Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105874/Gau-23613.inp" -scrdir="/scratch/8105874/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 23618. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-f015.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 6 1.22199 -2.01645 0.01191 1 1.22072 -2.02888 1.10533 1 0.53864 -2.78927 -0.3525 1 2.22968 -2.26588 -0.33571 6 0.80847 -0.65683 -0.53397 1 0.72417 -0.67499 -1.62591 6 -0.47902 -0.05192 0.05408 1 -0.33483 0.14943 1.12229 6 -1.71151 -0.94036 -0.16586 1 -1.50047 -1.93418 0.24602 1 -1.86719 -1.07102 -1.24589 6 -2.97983 -0.37333 0.483 1 -3.22033 0.61464 0.08067 1 -3.83225 -1.03739 0.29988 1 -2.85721 -0.27602 1.56875 8 1.90947 0.32109 -0.35685 8 2.37556 0.35134 0.88315 1 0.73371 2.33105 -0.31349 8 -0.76878 1.19477 -0.60144 8 -0.14064 2.28479 0.11959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(1,3) 1.0941 estimate D2E/DX2 ! ! R3 R(1,4) 1.0948 estimate D2E/DX2 ! ! R4 R(1,5) 1.5223 estimate D2E/DX2 ! ! R5 R(5,6) 1.0953 estimate D2E/DX2 ! ! R6 R(5,7) 1.5393 estimate D2E/DX2 ! ! R7 R(5,16) 1.4832 estimate D2E/DX2 ! ! R8 R(7,8) 1.0965 estimate D2E/DX2 ! ! R9 R(7,9) 1.5352 estimate D2E/DX2 ! ! R10 R(7,19) 1.438 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.099 estimate D2E/DX2 ! ! R13 R(9,12) 1.5334 estimate D2E/DX2 ! ! R14 R(12,13) 1.0935 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.097 estimate D2E/DX2 ! ! R17 R(16,17) 1.3251 estimate D2E/DX2 ! ! R18 R(18,20) 0.9768 estimate D2E/DX2 ! ! R19 R(19,20) 1.45 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9229 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4203 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.6164 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.9514 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.9849 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.8562 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.3188 estimate D2E/DX2 ! ! A8 A(1,5,7) 116.1799 estimate D2E/DX2 ! ! A9 A(1,5,16) 110.1448 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.8442 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.7838 estimate D2E/DX2 ! ! A12 A(7,5,16) 108.4312 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.5326 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.9143 estimate D2E/DX2 ! ! A15 A(5,7,19) 109.578 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.5731 estimate D2E/DX2 ! ! A17 A(8,7,19) 108.142 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.9405 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.4368 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.8646 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.9193 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.7808 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.6015 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0387 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1204 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.4001 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.0496 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.3547 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.9744 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8224 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.8247 estimate D2E/DX2 ! ! A32 A(7,19,20) 109.7393 estimate D2E/DX2 ! ! A33 A(18,20,19) 101.7062 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -174.8969 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -49.5716 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 74.1811 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -53.8802 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 71.445 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -164.8022 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 64.8066 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -169.8681 estimate D2E/DX2 ! ! D9 D(4,1,5,16) -46.1153 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 64.1674 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -59.5271 estimate D2E/DX2 ! ! D12 D(1,5,7,19) -177.354 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -169.2597 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 67.0458 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -50.7811 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -60.468 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 175.8375 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 58.0106 estimate D2E/DX2 ! ! D19 D(1,5,16,17) -51.0209 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -168.6714 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 77.1203 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 55.3457 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -60.4723 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 177.0066 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -67.7729 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 176.409 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 53.8879 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 175.285 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 59.467 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -63.0541 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -90.6381 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 28.6997 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 147.265 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 59.667 estimate D2E/DX2 ! ! D35 D(7,9,12,14) 179.92 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -60.5403 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.3317 estimate D2E/DX2 ! ! D38 D(10,9,12,14) -59.0786 estimate D2E/DX2 ! ! D39 D(10,9,12,15) 60.461 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -62.1955 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 58.0576 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 177.5972 estimate D2E/DX2 ! ! D43 D(7,19,20,18) 89.6441 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 6 0 1.221985 -2.016447 0.011907 2 1 0 1.220718 -2.028879 1.105327 3 1 0 0.538638 -2.789268 -0.352499 4 1 0 2.229683 -2.265884 -0.335714 5 6 0 0.808466 -0.656828 -0.533968 6 1 0 0.724171 -0.674991 -1.625907 7 6 0 -0.479016 -0.051923 0.054082 8 1 0 -0.334832 0.149432 1.122293 9 6 0 -1.711505 -0.940362 -0.165860 10 1 0 -1.500470 -1.934176 0.246015 11 1 0 -1.867186 -1.071021 -1.245887 12 6 0 -2.979833 -0.373328 0.483001 13 1 0 -3.220331 0.614642 0.080673 14 1 0 -3.832248 -1.037386 0.299880 15 1 0 -2.857213 -0.276018 1.568754 16 8 0 1.909467 0.321089 -0.356852 17 8 0 2.375559 0.351339 0.883150 18 1 0 0.733710 2.331053 -0.313490 19 8 0 -0.768784 1.194765 -0.601441 20 8 0 -0.140644 2.284786 0.119590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093491 0.000000 3 H 1.094078 1.780079 0.000000 4 H 1.094767 1.775044 1.770267 0.000000 5 C 1.522347 2.177100 2.157090 2.155974 0.000000 6 H 2.174801 3.088561 2.475108 2.542067 1.095338 7 C 2.598949 2.811150 2.948556 3.520030 1.539260 8 H 2.889233 2.676763 3.402046 3.812646 2.168037 9 C 3.129684 3.376199 2.918292 4.161589 2.562450 10 H 2.733740 2.855215 2.290712 3.789786 2.751577 11 H 3.466822 3.997606 3.088447 4.363536 2.799553 12 C 4.536193 4.557715 4.349076 5.602778 3.932659 13 H 5.163480 5.268874 5.089606 6.178468 4.269148 14 H 5.156235 5.211935 4.753876 6.217732 4.730365 15 H 4.700290 4.462825 4.641061 5.784728 4.243072 16 O 2.464283 2.852138 3.399046 2.606802 1.483204 17 O 2.774204 2.654893 3.842463 2.890807 2.341026 18 H 4.386918 4.610773 5.124184 4.834280 2.996937 19 O 3.827694 4.154883 4.200458 4.586666 2.433242 20 O 4.513198 4.629545 5.141042 5.151150 3.159279 6 7 8 9 10 6 H 0.000000 7 C 2.158295 0.000000 8 H 3.058392 1.096543 0.000000 9 C 2.852135 1.535164 2.177663 0.000000 10 H 3.168385 2.150136 2.543226 1.096286 0.000000 11 H 2.648846 2.157660 3.073417 1.098984 1.762183 12 C 4.272954 2.557608 2.770921 1.533364 2.163544 13 H 4.487167 2.821316 3.102821 2.180682 3.079242 14 H 4.959933 3.503672 3.783757 2.173448 2.498864 15 H 4.815740 2.828475 2.596679 2.182404 2.517911 16 O 2.001900 2.452113 2.693365 3.839163 4.132474 17 O 3.174240 2.999762 2.728402 4.412823 4.544570 18 H 3.280066 2.698961 2.821830 4.086934 4.847348 19 O 2.602774 1.438022 2.062109 2.374283 3.323224 20 O 3.543296 2.361990 2.367036 3.598703 4.434496 11 12 13 14 15 11 H 0.000000 12 C 2.171132 0.000000 13 H 2.536183 1.093523 0.000000 14 H 2.500399 1.095955 1.775300 0.000000 15 H 3.087780 1.096980 1.771868 1.772122 0.000000 16 O 4.122070 5.009274 5.156785 5.936669 5.175494 17 O 4.955481 5.418993 5.659265 6.387928 5.314653 18 H 4.382708 4.662454 4.328495 5.707064 4.820206 19 O 2.599151 2.919532 2.609963 3.896112 3.351788 20 O 4.013342 3.906230 3.503622 4.969635 4.004690 16 17 18 19 20 16 O 0.000000 17 O 1.325052 0.000000 18 H 2.329000 2.836703 0.000000 19 O 2.827749 3.578026 1.905664 0.000000 20 O 2.878551 3.263820 0.976828 1.450031 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 6 0 1.221985 -2.016447 0.011907 2 1 0 1.220718 -2.028879 1.105327 3 1 0 0.538638 -2.789268 -0.352499 4 1 0 2.229683 -2.265884 -0.335714 5 6 0 0.808466 -0.656828 -0.533968 6 1 0 0.724171 -0.674991 -1.625907 7 6 0 -0.479016 -0.051923 0.054082 8 1 0 -0.334832 0.149432 1.122293 9 6 0 -1.711505 -0.940362 -0.165860 10 1 0 -1.500470 -1.934176 0.246015 11 1 0 -1.867186 -1.071021 -1.245887 12 6 0 -2.979833 -0.373328 0.483001 13 1 0 -3.220331 0.614642 0.080673 14 1 0 -3.832248 -1.037386 0.299880 15 1 0 -2.857213 -0.276018 1.568754 16 8 0 1.909467 0.321089 -0.356852 17 8 0 2.375559 0.351339 0.883150 18 1 0 0.733710 2.331053 -0.313490 19 8 0 -0.768784 1.194765 -0.601441 20 8 0 -0.140644 2.284786 0.119590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0885264 1.2261771 0.8703432 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 504.3439720930 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 = 504.3317178384 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.859820786 A.U. after 23 cycles NFock= 23 Conv=0.32D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.38052 -19.33452 -19.31813 -19.31058 -10.37025 Alpha occ. eigenvalues -- -10.35930 -10.30538 -10.30243 -10.28243 -1.30014 Alpha occ. eigenvalues -- -1.22430 -1.02798 -0.98978 -0.89541 -0.86150 Alpha occ. eigenvalues -- -0.79046 -0.72512 -0.68910 -0.64288 -0.61608 Alpha occ. eigenvalues -- -0.60869 -0.59146 -0.56126 -0.54537 -0.53697 Alpha occ. eigenvalues -- -0.51539 -0.49943 -0.49466 -0.48409 -0.46554 Alpha occ. eigenvalues -- -0.44863 -0.43977 -0.43209 -0.39109 -0.38704 Alpha occ. eigenvalues -- -0.37771 -0.35925 Alpha virt. eigenvalues -- 0.02662 0.03408 0.03787 0.04279 0.05299 Alpha virt. eigenvalues -- 0.05580 0.05735 0.06096 0.06715 0.07808 Alpha virt. eigenvalues -- 0.08115 0.09258 0.10105 0.10718 0.11053 Alpha virt. eigenvalues -- 0.11430 0.11671 0.12120 0.12465 0.12866 Alpha virt. eigenvalues -- 0.13212 0.13270 0.14427 0.15061 0.15132 Alpha virt. eigenvalues -- 0.15413 0.16056 0.16405 0.16675 0.17342 Alpha virt. eigenvalues -- 0.17889 0.18452 0.19714 0.20260 0.20614 Alpha virt. eigenvalues -- 0.20671 0.21091 0.21737 0.22107 0.22805 Alpha virt. eigenvalues -- 0.23274 0.23676 0.24201 0.24679 0.25123 Alpha virt. eigenvalues -- 0.25564 0.25838 0.26423 0.26756 0.27948 Alpha virt. eigenvalues -- 0.28293 0.28826 0.29389 0.29847 0.30040 Alpha virt. eigenvalues -- 0.30547 0.31620 0.31871 0.32143 0.32413 Alpha virt. eigenvalues -- 0.33906 0.34060 0.34478 0.34941 0.35938 Alpha virt. eigenvalues -- 0.36222 0.36788 0.36832 0.37618 0.37789 Alpha virt. eigenvalues -- 0.38262 0.38329 0.38702 0.39164 0.39611 Alpha virt. eigenvalues -- 0.40067 0.41315 0.41496 0.41985 0.42649 Alpha virt. eigenvalues -- 0.43001 0.43098 0.43881 0.44243 0.44315 Alpha virt. eigenvalues -- 0.44647 0.45023 0.45965 0.46398 0.46776 Alpha virt. eigenvalues -- 0.47305 0.48087 0.48508 0.49462 0.49662 Alpha virt. eigenvalues -- 0.50009 0.50752 0.51462 0.52118 0.52391 Alpha virt. eigenvalues -- 0.52859 0.53653 0.54531 0.54848 0.55508 Alpha virt. eigenvalues -- 0.55909 0.56249 0.57219 0.57836 0.58122 Alpha virt. eigenvalues -- 0.59109 0.59484 0.59889 0.60632 0.61005 Alpha virt. eigenvalues -- 0.62015 0.62453 0.62859 0.63413 0.64847 Alpha virt. eigenvalues -- 0.65513 0.66211 0.67311 0.68178 0.68448 Alpha virt. eigenvalues -- 0.68832 0.70283 0.71136 0.71576 0.72614 Alpha virt. eigenvalues -- 0.73406 0.74669 0.75288 0.75997 0.76642 Alpha virt. eigenvalues -- 0.77577 0.77870 0.78880 0.79083 0.79788 Alpha virt. eigenvalues -- 0.80130 0.80671 0.81266 0.82567 0.82993 Alpha virt. eigenvalues -- 0.83718 0.84187 0.84291 0.84992 0.85856 Alpha virt. eigenvalues -- 0.86842 0.86863 0.87527 0.88076 0.88630 Alpha virt. eigenvalues -- 0.89510 0.90002 0.90236 0.91174 0.92718 Alpha virt. eigenvalues -- 0.92805 0.93411 0.93563 0.94247 0.94705 Alpha virt. eigenvalues -- 0.95530 0.95900 0.96233 0.97071 0.97907 Alpha virt. eigenvalues -- 0.98372 0.99057 0.99930 1.00582 1.00892 Alpha virt. eigenvalues -- 1.01852 1.02518 1.02843 1.04099 1.04286 Alpha virt. eigenvalues -- 1.04670 1.05689 1.06676 1.07651 1.07894 Alpha virt. eigenvalues -- 1.08361 1.08853 1.09274 1.09891 1.10866 Alpha virt. eigenvalues -- 1.11490 1.11962 1.12738 1.13548 1.14245 Alpha virt. eigenvalues -- 1.14521 1.15832 1.16449 1.17680 1.18340 Alpha virt. eigenvalues -- 1.18577 1.19644 1.20171 1.20687 1.21668 Alpha virt. eigenvalues -- 1.22480 1.23040 1.24093 1.24799 1.25197 Alpha virt. eigenvalues -- 1.26404 1.26970 1.27384 1.28016 1.29441 Alpha virt. eigenvalues -- 1.30853 1.32041 1.32257 1.32522 1.34451 Alpha virt. eigenvalues -- 1.35168 1.35657 1.35818 1.36218 1.37401 Alpha virt. eigenvalues -- 1.37996 1.38707 1.39366 1.39875 1.41763 Alpha virt. eigenvalues -- 1.42648 1.43745 1.44158 1.44342 1.45518 Alpha virt. eigenvalues -- 1.47263 1.48168 1.49101 1.50002 1.51051 Alpha virt. eigenvalues -- 1.51247 1.52142 1.53185 1.53340 1.54074 Alpha virt. eigenvalues -- 1.54272 1.54873 1.55815 1.56304 1.56956 Alpha virt. eigenvalues -- 1.57983 1.58562 1.58892 1.59809 1.60480 Alpha virt. eigenvalues -- 1.60689 1.61838 1.61975 1.62754 1.65386 Alpha virt. eigenvalues -- 1.65684 1.66826 1.67631 1.68046 1.68435 Alpha virt. eigenvalues -- 1.69044 1.69786 1.70773 1.71136 1.72389 Alpha virt. eigenvalues -- 1.72529 1.73861 1.73993 1.75022 1.76072 Alpha virt. eigenvalues -- 1.76829 1.77192 1.78344 1.80088 1.80696 Alpha virt. eigenvalues -- 1.80923 1.82050 1.82841 1.83769 1.84533 Alpha virt. eigenvalues -- 1.84961 1.86277 1.86914 1.88039 1.88614 Alpha virt. eigenvalues -- 1.89712 1.90927 1.92397 1.93028 1.93764 Alpha virt. eigenvalues -- 1.95214 1.96209 1.96789 1.97633 1.99308 Alpha virt. eigenvalues -- 1.99629 2.01169 2.02936 2.03368 2.04480 Alpha virt. eigenvalues -- 2.05576 2.06083 2.07323 2.08710 2.09747 Alpha virt. eigenvalues -- 2.10539 2.12492 2.12877 2.12941 2.13557 Alpha virt. eigenvalues -- 2.15150 2.15953 2.16111 2.17130 2.17693 Alpha virt. eigenvalues -- 2.19262 2.20434 2.20904 2.22285 2.24353 Alpha virt. eigenvalues -- 2.25588 2.26131 2.27392 2.27870 2.29116 Alpha virt. eigenvalues -- 2.29711 2.31827 2.32462 2.33544 2.34868 Alpha virt. eigenvalues -- 2.35042 2.37108 2.38435 2.39185 2.40835 Alpha virt. eigenvalues -- 2.42898 2.44625 2.46308 2.46637 2.47902 Alpha virt. eigenvalues -- 2.48414 2.51002 2.52488 2.53361 2.56071 Alpha virt. eigenvalues -- 2.57163 2.59188 2.61037 2.62040 2.63408 Alpha virt. eigenvalues -- 2.66619 2.67897 2.68451 2.71102 2.72939 Alpha virt. eigenvalues -- 2.74052 2.77200 2.78546 2.80359 2.81245 Alpha virt. eigenvalues -- 2.82965 2.83746 2.85505 2.87675 2.88831 Alpha virt. eigenvalues -- 2.91575 2.92812 2.95159 2.97453 2.98760 Alpha virt. eigenvalues -- 3.01377 3.01957 3.06002 3.06235 3.09664 Alpha virt. eigenvalues -- 3.09993 3.13996 3.15270 3.18723 3.20042 Alpha virt. eigenvalues -- 3.21030 3.23222 3.24041 3.24934 3.26363 Alpha virt. eigenvalues -- 3.27797 3.28652 3.30319 3.31925 3.34229 Alpha virt. eigenvalues -- 3.34686 3.37953 3.39842 3.41007 3.41981 Alpha virt. eigenvalues -- 3.42952 3.44438 3.45227 3.45737 3.47383 Alpha virt. eigenvalues -- 3.48759 3.49760 3.50967 3.51850 3.53661 Alpha virt. eigenvalues -- 3.54372 3.56633 3.57790 3.58545 3.60696 Alpha virt. eigenvalues -- 3.61352 3.63550 3.63912 3.64912 3.67403 Alpha virt. eigenvalues -- 3.67788 3.69602 3.70476 3.71078 3.72939 Alpha virt. eigenvalues -- 3.73410 3.74651 3.75603 3.76039 3.78171 Alpha virt. eigenvalues -- 3.79471 3.80424 3.81364 3.82303 3.85160 Alpha virt. eigenvalues -- 3.85828 3.86703 3.88816 