 0.06 0.04 0.01 4 1 -0.03 -0.09 0.11 -0.01 0.02 -0.01 -0.02 -0.10 0.04 5 6 0.10 -0.01 -0.01 0.00 0.01 0.02 0.08 -0.02 -0.03 6 1 0.35 0.09 0.02 0.12 0.04 0.06 -0.06 -0.06 -0.07 7 6 -0.10 0.05 0.16 -0.08 0.02 0.00 -0.06 0.07 0.08 8 1 -0.32 0.22 0.23 0.17 -0.28 -0.09 0.06 -0.58 0.05 9 6 0.01 0.02 -0.17 -0.02 0.01 0.06 -0.02 -0.01 0.05 10 1 0.01 -0.39 -0.20 0.38 -0.10 -0.05 0.58 -0.21 -0.13 11 1 0.22 0.03 0.14 -0.10 0.00 -0.04 -0.19 0.04 -0.02 12 6 -0.01 -0.04 0.09 0.00 0.00 -0.07 0.00 0.02 -0.07 13 1 0.35 0.05 -0.02 -0.19 0.00 -0.01 -0.19 -0.03 -0.02 14 1 -0.23 -0.03 -0.17 0.09 0.04 0.12 0.15 0.03 0.13 15 1 -0.06 0.11 -0.17 0.12 -0.05 0.10 0.10 -0.07 0.13 16 8 0.01 -0.01 0.00 0.52 -0.16 0.04 -0.05 0.02 0.01 17 8 -0.02 0.00 -0.01 -0.50 0.15 -0.03 0.03 -0.01 0.00 18 8 0.03 0.00 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.04 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 1 -0.02 0.10 0.11 -0.01 0.02 0.03 -0.02 0.16 0.16 31 32 33 A A A Frequencies -- 1328.4262 1349.5610 1368.9904 Red. masses -- 1.2894 1.2005 1.2629 Frc consts -- 1.3406 1.2883 1.3945 IR Inten -- 4.0271 2.6169 12.1620 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.01 -0.04 -0.05 0.13 -0.01 -0.07 -0.05 0.07 2 6 -0.04 -0.01 0.01 0.04 -0.04 -0.01 0.01 0.02 0.03 3 1 0.10 0.04 0.00 -0.07 -0.07 -0.02 -0.07 0.04 -0.09 4 1 -0.03 0.01 0.02 0.03 0.16 -0.08 0.00 -0.07 -0.03 5 6 0.09 0.00 -0.01 -0.08 -0.04 0.01 -0.07 0.01 -0.08 6 1 -0.28 -0.07 -0.25 0.43 0.31 -0.39 0.36 -0.10 0.77 7 6 -0.05 0.04 -0.03 -0.04 0.00 0.03 0.03 0.05 0.01 8 1 0.26 -0.27 -0.15 0.48 0.29 -0.19 0.12 -0.15 -0.02 9 6 -0.03 0.05 0.03 -0.04 0.03 0.02 -0.05 0.02 0.02 10 1 -0.22 0.14 0.09 0.26 -0.15 -0.08 0.09 -0.01 -0.02 11 1 0.61 -0.29 -0.15 0.11 -0.07 -0.05 0.32 -0.17 -0.08 12 6 -0.01 -0.06 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.00 13 1 0.11 0.12 0.01 0.00 0.03 -0.01 0.08 0.05 -0.01 14 1 -0.16 0.01 0.01 0.03 0.01 0.05 0.02 -0.02 0.03 15 1 0.13 0.06 -0.05 0.09 0.00 0.04 0.11 0.03 0.01 16 8 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 -0.02 -0.03 17 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.01 -0.05 -0.05 -0.01 -0.06 -0.04 0.01 -0.07 -0.07 34 35 36 A A A Frequencies -- 1393.3693 1410.9213 1419.1235 Red. masses -- 1.3612 1.2563 1.2555 Frc consts -- 1.5571 1.4734 1.4898 IR Inten -- 37.3883 7.5207 9.9624 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.12 0.00 0.09 -0.10 0.00 0.34 0.45 -0.14 2 6 0.02 -0.02 -0.01 -0.02 0.02 0.02 -0.05 -0.09 0.10 3 1 -0.03 -0.01 -0.07 -0.01 0.01 0.03 0.20 0.19 -0.43 4 1 0.02 0.10 -0.02 -0.02 -0.10 -0.08 -0.05 0.32 -0.42 5 6 -0.07 -0.04 0.04 0.04 0.03 -0.07 0.01 0.02 -0.02 6 1 0.35 0.20 -0.13 -0.11 -0.15 0.26 0.00 -0.02 0.10 7 6 0.01 0.11 -0.02 -0.08 -0.04 0.01 0.00 0.00 0.01 8 1 -0.04 -0.43 0.02 0.50 0.34 -0.24 -0.03 -0.04 0.03 9 6 0.06 -0.06 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 10 1 -0.35 0.26 0.12 -0.09 0.01 0.03 -0.01 -0.01 0.00 11 1 -0.01 -0.02 0.00 -0.13 0.07 0.02 -0.10 0.04 0.01 12 6 -0.01 0.01 0.03 0.03 0.00 0.00 0.03 0.01 0.00 13 1 0.05 -0.06 0.00 -0.12 -0.03 0.04 -0.11 -0.03 0.03 14 1 0.00 -0.04 -0.08 -0.13 0.05 -0.04 -0.10 0.05 -0.03 15 1 -0.04 0.02 -0.01 -0.12 -0.05 -0.03 -0.12 -0.05 -0.02 16 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.01 -0.04 0.00 0.02 -0.03 0.03 -0.01 0.01 -0.01 19 8 -0.02 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.01 20 1 -0.06 0.42 0.41 -0.04 0.43 0.39 0.01 -0.10 -0.09 37 38 39 A A A Frequencies -- 1422.8785 1427.5238 1487.1511 Red. masses -- 1.3101 1.4204 1.0765 Frc consts -- 1.5628 1.7054 1.4028 IR Inten -- 19.8158 9.2830 1.4260 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.12 -0.04 -0.09 0.02 0.02 -0.09 0.17 0.02 2 6 