3.92102 3.93205 Alpha virt. eigenvalues -- 3.95544 3.95982 3.96821 3.98137 4.00478 Alpha virt. eigenvalues -- 4.01725 4.02460 4.03030 4.04074 4.04616 Alpha virt. eigenvalues -- 4.05125 4.06908 4.07574 4.10078 4.10521 Alpha virt. eigenvalues -- 4.10857 4.12082 4.13929 4.15328 4.16667 Alpha virt. eigenvalues -- 4.18059 4.20159 4.21001 4.23052 4.25059 Alpha virt. eigenvalues -- 4.25528 4.26649 4.28620 4.30781 4.31846 Alpha virt. eigenvalues -- 4.32894 4.36386 4.36834 4.38401 4.38947 Alpha virt. eigenvalues -- 4.41982 4.43284 4.43889 4.46459 4.48946 Alpha virt. eigenvalues -- 4.49345 4.51787 4.52633 4.53931 4.54894 Alpha virt. eigenvalues -- 4.56366 4.58438 4.58648 4.59946 4.60602 Alpha virt. eigenvalues -- 4.61572 4.62907 4.63967 4.65689 4.69296 Alpha virt. eigenvalues -- 4.69972 4.71124 4.73250 4.75561 4.79519 Alpha virt. eigenvalues -- 4.81551 4.82026 4.85291 4.86009 4.86660 Alpha virt. eigenvalues -- 4.87750 4.88956 4.91789 4.93027 4.93312 Alpha virt. eigenvalues -- 4.95536 4.97614 4.98207 4.99508 5.01598 Alpha virt. eigenvalues -- 5.02093 5.06010 5.06872 5.08465 5.09388 Alpha virt. eigenvalues -- 5.10398 5.13374 5.14065 5.16456 5.17177 Alpha virt. eigenvalues -- 5.17700 5.18908 5.21040 5.22410 5.23043 Alpha virt. eigenvalues -- 5.26587 5.28847 5.29799 5.31061 5.33679 Alpha virt. eigenvalues -- 5.36331 5.38469 5.40473 5.41868 5.44393 Alpha virt. eigenvalues -- 5.47544 5.48530 5.50705 5.53492 5.55386 Alpha virt. eigenvalues -- 5.58704 5.59219 5.64968 5.66718 5.68230 Alpha virt. eigenvalues -- 5.74048 5.74722 5.78468 5.81026 5.86044 Alpha virt. eigenvalues -- 5.88429 5.90945 5.92952 5.94133 5.94860 Alpha virt. eigenvalues -- 5.97277 5.98813 6.01563 6.04176 6.07178 Alpha virt. eigenvalues -- 6.15988 6.21216 6.24184 6.25522 6.28853 Alpha virt. eigenvalues -- 6.29981 6.34097 6.35328 6.38941 6.45956 Alpha virt. eigenvalues -- 6.48144 6.48785 6.50875 6.52851 6.53903 Alpha virt. eigenvalues -- 6.55773 6.58395 6.60832 6.61812 6.63600 Alpha virt. eigenvalues -- 6.65914 6.68055 6.68816 6.72970 6.75437 Alpha virt. eigenvalues -- 6.79775 6.80658 6.81248 6.89146 6.89386 Alpha virt. eigenvalues -- 6.90929 6.95357 6.95691 7.00272 7.01120 Alpha virt. eigenvalues -- 7.03738 7.07053 7.10208 7.11148 7.15025 Alpha virt. eigenvalues -- 7.16631 7.19477 7.23151 7.26302 7.33816 Alpha virt. eigenvalues -- 7.37808 7.42769 7.45411 7.60751 7.72317 Alpha virt. eigenvalues -- 7.77077 7.82722 7.91785 8.14718 8.25416 Alpha virt. eigenvalues -- 8.33089 13.34157 14.95358 15.32119 15.49074 Alpha virt. eigenvalues -- 17.13726 17.18896 17.45146 17.91649 18.99075 Beta occ. eigenvalues -- -19.37208 -19.31814 -19.31732 -19.31056 -10.37057 Beta occ. eigenvalues -- -10.35903 -10.30539 -10.30230 -10.28242 -1.27192 Beta occ. eigenvalues -- -1.22389 -1.02604 -0.96113 -0.89019 -0.85453 Beta occ. eigenvalues -- -0.78888 -0.71955 -0.68544 -0.64172 -0.60531 Beta occ. eigenvalues -- -0.59290 -0.57617 -0.55103 -0.53882 -0.51535 Beta occ. eigenvalues -- -0.50977 -0.49683 -0.48384 -0.47848 -0.46197 Beta occ. eigenvalues -- -0.44359 -0.43793 -0.43143 -0.38489 -0.36994 Beta occ. eigenvalues -- -0.35747 Beta virt. eigenvalues -- -0.04498 0.02671 0.03413 0.03809 0.04277 Beta virt. eigenvalues -- 0.05322 0.05581 0.05753 0.06111 0.06750 Beta virt. eigenvalues -- 0.07817 0.08157 0.09266 0.10127 0.10896 Beta virt. eigenvalues -- 0.11102 0.11449 0.11689 0.12151 0.12556 Beta virt. eigenvalues -- 0.12892 0.13291 0.13369 0.14475 0.15083 Beta virt. eigenvalues -- 0.15158 0.15492 0.16099 0.16441 0.16996 Beta virt. eigenvalues -- 0.17430 0.17979 0.18589 0.19719 0.20317 Beta virt. eigenvalues -- 0.20682 0.20755 0.21461 0.21889 0.22468 Beta virt. eigenvalues -- 0.23010 0.23294 0.23739 0.24288 0.24743 Beta virt. eigenvalues -- 0.25161 0.25652 0.25892 0.26468 0.26903 Beta virt. eigenvalues -- 0.27982 0.28427 0.29027 0.29474 0.29912 Beta virt. eigenvalues -- 0.30131 0.30581 0.31640 0.31899 0.32165 Beta virt. eigenvalues -- 0.32477 0.33942 0.34099 0.34488 0.34962 Beta virt. eigenvalues -- 0.35962 0.36268 0.36814 0.36888 0.37675 Beta virt. eigenvalues -- 0.37797 0.38292 0.38371 0.38715 0.39196 Beta virt. eigenvalues -- 0.39642 0.40086 0.41343 0.41505 0.42029 Beta virt. eigenvalues -- 0.42702 0.43046 0.43166 0.43902 0.44258 Beta virt. eigenvalues -- 0.44333 0.44659 0.45068 0.45999 0.46423 Beta virt. eigenvalues -- 0.46791 0.47323 0.48119 0.48504 0.49477 Beta virt. eigenvalues -- 0.49679 0.50056 0.50767 0.51472 0.52127 Beta virt. eigenvalues -- 0.52432 0.52868 0.53679 0.54578 0.54863 Beta virt. eigenvalues -- 0.55528 0.55936 0.56269 0.57339 0.57886 Beta virt. eigenvalues -- 0.58154 0.59227 0.59506 0.59935 0.60695 Beta virt. eigenvalues -- 0.61051 0.62034 0.62543 0.62896 0.63443 Beta virt. eigenvalues -- 0.64942 0.65518 0.66232 0.67431 0.68208 Beta virt. eigenvalues -- 0.68499 0.68864 0.70308 0.71152 0.71598 Beta virt. eigenvalues -- 0.72653 0.73539 0.74754 0.75331 0.76017 Beta virt. eigenvalues -- 0.76676 0.77648 0.77923 0.78922 0.79128 Beta virt. eigenvalues -- 0.79839 0.80174 0.80736 0.81637 0.82798 Beta virt. eigenvalues -- 0.83067 0.83823 0.84304 0.84350 0.85048 Beta virt. eigenvalues -- 0.85914 0.86900 0.87072 0.87597 0.88091 Beta virt. eigenvalues -- 0.88690 0.89650 0.90028 0.90352 0.91266 Beta virt. eigenvalues -- 0.92757 0.92965 0.93408 0.93631 0.94337 Beta virt. eigenvalues -- 0.94765 0.95618 0.96007 0.96264 0.97168 Beta virt. eigenvalues -- 0.98023 0.98425 0.99185 0.99981 1.00609 Beta virt. eigenvalues -- 1.00915 1.01881 1.02581 1.02968 1.04146 Beta virt. eigenvalues -- 1.04397 1.04707 1.05753 1.06815 1.07744 Beta virt. eigenvalues -- 1.07936 1.08463 1.08880 1.09312 1.09909 Beta virt. eigenvalues -- 1.10887 1.11554 1.11994 1.12826 1.13736 Beta virt. eigenvalues -- 1.14298 1.14571 1.15861 1.16602 1.17695 Beta virt. eigenvalues -- 1.18401 1.18609 1.19713 1.20195 1.20798 Beta virt. eigenvalues -- 1.21718 1.22503 1.23060 1.24103 1.24859 Beta virt. eigenvalues -- 1.25208 1.26525 1.27028 1.27413 1.28035 Beta virt. eigenvalues -- 1.29477 1.30939 1.32089 1.32319 1.32547 Beta virt. eigenvalues -- 1.34490 1.35411 1.35724 1.35879 1.36295 Beta virt. eigenvalues -- 1.37437 1.38072 1.38842 1.39513 1.39943 Beta virt. eigenvalues -- 1.41945 1.42692 1.43840 1.44210 1.44530 Beta virt. eigenvalues -- 1.45625 1.47345 1.48282 1.49123 1.50031 Beta virt. eigenvalues -- 1.51097 1.51299 1.52263 1.53240 1.53367 Beta virt. eigenvalues -- 1.54206 1.54385 1.54907 1.55868 1.56341 Beta virt. eigenvalues -- 1.57009 1.58150 1.58599 1.58992 1.59855 Beta virt. eigenvalues -- 1.60508 1.60749 1.61923 1.62055 1.62817 Beta virt. eigenvalues -- 1.65474 1.65912 1.66919 1.67661 1.68088 Beta virt. eigenvalues -- 1.68494 1.69118 1.69845 1.70817 1.71199 Beta virt. eigenvalues -- 1.72432 1.72575 1.73903 1.74079 1.75061 Beta virt. eigenvalues -- 1.76118 1.76878 1.77228 1.78439 1.80187 Beta virt. eigenvalues -- 1.80768 1.80984 1.82121 1.82929 1.83794 Beta virt. eigenvalues -- 1.84618 1.85082 1.86347 1.87149 1.88141 Beta virt. eigenvalues -- 1.88707 1.89819 1.90986 1.92511 1.93158 Beta virt. eigenvalues -- 1.93842 1.95276 1.96333 1.96948 1.97777 Beta virt. eigenvalues -- 1.99453 2.00082 2.01245 2.03051 2.03677 Beta virt. eigenvalues -- 2.04684 2.05730 2.06232 2.07510 2.09434 Beta virt. eigenvalues -- 2.09938 2.10627 2.12645 2.13242 2.13346 Beta virt. eigenvalues -- 2.14245 2.15216 2.16121 2.16283 2.17635 Beta virt. eigenvalues -- 2.17806 2.19432 2.20546 2.21274 2.22608 Beta virt. eigenvalues -- 2.24662 2.26129 2.26445 2.27782 2.28236 Beta virt. eigenvalues -- 2.29220 2.29902 2.32109 2.33015 2.33905 Beta virt. eigenvalues -- 2.35258 2.35431 2.37423 2.38721 2.39600 Beta virt. eigenvalues -- 2.40966 2.43009 2.44779 2.46698 2.46968 Beta virt. eigenvalues -- 2.48167 2.48539 2.51246 2.52668 2.53572 Beta virt. eigenvalues -- 2.56298 2.57587 2.59759 2.61397 2.62171 Beta virt. eigenvalues -- 2.63715 2.66798 2.68150 2.68621 2.71318 Beta virt. eigenvalues -- 2.73072 2.74321 2.77388 2.79028 2.80458 Beta virt. eigenvalues -- 2.81666 2.83158 2.83925 2.85709 2.88011 Beta virt. eigenvalues -- 2.89077 2.91862 2.93012 2.95378 2.97753 Beta virt. eigenvalues -- 2.98881 3.01569 3.02317 3.06216 3.06397 Beta virt. eigenvalues -- 3.09831 3.10410 3.14137 3.15333 3.18917 Beta virt. eigenvalues -- 3.20355 3.21194 3.23486 3.24279 3.25048 Beta virt. eigenvalues -- 3.26493 3.27991 3.29334 3.30454 3.32279 Beta virt. eigenvalues -- 3.34284 3.34843 3.38048 3.40157 3.41033 Beta virt. eigenvalues -- 3.42116 3.43027 3.44477 3.45300 3.45904 Beta virt. eigenvalues -- 3.47456 3.48830 3.49844 3.51021 3.52016 Beta virt. eigenvalues -- 3.53742 3.54487 3.56853 3.57854 3.58606 Beta virt. eigenvalues -- 3.60754 3.61426 3.63609 3.64005 3.64936 Beta virt. eigenvalues -- 3.67436 3.67871 3.69633 3.70520 3.71118 Beta virt. eigenvalues -- 3.72983 3.73459 3.74697 3.75622 3.76119 Beta virt. eigenvalues -- 3.78218 3.79496 3.80489 3.81388 3.82344 Beta virt. eigenvalues -- 3.85215 3.85911 3.86769 3.88883 3.92173 Beta virt. eigenvalues -- 3.93291 3.95612 3.96048 3.96837 3.98241 Beta virt. eigenvalues -- 4.00516 4.01798 4.02561 4.03096 4.04134 Beta virt. eigenvalues -- 4.04673 4.05153 4.06967 4.07610 4.10181 Beta virt. eigenvalues -- 4.10605 4.11059 4.12233 4.14020 4.15445 Beta virt. eigenvalues -- 4.16760 4.18108 4.20329 4.21090 4.23131 Beta virt. eigenvalues -- 4.25232 4.25632 4.27131 4.28720 4.30838 Beta virt. eigenvalues -- 4.32140 4.33414 4.36565 4.37083 4.38556 Beta virt. eigenvalues -- 4.39057 4.42043 4.43630 4.44044 4.46609 Beta virt. eigenvalues -- 4.49082 4.49433 4.52244 4.52804 4.54409 Beta virt. eigenvalues -- 4.54988 4.56535 4.58689 4.59709 4.60044 Beta virt. eigenvalues -- 4.61011 4.61685 4.63786 4.64030 4.65781 Beta virt. eigenvalues -- 4.69652 4.70070 4.71663 4.73361 4.75741 Beta virt. eigenvalues -- 4.79632 4.81738 4.82100 4.85563 4.86229 Beta virt. eigenvalues -- 4.86911 4.88262 4.88983 4.91839 4.93077 Beta virt. eigenvalues -- 4.93367 4.95686 4.97677 4.98232 4.99559 Beta virt. eigenvalues -- 5.01660 5.02159 5.06047 5.07070 5.08503 Beta virt. eigenvalues -- 5.09406 5.10478 5.13439 5.14128 5.16615 Beta virt. eigenvalues -- 5.17213 5.17830 5.18956 5.21123 5.22432 Beta virt. eigenvalues -- 5.23072 5.26700 5.28867 5.29854 5.31106 Beta virt. eigenvalues -- 5.33719 5.36411 5.38513 5.40513 5.41897 Beta virt. eigenvalues -- 5.44426 5.47580 5.48572 5.50743 5.53584 Beta virt. eigenvalues -- 5.55418 5.58836 5.59282 5.65120 5.66785 Beta virt. eigenvalues -- 5.68600 5.74180 5.74746 5.78545 5.81726 Beta virt. eigenvalues -- 5.86152 5.88544 5.91011 5.93152 5.94929 Beta virt. eigenvalues -- 5.95370 5.97675 5.99699 6.02189 6.04379 Beta virt. eigenvalues -- 6.08357 6.16213 6.22059 6.25597 6.27479 Beta virt. eigenvalues -- 6.30574 6.31880 6.34974 6.37361 6.39100 Beta virt. eigenvalues -- 6.46996 6.49080 6.50366 6.51397 6.53045 Beta virt. eigenvalues -- 6.54140 6.56149 6.59515 6.61984 6.62733 Beta virt. eigenvalues -- 6.64630 6.66831 6.68590 6.70093 6.73927 Beta virt. eigenvalues -- 6.76787 6.80921 6.84883 6.85496 6.89405 Beta virt. eigenvalues -- 6.90017 6.91897 6.95820 6.97372 7.01184 Beta virt. eigenvalues -- 7.02698 7.04435 7.08171 7.11393 7.13629 Beta virt. eigenvalues -- 7.16890 7.17379 7.20913 7.25365 7.26909 Beta virt. eigenvalues -- 7.34229 7.38963 7.42949 7.48115 7.60799 Beta virt. eigenvalues -- 7.72519 7.77603 7.83171 7.93007 8.14748 Beta virt. eigenvalues -- 8.26368 8.33160 13.37058 14.95366 15.33415 Beta virt. eigenvalues -- 15.49075 17.13731 17.18895 17.45176 17.91658 Beta virt. eigenvalues -- 18.99095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.148389 0.306170 0.346678 0.538939 -0.258702 -0.207172 2 H 0.306170 0.408624 -0.012176 -0.025537 0.011446 0.023760 3 H 0.346678 -0.012176 0.366144 -0.006248 -0.002409 0.000873 4 H 0.538939 -0.025537 -0.006248 0.444349 -0.081749 -0.057315 5 C -0.258702 0.011446 -0.002409 -0.081749 6.145529 0.437014 6 H -0.207172 0.023760 0.000873 -0.057315 0.437014 0.753552 7 C 0.120540 -0.009122 -0.011436 0.024989 -0.195294 -0.199717 8 H -0.040683 -0.025701 0.000767 -0.000193 -0.029132 -0.006147 9 C -0.000124 -0.005316 0.004264 0.006598 0.002359 -0.050675 10 H -0.015415 -0.000052 -0.007471 -0.001334 0.018903 0.010622 11 H 0.019268 -0.003425 0.003934 0.002990 -0.086378 -0.050009 12 C 0.002731 0.002108 -0.001417 -0.000085 -0.029572 0.004083 13 H 0.000014 0.000041 -0.000129 0.000033 0.001812 0.001051 14 H 0.001350 0.000004 -0.000033 0.000108 -0.003796 -0.000944 15 H 0.000009 0.000902 -0.000289 -0.000079 0.002100 0.000958 16 O 0.045248 -0.003181 0.000945 -0.005731 -0.198152 -0.033136 17 O 0.000359 0.042896 0.002947 -0.014256 -0.098468 0.003650 18 H -0.001154 -0.000300 0.000102 -0.000117 -0.006705 0.000383 19 O 0.001644 0.002503 0.001358 -0.003155 0.051423 0.072089 20 O 0.004634 -0.000271 0.000938 0.000167 -0.025359 -0.005057 7 8 9 10 11 12 1 C 0.120540 -0.040683 -0.000124 -0.015415 0.019268 0.002731 2 H -0.009122 -0.025701 -0.005316 -0.000052 -0.003425 0.002108 3 H -0.011436 0.000767 0.004264 -0.007471 0.003934 -0.001417 4 H 0.024989 -0.000193 0.006598 -0.001334 0.002990 -0.000085 5 C -0.195294 -0.029132 0.002359 0.018903 -0.086378 -0.029572 6 H -0.199717 -0.006147 -0.050675 0.010622 -0.050009 0.004083 7 C 5.509315 0.263664 -0.138788 -0.016193 -0.011971 0.024439 8 H 0.263664 0.657387 -0.083626 0.011491 0.003696 -0.034537 9 C -0.138788 -0.083626 5.947631 0.385922 0.481640 0.006200 10 H -0.016193 0.011491 0.385922 0.387270 -0.028502 -0.030958 11 H -0.011971 0.003696 0.481640 -0.028502 0.481114 -0.028989 12 C 0.024439 -0.034537 0.006200 -0.030958 -0.028989 5.908506 13 H -0.004398 -0.005732 -0.000889 0.002355 -0.011255 0.380043 14 H -0.013198 -0.003143 -0.021303 -0.009126 0.005815 0.425629 15 H 0.002804 -0.014983 0.014561 -0.001054 -0.002878 0.378516 16 O 0.031339 0.010487 0.013833 -0.000391 0.011164 0.001106 17 O 0.027797 -0.029042 -0.004466 -0.000337 -0.001809 0.002551 18 H 0.000680 0.009664 0.002533 0.000517 -0.000999 -0.002246 19 O -0.140010 -0.099559 0.050922 -0.012502 0.003284 0.010404 20 O -0.061808 -0.014492 -0.005739 0.001405 -0.004226 0.008389 13 14 15 16 17 18 1 C 0.000014 0.001350 0.000009 0.045248 0.000359 -0.001154 2 H 0.000041 0.000004 0.000902 -0.003181 0.042896 -0.000300 3 H -0.000129 -0.000033 -0.000289 0.000945 0.002947 0.000102 4 H 0.000033 0.000108 -0.000079 -0.005731 -0.014256 -0.000117 5 C 0.001812 -0.003796 0.002100 -0.198152 -0.098468 -0.006705 6 H 0.001051 -0.000944 0.000958 -0.033136 0.003650 0.000383 7 C -0.004398 -0.013198 0.002804 0.031339 0.027797 0.000680 8 H -0.005732 -0.003143 -0.014983 0.010487 -0.029042 0.009664 9 C -0.000889 -0.021303 0.014561 0.013833 -0.004466 0.002533 10 H 0.002355 -0.009126 -0.001054 -0.000391 -0.000337 0.000517 11 H -0.011255 0.005815 -0.002878 0.011164 -0.001809 -0.000999 12 C 0.380043 0.425629 0.378516 0.001106 0.002551 -0.002246 13 H 0.342510 -0.008479 0.013885 0.000200 0.000316 0.000120 14 H -0.008479 0.370676 -0.005298 -0.000219 0.000192 0.000034 15 H 0.013885 -0.005298 0.355093 -0.000397 0.000401 -0.000561 16 O 0.000200 -0.000219 -0.000397 8.633621 -0.238590 -0.001686 17 O 0.000316 0.000192 0.000401 -0.238590 8.692617 0.003049 18 H 0.000120 0.000034 -0.000561 -0.001686 0.003049 0.554948 19 O -0.013522 0.006323 0.000110 -0.010101 -0.002802 0.030084 20 O 0.003724 -0.000572 -0.001471 -0.011700 0.008259 0.182573 19 20 1 C 0.001644 0.004634 2 H 0.002503 -0.000271 3 H 0.001358 0.000938 4 H -0.003155 0.000167 5 C 0.051423 -0.025359 6 H 0.072089 -0.005057 7 C -0.140010 -0.061808 8 H -0.099559 -0.014492 9 C 0.050922 -0.005739 10 H -0.012502 0.001405 11 H 0.003284 -0.004226 12 C 0.010404 0.008389 13 H -0.013522 0.003724 14 H 0.006323 -0.000572 15 H 0.000110 -0.001471 16 O -0.010101 -0.011700 17 O -0.002802 0.008259 18 H 0.030084 0.182573 19 O 8.749172 -0.158455 20 O -0.158455 8.468545 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011377 0.002329 -0.002113 -0.000291 -0.003857 -0.000426 2 H 0.002329 0.000062 -0.001137 0.001075 0.001054 -0.000681 3 H -0.002113 -0.001137 0.005907 -0.006756 0.007000 0.000475 4 H -0.000291 0.001075 -0.006756 0.009316 -0.007250 0.000442 5 C -0.003857 0.001054 0.007000 -0.007250 -0.003963 0.002470 6 H -0.000426 -0.000681 0.000475 0.000442 0.002470 -0.001248 7 C 0.004150 0.004270 -0.007470 0.004688 -0.006641 0.001429 8 H -0.001663 -0.002398 0.002896 -0.001434 0.002540 0.000473 9 C -0.001730 -0.001452 0.000751 -0.000385 -0.009344 -0.002154 10 H -0.000302 -0.000208 0.000048 0.000148 -0.001067 0.000133 11 H 0.000213 -0.000032 -0.000065 0.000001 -0.001447 0.000085 12 C 0.000553 0.000517 -0.001249 0.000526 -0.002080 -0.000389 13 H -0.000046 0.000034 -0.000042 0.000019 0.000262 0.000049 14 H 0.000036 0.000060 -0.000094 0.000051 -0.000029 -0.000049 15 H 0.000075 0.000129 -0.000139 0.000049 0.000136 0.000001 16 O -0.000524 0.000489 -0.001169 0.003001 -0.011690 0.003481 17 O -0.002694 -0.005821 0.002182 -0.006423 0.011209 0.000564 18 H 0.000137 0.000002 0.000006 0.000005 0.000141 0.000139 19 O -0.000502 -0.000480 0.000598 -0.000367 0.003794 -0.000202 20 O 0.000210 -0.000009 -0.000027 0.000072 -0.002173 -0.000270 7 8 9 10 11 12 1 C 0.004150 -0.001663 -0.001730 -0.000302 0.000213 0.000553 2 H 0.004270 -0.002398 -0.001452 -0.000208 -0.000032 0.000517 3 H -0.007470 0.002896 0.000751 0.000048 -0.000065 -0.001249 4 H 0.004688 -0.001434 -0.000385 0.000148 0.000001 0.000526 5 C -0.006641 0.002540 -0.009344 -0.001067 -0.001447 -0.002080 6 H 0.001429 0.000473 -0.002154 0.000133 0.000085 -0.000389 7 C 0.083364 -0.028250 -0.013306 0.001299 -0.004238 -0.005083 8 H -0.028250 0.039007 -0.012311 0.000829 0.000420 -0.007899 9 C -0.013306 -0.012311 0.026410 -0.000464 0.002672 0.008847 10 H 0.001299 0.000829 -0.000464 0.000988 -0.000016 -0.000696 11 H -0.004238 0.000420 0.002672 -0.000016 0.001033 0.001029 12 C -0.005083 -0.007899 0.008847 -0.000696 0.001029 0.005571 13 H -0.001775 -0.002224 0.002378 -0.000187 -0.000208 0.001146 14 H -0.002399 -0.001874 0.000908 -0.000917 0.000296 0.001917 15 H 0.000557 -0.001516 0.000856 0.000026 -0.000055 0.000110 16 O -0.013026 0.015057 0.000661 0.000070 0.000203 -0.001282 17 O 0.009425 -0.008943 0.000893 0.000128 0.000017 0.000884 18 H 0.000537 -0.000613 0.000053 -0.000013 0.000001 0.000065 19 O -0.008384 0.007708 -0.003474 0.000417 0.000457 -0.002213 20 O 0.000280 -0.000314 0.001193 0.000088 0.000047 0.000132 13 14 15 16 17 18 1 C -0.000046 0.000036 0.000075 -0.000524 -0.002694 0.000137 2 H 0.000034 0.000060 0.000129 0.000489 -0.005821 0.000002 3 H -0.000042 -0.000094 -0.000139 -0.001169 0.002182 0.000006 4 H 0.000019 0.000051 0.000049 0.003001 -0.006423 0.000005 5 C 0.000262 -0.000029 0.000136 -0.011690 0.011209 0.000141 6 H 0.000049 -0.000049 0.000001 0.003481 0.000564 0.000139 7 C -0.001775 -0.002399 0.000557 -0.013026 0.009425 0.000537 8 H -0.002224 -0.001874 -0.001516 0.015057 -0.008943 -0.000613 9 C 0.002378 0.000908 0.000856 0.000661 0.000893 0.000053 10 H -0.000187 -0.000917 0.000026 0.000070 0.000128 -0.000013 11 H -0.000208 0.000296 -0.000055 0.000203 0.000017 0.000001 12 C 0.001146 0.001917 0.000110 -0.001282 0.000884 0.000065 13 H 0.000538 0.000791 0.000045 -0.000303 0.000107 0.000023 14 H 0.000791 0.001821 0.000049 -0.000121 0.000069 0.000007 15 H 0.000045 0.000049 -0.000036 -0.000269 0.000190 0.000020 16 O -0.000303 -0.000121 -0.000269 0.434226 -0.156192 -0.001450 17 O 0.000107 0.000069 0.000190 -0.156192 0.874508 0.000889 18 H 0.000023 0.000007 0.000020 -0.001450 0.000889 -0.000547 19 O -0.000769 -0.000522 -0.000338 0.004967 -0.003050 -0.000135 20 O -0.000042 0.000039 -0.000048 -0.001713 0.002552 -0.000073 19 20 1 C -0.000502 0.000210 2 H -0.000480 -0.000009 3 H 0.000598 -0.000027 4 H -0.000367 0.000072 5 C 0.003794 -0.002173 6 H -0.000202 -0.000270 7 C -0.008384 0.000280 8 H 0.007708 -0.000314 9 C -0.003474 0.001193 10 H 0.000417 0.000088 11 H 0.000457 0.000047 12 C -0.002213 0.000132 13 H -0.000769 -0.000042 14 H -0.000522 0.000039 15 H -0.000338 -0.000048 16 O 0.004967 -0.001713 17 O -0.003050 0.002552 18 H -0.000135 -0.000073 19 O 0.003478 -0.000975 20 O -0.000975 0.003982 Mulliken charges and spin densities: 1 2 1 C -1.012724 0.004933 2 H 0.286630 -0.002194 3 H 0.312659 -0.000398 4 H 0.177626 -0.003514 5 C 0.345133 -0.020937 6 H 0.302137 0.004322 7 C 0.796369 0.019427 8 H 0.429813 -0.000509 9 C -0.605537 0.001001 10 H 0.304850 0.000303 11 H 0.217535 0.000416 12 C -1.026900 0.000407 13 H 0.298299 -0.000204 14 H 0.255983 0.000039 15 H 0.257668 -0.000159 16 O -0.244660 0.274417 17 O -0.395265 0.720492 18 H 0.229081 -0.000806 19 O -0.539212 0.000009 20 O -0.389485 0.002953 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.235809 -0.001173 5 C 0.647270 -0.016615 7 C 1.226182 0.018918 9 C -0.083151 0.001721 12 C -0.214951 0.000084 16 O -0.244660 0.274417 17 O -0.395265 0.720492 19 O -0.539212 0.000009 20 O -0.160404 0.002147 Electronic spatial extent (au): = 1380.9978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6320 Y= -3.1742 Z= -0.9039 Tot= 3.3603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0652 YY= -54.5610 ZZ= -54.6910 XY= 1.8123 XZ= -2.9416 YZ= -0.1827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2928 YY= 1.2114 ZZ= 1.0815 XY= 1.8123 XZ= -2.9416 YZ= -0.1827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3787 YYY= 8.1448 ZZZ= -0.9997 XYY= 15.1872 XXY= -1.5718 XXZ= -5.0059 XZZ= 3.4773 YZZ= 2.5361 YYZ= -3.3049 XYZ= -2.1035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.4665 YYYY= -571.4331 ZZZZ= -146.9615 XXXY= -9.8043 XXXZ= -1.7256 YYYX= 23.8211 YYYZ= -7.4053 ZZZX= 3.7242 ZZZY= 0.3215 XXYY= -254.6955 XXZZ= -200.4466 YYZZ= -122.6360 XXYZ= -0.2122 YYXZ= -1.5041 ZZXY= 0.1547 N-N= 5.043317178384D+02 E-N=-2.175265588208D+03 KE= 4.946810447906D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00174 1.95762 0.69853 0.65299 2 H(1) -0.00007 -0.31432 -0.11216 -0.10484 3 H(1) -0.00049 -2.20817 -0.78793 -0.73656 4 H(1) -0.00018 -0.79220 -0.28268 -0.26425 5 C(13) -0.00957 -10.75983 -3.83937 -3.58909 6 H(1) -0.00003 -0.11657 -0.04159 -0.03888 7 C(13) 0.00550 6.18011 2.20522 2.06146 8 H(1) -0.00010 -0.44894 -0.16019 -0.14975 9 C(13) -0.00060 -0.67623 -0.24130 -0.22557 10 H(1) 0.00000 -0.01897 -0.00677 -0.00633 11 H(1) 0.00006 0.24629 0.08788 0.08215 12 C(13) 0.00064 0.72049 0.25709 0.24033 13 H(1) -0.00001 -0.04891 -0.01745 -0.01631 14 H(1) 0.00010 0.44733 0.15962 0.14921 15 H(1) 0.00000 -0.01645 -0.00587 -0.00549 16 O(17) 0.03991 -24.19240 -8.63245 -8.06972 17 O(17) 0.03779 -22.90920 -8.17457 -7.64169 18 H(1) -0.00011 -0.48344 -0.17250 -0.16126 19 O(17) -0.00004 0.02196 0.00784 0.00732 20 O(17) -0.00105 0.63702 0.22730 0.21249 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008235 0.015972 -0.007737 2 Atom -0.003492 0.008371 -0.004880 3 Atom -0.000982 0.003618 -0.002636 4 Atom -0.006203 0.010942 -0.004739 5 Atom 0.005290 -0.000333 -0.004956 6 Atom 0.000567 -0.002495 0.001928 7 Atom 0.018151 -0.013406 -0.004745 8 Atom 0.011860 -0.007931 -0.003929 9 Atom 0.003754 -0.001610 -0.002145 10 Atom 0.001849 -0.000103 -0.001746 11 Atom 0.001942 -0.001038 -0.000904 12 Atom 0.002859 -0.001431 -0.001428 13 Atom 0.001846 -0.000884 -0.000962 14 Atom 0.001157 -0.000496 -0.000661 15 Atom 0.001819 -0.001064 -0.000755 16 Atom 0.318214 0.359199 -0.677412 17 Atom 0.611401 0.652157 -1.263559 18 Atom -0.001411 0.007294 -0.005883 19 Atom 0.005845 -0.004986 -0.000859 20 Atom -0.000157 -0.001655 0.001812 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003739 0.003509 -0.004478 2 Atom 0.007167 -0.001392 -0.003106 3 Atom 0.003651 0.001151 0.001373 4 Atom 0.000246 0.000176 0.004353 5 Atom 0.009830 0.004351 0.004008 6 Atom 0.005612 0.009520 0.007405 7 Atom -0.004686 -0.014113 0.006762 8 Atom 0.002381 -0.003097 -0.000115 9 Atom 0.002111 0.000647 0.000235 10 Atom 0.002329 0.000125 0.000071 11 Atom 0.001321 0.001445 0.000591 12 Atom 0.000173 -0.000357 0.000046 13 Atom -0.000200 0.000177 -0.000032 14 Atom 0.000471 0.000046 0.000038 15 Atom 0.000383 -0.000710 -0.000049 16 Atom -1.065563 -0.400822 0.417572 17 Atom -2.157091 -0.792819 0.785349 18 Atom -0.010297 0.003072 -0.003627 19 Atom -0.002038 0.001505 0.000100 20 Atom -0.006925 -0.005994 0.003460 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0127 -1.701 -0.607 -0.567 0.7050 -0.1984 -0.6808 1 C(13) Bbb -0.0045 -0.602 -0.215 -0.201 0.6986 0.0288 0.7150 Bcc 0.0172 2.303 0.822 0.768 0.1222 0.9797 -0.1589 Baa -0.0069 -3.664 -1.307 -1.222 0.9004 -0.4328 -0.0455 2 H(1) Bbb -0.0055 -2.959 -1.056 -0.987 0.1239 0.1549 0.9801 Bcc 0.0124 6.623 2.363 2.209 0.4171 0.8881 -0.1931 Baa -0.0033 -1.779 -0.635 -0.593 -0.6861 0.2236 0.6924 3 H(1) Bbb -0.0027 -1.418 -0.506 -0.473 0.5466 -0.4697 0.6933 Bcc 0.0060 3.197 1.141 1.066 0.4802 0.8541 0.2000 Baa -0.0062 -3.329 -1.188 -1.110 0.9598 0.0559 -0.2750 4 H(1) Bbb -0.0058 -3.113 -1.111 -1.038 0.2802 -0.2449 0.9282 Bcc 0.0121 6.442 2.299 2.149 0.0155 0.9679 0.2507 Baa -0.0080 -1.073 -0.383 -0.358 -0.4621 0.7968 -0.3895 5 C(13) Bbb -0.0065 -0.871 -0.311 -0.291 -0.4578 0.1618 0.8742 Bcc 0.0145 1.944 0.694 0.648 0.7595 0.5822 0.2900 Baa -0.0088 -4.675 -1.668 -1.559 -0.5021 -0.4342 0.7479 6 H(1) Bbb -0.0068 -3.617 -1.290 -1.206 -0.6296 0.7764 0.0281 Bcc 0.0155 8.291 2.959 2.766 0.5929 0.4568 0.6632 Baa -0.0174 -2.338 -0.834 -0.780 -0.1169 0.8163 -0.5656 7 C(13) Bbb -0.0088 -1.175 -0.419 -0.392 0.4612 0.5490 0.6971 Bcc 0.0262 3.513 1.253 1.172 0.8796 -0.1794 -0.4407 Baa -0.0082 -4.391 -1.567 -1.465 -0.1274 0.9897 -0.0653 8 H(1) Bbb -0.0045 -2.393 -0.854 -0.798 0.1732 0.0870 0.9810 Bcc 0.0127 6.784 2.421 2.263 0.9766 0.1137 -0.1825 Baa -0.0023 -0.314 -0.112 -0.105 -0.3187 0.9445 -0.0792 9 C(13) Bbb -0.0022 -0.297 -0.106 -0.099 -0.1223 0.0419 0.9916 Bcc 0.0046 0.611 0.218 0.204 0.9399 0.3257 0.1021 Baa -0.0018 -0.934 -0.333 -0.312 -0.0799 0.0701 0.9943 10 H(1) Bbb -0.0017 -0.881 -0.314 -0.294 -0.5485 0.8298 -0.1026 Bcc 0.0034 1.815 0.648 0.606 0.8323 0.5536 0.0278 Baa -0.0016 -0.837 -0.299 -0.279 -0.0793 0.8240 -0.5610 11 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.4889 0.4583 0.7423 Bcc 0.0031 1.632 0.582 0.544 0.8687 0.3331 0.3665 Baa -0.0015 -0.202 -0.072 -0.068 0.0876 -0.6437 0.7603 12 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.0231 0.7643 0.6444 Bcc 0.0029 0.389 0.139 0.130 0.9959 0.0389 -0.0819 Baa -0.0010 -0.522 -0.186 -0.174 -0.0436 0.2409 0.9696 13 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.0858 0.9678 -0.2366 Bcc 0.0019 0.999 0.356 0.333 0.9954 -0.0729 0.0629 Baa -0.0007 -0.360 -0.128 -0.120 0.0855 -0.4198 0.9036 14 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 -0.2435 0.8706 0.4275 Bcc 0.0013 0.685 0.244 0.228 0.9661 0.2565 0.0277 Baa -0.0011 -0.599 -0.214 -0.200 -0.1760 0.9617 -0.2101 15 H(1) Bbb -0.0009 -0.494 -0.176 -0.165 0.2105 0.2453 0.9463 Bcc 0.0020 1.093 0.390 0.365 0.9616 0.1223 -0.2456 Baa -0.8279 59.904 21.375 19.982 0.1325 -0.2210 0.9662 16 O(17) Bbb -0.7267 52.583 18.763 17.540 0.7236 0.6877 0.0581 Bcc 1.5546 -112.486 -40.138 -37.521 -0.6774 0.6915 0.2510 Baa -1.5541 112.457 40.127 37.512 0.4031 0.0693 0.9125 17 O(17) Bbb -1.5218 110.114 39.292 36.730 0.6103 0.7227 -0.3244 Bcc 3.0759 -222.571 -79.419 -74.242 -0.6820 0.6877 0.2490 Baa -0.0084 -4.501 -1.606 -1.501 0.8220 0.4611 -0.3342 18 H(1) Bbb -0.0067 -3.598 -1.284 -1.200 0.1699 0.3615 0.9167 Bcc 0.0152 8.099 2.890 2.701 -0.5435 0.8104 -0.2188 Baa -0.0054 0.390 0.139 0.130 0.1889 0.9784 -0.0844 19 O(17) Bbb -0.0011 0.081 0.029 0.027 -0.1766 0.1184 0.9771 Bcc 0.0065 -0.471 -0.168 -0.157 0.9660 -0.1696 0.1951 Baa -0.0082 0.591 0.211 0.197 0.7233 0.6591 0.2058 20 O(17) Bbb -0.0029 0.210 0.075 0.070 0.2882 -0.5590 0.7775 Bcc 0.0111 -0.801 -0.286 -0.267 0.6275 -0.5031 -0.5943 --------------------------------------------------------------------------------- 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 6 -0.000569698 0.001001363 -0.000459141 2 1 -0.000455613 0.000739973 -0.003609872 3 1 0.001882132 0.003105487 0.001058639 4 1 -0.003656902 0.001306782 0.001053270 5 6 0.003625425 0.003402002 0.002244637 6 1 -0.000355938 -0.000259967 0.003291364 7 6 -0.001363040 0.003922366 -0.003114629 8 1 -0.000147644 -0.000980463 -0.002739588 9 6 0.000938591 0.000651085 0.000505225 10 1 -0.000469550 0.003547656 -0.001201229 11 1 0.000914219 0.000754390 0.003717516 12 6 0.000878333 -0.000577169 -0.000119438 13 1 0.001192864 -0.003417849 0.001195160 14 1 0.003471764 0.002461576 0.000542633 15 1 0.000087773 -0.000426918 -0.004069874 16 8 0.001367838 -0.005096865 0.017342516 17 8 -0.008691343 -0.001241593 -0.019278934 18 1 -0.010412809 -0.001083830 0.005173005 19 8 0.008739611 0.004299049 0.011129940 20 8 0.003023986 -0.012107074 -0.012661200 ------------------------------------------------------------------- Cartesian Forces: Max 0.019278934 RMS 0.005247833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021127150 RMS 0.003897120 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 --- 0.00247 0.00301 0.00325 0.00470 0.00591 Eigenvalues --- 0.00633 0.01189 0.03474 0.03549 0.04081 Eigenvalues --- 0.04541 0.04795 0.04924 0.05482 0.05561 Eigenvalues --- 0.05571 0.05798 0.07501 0.08115 0.08348 Eigenvalues --- 0.12218 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16555 0.17681 Eigenvalues --- 0.19425 0.19836 0.21922 0.25000 0.25000 Eigenvalues --- 0.28585 0.28952 0.29115 0.30142 0.33795 Eigenvalues --- 0.34018 0.34067 0.34096 0.34133 0.34203 Eigenvalues --- 0.34205 0.34268 0.34346 0.34409 0.34412 Eigenvalues --- 0.38241 0.39858 0.52006 0.60690 RFO step: Lambda=-3.67387526D-03 EMin= 2.46606826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03479516 RMS(Int)= 0.00052123 Iteration 2 RMS(Cart)= 0.00049046 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06640 -0.00362 0.00000 -0.01040 -0.01040 2.05600 R2 2.06751 -0.00372 0.00000 -0.01072 -0.01072 2.05679 R3 2.06881 -0.00400 0.00000 -0.01154 -0.01154 2.05726 R4 2.87682 -0.00696 0.00000 -0.02280 -0.02280 2.85402 R5 2.06989 -0.00325 0.00000 -0.00940 -0.00940 2.06049 R6 2.90878 -0.00752 0.00000 -0.02599 -0.02599 2.88280 R7 2.80285 -0.00985 0.00000 -0.02848 -0.02848 2.77437 R8 2.07217 -0.00287 0.00000 -0.00833 -0.00833 2.06384 R9 2.90104 -0.00745 0.00000 -0.02539 -0.02539 2.87565 R10 2.71747 -0.00964 0.00000 -0.02397 -0.02397 2.69350 R11 2.07168 -0.00376 0.00000 -0.01090 -0.01090 2.06078 R12 2.07678 -0.00387 0.00000 -0.01134 -0.01134 2.06544 R13 2.89764 -0.00642 0.00000 -0.02177 -0.02177 2.87586 R14 2.06646 -0.00379 0.00000 -0.01090 -0.01090 2.05556 R15 2.07106 -0.00428 0.00000 -0.01241 -0.01241 2.05864 R16 2.07299 -0.00406 0.00000 -0.01180 -0.01180 2.06119 R17 2.50398 -0.02113 0.00000 -0.03460 -0.03460 2.46938 R18 1.84594 -0.01166 0.00000 -0.02227 -0.02227 1.82367 R19 2.74016 -0.01684 0.00000 -0.04362 -0.04362 2.69654 A1 1.90106 0.00066 0.00000 0.00229 0.00227 1.90333 A2 1.89229 0.00071 0.00000 0.00506 0.00505 1.89735 A3 1.94807 -0.00095 0.00000 -0.00632 -0.00634 1.94174 A4 1.88411 0.00060 0.00000 0.00474 0.00474 1.88885 A5 1.91960 -0.00069 0.00000 -0.00461 -0.00462 1.91498 A6 1.91735 -0.00026 0.00000 -0.00064 -0.00064 1.91671 A7 1.94288 0.00054 0.00000 0.00225 0.00222 1.94510 A8 2.02772 -0.00213 0.00000 -0.01400 -0.01402 2.01370 A9 1.92239 0.00063 0.00000 0.00156 0.00153 1.92392 A10 1.89969 0.00063 0.00000 0.00266 0.00264 1.90233 A11 1.75901 -0.00002 0.00000 0.00934 0.00932 1.76833 A12 1.89248 0.00067 0.00000 0.00152 0.00149 1.89398 A13 1.91171 0.00047 0.00000 0.00036 0.00032 1.91202 A14 1.97073 -0.00201 0.00000 -0.01245 -0.01246 1.95826 A15 1.91250 0.00058 0.00000 0.00304 0.00304 1.91554 A16 1.92986 0.00045 0.00000 0.00016 0.00012 1.92999 A17 1.88743 -0.00017 0.00000 0.00608 0.00606 1.89350 A18 1.84901 0.00076 0.00000 0.00374 0.00374 1.85275 A19 1.89258 0.00021 0.00000 -0.00118 -0.00118 1.89140 A20 1.90005 0.00008 0.00000 -0.00152 -0.00151 1.89853 A21 1.97081 -0.00121 0.00000 -0.00656 -0.00656 1.96425 A22 1.86368 -0.00005 0.00000 0.00351 0.00349 1.86717 A23 1.91291 0.00040 0.00000 0.00191 0.00189 1.91480 A24 1.92054 0.00062 0.00000 0.00431 0.00430 1.92484 A25 1.93942 -0.00043 0.00000 -0.00293 -0.00293 1.93648 A26 1.92685 -0.00011 0.00000 -0.00015 -0.00015 1.92669 A27 1.93818 -0.00063 0.00000 -0.00410 -0.00410 1.93408 A28 1.89115 0.00034 0.00000 0.00251 0.00251 1.89365 A29 1.88451 0.00044 0.00000 0.00170 0.00169 1.88620 A30 1.88186 0.00045 0.00000 0.00335 0.00335 1.88520 A31 1.96916 -0.00374 0.00000 -0.01475 -0.01475 1.95442 A32 1.91531 -0.00260 0.00000 -0.01024 -0.01024 1.90507 A33 1.77511 -0.00073 0.00000 -0.00446 -0.00446 1.77065 D1 -3.05253 0.00048 0.00000 0.01002 0.01001 -3.04252 D2 -0.86519 0.00006 0.00000 0.00411 0.00410 -0.86109 D3 1.29471 -0.00014 0.00000 -0.00330 -0.00331 1.29140 D4 -0.94039 0.00022 0.00000 0.00559 0.00560 -0.93479 D5 1.24695 -0.00020 0.00000 -0.00032 -0.00032 1.24663 D6 -2.87634 -0.00040 0.00000 -0.00773 -0.00772 -2.88406 D7 1.13109 0.00038 0.00000 0.00820 0.00820 1.13929 D8 -2.96476 -0.00004 0.00000 0.00229 0.00229 -2.96247 D9 -0.80486 -0.00024 0.00000 -0.00512 -0.00512 -0.80998 D10 1.11993 -0.00019 0.00000 0.00013 0.00013 1.12007 D11 -1.03894 0.00030 0.00000 0.00847 0.00847 -1.03048 D12 -3.09541 0.00023 0.00000 0.00955 0.00955 -3.08586 D13 -2.95414 -0.00060 0.00000 -0.00556 -0.00556 -2.95970 D14 1.17017 -0.00010 0.00000 0.00278 0.00278 1.17295 D15 -0.88630 -0.00018 0.00000 0.00386 0.00386 -0.88243 D16 -1.05537 0.00000 0.00000 0.00720 0.00720 -1.04816 D17 3.06894 0.00049 0.00000 0.01555 0.01554 3.08448 D18 1.01248 0.00042 0.00000 0.01662 0.01662 1.02910 D19 -0.89048 0.00056 0.00000 -0.02555 -0.02553 -0.91601 D20 -2.94387 -0.00030 0.00000 -0.03355 -0.03355 -2.97742 D21 1.34600 -0.00123 0.00000 -0.04127 -0.04129 1.30472 D22 0.96596 -0.00012 0.00000 -0.00311 -0.00311 0.96285 D23 -1.05544 -0.00022 0.00000 -0.00581 -0.00580 -1.06124 D24 3.08935 -0.00026 0.00000 -0.00581 -0.00580 3.08355 D25 -1.18286 0.00038 0.00000 0.00531 0.00530 -1.17756 D26 3.07892 0.00028 0.00000 0.00261 0.00261 3.08153 D27 0.94052 0.00024 0.00000 0.00262 0.00262 0.94314 D28 3.05930 -0.00007 0.00000 -0.00408 -0.00409 3.05521 D29 1.03789 -0.00017 0.00000 -0.00678 -0.00678 1.03112 D30 -1.10050 -0.00021 0.00000 -0.00677 -0.00678 -1.10728 D31 -1.58193 -0.00110 0.00000 -0.02413 -0.02414 -1.60607 D32 0.50090 -0.00030 0.00000 -0.01835 -0.01835 0.48255 D33 2.57026 0.00054 0.00000 -0.01313 -0.01312 2.55714 D34 1.04139 -0.00007 0.00000 -0.00004 -0.00004 1.04134 D35 3.14020 -0.00001 0.00000 0.00108 0.00108 3.14128 D36 -1.05663 0.00008 0.00000 0.00252 0.00252 -1.05411 D37 -3.12993 -0.00033 0.00000 -0.00459 -0.00459 -3.13452 D38 -1.03112 -0.00027 0.00000 -0.00346 -0.00347 -1.03458 D39 1.05524 -0.00018 0.00000 -0.00202 -0.00203 1.05321 D40 -1.08552 0.00021 0.00000 0.00334 0.00335 -1.08217 D41 1.01330 0.00027 0.00000 0.00446 0.00447 1.01777 D42 3.09966 0.00036 0.00000 0.00590 0.00591 3.10556 D43 1.56458 -0.00064 0.00000 -0.06443 -0.06443 1.50015 Item Value Threshold Converged? Maximum Force 0.021127 0.000450 NO RMS Force 0.003897 0.000300 NO Maximum Displacement 0.118471 0.001800 NO RMS Displacement 0.034784 0.001200 NO Predicted change in Energy=-1.873164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189394 -1.998681 0.013577 2 1 0 1.177979 -1.996197 1.101502 3 1 0 0.497256 -2.757205 -0.347271 4 1 0 2.190042 -2.262393 -0.324558 5 6 0 0.800601 -0.648814 -0.541080 6 1 0 0.714103 -0.674179 -1.627712 7 6 0 -0.471293 -0.043152 0.044273 8 1 0 -0.324436 0.158109 1.107611 9 6 0 -1.684398 -0.936901 -0.168422 10 1 0 -1.462494 -1.921508 0.244535 11 1 0 -1.840284 -1.068825 -1.242160 12 6 0 -2.941634 -0.378746 0.482595 13 1 0 -3.185914 0.601624 0.079589 14 1 0 -3.786486 -1.044178 0.308848 15 1 0 -2.807872 -0.277771 1.560379 16 8 0 1.898553 0.309176 -0.361725 17 8 0 2.312867 0.351975 0.876856 18 1 0 0.724119 2.271123 -0.263849 19 8 0 -0.765265 1.187338 -0.612284 20 8 0 -0.164505 2.259800 0.112351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087988 0.000000 3 H 1.088404 1.772417 0.000000 4 H 1.088658 1.768836 1.763768 0.000000 5 C 1.510280 2.157761 2.138899 2.140343 0.000000 6 H 2.161952 3.067821 2.454699 2.529631 1.090364 7 C 2.565720 2.766265 2.908174 3.484792 1.525510 8 H 2.853127 2.626466 3.360195 3.772603 2.152908 9 C 3.069069 3.305756 2.846947 4.097877 2.529246 10 H 2.663045 2.777062 2.211164 3.712289 2.712662 11 H 3.408879 3.932262 3.019196 4.302339 2.764451 12 C 4.462013 4.468826 4.262828 5.525732 3.889108 13 H 5.090115 5.180400 5.002968 6.104657 4.223876 14 H 5.075199 5.116694 4.659979 6.132222 4.681886 15 H 4.618686 4.364695 4.550889 5.698321 4.192240 16 O 2.443351 2.824005 3.371429 2.588303 1.468133 17 O 2.744636 2.617699 3.802885 2.879827 2.301972 18 H 4.304030 4.503353 5.034134 4.765016 2.934065 19 O 3.789870 4.104651 4.150134 4.551623 2.414221 20 O 4.469615 4.571017 5.081291 5.117129 3.133439 6 7 8 9 10 6 H 0.000000 7 C 2.144503 0.000000 8 H 3.041916 1.092135 0.000000 9 C 2.819815 1.521726 2.162592 0.000000 10 H 3.130289 2.133261 2.522872 1.090516 0.000000 11 H 2.613290 2.140338 3.053618 1.092986 1.755009 12 C 4.231440 2.531270 2.743826 1.521841 2.150498 13 H 4.444399 2.790367 3.072717 2.164052 3.059997 14 H 4.913498 3.473119 3.750908 2.158256 2.484911 15 H 4.767113 2.795214 2.561727 2.164578 2.498671 16 O 1.993147 2.430050 2.668979 3.798370 4.079233 17 O 3.143550 2.932724 2.654467 4.328041 4.452180 18 H 3.245771 2.622941 2.728589 4.012665 4.755826 19 O 2.585511 1.425340 2.052238 2.356738 3.299272 20 O 3.522499 2.324294 2.330928 3.550747 4.380135 11 12 13 14 15 11 H 0.000000 12 C 2.159620 0.000000 13 H 2.519552 1.087756 0.000000 14 H 2.488762 1.089386 1.766893 0.000000 15 H 3.068586 1.090737 1.763233 1.763915 0.000000 16 O 4.080803 4.961202 5.111956 5.882254 5.117561 17 O 4.874173 5.319697 5.561884 6.282833 5.204397 18 H 4.323020 4.584401 4.265388 5.627145 4.722248 19 O 2.577340 2.896198 2.584820 3.867289 3.322538 20 O 3.965183 3.848565 3.446670 4.906489 3.939980 16 17 18 19 20 16 O 0.000000 17 O 1.306741 0.000000 18 H 2.288692 2.740156 0.000000 19 O 2.816004 3.519981 1.874636 0.000000 20 O 2.878522 3.218949 0.965042 1.426949 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 6 0 1.198623 -1.995259 0.017082 2 1 0 1.185474 -1.994127 1.104990 3 1 0 0.508003 -2.754196 -0.345798 4 1 0 2.200134 -2.257312 -0.319783 5 6 0 0.809035 -0.645194 -0.536535 6 1 0 0.724297 -0.669330 -1.623334 7 6 0 -0.464541 -0.041831 0.047535 8 1 0 -0.319625 0.158304 1.111352 9 6 0 -1.676194 -0.936822 -0.168188 10 1 0 -1.453723 -1.921660 0.243912 11 1 0 -1.830207 -1.067618 -1.242334 12 6 0 -2.935156 -0.381029 0.481511 13 1 0 -3.180013 0.599533 0.079321 14 1 0 -3.778903 -1.047294 0.305603 15 1 0 -2.803234 -0.281214 1.559630 16 8 0 1.905509 0.313936 -0.354256 17 8 0 2.317799 0.355727 0.885035 18 1 0 0.728484 2.274303 -0.255841 19 8 0 -0.758996 1.189100 -0.607978 20 8 0 -0.160723 2.261415 0.118929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1218846 1.2617286 0.8942411 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 510.0108260409 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 = 509.9984611354 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000179 0.001300 -0.001336 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861594086 A.U. after 17 cycles NFock= 17 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 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 6 0.000292333 -0.001093238 -0.000375350 2 1 -0.000098843 -0.000119494 0.000022160 3 1 0.000573710 -0.000048109 0.000075888 4 1 0.000022564 -0.000309398 0.000171424 5 6 0.002223437 0.002216332 -0.000619584 6 1 -0.000642562 -0.000278280 -0.000092846 7 6 -0.002680822 0.000228021 -0.003030136 8 1 0.000099148 -0.000072918 0.000048834 9 6 -0.000191355 -0.000960847 0.001059202 10 1 -0.000657442 0.000160965 -0.000162373 11 1 0.000069433 -0.000128621 -0.000113226 12 6 -0.000381505 -0.000522187 -0.000221363 13 1 -0.000158194 0.000053303 0.000079750 14 1 -0.000248240 0.000286121 0.000178951 15 1 -0.000060350 0.000047358 0.000023912 16 8 0.000110632 -0.001906931 0.004708804 17 8 -0.000038750 0.001025961 -0.003554994 18 1 -0.000142156 0.002110957 0.000986818 19 8 0.002242034 0.001813295 0.004932473 20 8 -0.000333069 -0.002502291 -0.004118347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932473 RMS 0.001490584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005923008 RMS 0.001030612 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= -1.77D-03 DEPred=-1.87D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2145D-01 Trust test= 9.47D-01 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00301 0.00325 0.00470 0.00590 Eigenvalues --- 0.00667 0.01193 0.03515 0.03644 0.04151 Eigenvalues --- 0.04571 0.04811 0.04990 0.05516 0.05576 Eigenvalues --- 0.05627 0.05824 0.07388 0.07995 0.08290 Eigenvalues --- 0.12157 0.15749 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16140 0.16425 0.17497 Eigenvalues --- 0.19509 0.19922 0.21931 0.24118 0.25079 Eigenvalues --- 0.28709 0.29022 0.29714 0.31201 0.33815 Eigenvalues --- 0.34027 0.34064 0.34095 0.34145 0.34190 Eigenvalues --- 0.34255 0.34325 0.34374 0.34411 0.35910 Eigenvalues --- 0.37360 0.40357 0.51613 0.57706 RFO step: Lambda=-6.10315746D-04 EMin= 2.46734271D-03 Quartic linear search produced a step of -0.04726. Iteration 1 RMS(Cart)= 0.03321349 RMS(Int)= 0.00246123 Iteration 2 RMS(Cart)= 0.00233938 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05600 0.00002 0.00049 -0.00229 -0.00179 2.05421 R2 2.05679 -0.00036 0.00051 -0.00341 -0.00290 2.05388 R3 2.05726 0.00004 0.00055 -0.00249 -0.00195 2.05532 R4 2.85402 0.00157 0.00108 -0.00020 0.00088 2.85489 R5 2.06049 0.00015 0.00044 -0.00171 -0.00126 2.05923 R6 2.88280 0.00211 0.00123 0.00115 0.00238 2.88517 R7 2.77437 -0.00038 0.00135 -0.00750 -0.00615 2.76822 R8 2.06384 0.00005 0.00039 -0.00175 -0.00136 2.06248 R9 2.87565 0.00180 0.00120 0.00018 0.00138 2.87703 R10 2.69350 0.00003 0.00113 -0.00533 -0.00420 2.68930 R11 2.06078 -0.00034 0.00052 -0.00342 -0.00290 2.05788 R12 2.06544 0.00012 0.00054 -0.00223 -0.00170 2.06375 R13 2.87586 0.00068 0.00103 -0.00271 -0.00168 2.87418 R14 2.05556 0.00005 0.00052 -0.00231 -0.00180 2.05376 R15 2.05864 -0.00001 0.00059 -0.00284 -0.00225 2.05639 R16 2.06119 0.00002 0.00056 -0.00261 -0.00205 2.05914 R17 2.46938 -0.00335 0.00164 -0.01306 -0.01142 2.45796 R18 1.82367 -0.00049 0.00105 -0.00592 -0.00487 1.81880 R19 2.69654 -0.00209 0.00206 -0.01505 -0.01298 2.68356 A1 1.90333 -0.00019 -0.00011 -0.00043 -0.00054 1.90279 A2 1.89735 -0.00020 -0.00024 0.00005 -0.00019 1.89716 A3 1.94174 -0.00002 0.00030 -0.00144 -0.00114 1.94060 A4 1.88885 -0.00044 -0.00022 -0.00179 -0.00202 1.88683 A5 1.91498 0.00042 0.00022 0.00142 0.00164 1.91661 A6 1.91671 0.00040 0.00003 0.00215 0.00218 1.91890 A7 1.94510 -0.00025 -0.00011 -0.00390 -0.00401 1.94109 A8 2.01370 0.00084 0.00066 0.00154 0.00219 2.01590 A9 1.92392 -0.00057 -0.00007 -0.00003 -0.00011 1.92380 A10 1.90233 -0.00056 -0.00012 -0.00525 -0.00538 1.89695 A11 1.76833 0.00028 -0.00044 0.00397 0.00354 1.77187 A12 1.89398 0.00019 -0.00007 0.00413 0.00406 1.89803 A13 1.91202 -0.00036 -0.00002 -0.00481 -0.00482 1.90720 A14 1.95826 0.00092 0.00059 0.00395 0.00452 1.96279 A15 1.91554 -0.00025 -0.00014 0.00237 0.00219 1.91773 A16 1.92999 -0.00040 -0.00001 -0.00399 -0.00398 1.92600 A17 1.89350 -0.00003 -0.00029 -0.00259 -0.00287 1.89063 A18 1.85275 0.00012 -0.00018 0.00524 0.00504 1.85779 A19 1.89140 0.00036 0.00006 0.00460 0.00465 1.89605 A20 1.89853 -0.00024 0.00007 -0.00194 -0.00187 1.89666 A21 1.96425 0.00037 0.00031 0.00062 0.00093 1.96518 A22 1.86717 -0.00001 -0.00017 -0.00084 -0.00101 1.86616 A23 1.91480 -0.00044 -0.00009 -0.00214 -0.00224 1.91256 A24 1.92484 -0.00004 -0.00020 -0.00028 -0.00048 1.92436 A25 1.93648 0.00013 0.00014 -0.00010 0.00004 1.93653 A26 1.92669 0.00056 0.00001 0.00365 0.00366 1.93035 A27 1.93408 -0.00003 0.00019 -0.00129 -0.00109 1.93298 A28 1.89365 -0.00033 -0.00012 -0.00107 -0.00119 1.89247 A29 1.88620 -0.00012 -0.00008 -0.00100 -0.00108 1.88512 A30 1.88520 -0.00024 -0.00016 -0.00030 -0.00046 1.88474 A31 1.95442 0.00389 0.00070 0.01145 0.01215 1.96656 A32 1.90507 0.00592 0.00048 0.02022 0.02071 1.92578 A33 1.77065 0.00395 0.00021 0.02246 0.02267 1.79333 D1 -3.04252 0.00014 -0.00047 0.02103 0.02056 -3.02196 D2 -0.86109 -0.00016 -0.00019 0.01175 0.01156 -0.84953 D3 1.29140 0.00026 0.00016 0.01841 0.01857 1.30996 D4 -0.93479 0.00017 -0.00026 0.02050 0.02024 -0.91456 D5 1.24663 -0.00013 0.00001 0.01122 0.01123 1.25787 D6 -2.88406 0.00029 0.00036 0.01788 0.01824 -2.86582 D7 1.13929 0.00013 -0.00039 0.02047 0.02009 1.15938 D8 -2.96247 -0.00017 -0.00011 0.01119 0.01108 -2.95139 D9 -0.80998 0.00026 0.00024 0.01785 0.01809 -0.79189 D10 1.12007 0.00015 -0.00001 0.00745 0.00744 1.12751 D11 -1.03048 0.00030 -0.00040 0.01330 0.01290 -1.01757 D12 -3.08586 -0.00026 -0.00045 0.00279 0.00233 -3.08352 D13 -2.95970 -0.00001 0.00026 -0.00104 -0.00077 -2.96047 D14 1.17295 0.00013 -0.00013 0.00481 0.00469 1.17763 D15 -0.88243 -0.00043 -0.00018 -0.00570 -0.00589 -0.88832 D16 -1.04816 0.00014 -0.00034 0.00306 0.00271 -1.04545 D17 3.08448 0.00029 -0.00073 0.00891 0.00817 3.09265 D18 1.02910 -0.00027 -0.00079 -0.00160 -0.00240 1.02670 D19 -0.91601 -0.00045 0.00121 -0.01993 -0.01872 -0.93473 D20 -2.97742 -0.00006 0.00159 -0.01752 -0.01593 -2.99335 D21 1.30472 0.00036 0.00195 -0.01502 -0.01307 1.29164 D22 0.96285 -0.00003 0.00015 0.01179 0.01192 0.97478 D23 -1.06124 -0.00008 0.00027 0.01134 0.01161 -1.04963 D24 3.08355 -0.00010 0.00027 0.01266 0.01293 3.09648 D25 -1.17756 0.00009 -0.00025 0.01810 0.01784 -1.15971 D26 3.08153 0.00004 -0.00012 0.01765 0.01753 3.09906 D27 0.94314 0.00001 -0.00012 0.01897 0.01885 0.96199 D28 3.05521 0.00027 0.00019 0.02026 0.02046 3.07567 D29 1.03112 0.00022 0.00032 0.01981 0.02014 1.05126 D30 -1.10728 0.00020 0.00032 0.02113 0.02146 -1.08582 D31 -1.60607 0.00061 0.00114 0.00481 0.00596 -1.60011 D32 0.48255 0.00000 0.00087 -0.00121 -0.00034 0.48221 D33 2.55714 -0.00043 0.00062 -0.00439 -0.00377 2.55337 D34 1.04134 -0.00021 0.00000 -0.00393 -0.00393 1.03742 D35 3.14128 -0.00016 -0.00005 -0.00292 -0.00297 3.13831 D36 -1.05411 -0.00011 -0.00012 -0.00176 -0.00187 -1.05598 D37 -3.13452 0.00018 0.00022 0.00082 0.00104 -3.13348 D38 -1.03458 0.00023 0.00016 0.00184 0.00200 -1.03259 D39 1.05321 0.00028 0.00010 0.00300 0.00309 1.05631 D40 -1.08217 -0.00012 -0.00016 -0.00166 -0.00182 -1.08399 D41 1.01777 -0.00008 -0.00021 -0.00065 -0.00086 1.01690 D42 3.10556 -0.00003 -0.00028 0.00051 0.00023 3.10580 D43 1.50015 0.00127 0.00305 0.15611 0.15916 1.65931 Item Value Threshold Converged? Maximum Force 0.005923 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.223738 0.001800 NO RMS Displacement 0.033498 0.001200 NO Predicted change in Energy=-3.230695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190834 -2.014600 0.004341 2 1 0 1.162798 -2.029823 1.090911 3 1 0 0.507293 -2.768045 -0.378247 4 1 0 2.195653 -2.272762 -0.322191 5 6 0 0.807667 -0.655541 -0.532769 6 1 0 0.718426 -0.671500 -1.618687 7 6 0 -0.466172 -0.052101 0.053926 8 1 0 -0.317113 0.139541 1.117997 9 6 0 -1.682808 -0.942375 -0.158396 10 1 0 -1.472583 -1.924902 0.261515 11 1 0 -1.831949 -1.080521 -1.231395 12 6 0 -2.941239 -0.374101 0.479341 13 1 0 -3.176634 0.604627 0.069676 14 1 0 -3.789660 -1.032970 0.305434 15 1 0 -2.813702 -0.266789 1.556170 16 8 0 1.908254 0.292494 -0.343556 17 8 0 2.318754 0.344638 0.889563 18 1 0 0.670618 2.389520 -0.338690 19 8 0 -0.755422 1.185005 -0.587297 20 8 0 -0.162681 2.260799 0.125406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087039 0.000000 3 H 1.086868 1.770052 0.000000 4 H 1.087627 1.767107 1.760400 0.000000 5 C 1.510743 2.156643 2.139339 2.141554 0.000000 6 H 2.159006 3.063402 2.445152 2.535181 1.089696 7 C 2.568955 2.764103 2.917321 3.486849 1.526767 8 H 2.855601 2.626216 3.372306 3.769263 2.149957 9 C 3.071477 3.292535 2.859711 4.103563 2.534737 10 H 2.677307 2.764803 2.245015 3.730640 2.727948 11 H 3.396581 3.906762 3.007931 4.297636 2.763378 12 C 4.471118 4.467500 4.284717 5.534893 3.893311 13 H 5.093073 5.178216 5.014666 6.106914 4.222039 14 H 5.085230 5.112487 4.684197 6.144507 4.688331 15 H 4.636736 4.374621 4.585549 5.713651 4.198702 16 O 2.440985 2.829587 3.366125 2.581394 1.464878 17 O 2.760765 2.648554 3.818052 2.886916 2.303643 18 H 4.447984 4.670824 5.160302 4.905393 3.054316 19 O 3.791493 4.102569 4.155088 4.553601 2.415332 20 O 4.486167 4.593314 5.098216 5.129841 3.143217 6 7 8 9 10 6 H 0.000000 7 C 2.141160 0.000000 8 H 3.036375 1.091417 0.000000 9 C 2.823429 1.522456 2.159826 0.000000 10 H 3.147491 2.136198 2.516068 1.088981 0.000000 11 H 2.611840 2.138936 3.050069 1.092087 1.752399 12 C 4.228868 2.531920 2.749136 1.520951 2.146948 13 H 4.432896 2.788932 3.080932 2.162579 3.055996 14 H 4.914849 3.474324 3.754148 2.159205 2.483207 15 H 4.766491 2.795303 2.567110 2.162191 2.494809 16 O 1.992721 2.432003 2.666794 3.801962 4.088156 17 O 3.144027 2.934536 2.653684 4.332103 4.463125 18 H 3.318211 2.721755 2.856563 4.083215 4.854667 19 O 2.585074 1.423118 2.047715 2.360032 3.302473 20 O 3.523719 2.333822 2.347088 3.556917 4.387991 11 12 13 14 15 11 H 0.000000 12 C 2.157817 0.000000 13 H 2.518072 1.086805 0.000000 14 H 2.489324 1.088196 1.764400 0.000000 15 H 3.065373 1.089652 1.760894 1.761780 0.000000 16 O 4.081979 4.963779 5.111191 5.885938 5.120412 17 O 4.874205 5.324697 5.562292 6.289016 5.211555 18 H 4.370463 4.620853 4.260745 5.658835 4.773568 19 O 2.589669 2.889001 2.575019 3.863028 3.307366 20 O 3.973888 3.845563 3.439466 4.902683 3.932391 