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 3 1 0.07 0.06 -0.11 0.00 0.00 -0.01 -0.16 0.00 -0.15 4 1 -0.02 0.11 -0.08 0.01 0.03 0.09 0.01 -0.15 0.05 5 6 0.00 0.02 0.02 -0.02 -0.01 0.03 0.02 0.00 0.00 6 1 -0.17 -0.04 -0.01 -0.02 0.03 -0.06 -0.04 -0.02 -0.02 7 6 0.07 -0.05 -0.05 0.09 -0.01 -0.04 -0.02 -0.01 0.00 8 1 -0.24 0.23 0.07 -0.28 0.05 0.11 0.03 0.04 -0.02 9 6 -0.06 0.03 0.01 -0.10 0.04 0.02 -0.04 -0.05 -0.04 10 1 0.21 -0.07 -0.06 0.25 -0.10 -0.09 0.29 0.57 -0.06 11 1 0.15 -0.05 0.00 0.28 -0.14 -0.05 0.21 0.10 0.58 12 6 -0.08 -0.01 -0.02 0.12 -0.02 0.00 0.00 0.01 0.00 13 1 0.32 0.08 -0.11 -0.41 0.10 0.15 -0.02 -0.18 -0.02 14 1 0.34 -0.14 0.13 -0.39 0.20 -0.02 -0.07 -0.01 -0.13 15 1 0.35 0.14 0.09 -0.35 -0.14 -0.17 0.08 -0.02 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.03 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 19 8 -0.01 0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 20 1 -0.04 0.39 0.34 -0.03 0.23 0.21 0.00 -0.02 -0.02 40 41 42 A A A Frequencies -- 1494.0576 1504.6228 1511.8796 Red. masses -- 1.0592 1.0428 1.0449 Frc consts -- 1.3931 1.3909 1.4072 IR Inten -- 5.5382 6.2262 1.7898 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.43 -0.12 0.09 0.06 -0.03 -0.23 -0.13 0.09 2 6 -0.03 0.02 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.02 3 1 0.22 -0.08 0.49 -0.17 -0.05 -0.01 0.45 0.14 0.00 4 1 -0.03 0.16 -0.39 0.00 -0.17 -0.12 0.00 0.42 0.32 5 6 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 6 1 0.09 0.07 -0.01 0.01 0.01 -0.02 0.00 -0.03 0.06 7 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.03 -0.02 0.02 0.02 -0.02 0.00 0.06 0.01 -0.02 9 6 -0.02 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.01 10 1 0.10 0.18 -0.02 0.05 0.09 0.00 0.06 0.02 0.00 11 1 0.10 0.02 0.18 -0.04 0.02 0.08 -0.03 0.02 0.04 12 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.01 0.03 13 1 -0.02 -0.04 0.00 -0.24 0.50 0.14 -0.25 -0.15 0.07 14 1 -0.03 0.00 -0.04 0.35 -0.19 0.00 0.09 -0.20 -0.39 15 1 0.01 0.00 0.01 -0.08 0.32 -0.54 0.18 0.24 -0.18 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 8 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 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1514.9614 3035.2521 3053.3726 Red. masses -- 1.0628 1.0836 1.0380 Frc consts -- 1.4372 5.8820 5.7017 IR Inten -- 12.4152 17.0378 27.7133 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.09 0.06 -0.02 -0.01 -0.06 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.32 0.10 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 4 1 0.00 0.30 0.23 0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.02 0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 -0.03 0.00 -0.08 0.00 0.00 0.00 8 1 0.06 0.01 -0.02 0.37 0.03 0.92 0.00 0.00 0.02 9 6 0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.19 -0.01 -0.03 0.01 -0.10 -0.01 0.00 -0.04 11 1 -0.02 0.06 0.19 0.00 0.00 0.00 0.01 0.02 -0.01 12 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.05 0.01 -0.02 13 1 0.21 0.41 -0.03 0.00 0.00 -0.02 0.18 -0.08 0.69 14 1 0.07 0.16 0.51 -0.01 -0.01 0.00 0.17 0.39 -0.16 15 1 -0.28 -0.17 -0.01 0.00 0.01 0.01 0.20 -0.39 -0.28 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 8 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.8113 3074.8903 3110.6785 Red. masses -- 1.0365 1.0605 1.0945 Frc consts -- 5.7323 5.9075 6.2396 IR Inten -- 10.6688 13.6789 5.5574 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.09 0.56 -0.04 -0.02 -0.11 -0.05 -0.02 -0.12 2 6 0.01 0.04 -0.03 0.00 0.00 0.01 -0.01 0.01 0.01 3 1 0.19 -0.52 -0.20 -0.02 0.05 0.02 0.05 -0.14 -0.05 4 1 -0.50 0.01 0.01 0.09 0.00 0.00 0.09 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.23 0.56 0.19 