16 17 18 19 20 16 O 0.000000 17 O 1.300696 0.000000 18 H 2.435012 2.899397 0.000000 19 O 2.819779 3.512533 1.883149 0.000000 20 O 2.895328 3.226938 0.962466 1.420078 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 6 0 1.209218 -1.998801 0.009052 2 1 0 1.180210 -2.010369 1.095642 3 1 0 0.531832 -2.758800 -0.371512 4 1 0 2.216306 -2.250444 -0.315576 5 6 0 0.816228 -0.644628 -0.533277 6 1 0 0.728201 -0.665134 -1.619218 7 6 0 -0.462767 -0.048847 0.050019 8 1 0 -0.316241 0.147715 1.113544 9 6 0 -1.672359 -0.949136 -0.160312 10 1 0 -1.455062 -1.928528 0.263306 11 1 0 -1.819365 -1.092236 -1.232956 12 6 0 -2.935730 -0.388221 0.474165 13 1 0 -3.178176 0.587217 0.060781 14 1 0 -3.778922 -1.054164 0.301782 15 1 0 -2.810095 -0.276104 1.550728 16 8 0 1.909358 0.312451 -0.346374 17 8 0 2.318210 0.372117 0.886951 18 1 0 0.655748 2.399969 -0.350197 19 8 0 -0.760807 1.183723 -0.595896 20 8 0 -0.177009 2.266543 0.113542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1117783 1.2609718 0.8906627 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 509.5972714482 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 = 509.5849151670 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-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000699 0.000289 -0.002329 Ang= 0.28 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) = -497.861713197 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 6 -0.000110075 -0.000297705 0.000094889 2 1 0.000068115 -0.000172145 0.000837134 3 1 -0.000399911 -0.000684589 -0.000183086 4 1 0.000672517 -0.000152519 -0.000117019 5 6 0.000945068 0.001391255 -0.000102607 6 1 -0.000065956 0.000038440 -0.000687182 7 6 0.000762176 0.000781647 0.000590749 8 1 0.000267678 0.000031369 0.000846380 9 6 -0.000152004 0.000503665 -0.000279536 10 1 0.000405847 -0.000510234 0.000254782 11 1 -0.000218498 -0.000296142 -0.000787839 12 6 -0.000117496 0.000038195 -0.000065074 13 1 -0.000282957 0.000634921 -0.000167510 14 1 -0.000616118 -0.000434151 -0.000072684 15 1 -0.000017898 0.000136374 0.000789112 16 8 -0.000218484 -0.000258235 -0.001252382 17 8 0.000161213 0.000027359 0.000935145 18 1 0.001432308 -0.001072335 -0.000814409 19 8 -0.000605577 0.000608190 -0.001328636 20 8 -0.001909951 -0.000313360 0.001509773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909951 RMS 0.000657854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003346652 RMS 0.000590955 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-04 DEPred=-3.23D-04 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.83D-01 DXMaxT set to 4.21D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00300 0.00325 0.00463 0.00584 Eigenvalues --- 0.01017 0.01209 0.03518 0.03613 0.04132 Eigenvalues --- 0.04561 0.04808 0.04923 0.05514 0.05559 Eigenvalues --- 0.05628 0.05808 0.07402 0.07976 0.08304 Eigenvalues --- 0.12202 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16467 0.16524 0.17498 Eigenvalues --- 0.19524 0.19974 0.21920 0.23994 0.26425 Eigenvalues --- 0.28669 0.28975 0.29549 0.30667 0.33825 Eigenvalues --- 0.34028 0.34063 0.34106 0.34169 0.34233 Eigenvalues --- 0.34280 0.34364 0.34409 0.34810 0.36363 Eigenvalues --- 0.36719 0.40246 0.52247 0.56679 RFO step: Lambda=-9.65753915D-05 EMin= 2.47407186D-03 Quartic linear search produced a step of -0.38329. Iteration 1 RMS(Cart)= 0.02403682 RMS(Int)= 0.00120164 Iteration 2 RMS(Cart)= 0.00115160 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05421 0.00084 0.00069 0.00090 0.00158 2.05579 R2 2.05388 0.00079 0.00111 0.00024 0.00135 2.05524 R3 2.05532 0.00069 0.00075 0.00062 0.00136 2.05668 R4 2.85489 0.00146 -0.00034 0.00423 0.00389 2.85878 R5 2.05923 0.00069 0.00048 0.00089 0.00138 2.06060 R6 2.88517 0.00110 -0.00091 0.00457 0.00366 2.88883 R7 2.76822 -0.00023 0.00236 -0.00256 -0.00020 2.76802 R8 2.06248 0.00087 0.00052 0.00111 0.00163 2.06411 R9 2.87703 0.00080 -0.00053 0.00337 0.00284 2.87987 R10 2.68930 -0.00017 0.00161 -0.00155 0.00006 2.68936 R11 2.05788 0.00064 0.00111 -0.00001 0.00110 2.05898 R12 2.06375 0.00084 0.00065 0.00102 0.00167 2.06541 R13 2.87418 0.00120 0.00064 0.00240 0.00305 2.87723 R14 2.05376 0.00070 0.00069 0.00067 0.00136 2.05512 R15 2.05639 0.00075 0.00086 0.00060 0.00146 2.05786 R16 2.05914 0.00079 0.00079 0.00075 0.00154 2.06068 R17 2.45796 0.00094 0.00438 -0.00381 0.00057 2.45853 R18 1.81880 0.00149 0.00187 -0.00002 0.00184 1.82064 R19 2.68356 -0.00090 0.00498 -0.00659 -0.00161 2.68194 A1 1.90279 -0.00019 0.00021 -0.00078 -0.00057 1.90222 A2 1.89716 -0.00014 0.00007 -0.00118 -0.00110 1.89605 A3 1.94060 0.00020 0.00044 0.00035 0.00078 1.94138 A4 1.88683 -0.00009 0.00077 -0.00151 -0.00073 1.88609 A5 1.91661 0.00025 -0.00063 0.00218 0.00155 1.91817 A6 1.91890 -0.00005 -0.00084 0.00083 0.00000 1.91889 A7 1.94109 0.00012 0.00154 -0.00192 -0.00038 1.94071 A8 2.01590 -0.00023 -0.00084 0.00119 0.00035 2.01625 A9 1.92380 -0.00005 0.00004 -0.00020 -0.00015 1.92365 A10 1.89695 0.00002 0.00206 -0.00293 -0.00086 1.89609 A11 1.77187 -0.00011 -0.00136 0.00082 -0.00054 1.77134 A12 1.89803 0.00026 -0.00155 0.00305 0.00150 1.89953 A13 1.90720 -0.00016 0.00185 -0.00297 -0.00112 1.90608 A14 1.96279 0.00035 -0.00173 0.00384 0.00211 1.96490 A15 1.91773 -0.00009 -0.00084 0.00051 -0.00032 1.91741 A16 1.92600 -0.00002 0.00153 -0.00180 -0.00028 1.92573 A17 1.89063 0.00015 0.00110 -0.00115 -0.00006 1.89057 A18 1.85779 -0.00024 -0.00193 0.00155 -0.00037 1.85742 A19 1.89605 -0.00039 -0.00178 0.00008 -0.00170 1.89435 A20 1.89666 0.00010 0.00072 0.00053 0.00124 1.89790 A21 1.96518 0.00034 -0.00036 0.00185 0.00149 1.96667 A22 1.86616 0.00002 0.00039 -0.00122 -0.00084 1.86533 A23 1.91256 0.00008 0.00086 -0.00125 -0.00039 1.91217 A24 1.92436 -0.00017 0.00018 -0.00013 0.00005 1.92441 A25 1.93653 0.00020 -0.00002 0.00094 0.00092 1.93745 A26 1.93035 0.00001 -0.00140 0.00193 0.00053 1.93088 A27 1.93298 0.00013 0.00042 0.00004 0.00046 1.93345 A28 1.89247 -0.00011 0.00045 -0.00110 -0.00065 1.89182 A29 1.88512 -0.00015 0.00041 -0.00111 -0.00070 1.88442 A30 1.88474 -0.00009 0.00018 -0.00084 -0.00066 1.88408 A31 1.96656 -0.00027 -0.00466 0.00639 0.00174 1.96830 A32 1.92578 -0.00335 -0.00794 0.00347 -0.00446 1.92131 A33 1.79333 -0.00177 -0.00869 0.00564 -0.00305 1.79028 D1 -3.02196 -0.00005 -0.00788 0.01052 0.00264 -3.01931 D2 -0.84953 -0.00010 -0.00443 0.00585 0.00142 -0.84811 D3 1.30996 0.00004 -0.00712 0.01070 0.00359 1.31355 D4 -0.91456 0.00001 -0.00776 0.01123 0.00347 -0.91109 D5 1.25787 -0.00003 -0.00430 0.00656 0.00225 1.26012 D6 -2.86582 0.00010 -0.00699 0.01141 0.00441 -2.86141 D7 1.15938 0.00003 -0.00770 0.01122 0.00352 1.16290 D8 -2.95139 -0.00002 -0.00425 0.00655 0.00230 -2.94909 D9 -0.79189 0.00012 -0.00693 0.01140 0.00446 -0.78742 D10 1.12751 -0.00003 -0.00285 -0.00679 -0.00964 1.11787 D11 -1.01757 -0.00013 -0.00495 -0.00497 -0.00992 -1.02749 D12 -3.08352 0.00000 -0.00089 -0.00969 -0.01058 -3.09410 D13 -2.96047 -0.00002 0.00030 -0.01090 -0.01060 -2.97107 D14 1.17763 -0.00012 -0.00180 -0.00908 -0.01088 1.16675 D15 -0.88832 0.00001 0.00226 -0.01380 -0.01154 -0.89986 D16 -1.04545 -0.00001 -0.00104 -0.00988 -0.01092 -1.05637 D17 3.09265 -0.00011 -0.00313 -0.00807 -0.01120 3.08145 D18 1.02670 0.00002 0.00092 -0.01278 -0.01186 1.01484 D19 -0.93473 0.00000 0.00718 -0.01452 -0.00734 -0.94208 D20 -2.99335 -0.00006 0.00611 -0.01266 -0.00656 -2.99991 D21 1.29164 -0.00014 0.00501 -0.01092 -0.00591 1.28574 D22 0.97478 -0.00003 -0.00457 0.00476 0.00019 0.97497 D23 -1.04963 0.00009 -0.00445 0.00587 0.00143 -1.04821 D24 3.09648 0.00001 -0.00496 0.00444 -0.00051 3.09596 D25 -1.15971 -0.00006 -0.00684 0.00720 0.00036 -1.15935 D26 3.09906 0.00007 -0.00672 0.00832 0.00160 3.10066 D27 0.96199 -0.00001 -0.00722 0.00688 -0.00034 0.96164 D28 3.07567 -0.00010 -0.00784 0.00863 0.00079 3.07646 D29 1.05126 0.00003 -0.00772 0.00975 0.00203 1.05329 D30 -1.08582 -0.00005 -0.00823 0.00832 0.00008 -1.08573 D31 -1.60011 -0.00003 -0.00228 -0.00326 -0.00554 -1.60565 D32 0.48221 -0.00018 0.00013 -0.00726 -0.00713 0.47509 D33 2.55337 -0.00026 0.00145 -0.00913 -0.00768 2.54568 D34 1.03742 0.00017 0.00151 0.00125 0.00276 1.04018 D35 3.13831 0.00017 0.00114 0.00177 0.00291 3.14122 D36 -1.05598 0.00014 0.00072 0.00201 0.00272 -1.05326 D37 -3.13348 -0.00005 -0.00040 0.00172 0.00132 -3.13216 D38 -1.03259 -0.00004 -0.00077 0.00223 0.00147 -1.03112 D39 1.05631 -0.00007 -0.00119 0.00247 0.00129 1.05759 D40 -1.08399 -0.00008 0.00070 -0.00060 0.00010 -1.08389 D41 1.01690 -0.00007 0.00033 -0.00009 0.00024 1.01715 D42 3.10580 -0.00010 -0.00009 0.00015 0.00006 3.10586 D43 1.65931 -0.00148 -0.06100 -0.05280 -0.11381 1.54550 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.136235 0.001800 NO RMS Displacement 0.024258 0.001200 NO Predicted change in Energy=-1.142488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198422 -2.008780 0.008710 2 1 0 1.174239 -2.015315 1.096298 3 1 0 0.518382 -2.770847 -0.364971 4 1 0 2.204475 -2.264521 -0.318331 5 6 0 0.806059 -0.654659 -0.539904 6 1 0 0.710801 -0.681790 -1.625821 7 6 0 -0.469410 -0.050408 0.047462 8 1 0 -0.318567 0.142515 1.111937 9 6 0 -1.688750 -0.940254 -0.161925 10 1 0 -1.477507 -1.922305 0.260103 11 1 0 -1.839976 -1.081942 -1.235069 12 6 0 -2.947857 -0.370850 0.477317 13 1 0 -3.186188 0.607034 0.065430 14 1 0 -3.796782 -1.031413 0.307500 15 1 0 -2.818612 -0.259819 1.554388 16 8 0 1.904267 0.299085 -0.367078 17 8 0 2.318324 0.372711 0.864073 18 1 0 0.707882 2.317427 -0.267297 19 8 0 -0.758743 1.186220 -0.594718 20 8 0 -0.170122 2.258507 0.124950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087876 0.000000 3 H 1.087584 1.770956 0.000000 4 H 1.088348 1.767673 1.761094 0.000000 5 C 1.512803 2.159653 2.142805 2.143902 0.000000 6 H 2.161104 3.066431 2.447637 2.538824 1.090424 7 C 2.572623 2.768122 2.923461 3.490811 1.528705 8 H 2.854196 2.623917 3.371857 3.768982 2.151476 9 C 3.083282 3.306900 2.874670 4.115258 2.539391 10 H 2.689103 2.782019 2.257058 3.742818 2.731595 11 H 3.411434 3.923257 3.028419 4.312364 2.768994 12 C 4.482638 4.480968 4.299331 5.546672 3.899637 13 H 5.105929 5.191601 5.031815 6.119833 4.230406 14 H 5.098685 5.128481 4.700903 6.158515 4.695337 15 H 4.645917 4.385711 4.596164 5.723400 4.204783 16 O 2.442473 2.833877 3.368258 2.581584 1.464772 17 O 2.767187 2.658106 3.825219 2.892409 2.305122 18 H 4.362669 4.566129 5.092739 4.820440 2.986177 19 O 3.795082 4.104361 4.164398 4.556826 2.416702 20 O 4.482874 4.584362 5.099849 5.127669 3.143485 6 7 8 9 10 6 H 0.000000 7 C 2.142759 0.000000 8 H 3.038815 1.092282 0.000000 9 C 2.822702 1.523962 2.161600 0.000000 10 H 3.143927 2.136696 2.516395 1.089566 0.000000 11 H 2.611374 2.141821 3.053263 1.092970 1.753035 12 C 4.231507 2.535775 2.753080 1.522564 2.148517 13 H 4.439361 2.795252 3.087751 2.165205 3.058602 14 H 4.917141 3.478706 3.758086 2.161589 2.484949 15 H 4.769543 2.798826 2.570575 2.164557 2.497518 16 O 1.992715 2.434816 2.674507 3.806287 4.094425 17 O 3.145739 2.935532 2.658500 4.339723 4.476629 18 H 3.292552 2.663031 2.772387 4.045669 4.798896 19 O 2.590791 1.423151 2.048352 2.360957 3.303069 20 O 3.533634 2.329520 2.339573 3.552548 4.382545 11 12 13 14 15 11 H 0.000000 12 C 2.159934 0.000000 13 H 2.521155 1.087524 0.000000 14 H 2.492220 1.088970 1.765200 0.000000 15 H 3.068335 1.090465 1.761687 1.762642 0.000000 16 O 4.084115 4.970404 5.118069 5.892982 5.129326 17 O 4.879946 5.332460 5.567081 6.298878 5.221565 18 H 4.357049 4.598446 4.266138 5.642439 4.732535 19 O 2.593004 2.892394 2.581422 3.868020 3.309493 20 O 3.974501 3.841027 3.439122 4.899955 3.924252 16 17 18 19 20 16 O 0.000000 17 O 1.300998 0.000000 18 H 2.348404 2.766848 0.000000 19 O 2.816106 3.501173 1.880910 0.000000 20 O 2.895603 3.208566 0.963442 1.419224 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 6 0 1.210944 -2.001786 0.027221 2 1 0 1.182115 -2.002727 1.114715 3 1 0 0.535318 -2.768303 -0.345365 4 1 0 2.219325 -2.255513 -0.294173 5 6 0 0.815970 -0.652009 -0.530156 6 1 0 0.725476 -0.685166 -1.616313 7 6 0 -0.464220 -0.049414 0.048578 8 1 0 -0.318658 0.149624 1.112662 9 6 0 -1.679373 -0.944842 -0.161352 10 1 0 -1.466339 -1.923886 0.266716 11 1 0 -1.825469 -1.092693 -1.234375 12 6 0 -2.943296 -0.376760 0.469508 13 1 0 -3.183446 0.598070 0.051487 14 1 0 -3.789053 -1.041335 0.299528 15 1 0 -2.819085 -0.259626 1.546525 16 8 0 1.909916 0.306676 -0.357637 17 8 0 2.318410 0.388264 0.874869 18 1 0 0.705709 2.321078 -0.273551 19 8 0 -0.755332 1.182764 -0.601306 20 8 0 -0.173749 2.260964 0.115242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1191870 1.2583507 0.8899073 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 509.5828158394 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 = 509.5704494912 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002052 0.000281 0.000897 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.861806515 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 6 -0.000142952 0.000150586 0.000167158 2 1 0.000009274 -0.000025445 0.000307556 3 1 -0.000250299 -0.000181328 -0.000069697 4 1 0.000234704 0.000022624 -0.000067055 5 6 0.000045681 0.000086742 -0.000367717 6 1 0.000091604 0.000060333 -0.000175127 7 6 -0.000345129 0.000114936 0.000581761 8 1 0.000033069 -0.000010921 0.000305251 9 6 0.000201861 0.000001674 -0.000208100 10 1 0.000233622 -0.000347776 0.000119980 11 1 -0.000072276 -0.000052133 -0.000205497 12 6 0.000207354 0.000139099 -0.000003387 13 1 -0.000058027 0.000202066 -0.000068284 14 1 -0.000103933 -0.000214674 -0.000082795 15 1 0.000009491 0.000051292 0.000252474 16 8 -0.000539770 0.000175768 -0.001378316 17 8 0.000245962 -0.000347595 0.001270579 18 1 0.000792021 0.000174039 -0.000568926 19 8 0.000104901 -0.000092321 -0.000467646 20 8 -0.000697159 0.000093033 0.000657790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378316 RMS 0.000360779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260536 RMS 0.000254109 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= -9.33D-05 DEPred=-1.14D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0879D-01 3.6179D-01 Trust test= 8.17D-01 RLast= 1.21D-01 DXMaxT set to 4.21D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00259 0.00307 0.00324 0.00469 0.00608 Eigenvalues --- 0.01112 0.01417 0.03493 0.03687 0.04107 Eigenvalues --- 0.04564 0.04803 0.05081 0.05509 0.05555 Eigenvalues --- 0.05618 0.05800 0.07407 0.07975 0.08324 Eigenvalues --- 0.12200 0.15877 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16040 0.16492 0.16554 0.17457 Eigenvalues --- 0.19756 0.20134 0.22003 0.26094 0.26213 Eigenvalues --- 0.28724 0.29077 0.29821 0.30533 0.33744 Eigenvalues --- 0.33965 0.34048 0.34111 0.34131 0.34172 Eigenvalues --- 0.34253 0.34360 0.34387 0.34411 0.35713 Eigenvalues --- 0.36687 0.40215 0.52224 0.58491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.23552957D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80133 0.19867 Iteration 1 RMS(Cart)= 0.01475942 RMS(Int)= 0.00008277 Iteration 2 RMS(Cart)= 0.00009937 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05579 0.00031 -0.00031 0.00122 0.00091 2.05670 R2 2.05524 0.00031 -0.00027 0.00116 0.00089 2.05612 R3 2.05668 0.00023 -0.00027 0.00099 0.00072 2.05740 R4 2.85878 0.00011 -0.00077 0.00172 0.00094 2.85973 R5 2.06060 0.00017 -0.00027 0.00087 0.00059 2.06120 R6 2.88883 -0.00011 -0.00073 0.00108 0.00036 2.88919 R7 2.76802 -0.00034 0.00004 -0.00069 -0.00065 2.76737 R8 2.06411 0.00030 -0.00032 0.00123 0.00091 2.06502 R9 2.87987 -0.00018 -0.00057 0.00063 0.00007 2.87994 R10 2.68936 0.00028 -0.00001 0.00051 0.00049 2.68986 R11 2.05898 0.00041 -0.00022 0.00125 0.00103 2.06001 R12 2.06541 0.00022 -0.00033 0.00109 0.00076 2.06617 R13 2.87723 0.00006 -0.00061 0.00133 0.00073 2.87796 R14 2.05512 0.00022 -0.00027 0.00097 0.00070 2.05582 R15 2.05786 0.00022 -0.00029 0.00103 0.00073 2.05859 R16 2.06068 0.00026 -0.00031 0.00112 0.00081 2.06149 R17 2.45853 0.00126 -0.00011 0.00173 0.00162 2.46015 R18 1.82064 0.00096 -0.00037 0.00199 0.00162 1.82226 R19 2.68194 0.00029 0.00032 -0.00001 0.00031 2.68226 A1 1.90222 -0.00001 0.00011 -0.00029 -0.00018 1.90204 A2 1.89605 0.00001 0.00022 -0.00048 -0.00026 1.89580 A3 1.94138 0.00005 -0.00016 0.00047 0.00032 1.94170 A4 1.88609 0.00008 0.00015 0.00022 0.00037 1.88646 A5 1.91817 -0.00004 -0.00031 0.00047 0.00016 1.91833 A6 1.91889 -0.00009 0.00000 -0.00041 -0.00041 1.91848 A7 1.94071 0.00015 0.00008 0.00117 0.00124 1.94195 A8 2.01625 -0.00035 -0.00007 -0.00168 -0.00176 2.01450 A9 1.92365 0.00002 0.00003 -0.00086 -0.00083 1.92282 A10 1.89609 0.00013 0.00017 0.00094 0.00111 1.89720 A11 1.77134 0.00000 0.00011 0.00077 0.00088 1.77222 A12 1.89953 0.00009 -0.00030 -0.00002 -0.00032 1.89921 A13 1.90608 0.00019 0.00022 0.00014 0.00036 1.90644 A14 1.96490 -0.00055 -0.00042 -0.00181 -0.00223 1.96267 A15 1.91741 -0.00002 0.00006 -0.00070 -0.00063 1.91678 A16 1.92573 0.00009 0.00006 0.00018 0.00023 1.92596 A17 1.89057 0.00001 0.00001 0.00191 0.00192 1.89249 A18 1.85742 0.00029 0.00007 0.00042 0.00049 1.85791 A19 1.89435 -0.00008 0.00034 -0.00166 -0.00132 1.89303 A20 1.89790 0.00012 -0.00025 0.00114 0.00090 1.89880 A21 1.96667 -0.00017 -0.00030 0.00003 -0.00027 1.96640 A22 1.86533 -0.00003 0.00017 -0.00030 -0.00014 1.86519 A23 1.91217 0.00015 0.00008 0.00043 0.00051 1.91268 A24 1.92441 0.00002 -0.00001 0.00031 0.00030 1.92471 A25 1.93745 0.00005 -0.00018 0.00060 0.00042 1.93786 A26 1.93088 -0.00018 -0.00011 -0.00068 -0.00079 1.93009 A27 1.93345 0.00006 -0.00009 0.00049 0.00040 1.93385 A28 1.89182 0.00006 0.00013 -0.00006 0.00007 1.89189 A29 1.88442 -0.00003 0.00014 -0.00024 -0.00010 1.88431 A30 1.88408 0.00005 0.00013 -0.00013 0.00000 1.88408 A31 1.96830 -0.00101 -0.00035 -0.00225 -0.00259 1.96571 A32 1.92131 0.00030 0.00089 -0.00150 -0.00061 1.92070 A33 1.79028 -0.00007 0.00061 -0.00202 -0.00142 1.78886 D1 -3.01931 0.00001 -0.00052 0.00021 -0.00032 -3.01963 D2 -0.84811 0.00004 -0.00028 0.00113 0.00085 -0.84726 D3 1.31355 -0.00008 -0.00071 -0.00088 -0.00160 1.31196 D4 -0.91109 0.00000 -0.00069 0.00046 -0.00023 -0.91131 D5 1.26012 0.00004 -0.00045 0.00139 0.00094 1.26106 D6 -2.86141 -0.00009 -0.00088 -0.00063 -0.00151 -2.86291 D7 1.16290 0.00003 -0.00070 0.00077 0.00007 1.16297 D8 -2.94909 0.00006 -0.00046 0.00169 0.00124 -2.94785 D9 -0.78742 -0.00007 -0.00089 -0.00032 -0.00121 -0.78863 D10 1.11787 -0.00007 0.00192 0.01410 0.01602 1.13389 D11 -1.02749 0.00005 0.00197 0.01501 0.01698 -1.01051 D12 -3.09410 0.00004 0.00210 0.01610 0.01820 -3.07591 D13 -2.97107 -0.00002 0.00211 0.01517 0.01728 -2.95379 D14 1.16675 0.00010 0.00216 0.01608 0.01824 1.18500 D15 -0.89986 0.00009 0.00229 0.01717 0.01946 -0.88040 D16 -1.05637 0.00009 0.00217 0.01652 0.01869 -1.03769 D17 3.08145 0.00021 0.00223 0.01742 0.01965 3.10110 D18 1.01484 0.00020 0.00236 0.01851 0.02086 1.03570 D19 -0.94208 0.00032 0.00146 0.01381 0.01527 -0.92680 D20 -2.99991 0.00015 0.00130 0.01243 0.01374 -2.98617 D21 1.28574 -0.00004 0.00117 0.01103 0.01220 1.29794 D22 0.97497 -0.00001 -0.00004 -0.00336 -0.00340 0.97157 D23 -1.04821 0.00001 -0.00028 -0.00272 -0.00300 -1.05121 D24 3.09596 0.00002 0.00010 -0.00395 -0.00385 3.09211 D25 -1.15935 0.00007 -0.00007 -0.00240 -0.00247 -1.16182 D26 3.10066 0.00009 -0.00032 -0.00176 -0.00207 3.09859 D27 0.96164 0.00009 0.00007 -0.00299 -0.00292 0.95872 D28 3.07646 -0.00016 -0.00016 -0.00500 -0.00515 3.07131 D29 1.05329 -0.00014 -0.00040 -0.00436 -0.00476 1.04853 D30 -1.08573 -0.00014 -0.00002 -0.00559 -0.00560 -1.09134 D31 -1.60565 -0.00016 0.00110 0.00005 0.00115 -1.60450 D32 0.47509 0.00006 0.00142 0.00095 0.00237 0.47746 D33 2.54568 0.00033 0.00153 0.00237 0.00390 2.54959 D34 1.04018 0.00007 -0.00055 0.00290 0.00235 1.04253 D35 3.14122 0.00006 -0.00058 0.00277 0.00220 -3.13977 D36 -1.05326 0.00004 -0.00054 0.00248 0.00194 -1.05131 D37 -3.13216 -0.00004 -0.00026 0.00111 0.00085 -3.13131 D38 -1.03112 -0.00005 -0.00029 0.00099 0.00069 -1.03042 D39 1.05759 -0.00007 -0.00026 0.00070 0.00044 1.05803 D40 -1.08389 0.00002 -0.00002 0.00119 0.00117 -1.08273 D41 1.01715 0.00001 -0.00005 0.00106 0.00101 1.01816 D42 3.10586 -0.00001 -0.00001 0.00077 0.00076 3.10662 D43 1.54550 0.00040 0.02261 -0.00654 0.01607 1.56157 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.056918 0.001800 NO RMS Displacement 0.014753 0.001200 NO Predicted change in Energy=-2.109978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189902 -2.009430 0.003239 2 1 0 1.157170 -2.025098 1.090991 3 1 0 0.508888 -2.765419 -0.382196 4 1 0 2.197752 -2.267098 -0.317979 5 6 0 0.808533 -0.648440 -0.537450 6 1 0 0.721694 -0.664795 -1.624602 7 6 0 -0.468355 -0.044161 0.047289 8 1 0 -0.318237 0.154008 1.111396 9 6 0 -1.683678 -0.940358 -0.158590 10 1 0 -1.465705 -1.920511 0.265821 11 1 0 -1.836241 -1.085986 -1.231428 12 6 0 -2.944645 -0.375548 0.481975 13 1 0 -3.190031 0.599771 0.067187 14 1 0 -3.790078 -1.042236 0.316227 15 1 0 -2.813733 -0.259928 1.558796 16 8 0 1.909683 0.297740 -0.345700 17 8 0 2.322374 0.342591 0.888195 18 1 0 0.699302 2.332177 -0.296243 19 8 0 -0.761135 1.187718 -0.602984 20 8 0 -0.173123 2.265598 0.109113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088357 0.000000 3 H 1.088053 1.771616 0.000000 4 H 1.088731 1.768212 1.762018 0.000000 5 C 1.513301 2.160684 2.143710 2.144330 0.000000 6 H 2.162667 3.068307 2.449792 2.540352 1.090737 7 C 2.571778 2.766904 2.923133 3.490416 1.528894 8 H 2.860588 2.631681 3.382013 3.772940 2.152261 9 C 3.070272 3.287633 2.861502 4.105015 2.537689 10 H 2.670039 2.751603 2.243393 3.725837 2.726824 11 H 3.396276 3.903341 3.006879 4.301455 2.769094 12 C 4.471380 4.462824 4.287793 5.537340 3.898723 13 H 5.098611 5.180373 5.020802 6.115186 4.232273 14 H 5.082680 5.103091 4.683830 6.144641 4.693726 15 H 4.637845 4.370667 4.591813 5.715417 4.203093 16 O 2.441900 2.833008 3.368457 2.581114 1.464430 17 O 2.756382 2.646654 3.816065 2.877649 2.303545 18 H 4.379489 4.595640 5.101875 4.837268 2.992355 19 O 3.794181 4.107509 4.158004 4.557631 2.416532 20 O 4.488308 4.598243 5.100750 5.133108 3.142182 6 7 8 9 10 6 H 0.000000 7 C 2.143974 0.000000 8 H 3.039339 1.092763 0.000000 9 C 2.830361 1.523997 2.162159 0.000000 10 H 3.152021 2.136154 2.517004 1.090109 0.000000 11 H 2.622026 2.142808 3.054627 1.093372 1.753705 12 C 4.238322 2.535898 2.752203 1.522948 2.149627 13 H 4.445545 2.796884 3.088086 2.166119 3.060160 14 H 4.925989 3.478840 3.757257 2.161655 2.485280 15 H 4.774639 2.798571 2.568853 2.165508 2.499299 16 O 1.993334 2.434420 2.665974 3.805278 4.085075 17 O 3.145020 2.940216 2.656729 4.334764 4.456291 18 H 3.278243 2.669909 2.785902 4.050558 4.805052 19 O 2.583465 1.423411 2.050320 2.361626 3.303381 20 O 3.520464 2.329371 2.341888 3.554095 4.383929 11 12 13 14 15 11 H 0.000000 12 C 2.160794 0.000000 13 H 2.522087 1.087893 0.000000 14 H 2.492916 1.089359 1.765861 0.000000 15 H 3.069724 1.090894 1.762265 1.763302 0.000000 16 O 4.090374 4.970197 5.125308 5.892450 5.123353 17 O 4.881364 5.331251 5.579141 6.293407 5.214627 18 H 4.357452 4.606055 4.273198 5.649453 4.743584 19 O 2.592397 2.896317 2.587343 3.871969 3.313929 20 O 3.974434 3.846558 3.446515 4.905816 3.930989 16 17 18 19 20 16 O 0.000000 17 O 1.301853 0.000000 18 H 2.367784 2.827669 0.000000 19 O 2.826929 3.527873 1.880626 0.000000 20 O 2.901276 3.245371 0.964299 1.419389 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 6 0 1.211161 -1.995257 0.004197 2 1 0 1.177481 -2.011586 1.091910 3 1 0 0.536848 -2.756753 -0.382179 4 1 0 2.221440 -2.244410 -0.316108 5 6 0 0.819009 -0.637297 -0.536396 6 1 0 0.733388 -0.653986 -1.623640 7 6 0 -0.463447 -0.043879 0.047283 8 1 0 -0.316039 0.155153 1.111608 9 6 0 -1.671060 -0.950091 -0.160118 10 1 0 -1.445354 -1.928547 0.264168 11 1 0 -1.821340 -1.096601 -1.233157 12 6 0 -2.937321 -0.396030 0.479389 13 1 0 -3.190408 0.577361 0.064698 14 1 0 -3.777009 -1.069675 0.312567 15 1 0 -2.808444 -0.279708 1.556380 16 8 0 1.912051 0.317951 -0.343220 17 8 0 2.323130 0.365795 0.891100 18 1 0 0.684723 2.342221 -0.294258 19 8 0 -0.765829 1.185751 -0.602851 20 8 0 -0.187519 2.268235 0.110207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1118961 1.2568990 0.8895789 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 509.3243880462 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 = 509.3120197713 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-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002865 -0.000328 -0.001627 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.861817373 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 6 -0.000055606 -0.000125881 -0.000007676 2 1 -0.000007109 0.000000654 -0.000075439 3 1 0.000039076 0.000050548 -0.000025533 4 1 0.000001936 0.000054914 0.000031126 5 6 0.000202183 -0.000130871 0.000039289 6 1 -0.000043872 -0.000024584 0.000078674 7 6 -0.000196579 -0.000170137 -0.000038411 8 1 0.000009591 -0.000002147 -0.000057824 9 6 -0.000040175 -0.000004522 0.000038469 10 1 -0.000047422 0.000066610 0.000017760 11 1 -0.000005156 0.000023281 0.000055088 12 6 0.000096567 0.000036486 -0.000052530 13 1 0.000011093 -0.000006512 -0.000005051 14 1 0.000032409 -0.000005737 -0.000015877 15 1 0.000016682 -0.000007110 -0.000035024 16 8 -0.000277470 0.000115734 -0.000384871 17 8 0.000068475 0.000148608 0.000328526 18 1 0.000112401 0.000053360 0.000013520 19 8 -0.000120325 -0.000181619 -0.000015299 20 8 0.000203300 0.000108927 0.000111084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384871 RMS 0.000108517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452730 RMS 0.000123267 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= -1.09D-05 DEPred=-2.11D-05 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 7.0879D-01 1.9246D-01 Trust test= 5.15D-01 RLast= 6.42D-02 DXMaxT set to 4.21D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00289 0.00323 0.00359 0.00462 0.00717 Eigenvalues --- 0.01189 0.01415 0.03503 0.03652 0.04160 Eigenvalues --- 0.04565 0.04816 0.05272 0.05505 0.05555 Eigenvalues --- 0.05616 0.05798 0.07338 0.07996 0.08335 Eigenvalues --- 0.12095 0.15621 0.15932 0.16000 0.16000 Eigenvalues --- 0.16002 0.16029 0.16294 0.16402 0.18051 Eigenvalues --- 0.19746 0.21433 0.21955 0.25390 0.27562 Eigenvalues --- 0.28719 0.29158 0.29451 0.30378 0.33108 Eigenvalues --- 0.33849 0.34041 0.34094 0.34139 0.34187 Eigenvalues --- 0.34241 0.34319 0.34367 0.34445 0.36079 Eigenvalues --- 0.37347 0.40566 0.50548 0.57402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.57545366D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65358 0.29936 0.04706 Iteration 1 RMS(Cart)= 0.00710185 RMS(Int)= 0.00001736 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 -0.00008 -0.00039 0.00055 0.00016 2.05686 R2 2.05612 -0.00005 -0.00037 0.00057 0.00020 2.05633 R3 2.05740 -0.00002 -0.00031 0.00051 0.00019 2.05760 R4 2.85973 -0.00002 -0.00051 0.00073 0.00022 2.85994 R5 2.06120 -0.00007 -0.00027 0.00032 0.00005 2.06125 R6 2.88919 -0.00009 -0.00030 0.00014 -0.00016 2.88904 R7 2.76737 0.00001 0.00023 -0.00046 -0.00023 2.76714 R8 2.06502 -0.00006 -0.00039 0.00059 0.00020 2.06522 R9 2.87994 -0.00011 -0.00016 -0.00013 -0.00029 2.87965 R10 2.68986 -0.00011 -0.00017 0.00017 -0.00001 2.68985 R11 2.06001 -0.00006 -0.00041 0.00064 0.00023 2.06024 R12 2.06617 -0.00006 -0.00034 0.00048 0.00014 2.06631 R13 2.87796 -0.00017 -0.00040 0.00024 -0.00016 2.87780 R14 2.05582 -0.00001 -0.00031 0.00051 0.00021 2.05603 R15 2.05859 -0.00002 -0.00032 0.00052 0.00020 2.05879 R16 2.06149 -0.00003 -0.00035 0.00055 0.00020 2.06169 R17 2.46015 0.00034 -0.00059 0.00148 0.00089 2.46104 R18 1.82226 0.00010 -0.00065 0.00130 0.00065 1.82291 R19 2.68226 0.00032 -0.00003 0.00065 0.00061 2.68287 A1 1.90204 0.00002 0.00009 0.00002 0.00011 1.90215 A2 1.89580 0.00001 0.00014 -0.00025 -0.00010 1.89569 A3 1.94170 0.00001 -0.00015 0.00029 0.00015 1.94185 A4 1.88646 0.00004 -0.00009 0.00037 0.00028 1.88674 A5 1.91833 -0.00003 -0.00013 0.00007 -0.00005 1.91827 A6 1.91848 -0.00005 0.00014 -0.00051 -0.00037 1.91811 A7 1.94195 -0.00013 -0.00041 0.00082 0.00041 1.94237 A8 2.01450 0.00020 0.00059 -0.00049 0.00010 2.01459 A9 1.92282 0.00031 0.00029 0.00056 0.00086 1.92368 A10 1.89720 0.00003 -0.00034 0.00079 0.00044 1.89764 A11 1.77222 0.00000 -0.00028 0.00010 -0.00018 1.77204 A12 1.89921 -0.00045 0.00004 -0.00176 -0.00172 1.89750 A13 1.90644 -0.00008 -0.00007 -0.00020 -0.00027 1.90617 A14 1.96267 0.00034 0.00067 -0.00012 0.00055 1.96322 A15 1.91678 -0.00030 0.00023 -0.00157 -0.00134 1.91544 A16 1.92596 -0.00007 -0.00007 0.00060 0.00053 1.92649 A17 1.89249 0.00001 -0.00066 0.00040 -0.00027 1.89222 A18 1.85791 0.00009 -0.00015 0.00092 0.00077 1.85868 A19 1.89303 0.00005 0.00054 -0.00070 -0.00016 1.89288 A20 1.89880 0.00004 -0.00037 0.00067 0.00030 1.89910 A21 1.96640 -0.00011 0.00002 -0.00054 -0.00051 1.96589 A22 1.86519 0.00000 0.00009 0.00013 0.00022 1.86541 A23 1.91268 0.00003 -0.00016 0.00048 0.00033 1.91301 A24 1.92471 0.00000 -0.00011 -0.00003 -0.00014 1.92458 A25 1.93786 -0.00001 -0.00019 0.00030 0.00011 1.93798 A26 1.93009 -0.00004 0.00025 -0.00069 -0.00045 1.92964 A27 1.93385 -0.00002 -0.00016 0.00022 0.00006 1.93391 A28 1.89189 0.00002 0.00001 0.00011 0.00011 1.89201 A29 1.88431 0.00002 0.00007 -0.00002 0.00005 1.88436 A30 1.88408 0.00003 0.00003 0.00009 0.00012 1.88420 A31 1.96571 0.00016 0.00082 -0.00144 -0.00062 1.96509 A32 1.92070 -0.00026 0.00042 -0.00132 -0.00090 1.91980 A33 1.78886 0.00013 0.00063 -0.00070 -0.00007 1.78879 D1 -3.01963 0.00001 -0.00001 0.00206 0.00204 -3.01759 D2 -0.84726 0.00011 -0.00036 0.00344 0.00308 -0.84419 D3 1.31196 -0.00009 0.00038 0.00116 0.00155 1.31350 D4 -0.91131 0.00003 -0.00008 0.00233 0.00224 -0.90907 D5 1.26106 0.00013 -0.00043 0.00371 0.00328 1.26433 D6 -2.86291 -0.00008 0.00031 0.00143 0.00175 -2.86117 D7 1.16297 0.00003 -0.00019 0.00251 0.00233 1.16529 D8 -2.94785 0.00012 -0.00054 0.00389 0.00336 -2.94449 D9 -0.78863 -0.00008 0.00021 0.00162 0.00183 -0.78680 D10 1.13389 0.00010 -0.00510 -0.00431 -0.00941 1.12448 D11 -1.01051 0.00001 -0.00542 -0.00485 -0.01027 -1.02077 D12 -3.07591 -0.00012 -0.00581 -0.00488 -0.01069 -3.08660 D13 -2.95379 0.00010 -0.00549 -0.00292 -0.00841 -2.96220 D14 1.18500 0.00002 -0.00581 -0.00346 -0.00927 1.17573 D15 -0.88040 -0.00011 -0.00620 -0.00350 -0.00969 -0.89010 D16 -1.03769 -0.00010 -0.00596 -0.00327 -0.00923 -1.04692 D17 3.10110 -0.00018 -0.00628 -0.00381 -0.01009 3.09101 D18 1.03570 -0.00031 -0.00667 -0.00385 -0.01052 1.02519 D19 -0.92680 -0.00015 -0.00495 0.00048 -0.00446 -0.93126 D20 -2.98617 -0.00013 -0.00445 -0.00076 -0.00521 -2.99138 D21 1.29794 0.00000 -0.00395 -0.00102 -0.00497 1.29297 D22 0.97157 0.00011 0.00117 0.00292 0.00409 0.97566 D23 -1.05121 0.00006 0.00097 0.00279 0.00376 -1.04745 D24 3.09211 0.00011 0.00136 0.00271 0.00406 3.09618 D25 -1.16182 0.00002 0.00084 0.00283 0.00367 -1.15815 D26 3.09859 -0.00003 0.00064 0.00269 0.00334 3.10192 D27 0.95872 0.00002 0.00103 0.00261 0.00364 0.96236 D28 3.07131 0.00000 0.00175 0.00152 0.00327 3.07457 D29 1.04853 -0.00005 0.00155 0.00138 0.00293 1.05146 D30 -1.09134 -0.00001 0.00194 0.00130 0.00324 -1.08810 D31 -1.60450 0.00029 -0.00014 0.00691 0.00677 -1.59773 D32 0.47746 0.00003 -0.00048 0.00599 0.00550 0.48296 D33 2.54959 0.00000 -0.00099 0.00740 0.00640 2.55599 D34 1.04253 -0.00001 -0.00094 0.00160 0.00065 1.04318 D35 -3.13977 -0.00001 -0.00090 0.00147 0.00057 -3.13920 D36 -1.05131 -0.00001 -0.00080 0.00127 0.00047 -1.05084 D37 -3.13131 0.00000 -0.00036 0.00069 0.00034 -3.13097 D38 -1.03042 0.00000 -0.00031 0.00057 0.00026 -1.03016 D39 1.05803 0.00000 -0.00021 0.00037 0.00016 1.05819 D40 -1.08273 0.00002 -0.00041 0.00113 0.00072 -1.08201 D41 1.01816 0.00001 -0.00036 0.00100 0.00064 1.01880 D42 3.10662 0.00001 -0.00027 0.00080 0.00054 3.10715 D43 1.56157 -0.00003 -0.00021 0.00330 0.00309 1.56466 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.024800 0.001800 NO RMS Displacement 0.007103 0.001200 NO Predicted change in Energy=-7.140578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193957 -2.008195 0.005175 2 1 0 1.163310 -2.021005 1.093111 3 1 0 0.515381 -2.768147 -0.377058 4 1 0 2.202498 -2.262201 -0.317134 5 6 0 0.805984 -0.650248 -0.538777 6 1 0 0.715117 -0.670171 -1.625568 7 6 0 -0.469940 -0.047563 0.049486 8 1 0 -0.318514 0.146020 1.114358 9 6 0 -1.686625 -0.940879 -0.159715 10 1 0 -1.471177 -1.922160 0.263697 11 1 0 -1.838180 -1.084527 -1.233036 12 6 0 -2.947015 -0.373875 0.479851 13 1 0 -3.189900 0.602443 0.065651 14 1 0 -3.793532 -1.038889 0.312229 15 1 0 -2.817203 -0.259599 1.557056 16 8 0 1.903589 0.301279 -0.354229 17 8 0 2.316361 0.355715 0.879752 18 1 0 0.707984 2.324926 -0.294216 19 8 0 -0.759939 1.187816 -0.595361 20 8 0 -0.161821 2.259857 0.117781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088443 0.000000 3 H 1.088161 1.771844 0.000000 4 H 1.088834 1.768298 1.762367 0.000000 5 C 1.513416 2.160953 2.143852 2.144242 0.000000 6 H 2.163081 3.068688 2.449526 2.541430 1.090765 7 C 2.571885 2.766068 2.924787 3.490123 1.528812 8 H 2.856308 2.625310 3.378177 3.768846 2.152068 