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.00 0.07 0.02 0.00 0.05 -0.01 0.00 -0.03 9 6 -0.01 -0.01 0.00 -0.03 -0.05 -0.03 0.00 -0.03 0.04 10 1 0.02 -0.01 0.07 0.17 -0.06 0.65 -0.11 0.03 -0.40 11 1 0.05 0.12 -0.05 0.25 0.61 -0.24 0.16 0.37 -0.14 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.04 13 1 0.00 0.00 0.00 -0.01 0.01 -0.04 0.07 -0.03 0.26 14 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.09 -0.22 0.08 15 1 0.00 -0.01 -0.01 0.04 -0.08 -0.06 -0.08 0.17 0.10 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 8 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 1 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 -- 3111.7662 3127.5382 3142.8793 Red. masses -- 1.0922 1.1016 1.1017 Frc consts -- 6.2308 6.3488 6.4116 IR Inten -- 0.1990 34.9233 9.4431 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.05 0.01 0.00 0.03 0.24 0.09 0.63 2 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.07 3 1 0.04 -0.11 -0.04 -0.01 0.03 0.01 -0.18 0.48 0.17 4 1 0.04 0.00 0.00 -0.03 0.00 0.00 0.22 -0.01 -0.02 5 6 0.02 -0.05 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 6 1 -0.27 0.64 0.22 -0.01 0.03 0.01 -0.07 0.17 0.05 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.00 0.06 0.02 0.00 0.05 0.01 0.00 0.03 9 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 0.00 0.00 10 1 0.09 -0.02 0.34 0.12 -0.03 0.42 0.01 0.00 0.04 11 1 -0.14 -0.34 0.12 -0.11 -0.25 0.09 -0.01 -0.02 0.01 12 6 -0.01 -0.01 0.04 0.01 -0.03 -0.07 0.00 0.04 -0.01 13 1 -0.07 0.03 -0.25 0.14 -0.07 0.50 0.02 0.00 0.08 14 1 0.09 0.20 -0.07 -0.02 -0.05 0.00 -0.13 -0.28 0.11 15 1 0.08 -0.16 -0.10 -0.26 0.50 0.34 0.07 -0.14 -0.10 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 8 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 1 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 -- 3145.1246 3152.7042 3839.8713 Red. masses -- 1.1021 1.1026 1.0683 Frc consts -- 6.4232 6.4569 9.2810 IR Inten -- 24.5761 11.4269 49.1003 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.04 0.28 0.04 0.03 0.14 0.00 0.00 0.00 2 6 -0.02 -0.02 -0.03 -0.08 0.04 0.00 0.00 0.00 0.00 3 1 -0.06 0.15 0.05 0.15 -0.48 -0.18 0.00 0.00 0.00 4 1 0.19 0.00 -0.01 0.80 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.02 0.05 0.02 0.06 -0.14 -0.05 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 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.04 0.01 -0.15 0.01 0.00 0.04 0.00 0.00 0.00 11 1 0.09 0.21 -0.08 -0.03 -0.07 0.03 0.00 0.00 0.00 12 6 -0.01 -0.08 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.05 0.01 -0.18 0.01 0.00 0.03 0.00 0.00 0.00 14 1 0.29 0.64 -0.26 -0.03 -0.07 0.03 0.00 0.00 0.00 15 1 -0.16 0.29 0.22 0.01 -0.02 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.04 -0.03 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.53 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 934.665341586.385881961.71795 X 0.99837 -0.04437 -0.03593 Y 0.04339 0.99868 -0.02759 Z 0.03711 0.02599 0.99897 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09267 0.05460 0.04415 Rotational constants (GHZ): 1.93090 1.13764 0.91998 Zero-point vibrational energy 435683.4 (Joules/Mol) 104.13084 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.57 113.98 119.71 172.33 260.55 (Kelvin) 286.64 321.75 352.34 375.46 405.74 423.55 536.86 661.15 709.09 797.87 955.79 1107.71 1192.35 1308.89 1369.56 1412.81 1481.26 1497.58 1531.20 1600.12 1656.41 1674.47 1731.49 1840.96 1877.00 1911.31 1941.71 1969.67 2004.75 2030.00 2041.80 2047.20 2053.89 2139.68 2149.61 2164.81 2175.25 2179.69 4367.05 4393.12 4408.14 4424.08 4475.57 4477.13 4499.82 4521.90 4525.13 4536.03 5524.71 Zero-point correction= 0.165943 (Hartree/Particle) Thermal correction to Energy= 0.177087 Thermal correction to Enthalpy= 0.178032 Thermal correction to Gibbs Free Energy= 0.128168 Sum of electronic and zero-point Energies= -497.696616 Sum of electronic and thermal Energies= -497.685472 Sum of electronic and thermal Enthalpies= -497.684527 Sum of electronic and thermal Free Energies= -497.734391 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.124 38.493 104.948 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.454 Vibrational 109.347 32.531 33.502 Vibration 1 0.595 1.979 5.031 Vibration 2 0.600 1.963 3.910 Vibration 3 0.600 1.961 3.814 Vibration 4 0.609 1.933 3.104 Vibration 5 0.630 1.865 2.317 Vibration 6 0.637 1.841 2.140 Vibration 7 0.649 1.805 1.930 Vibration 8 0.660 1.771 1.767 Vibration 9 0.669 1.744 1.655 Vibration 10 0.681 1.707 1.521 Vibration 11 0.689 1.684 1.449 Vibration 12 0.745 1.527 1.067 Vibration 13 0.817 1.340 0.768 Vibration 14 0.849 1.266 0.676 Vibration 15 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.111457D-58 -58.952892 -135.744049 Total V=0 0.237385D+18 17.375454 40.008461 Vib (Bot) 0.147948D-72 -72.829892 -167.697023 Vib (Bot) 1 0.460854D+01 0.663563 1.527911 Vib (Bot) 2 0.259984D+01 0.414947 0.955451 Vib (Bot) 3 0.247397D+01 0.393394 0.905824 Vib (Bot) 4 0.170622D+01 0.232035 0.534281 Vib (Bot) 5 0.110869D+01 0.044812 0.103182 Vib (Bot) 6 0.100114D+01 0.000493 0.001135 Vib (Bot) 7 0.883165D+00 -0.053958 -0.124243 Vib (Bot) 8 0.798891D+00 -0.097512 -0.224530 Vib (Bot) 9 0.743953D+00 -0.128454 -0.295777 Vib (Bot) 10 0.681044D+00 -0.166825 -0.384129 Vib (Bot) 11 0.648041D+00 -0.188398 -0.433802 Vib (Bot) 12 0.486862D+00 -0.312594 -0.719774 Vib (Bot) 13 0.370289D+00 -0.431460 -0.993472 Vib (Bot) 14 0.335595D+00 -0.474184 -1.091850 Vib (Bot) 15 0.281755D+00 -0.550128 -1.266716 Vib (V=0) 0.315104D+04 3.498454 8.055487 Vib (V=0) 1 0.513558D+01 0.710590 1.636193 Vib (V=0) 2 0.314749D+01 0.497964 1.146604 Vib (V=0) 3 0.302399D+01 0.480580 1.106577 Vib (V=0) 4 0.227797D+01 0.357549 0.823286 Vib (V=0) 5 0.171622D+01 0.234574 0.540127 Vib (V=0) 6 0.161905D+01 0.209260 0.481840 Vib (V=0) 7 0.151488D+01 0.180378 0.415336 Vib (V=0) 8 0.144246D+01 0.159103 0.366349 Vib (V=0) 9 0.139636D+01 0.144998 0.333871 Vib (V=0) 10 0.134488D+01 0.128683 0.296304 Vib (V=0) 11 0.131851D+01 0.120083 0.276501 Vib (V=0) 12 0.119788D+01 0.078413 0.180552 Vib (V=0) 13 0.112218D+01 0.050064 0.115277 Vib (V=0) 14 0.110218D+01 0.042254 0.097293 Vib (V=0) 15 0.107392D+01 0.030973 0.071317 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.610516D+06 5.785697 13.322060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001705 -0.000002111 0.000003639 2 6 -0.000003246 0.000005134 -0.000003101 3 1 0.000001080 -0.000005927 -0.000003062 4 1 -0.000004067 -0.000001670 0.000000237 5 6 0.000005439 0.000000246 0.000009037 6 1 -0.000004098 0.000003717 0.000000414 7 6 0.000014922 0.000009211 -0.000009920 8 1 -0.000000437 -0.000001811 0.000002455 9 6 0.000002526 -0.000000865 0.000003055 10 1 -0.000000811 -0.000000183 -0.000003631 11 1 -0.000002741 -0.000003759 0.000000613 12 6 -0.000006186 0.000000682 -0.000000141 13 1 0.000002612 0.000000259 0.000004177 14 1 0.000001443 0.000004719 -0.000001064 15 1 0.000002020 -0.000002954 -0.000002752 16 8 -0.000015323 -0.000003980 -0.000006030 17 8 0.000009181 -0.000000461 -0.000000661 18 8 -0.000004839 -0.000005945 0.000003000 19 8 0.000009667 -0.000002733 0.000010701 20 1 -0.000008847 0.000008431 -0.000006963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015323 RMS 0.000005329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014349 RMS 0.000003147 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 --- 0.00122 0.00185 0.00271 0.00280 