9 C 3.076379 3.295206 2.869666 4.110469 2.537963 10 H 2.679025 2.763733 2.252260 3.734820 2.728954 11 H 3.402967 3.911125 3.017703 4.307305 2.768068 12 C 4.477049 4.470336 4.295931 5.542423 3.898588 13 H 5.102675 5.185422 5.028517 6.118061 4.231035 14 H 5.090077 5.113181 4.693846 6.151827 4.693699 15 H 4.642771 4.377475 4.597797 5.720176 4.203880 16 O 2.442625 2.834750 3.368830 2.581115 1.464308 17 O 2.759120 2.650254 3.818588 2.880796 2.303351 18 H 4.370554 4.584661 5.097387 4.824504 2.986817 19 O 3.793790 4.104432 4.162181 4.555883 2.415326 20 O 4.479629 4.586177 5.097479 5.121344 3.136307 6 7 8 9 10 6 H 0.000000 7 C 2.144250 0.000000 8 H 3.040026 1.092866 0.000000 9 C 2.826725 1.523845 2.162486 0.000000 10 H 3.149076 2.135996 2.515875 1.090233 0.000000 11 H 2.616314 2.142951 3.055142 1.093445 1.754004 12 C 4.234595 2.535270 2.753527 1.522866 2.149886 13 H 4.441725 2.796597 3.090788 2.166210 3.060531 14 H 4.921273 3.478222 3.758082 2.161341 2.485127 15 H 4.772311 2.797744 2.569817 2.165560 2.499735 16 O 1.993109 2.432759 2.668069 3.804002 4.088344 17 O 3.145322 2.935208 2.653597 4.334230 4.462475 18 H 3.277675 2.671019 2.790235 4.051880 4.806012 19 O 2.586355 1.423408 2.050204 2.362177 3.303906 20 O 3.520419 2.328903 2.342226 3.556226 4.384629 11 12 13 14 15 11 H 0.000000 12 C 2.160677 0.000000 13 H 2.521825 1.088003 0.000000 14 H 2.492655 1.089464 1.766109 0.000000 15 H 3.069789 1.090999 1.762472 1.763549 0.000000 16 O 4.085780 4.967885 5.119632 5.890450 5.123814 17 O 4.878359 5.328729 5.571584 6.292679 5.214483 18 H 4.357603 4.608875 4.276676 5.652140 4.746991 19 O 2.594759 2.894523 2.585403 3.870998 3.310626 20 O 3.977410 3.850318 3.452391 4.910078 3.933221 16 17 18 19 20 16 O 0.000000 17 O 1.302326 0.000000 18 H 2.351217 2.800512 0.000000 19 O 2.817530 3.511692 1.881092 0.000000 20 O 2.885262 3.216791 0.964643 1.419715 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 6 0 1.205619 -2.000826 0.013721 2 1 0 1.172325 -2.011021 1.101606 3 1 0 0.530552 -2.764014 -0.368277 4 1 0 2.215803 -2.252234 -0.305464 5 6 0 0.814424 -0.645558 -0.534588 6 1 0 0.726312 -0.668502 -1.621547 7 6 0 -0.464972 -0.045710 0.049016 8 1 0 -0.316832 0.151042 1.113769 9 6 0 -1.678123 -0.943644 -0.160943 10 1 0 -1.460421 -1.923132 0.265457 11 1 0 -1.826539 -1.090483 -1.234271 12 6 0 -2.941991 -0.379297 0.474092 13 1 0 -3.187136 0.595159 0.056848 14 1 0 -3.785849 -1.047578 0.306052 15 1 0 -2.815229 -0.261892 1.551323 16 8 0 1.908360 0.310123 -0.349722 17 8 0 2.317895 0.369033 0.885132 18 1 0 0.705807 2.329871 -0.297729 19 8 0 -0.757532 1.187069 -0.599639 20 8 0 -0.164790 2.262899 0.112285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168079 1.2590524 0.8907793 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 509.5852414307 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 = 509.5728775034 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001143 0.000206 0.002314 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.861822266 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 6 -0.000005473 -0.000035506 -0.000041866 2 1 -0.000013953 0.000025646 -0.000128539 3 1 0.000050504 0.000088243 0.000008718 4 1 -0.000072542 0.000006795 0.000036779 5 6 0.000130298 -0.000099782 0.000118234 6 1 -0.000046491 -0.000049100 0.000099789 7 6 -0.000001671 -0.000015100 -0.000126147 8 1 -0.000040711 -0.000025491 -0.000114741 9 6 0.000034832 0.000075196 -0.000022049 10 1 -0.000019479 0.000091639 -0.000022105 11 1 0.000012760 0.000023837 0.000107572 12 6 -0.000051461 -0.000029485 0.000000545 13 1 0.000039817 -0.000092110 0.000027987 14 1 0.000053055 0.000058208 0.000023342 15 1 0.000001089 -0.000010876 -0.000106777 16 8 0.000038851 -0.000144540 0.000020530 17 8 0.000105829 0.000045973 -0.000008673 18 1 -0.000233857 -0.000003683 0.000167336 19 8 -0.000182201 -0.000092204 0.000116996 20 8 0.000200802 0.000182337 -0.000156931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233857 RMS 0.000087427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316859 RMS 0.000096276 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= -4.89D-06 DEPred=-7.14D-06 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 7.0879D-01 1.0559D-01 Trust test= 6.85D-01 RLast= 3.52D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00322 0.00355 0.00436 0.00723 Eigenvalues --- 0.01245 0.01564 0.03504 0.03944 0.04163 Eigenvalues --- 0.04605 0.04813 0.05282 0.05509 0.05559 Eigenvalues --- 0.05619 0.05798 0.07676 0.08086 0.08330 Eigenvalues --- 0.12025 0.15722 0.15940 0.16000 0.16002 Eigenvalues --- 0.16007 0.16019 0.16317 0.17095 0.18710 Eigenvalues --- 0.19739 0.21869 0.23697 0.25769 0.27677 Eigenvalues --- 0.28387 0.29155 0.30065 0.31625 0.33830 Eigenvalues --- 0.33912 0.34039 0.34111 0.34149 0.34227 Eigenvalues --- 0.34280 0.34323 0.34424 0.34649 0.36360 Eigenvalues --- 0.38029 0.40876 0.50801 0.56132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.63391962D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57642 0.27204 0.13470 0.01684 Iteration 1 RMS(Cart)= 0.00216010 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 -0.00013 -0.00023 -0.00004 -0.00027 2.05659 R2 2.05633 -0.00010 -0.00024 0.00004 -0.00021 2.05612 R3 2.05760 -0.00008 -0.00021 0.00004 -0.00017 2.05743 R4 2.85994 -0.00013 -0.00030 -0.00006 -0.00036 2.85958 R5 2.06125 -0.00009 -0.00014 -0.00007 -0.00021 2.06104 R6 2.88904 0.00018 -0.00005 0.00028 0.00023 2.88927 R7 2.76714 0.00005 0.00020 -0.00009 0.00010 2.76724 R8 2.06522 -0.00012 -0.00025 -0.00001 -0.00026 2.06496 R9 2.87965 -0.00012 0.00006 -0.00041 -0.00035 2.87930 R10 2.68985 0.00006 -0.00007 0.00014 0.00007 2.68992 R11 2.06024 -0.00009 -0.00027 0.00007 -0.00020 2.06004 R12 2.06631 -0.00011 -0.00020 -0.00004 -0.00024 2.06607 R13 2.87780 -0.00009 -0.00010 -0.00020 -0.00029 2.87751 R14 2.05603 -0.00010 -0.00022 0.00001 -0.00021 2.05582 R15 2.05879 -0.00008 -0.00022 0.00005 -0.00017 2.05861 R16 2.06169 -0.00011 -0.00023 0.00001 -0.00022 2.06147 R17 2.46104 0.00003 -0.00063 0.00070 0.00007 2.46111 R18 1.82291 -0.00028 -0.00055 0.00021 -0.00034 1.82257 R19 2.68287 0.00013 -0.00028 0.00060 0.00032 2.68319 A1 1.90215 0.00003 -0.00001 0.00012 0.00010 1.90226 A2 1.89569 0.00001 0.00010 -0.00002 0.00008 1.89578 A3 1.94185 -0.00004 -0.00012 -0.00003 -0.00015 1.94170 A4 1.88674 0.00001 -0.00016 0.00023 0.00007 1.88681 A5 1.91827 -0.00005 -0.00003 -0.00021 -0.00023 1.91804 A6 1.91811 0.00004 0.00022 -0.00008 0.00013 1.91825 A7 1.94237 0.00001 -0.00036 -0.00026 -0.00062 1.94175 A8 2.01459 -0.00006 0.00022 -0.00015 0.00006 2.01466 A9 1.92368 -0.00009 -0.00023 0.00051 0.00028 1.92396 A10 1.89764 -0.00005 -0.00034 -0.00024 -0.00058 1.89706 A11 1.77204 -0.00002 -0.00005 0.00000 -0.00005 1.77199 A12 1.89750 0.00022 0.00075 0.00016 0.00091 1.89841 A13 1.90617 0.00001 0.00008 0.00010 0.00017 1.90634 A14 1.96322 -0.00016 0.00007 -0.00043 -0.00037 1.96286 A15 1.91544 0.00032 0.00067 0.00045 0.00112 1.91655 A16 1.92649 0.00006 -0.00025 -0.00001 -0.00027 1.92622 A17 1.89222 -0.00004 -0.00018 0.00007 -0.00011 1.89211 A18 1.85868 -0.00017 -0.00039 -0.00015 -0.00054 1.85814 A19 1.89288 -0.00002 0.00030 -0.00028 0.00002 1.89289 A20 1.89910 -0.00002 -0.00028 0.00023 -0.00006 1.89904 A21 1.96589 0.00006 0.00023 -0.00016 0.00007 1.96596 A22 1.86541 0.00002 -0.00006 0.00016 0.00010 1.86551 A23 1.91301 -0.00002 -0.00021 0.00017 -0.00004 1.91297 A24 1.92458 -0.00002 0.00001 -0.00010 -0.00009 1.92449 A25 1.93798 -0.00003 -0.00013 -0.00002 -0.00015 1.93783 A26 1.92964 0.00003 0.00030 -0.00018 0.00012 1.92976 A27 1.93391 -0.00002 -0.00010 -0.00001 -0.00011 1.93381 A28 1.89201 0.00000 -0.00005 0.00011 0.00006 1.89207 A29 1.88436 0.00002 0.00001 0.00003 0.00004 1.88440 A30 1.88420 0.00000 -0.00004 0.00009 0.00005 1.88425 A31 1.96509 0.00026 0.00063 -0.00003 0.00060 1.96569 A32 1.91980 0.00032 0.00055 0.00015 0.00069 1.92050 A33 1.78879 0.00008 0.00029 0.00010 0.00039 1.78918 D1 -3.01759 0.00003 -0.00086 0.00215 0.00128 -3.01630 D2 -0.84419 -0.00008 -0.00146 0.00148 0.00003 -0.84416 D3 1.31350 0.00009 -0.00047 0.00200 0.00153 1.31503 D4 -0.90907 0.00001 -0.00097 0.00213 0.00116 -0.90791 D5 1.26433 -0.00010 -0.00157 0.00147 -0.00010 1.26423 D6 -2.86117 0.00008 -0.00059 0.00199 0.00140 -2.85976 D7 1.16529 0.00002 -0.00105 0.00224 0.00119 1.16648 D8 -2.94449 -0.00009 -0.00165 0.00158 -0.00007 -2.94456 D9 -0.78680 0.00009 -0.00067 0.00210 0.00143 -0.78538 D10 1.12448 -0.00002 0.00172 -0.00052 0.00120 1.12568 D11 -1.02077 0.00002 0.00194 -0.00028 0.00166 -1.01911 D12 -3.08660 0.00012 0.00195 -0.00012 0.00183 -3.08476 D13 -2.96220 -0.00009 0.00112 -0.00118 -0.00006 -2.96226 D14 1.17573 -0.00006 0.00135 -0.00094 0.00041 1.17613 D15 -0.89010 0.00005 0.00135 -0.00078 0.00057 -0.88952 D16 -1.04692 -0.00003 0.00126 -0.00122 0.00004 -1.04688 D17 3.09101 0.00001 0.00149 -0.00098 0.00051 3.09152 D18 1.02519 0.00011 0.00149 -0.00081 0.00068 1.02587 D19 -0.93126 0.00001 -0.00030 0.00130 0.00100 -0.93026 D20 -2.99138 0.00005 0.00023 0.00138 0.00162 -2.98976 D21 1.29297 0.00003 0.00036 0.00159 0.00194 1.29491 D22 0.97566 -0.00008 -0.00122 0.00191 0.00069 0.97636 D23 -1.04745 -0.00008 -0.00116 0.00176 0.00060 -1.04685 D24 3.09618 -0.00008 -0.00113 0.00183 0.00070 3.09688 D25 -1.15815 -0.00002 -0.00119 0.00210 0.00092 -1.15723 D26 3.10192 -0.00002 -0.00113 0.00195 0.00082 3.10274 D27 0.96236 -0.00002 -0.00109 0.00202 0.00093 0.96329 D28 3.07457 0.00010 -0.00062 0.00212 0.00150 3.07607 D29 1.05146 0.00010 -0.00056 0.00196 0.00140 1.05287 D30 -1.08810 0.00010 -0.00052 0.00203 0.00151 -1.08659 D31 -1.59773 -0.00017 -0.00295 -0.00001 -0.00296 -1.60069 D32 0.48296 0.00000 -0.00257 0.00041 -0.00216 0.48080 D33 2.55599 -0.00005 -0.00317 0.00035 -0.00283 2.55316 D34 1.04318 0.00000 -0.00068 0.00080 0.00012 1.04330 D35 -3.13920 0.00000 -0.00062 0.00080 0.00017 -3.13903 D36 -1.05084 0.00001 -0.00054 0.00078 0.00024 -1.05060 D37 -3.13097 0.00000 -0.00029 0.00045 0.00016 -3.13081 D38 -1.03016 0.00000 -0.00024 0.00045 0.00021 -1.02995 D39 1.05819 0.00001 -0.00016 0.00044 0.00028 1.05847 D40 -1.08201 -0.00001 -0.00048 0.00069 0.00020 -1.08180 D41 1.01880 0.00000 -0.00043 0.00069 0.00026 1.01906 D42 3.10715 0.00000 -0.00034 0.00067 0.00033 3.10748 D43 1.56466 -0.00005 -0.00183 -0.00107 -0.00290 1.56176 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.009182 0.001800 NO RMS Displacement 0.002161 0.001200 NO Predicted change in Energy=-1.811215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193337 -2.008799 0.004864 2 1 0 1.162105 -2.021984 1.092635 3 1 0 0.514355 -2.767873 -0.378081 4 1 0 2.201754 -2.263402 -0.317061 5 6 0 0.806504 -0.650512 -0.538520 6 1 0 0.715070 -0.670792 -1.625146 7 6 0 -0.469417 -0.047210 0.049438 8 1 0 -0.318176 0.146952 1.114089 9 6 0 -1.685689 -0.940958 -0.158986 10 1 0 -1.470255 -1.921509 0.265848 11 1 0 -1.836763 -1.086012 -1.232055 12 6 0 -2.946389 -0.373446 0.479149 13 1 0 -3.189250 0.602070 0.063334 14 1 0 -3.792623 -1.038863 0.312299 15 1 0 -2.816919 -0.257454 1.556091 16 8 0 1.905187 0.300052 -0.354990 17 8 0 2.320514 0.353754 0.878203 18 1 0 0.704589 2.327258 -0.290338 19 8 0 -0.760918 1.187673 -0.595763 20 8 0 -0.166680 2.261653 0.118043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 H 1.088052 1.771704 0.000000 4 H 1.088743 1.768162 1.762251 0.000000 5 C 1.513226 2.160568 2.143434 2.144104 0.000000 6 H 2.162391 3.067880 2.448103 2.541205 1.090654 7 C 2.571881 2.765836 2.924480 3.490126 1.528934 8 H 2.856977 2.626018 3.378740 3.769356 2.152201 9 C 3.075049 3.293190 2.868068 4.109265 2.537603 10 H 2.677771 2.760976 2.251589 3.733674 2.728750 11 H 3.400444 3.908124 3.014247 4.305007 2.767221 12 C 4.476233 4.469202 4.294750 5.541594 3.898285 13 H 5.101679 5.184535 5.026733 6.117070 4.230513 14 H 5.088722 5.111240 4.692138 6.150459 4.693259 15 H 4.642808 4.377326 4.597892 5.720105 4.203698 16 O 2.442748 2.835425 3.368547 2.580831 1.464363 17 O 2.759512 2.651796 3.819033 2.879629 2.303884 18 H 4.373489 4.586702 5.099436 4.828703 2.989831 19 O 3.794378 4.104948 4.161737 4.556865 2.416404 20 O 4.483215 4.589666 5.099616 5.125906 3.139883 6 7 8 9 10 6 H 0.000000 7 C 2.143850 0.000000 8 H 3.039689 1.092728 0.000000 9 C 2.825997 1.523662 2.162028 0.000000 10 H 3.148937 2.135768 2.515021 1.090126 0.000000 11 H 2.615107 2.142655 3.054620 1.093317 1.753881 12 C 4.233528 2.535049 2.753447 1.522712 2.149644 13 H 4.440142 2.796292 3.091001 2.165885 3.060131 14 H 4.920210 3.477955 3.757767 2.161219 2.484877 15 H 4.771380 2.797315 2.569558 2.165260 2.499461 16 O 1.993040 2.433700 2.669264 3.804328 4.088322 17 O 3.145456 2.937914 2.657272 4.336094 4.463377 18 H 3.281786 2.670550 2.787865 4.051163 4.805342 19 O 2.586902 1.423444 2.050052 2.361578 3.303414 20 O 3.523552 2.329636 2.342438 3.555398 4.384062 11 12 13 14 15 11 H 0.000000 12 C 2.160380 0.000000 13 H 2.521284 1.087894 0.000000 14 H 2.492517 1.089372 1.765985 0.000000 15 H 3.069361 1.090881 1.762310 1.763411 0.000000 16 O 4.085659 4.968619 5.120498 5.890926 5.124580 17 O 4.879454 5.331823 5.575229 6.295243 5.217885 18 H 4.358408 4.606035 4.273563 5.649678 4.742474 19 O 2.594602 2.892890 2.583435 3.869532 3.308475 20 O 3.977287 3.847198 3.448644 4.906996 3.929078 16 17 18 19 20 16 O 0.000000 17 O 1.302361 0.000000 18 H 2.356943 2.805605 0.000000 19 O 2.820276 3.516137 1.881395 0.000000 20 O 2.892104 3.225532 0.964463 1.419884 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 6 0 1.208525 -1.999071 0.013669 2 1 0 1.174654 -2.009701 1.101388 3 1 0 0.534447 -2.762617 -0.369050 4 1 0 2.219047 -2.249232 -0.305119 5 6 0 0.815999 -0.644173 -0.534079 6 1 0 0.727376 -0.667641 -1.620873 7 6 0 -0.464496 -0.046045 0.049202 8 1 0 -0.316915 0.151559 1.113734 9 6 0 -1.675590 -0.946621 -0.159988 10 1 0 -1.456126 -1.924974 0.267838 11 1 0 -1.823238 -1.095137 -1.233061 12 6 0 -2.940803 -0.384076 0.473598 13 1 0 -3.187689 0.589122 0.054735 14 1 0 -3.783153 -1.054298 0.306324 15 1 0 -2.814617 -0.264725 1.550562 16 8 0 1.909272 0.312543 -0.350216 17 8 0 2.321245 0.371482 0.883862 18 1 0 0.698010 2.333637 -0.293625 19 8 0 -0.760797 1.185691 -0.599815 20 8 0 -0.173920 2.264524 0.112761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160177 1.2581808 0.8900472 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 509.4801088845 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 = 509.4677410547 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000106 -0.000931 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.861823870 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 6 -0.000013675 -0.000009752 0.000013687 2 1 -0.000000831 -0.000008957 -0.000023133 3 1 0.000019262 0.000027363 -0.000000896 4 1 -0.000022974 0.000004654 0.000018099 5 6 0.000091779 0.000048326 0.000003586 6 1 -0.000016738 -0.000004278 0.000008843 7 6 0.000015377 0.000050503 -0.000025960 8 1 -0.000002190 0.000000468 -0.000022141 9 6 -0.000002478 -0.000008205 -0.000012712 10 1 -0.000013882 0.000022596 -0.000007552 11 1 0.000002028 -0.000002225 0.000021369 12 6 -0.000044367 -0.000016853 0.000001535 13 1 0.000009464 -0.000031376 0.000013344 14 1 0.000012787 0.000016959 0.000012235 15 1 -0.000003776 0.000001642 -0.000026066 16 8 -0.000062394 -0.000033512 0.000023173 17 8 -0.000008411 0.000001717 -0.000034347 18 1 -0.000057499 -0.000032987 0.000028959 19 8 0.000038287 -0.000011402 0.000058390 20 8 0.000060232 -0.000014685 -0.000050412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091779 RMS 0.000028250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075677 RMS 0.000023135 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.60D-06 DEPred=-1.81D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 7.0879D-01 2.5649D-02 Trust test= 8.86D-01 RLast= 8.55D-03 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00316 0.00359 0.00399 0.00731 Eigenvalues --- 0.01223 0.01597 0.03489 0.03828 0.04148 Eigenvalues --- 0.04628 0.04833 0.05241 0.05506 0.05558 Eigenvalues --- 0.05621 0.05798 0.07749 0.08134 0.08338 Eigenvalues --- 0.12025 0.15767 0.15941 0.15995 0.16000 Eigenvalues --- 0.16002 0.16066 0.16331 0.17388 0.18982 Eigenvalues --- 0.19759 0.22009 0.23918 0.25944 0.27637 Eigenvalues --- 0.28724 0.29149 0.30054 0.32256 0.33842 Eigenvalues --- 0.33910 0.34040 0.34085 0.34160 0.34225 Eigenvalues --- 0.34315 0.34340 0.34422 0.34793 0.35481 Eigenvalues --- 0.38545 0.43760 0.51218 0.56755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.10210535D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83836 0.09932 