0.00416 Eigenvalues --- 0.00747 0.01080 0.03567 0.03774 0.03869 Eigenvalues --- 0.04054 0.04386 0.04559 0.04575 0.04593 Eigenvalues --- 0.05277 0.05661 0.06677 0.07009 0.07361 Eigenvalues --- 0.10727 0.12318 0.12382 0.12894 0.14125 Eigenvalues --- 0.14675 0.16006 0.17000 0.17510 0.18982 Eigenvalues --- 0.19222 0.20242 0.21599 0.24738 0.26855 Eigenvalues --- 0.28885 0.29633 0.31364 0.31905 0.32527 Eigenvalues --- 0.33625 0.33712 0.33930 0.34267 0.34295 Eigenvalues --- 0.34492 0.34660 0.34942 0.35010 0.35063 Eigenvalues --- 0.35467 0.44769 0.52875 0.53997 Angle between quadratic step and forces= 78.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029766 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00001 0.00001 2.05926 R2 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R3 2.05613 0.00000 0.00000 0.00001 0.00001 2.05614 R4 2.86112 0.00000 0.00000 0.00001 0.00001 2.86112 R5 2.05768 0.00000 0.00000 0.00001 0.00001 2.05769 R6 2.88064 0.00001 0.00000 0.00003 0.00003 2.88068 R7 2.75007 0.00001 0.00000 0.00005 0.00005 2.75011 R8 2.06987 0.00000 0.00000 0.00001 0.00001 2.06988 R9 2.87922 0.00000 0.00000 0.00000 0.00000 2.87923 R10 2.68280 0.00000 0.00000 -0.00003 -0.00003 2.68276 R11 2.06045 0.00000 0.00000 0.00001 0.00001 2.06046 R12 2.06060 0.00000 0.00000 0.00001 0.00001 2.06061 R13 2.87831 0.00000 0.00000 0.00000 0.00000 2.87830 R14 2.06210 0.00000 0.00000 0.00001 0.00001 2.06211 R15 2.05675 0.00000 0.00000 0.00001 0.00001 2.05676 R16 2.05849 0.00000 0.00000 0.00001 0.00001 2.05851 R17 2.45694 -0.00001 0.00000 -0.00002 -0.00002 2.45692 R18 2.69543 0.00001 0.00000 0.00001 0.00001 2.69544 R19 1.81830 0.00001 0.00000 0.00003 0.00003 1.81833 A1 1.89675 0.00000 0.00000 -0.00001 -0.00001 1.89674 A2 1.89246 0.00000 0.00000 0.00001 0.00001 1.89247 A3 1.91539 0.00000 0.00000 0.00005 0.00005 1.91544 A4 1.89575 0.00000 0.00000 -0.00002 -0.00002 1.89572 A5 1.94822 0.00000 0.00000 -0.00003 -0.00003 1.94819 A6 1.91429 0.00000 0.00000 0.00001 0.00001 1.91430 A7 1.92177 0.00000 0.00000 0.00003 0.00003 1.92180 A8 1.99770 0.00000 0.00000 0.00005 0.00005 1.99775 A9 1.91442 -0.00001 0.00000 -0.00010 -0.00010 1.91432 A10 1.90067 0.00000 0.00000 0.00002 0.00002 1.90069 A11 1.85247 0.00000 0.00000 -0.00003 -0.00003 1.85244 A12 1.87066 0.00000 0.00000 0.00002 0.00002 1.87068 A13 1.86760 0.00000 0.00000 -0.00001 -0.00001 1.86758 A14 2.00872 0.00000 0.00000 -0.00001 -0.00001 2.00871 A15 1.94431 0.00000 0.00000 -0.00003 -0.00003 1.94428 A16 1.91408 0.00000 0.00000 -0.00002 -0.00002 1.91406 A17 1.89008 0.00000 0.00000 0.00002 0.00002 1.89010 A18 1.83667 0.00000 0.00000 0.00005 0.00005 1.83673 A19 1.89598 0.00000 0.00000 0.00002 0.00002 1.89600 A20 1.88887 0.00000 0.00000 -0.00002 -0.00002 1.88885 A21 1.96910 0.00000 0.00000 -0.00001 -0.00001 1.96909 A22 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A23 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A24 1.91640 0.00000 0.00000 0.00002 0.00002 1.91642 A25 1.93714 0.00000 0.00000 0.00002 0.00002 1.93716 A26 1.93870 0.00000 0.00000 -0.00001 -0.00001 1.93869 A27 1.93041 0.00000 0.00000 0.00000 0.00000 1.93042 A28 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A29 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A30 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A31 1.95198 0.00000 0.00000 0.00001 0.00001 1.95200 A32 1.88716 0.00001 0.00000 0.00001 0.00001 1.88717 A33 1.76411 0.00000 0.00000 0.00001 0.00001 1.76412 D1 -1.09453 0.00000 0.00000 -0.00042 -0.00042 -1.09495 D2 1.05326 0.00000 0.00000 -0.00034 -0.00034 1.05293 D3 -3.12694 0.00000 0.00000 -0.00034 -0.00034 -3.12728 D4 3.08470 0.00000 0.00000 -0.00042 -0.00042 3.08428 D5 -1.05069 0.00000 0.00000 -0.00033 -0.00033 -1.05103 D6 1.05229 0.00000 0.00000 -0.00034 -0.00034 1.05195 D7 0.98275 0.00000 0.00000 -0.00037 -0.00037 0.98238 D8 3.13054 0.00000 0.00000 -0.00029 -0.00029 3.13025 D9 -1.04966 0.00000 0.00000 -0.00030 -0.00030 -1.04996 D10 -0.89922 0.00000 0.00000 -0.00018 -0.00018 -0.89939 D11 1.23237 0.00000 0.00000 -0.00023 -0.00023 1.23215 D12 -2.96203 0.00000 0.00000 -0.00018 -0.00018 -2.96221 D13 1.25992 0.00000 0.00000 -0.00009 -0.00009 1.25982 D14 -2.89168 0.00000 0.00000 -0.00014 -0.00014 -2.89182 D15 -0.80290 0.00000 0.00000 -0.00009 -0.00009 -0.80299 D16 -3.02631 0.00000 0.00000 -0.00010 -0.00010 -3.02641 D17 -0.89472 0.00000 0.00000 -0.00015 -0.00015 -0.89487 D18 1.19407 0.00000 0.00000 -0.00011 -0.00011 1.19396 D19 1.35539 0.00000 0.00000 0.00077 0.00077 1.35616 D20 -0.72026 0.00000 0.00000 0.00081 0.00081 -0.71945 D21 -2.74936 0.00000 0.00000 0.00079 0.00079 -2.74857 D22 1.18877 0.00000 0.00000 -0.00020 -0.00020 1.18857 D23 -0.82486 0.00000 0.00000 -0.00020 -0.00020 -0.82506 D24 -2.94896 0.00000 0.00000 -0.00020 -0.00020 -2.94916 D25 -2.98806 0.00000 0.00000 -0.00025 -0.00025 -2.98831 D26 1.28149 0.00000 0.00000 -0.00025 -0.00025 1.28124 D27 -0.84261 0.00000 0.00000 -0.00024 -0.00024 -0.84285 D28 -0.95853 0.00000 0.00000 -0.00020 -0.00020 -0.95873 D29 -2.97216 0.00000 0.00000 -0.00020 -0.00020 -2.97237 D30 1.18692 0.00000 0.00000 -0.00020 -0.00020 1.18672 D31 1.21605 0.00000 0.00000 0.00012 0.00012 1.21617 D32 -0.83320 0.00000 0.00000 0.00014 0.00014 -0.83306 D33 -2.87911 0.00000 0.00000 0.00013 0.00013 -2.87898 D34 1.05067 0.00000 0.00000 -0.00006 -0.00006 1.05060 D35 -1.04658 0.00000 0.00000 -0.00005 -0.00005 -1.04663 D36 3.13962 0.00000 0.00000 -0.00005 -0.00005 3.13957 D37 -3.10572 0.00000 0.00000 -0.00005 -0.00005 -3.10577 D38 1.08021 0.00000 0.00000 -0.00003 -0.00003 1.08018 D39 -1.01677 0.00000 0.00000 -0.00003 -0.00003 -1.01680 D40 -1.05780 0.00000 0.00000 -0.00004 -0.00004 -1.05784 D41 3.12814 0.00000 0.00000 -0.00003 -0.00003 3.12811 D42 1.03115 0.00000 0.00000 -0.00003 -0.00003 1.03113 D43 -2.12515 0.00000 0.00000 0.00007 0.00007 -2.12508 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-5.736968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.514 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5244 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4553 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5236 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4197 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5231 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0884 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3002 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4264 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6759 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4299 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.744 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6182 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.6248 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6805 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.1092 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4595 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.6881 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9005 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.1385 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.1807 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0055 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.0913 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.4007 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6689 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.2935 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.2337 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.6317 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.2245 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8214 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6045 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.538 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8017 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.99 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0794 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6046 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.993 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8652 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1848 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8404 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.1264 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.0761 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.7117 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.3476 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.1602 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.7403 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.2003 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.2919 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.3075 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.3669 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.1409 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -51.5213 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 70.6097 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -169.7118 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 72.1878 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -165.6812 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -46.0027 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -173.3946 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -51.2636 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 68.4149 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 77.6582 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -41.2677 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -157.5267 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 68.1116 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -47.261 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -168.9628 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -171.2033 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 73.4241 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.2777 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -54.9198 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -170.2924 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 68.0057 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 69.6746 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -47.7387 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -164.9606 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.1987 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.9647 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.887 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.9449 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8917 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.2566 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6076 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.2291 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.0807 -DE/DX = 0.0 ! ! 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LEN SHAPIRO, NDSU Job cpu time: 3 days 3 hours 12 minutes 30.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 05:45:56 2017.