0.02696 0.04313 -0.00777 Iteration 1 RMS(Cart)= 0.00097435 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 -0.00002 0.00001 -0.00009 -0.00007 2.05651 R2 2.05612 -0.00003 0.00000 -0.00009 -0.00009 2.05603 R3 2.05743 -0.00003 0.00000 -0.00007 -0.00007 2.05736 R4 2.85958 -0.00002 0.00004 -0.00008 -0.00004 2.85954 R5 2.06104 -0.00001 0.00002 -0.00006 -0.00004 2.06100 R6 2.88927 -0.00002 -0.00001 0.00006 0.00004 2.88931 R7 2.76724 -0.00007 0.00002 -0.00032 -0.00030 2.76694 R8 2.06496 -0.00002 0.00001 -0.00007 -0.00006 2.06490 R9 2.87930 0.00004 0.00009 -0.00004 0.00005 2.87936 R10 2.68992 -0.00008 -0.00003 -0.00014 -0.00017 2.68975 R11 2.06004 -0.00003 -0.00001 -0.00005 -0.00006 2.05998 R12 2.06607 -0.00002 0.00002 -0.00009 -0.00007 2.06600 R13 2.87751 0.00001 0.00005 -0.00007 -0.00001 2.87750 R14 2.05582 -0.00004 0.00001 -0.00011 -0.00010 2.05572 R15 2.05861 -0.00002 0.00000 -0.00006 -0.00006 2.05855 R16 2.06147 -0.00003 0.00001 -0.00008 -0.00008 2.06139 R17 2.46111 -0.00004 -0.00012 0.00012 0.00000 2.46110 R18 1.82257 -0.00007 -0.00003 -0.00008 -0.00010 1.82247 R19 2.68319 -0.00005 -0.00011 -0.00002 -0.00013 2.68306 A1 1.90226 0.00000 -0.00002 0.00005 0.00003 1.90229 A2 1.89578 -0.00001 -0.00001 -0.00003 -0.00004 1.89574 A3 1.94170 0.00001 0.00001 0.00006 0.00007 1.94176 A4 1.88681 0.00000 -0.00005 0.00008 0.00003 1.88684 A5 1.91804 -0.00002 0.00005 -0.00019 -0.00014 1.91790 A6 1.91825 0.00001 0.00002 0.00003 0.00005 1.91830 A7 1.94175 0.00000 0.00003 -0.00010 -0.00007 1.94168 A8 2.01466 -0.00001 0.00005 -0.00020 -0.00015 2.01451 A9 1.92396 0.00003 -0.00007 0.00030 0.00023 1.92418 A10 1.89706 0.00000 0.00002 -0.00019 -0.00017 1.89689 A11 1.77199 0.00000 -0.00002 0.00014 0.00012 1.77211 A12 1.89841 -0.00002 -0.00002 0.00009 0.00008 1.89849 A13 1.90634 0.00000 -0.00003 -0.00009 -0.00013 1.90621 A14 1.96286 0.00001 0.00012 -0.00022 -0.00010 1.96276 A15 1.91655 -0.00004 -0.00008 0.00006 -0.00001 1.91654 A16 1.92622 0.00000 0.00000 -0.00001 -0.00001 1.92621 A17 1.89211 0.00000 -0.00003 -0.00001 -0.00004 1.89207 A18 1.85814 0.00004 0.00002 0.00028 0.00030 1.85844 A19 1.89289 -0.00001 0.00004 -0.00018 -0.00014 1.89275 A20 1.89904 -0.00001 -0.00003 0.00013 0.00010 1.89914 A21 1.96596 0.00006 0.00004 0.00021 0.00025 1.96621 A22 1.86551 0.00001 -0.00003 -0.00002 -0.00005 1.86545 A23 1.91297 -0.00003 -0.00004 -0.00014 -0.00017 1.91280 A24 1.92449 -0.00001 0.00001 -0.00001 0.00000 1.92449 A25 1.93783 0.00000 0.00001 -0.00003 -0.00002 1.93781 A26 1.92976 0.00001 0.00004 0.00004 0.00008 1.92984 A27 1.93381 0.00000 0.00000 -0.00002 -0.00002 1.93378 A28 1.89207 0.00000 -0.00002 0.00005 0.00002 1.89209 A29 1.88440 0.00000 -0.00001 -0.00003 -0.00004 1.88435 A30 1.88425 -0.00001 -0.00002 0.00000 -0.00002 1.88423 A31 1.96569 0.00001 0.00005 0.00008 0.00013 1.96581 A32 1.92050 -0.00005 -0.00007 0.00019 0.00012 1.92062 A33 1.78918 -0.00004 -0.00003 0.00007 0.00004 1.78922 D1 -3.01630 0.00001 -0.00030 0.00190 0.00159 -3.01471 D2 -0.84416 0.00001 -0.00021 0.00140 0.00118 -0.84298 D3 1.31503 0.00000 -0.00026 0.00162 0.00136 1.31639 D4 -0.90791 0.00001 -0.00029 0.00188 0.00159 -0.90633 D5 1.26423 0.00001 -0.00020 0.00138 0.00117 1.26541 D6 -2.85976 0.00000 -0.00025 0.00160 0.00135 -2.85841 D7 1.16648 0.00001 -0.00031 0.00188 0.00157 1.16804 D8 -2.94456 0.00000 -0.00022 0.00138 0.00115 -2.94341 D9 -0.78538 -0.00001 -0.00027 0.00160 0.00133 -0.78405 D10 1.12568 0.00001 -0.00025 0.00030 0.00005 1.12573 D11 -1.01911 0.00001 -0.00031 0.00053 0.00022 -1.01889 D12 -3.08476 -0.00002 -0.00036 0.00027 -0.00009 -3.08485 D13 -2.96226 0.00001 -0.00016 -0.00014 -0.00030 -2.96257 D14 1.17613 0.00001 -0.00022 0.00009 -0.00013 1.17600 D15 -0.88952 -0.00002 -0.00027 -0.00017 -0.00044 -0.88996 D16 -1.04688 0.00000 -0.00018 -0.00003 -0.00021 -1.04708 D17 3.09152 0.00000 -0.00024 0.00020 -0.00004 3.09148 D18 1.02587 -0.00003 -0.00028 -0.00006 -0.00034 1.02552 D19 -0.93026 0.00001 -0.00048 0.00145 0.00096 -0.92930 D20 -2.98976 -0.00001 -0.00047 0.00136 0.00089 -2.98887 D21 1.29491 0.00000 -0.00048 0.00147 0.00099 1.29590 D22 0.97636 0.00000 -0.00025 0.00011 -0.00013 0.97622 D23 -1.04685 0.00001 -0.00021 0.00017 -0.00004 -1.04690 D24 3.09688 0.00000 -0.00023 -0.00005 -0.00028 3.09659 D25 -1.15723 0.00000 -0.00029 0.00040 0.00011 -1.15712 D26 3.10274 0.00001 -0.00025 0.00045 0.00020 3.10294 D27 0.96329 0.00000 -0.00028 0.00023 -0.00004 0.96325 D28 3.07607 -0.00001 -0.00026 0.00025 -0.00001 3.07606 D29 1.05287 -0.00001 -0.00023 0.00030 0.00008 1.05294 D30 -1.08659 -0.00002 -0.00025 0.00008 -0.00016 -1.08675 D31 -1.60069 0.00003 -0.00003 0.00156 0.00153 -1.59915 D32 0.48080 0.00001 -0.00013 0.00148 0.00134 0.48214 D33 2.55316 0.00002 -0.00014 0.00162 0.00148 2.55464 D34 1.04330 0.00000 -0.00012 0.00088 0.00076 1.04406 D35 -3.13903 0.00001 -0.00012 0.00095 0.00083 -3.13819 D36 -1.05060 0.00001 -0.00012 0.00096 0.00085 -1.04975 D37 -3.13081 0.00000 -0.00007 0.00070 0.00063 -3.13018 D38 -1.02995 0.00001 -0.00006 0.00077 0.00070 -1.02925 D39 1.05847 0.00001 -0.00006 0.00078 0.00072 1.05919 D40 -1.08180 -0.00001 -0.00012 0.00058 0.00046 -1.08134 D41 1.01906 -0.00001 -0.00012 0.00065 0.00053 1.01959 D42 3.10748 -0.00001 -0.00011 0.00066 0.00055 3.10803 D43 1.56176 -0.00003 -0.00118 -0.00174 -0.00292 1.55884 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004200 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-2.179451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192989 -2.008340 0.004902 2 1 0 1.160456 -2.021990 1.092590 3 1 0 0.514676 -2.767364 -0.379193 4 1 0 2.201833 -2.262543 -0.315869 5 6 0 0.806371 -0.650006 -0.538465 6 1 0 0.714723 -0.670398 -1.625050 7 6 0 -0.469634 -0.046793 0.049462 8 1 0 -0.318353 0.147222 1.114103 9 6 0 -1.685750 -0.940792 -0.159002 10 1 0 -1.469972 -1.921251 0.265784 11 1 0 -1.836845 -1.085928 -1.232019 12 6 0 -2.946701 -0.373997 0.479260 13 1 0 -3.190389 0.601124 0.063146 14 1 0 -3.792486 -1.040081 0.313009 15 1 0 -2.816975 -0.257428 1.556069 16 8 0 1.904895 0.300522 -0.355091 17 8 0 2.321167 0.353610 0.877808 18 1 0 0.706549 2.325035 -0.290226 19 8 0 -0.760996 1.188150 -0.595492 20 8 0 -0.165224 2.261843 0.117328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088260 0.000000 3 H 1.088005 1.771655 0.000000 4 H 1.088706 1.768074 1.762201 0.000000 5 C 1.513205 2.160568 2.143281 2.144093 0.000000 6 H 2.162307 3.067743 2.447334 2.541727 1.090634 7 C 2.571763 2.765269 2.924742 3.489949 1.528958 8 H 2.856733 2.625418 3.379153 3.768703 2.152105 9 C 3.074680 3.291863 2.868226 4.109128 2.537561 10 H 2.677126 2.759150 2.251828 3.733222 2.728482 11 H 3.400104 3.906895 3.013999 4.305191 2.767242 12 C 4.475837 4.467750 4.294913 5.541320 3.898396 13 H 5.101636 5.183660 5.026915 6.117212 4.230998 14 H 5.087968 5.109162 4.691939 6.149940 4.693256 15 H 4.642372 4.375894 4.598360 5.719534 4.203549 16 O 2.442795 2.836200 3.368265 2.580506 1.464202 17 O 2.759267 2.652707 3.818892 2.878083 2.303841 18 H 4.370567 4.584194 5.096789 4.825184 2.987049 19 O 3.794216 4.104460 4.161756 4.556734 2.416342 20 O 4.482392 4.589094 5.099187 5.124517 3.138937 6 7 8 9 10 6 H 0.000000 7 C 2.143729 0.000000 8 H 3.039524 1.092697 0.000000 9 C 2.825718 1.523690 2.162023 0.000000 10 H 3.148457 2.135665 2.514846 1.090093 0.000000 11 H 2.614888 2.142723 3.054629 1.093279 1.753789 12 C 4.233438 2.535281 2.753707 1.522706 2.149487 13 H 4.440346 2.796872 3.091784 2.165824 3.059946 14 H 4.920130 3.478136 3.757798 2.161248 2.484505 15 H 4.771054 2.797184 2.569472 2.165208 2.499512 16 O 1.992985 2.433655 2.669244 3.804214 4.087969 17 O 3.145402 2.938545 2.658101 4.336570 4.463440 18 H 3.279396 2.669150 2.786653 4.050425 4.803888 19 O 2.586877 1.423355 2.049921 2.361798 3.303455 20 O 3.522531 2.329607 2.342782 3.556013 4.384368 11 12 13 14 15 11 H 0.000000 12 C 2.160347 0.000000 13 H 2.521046 1.087840 0.000000 14 H 2.492739 1.089340 1.765929 0.000000 15 H 3.069283 1.090841 1.762205 1.763340 0.000000 16 O 4.085568 4.968813 5.121250 5.890987 5.124441 17 O 4.879826 5.332793 5.576933 6.295882 5.218612 18 H 4.357808 4.606855 4.275847 5.650595 4.742693 19 O 2.595004 2.893562 2.584638 3.870442 3.308468 20 O 3.977766 3.849059 3.451456 4.908974 3.930455 16 17 18 19 20 16 O 0.000000 17 O 1.302360 0.000000 18 H 2.353486 2.803179 0.000000 19 O 2.820044 3.516645 1.881325 0.000000 20 O 2.890563 3.225185 0.964407 1.419814 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 6 0 1.206731 -1.999594 0.013375 2 1 0 1.171519 -2.010917 1.101005 3 1 0 0.532824 -2.762550 -0.370686 4 1 0 2.217518 -2.249962 -0.304280 5 6 0 0.815353 -0.644263 -0.534066 6 1 0 0.726538 -0.667541 -1.620829 7 6 0 -0.464840 -0.045490 0.049275 8 1 0 -0.317122 0.151628 1.113845 9 6 0 -1.676377 -0.945452 -0.160197 10 1 0 -1.457245 -1.923956 0.267370 11 1 0 -1.824109 -1.093710 -1.233255 12 6 0 -2.941480 -0.382914 0.473600 13 1 0 -3.188520 0.590146 0.054646 14 1 0 -3.783827 -1.053192 0.306749 15 1 0 -2.814996 -0.263309 1.550461 16 8 0 1.909108 0.311638 -0.350109 17 8 0 2.322027 0.369413 0.883706 18 1 0 0.701471 2.330853 -0.292882 19 8 0 -0.760150 1.186652 -0.599231 20 8 0 -0.171032 2.264647 0.112626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162899 1.2581054 0.8900043 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 509.4931242334 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 = 509.4807560481 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000017 0.000363 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.861824105 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 6 -0.000001390 0.000007110 0.000013937 2 1 0.000000676 -0.000011011 0.000003064 3 1 0.000002516 0.000000846 -0.000004634 4 1 -0.000002208 -0.000002255 0.000006607 5 6 0.000025115 -0.000011933 -0.000009886 6 1 -0.000000467 0.000004349 -0.000008848 7 6 0.000039007 0.000045423 -0.000002115 8 1 -0.000005567 0.000000394 0.000014506 9 6 -0.000001813 0.000001869 -0.000003816 10 1 -0.000000373 0.000003155 -0.000001863 11 1 0.000003593 0.000002254 -0.000003249 12 6 -0.000008673 0.000002221 -0.000001899 13 1 -0.000004121 0.000004829 0.000000395 14 1 0.000003408 0.000001840 -0.000000267 15 1 -0.000001216 0.000002493 0.000000602 16 8 -0.000013637 -0.000005424 0.000004905 17 8 -0.000009898 -0.000007705 -0.000012692 18 1 -0.000013560 0.000001945 -0.000004540 19 8 -0.000026696 -0.000029483 -0.000000699 20 8 0.000015305 -0.000010915 0.000010492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045423 RMS 0.000011749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031255 RMS 0.000009143 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= -2.35D-07 DEPred=-2.18D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.34D-03 DXMaxT set to 4.21D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00243 0.00311 0.00354 0.00374 0.00769 Eigenvalues --- 0.01360 0.01659 0.03540 0.03981 0.04183 Eigenvalues --- 0.04638 0.04838 0.05292 0.05507 0.05561 Eigenvalues --- 0.05621 0.05801 0.07818 0.08137 0.08385 Eigenvalues --- 0.12040 0.15638 0.15920 0.15996 0.16001 Eigenvalues --- 0.16044 0.16075 0.16372 0.17453 0.19598 Eigenvalues --- 0.19760 0.22275 0.23925 0.25523 0.27995 Eigenvalues --- 0.28772 0.29525 0.30018 0.32520 0.33749 Eigenvalues --- 0.33861 0.34047 0.34144 0.34183 0.34225 Eigenvalues --- 0.34316 0.34364 0.34456 0.34826 0.35727 Eigenvalues --- 0.38327 0.42795 0.50521 0.56706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.95301157D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98894 0.06209 -0.01897 -0.02013 -0.01192 Iteration 1 RMS(Cart)= 0.00045170 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05650 R2 2.05603 0.00000 0.00001 -0.00003 -0.00002 2.05601 R3 2.05736 0.00000 0.00001 -0.00003 -0.00002 2.05733 R4 2.85954 0.00001 0.00000 0.00003 0.00003 2.85958 R5 2.06100 0.00001 0.00000 0.00002 0.00002 2.06101 R6 2.88931 0.00001 0.00001 0.00008 0.00009 2.88940 R7 2.76694 -0.00003 -0.00001 -0.00017 -0.00017 2.76677 R8 2.06490 0.00001 0.00000 0.00002 0.00003 2.06493 R9 2.87936 0.00000 -0.00003 0.00002 -0.00001 2.87935 R10 2.68975 -0.00003 0.00001 -0.00014 -0.00012 2.68963 R11 2.05998 0.00000 0.00001 -0.00003 -0.00002 2.05995 R12 2.06600 0.00000 0.00000 -0.00001 -0.00001 2.06599 R13 2.87750 0.00001 -0.00001 0.00005 0.00004 2.87753 R14 2.05572 0.00000 0.00001 -0.00002 -0.00001 2.05571 R15 2.05855 0.00000 0.00001 -0.00003 -0.00002 2.05853 R16 2.06139 0.00000 0.00001 -0.00002 -0.00001 2.06138 R17 2.46110 -0.00002 0.00005 -0.00006 -0.00001 2.46109 R18 1.82247 -0.00001 0.00002 -0.00006 -0.00004 1.82243 R19 2.68306 0.00000 0.00004 -0.00009 -0.00005 2.68301 A1 1.90229 0.00000 0.00001 0.00000 0.00000 1.90229 A2 1.89574 -0.00001 0.00000 -0.00005 -0.00005 1.89568 A3 1.94176 0.00002 0.00000 0.00012 0.00012 1.94189 A4 1.88684 0.00000 0.00002 -0.00004 -0.00002 1.88682 A5 1.91790 -0.00001 -0.00001 -0.00007 -0.00008 1.91782 A6 1.91830 0.00000 -0.00001 0.00004 0.00002 1.91832 A7 1.94168 0.00000 0.00000 0.00004 0.00004 1.94172 A8 2.01451 -0.00001 -0.00001 -0.00007 -0.00008 2.01443 A9 1.92418 0.00001 0.00003 0.00006 0.00009 1.92427 A10 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A11 1.77211 0.00000 0.00000 0.00002 0.00002 1.77213 A12 1.89849 -0.00001 -0.00001 -0.00002 -0.00004 1.89845 A13 1.90621 0.00000 0.00001 0.00004 0.00004 1.90626 A14 1.96276 0.00000 -0.00003 -0.00003 -0.00005 1.96270 A15 1.91654 0.00003 0.00001 0.00018 0.00018 1.91672 A16 1.92621 0.00000 0.00001 -0.00003 -0.00002 1.92619 A17 1.89207 0.00000 0.00001 0.00002 0.00002 1.89210 A18 1.85844 -0.00003 0.00000 -0.00017 -0.00018 1.85826 A19 1.89275 0.00000 -0.00002 -0.00004 -0.00006 1.89270 A20 1.89914 0.00000 0.00002 -0.00003 -0.00001 1.89913 A21 1.96621 0.00000 -0.00002 0.00010 0.00008 1.96629 A22 1.86545 0.00000 0.00001 -0.00002 -0.00001 1.86545 A23 1.91280 0.00000 0.00002 -0.00002 -0.00001 1.91279 A24 1.92449 0.00000 -0.00001 -0.00001 -0.00001 1.92448 A25 1.93781 0.00001 0.00000 0.00004 0.00004 1.93785 A26 1.92984 0.00000 -0.00002 0.00001 -0.00001 1.92983 A27 1.93378 0.00000 0.00000 0.00000 0.00000 1.93378 A28 1.89209 0.00000 0.00001 -0.00001 0.00000 1.89209 A29 1.88435 0.00000 0.00000 -0.00003 -0.00003 1.88432 A30 1.88423 0.00000 0.00001 -0.00002 -0.00001 1.88422 A31 1.96581 -0.00002 -0.00002 -0.00001 -0.00004 1.96578 A32 1.92062 -0.00002 0.00000 -0.00010 -0.00010 1.92052 A33 1.78922 -0.00001 0.00000 -0.00007 -0.00007 1.78915 D1 -3.01471 0.00000 0.00011 0.00089 0.00100 -3.01371 D2 -0.84298 0.00001 0.00010 0.00086 0.00095 -0.84203 D3 1.31639 0.00000 0.00009 0.00082 0.00091 1.31730 D4 -0.90633 0.00000 0.00011 0.00092 0.00103 -0.90529 D5 1.26541 0.00001 0.00010 0.00088 0.00098 1.26639 D6 -2.85841 0.00000 0.00009 0.00085 0.00094 -2.85747 D7 1.16804 0.00000 0.00012 0.00085 0.00097 1.16902 D8 -2.94341 0.00000 0.00011 0.00082 0.00092 -2.94249 D9 -0.78405 0.00000 0.00010 0.00078 0.00088 -0.78316 D10 1.12573 -0.00001 -0.00005 -0.00003 -0.00008 1.12565 D11 -1.01889 -0.00001 -0.00004 0.00000 -0.00004 -1.01894 D12 -3.08485 0.00001 -0.00003 0.00012 0.00009 -3.08476 D13 -2.96257 0.00000 -0.00006 -0.00003 -0.00010 -2.96266 D14 1.17600 -0.00001 -0.00006 -0.00001 -0.00006 1.17594 D15 -0.88996 0.00002 -0.00004 0.00011 0.00007 -0.88989 D16 -1.04708 0.00000 -0.00007 -0.00003 -0.00010 -1.04719 D17 3.09148 -0.00001 -0.00006 -0.00001 -0.00007 3.09141 D18 1.02552 0.00001 -0.00005 0.00011 0.00006 1.02559 D19 -0.92930 0.00001 0.00008 0.00025 0.00033 -0.92897 D20 -2.98887 0.00000 0.00007 0.00016 0.00023 -2.98864 D21 1.29590 0.00000 0.00007 0.00018 0.00026 1.29616 D22 0.97622 0.00000 0.00013 0.00031 0.00043 0.97666 D23 -1.04690 0.00000 0.00012 0.00036 0.00047 -1.04642 D24 3.09659 0.00000 0.00012 0.00032 0.00044 3.09704 D25 -1.15712 0.00000 0.00013 0.00030 0.00043 -1.15669 D26 3.10294 0.00000 0.00012 0.00035 0.00047 3.10341 D27 0.96325 0.00000 0.00013 0.00031 0.00044 0.96369 D28 3.07606 0.00001 0.00012 0.00039 0.00051 3.07658 D29 1.05294 0.00001 0.00011 0.00045 0.00055 1.05350 D30 -1.08675 0.00001 0.00012 0.00041 0.00052 -1.08623 D31 -1.59915 0.00000 0.00006 0.00034 0.00040 -1.59875 D32 0.48214 0.00001 0.00008 0.00050 0.00058 0.48272 D33 2.55464 0.00000 0.00009 0.00038 0.00047 2.55511 D34 1.04406 0.00000 0.00005 0.00028 0.00032 1.04438 D35 -3.13819 0.00000 0.00004 0.00030 0.00035 -3.13785 D36 -1.04975 0.00000 0.00004 0.00029 0.00033 -1.04942 D37 -3.13018 0.00000 0.00002 0.00028 0.00030 -3.12988 D38 -1.02925 0.00000 0.00002 0.00031 0.00033 -1.02892 D39 1.05919 0.00000 0.00002 0.00030 0.00031 1.05950 D40 -1.08134 0.00000 0.00004 0.00025 0.00029 -1.08105 D41 1.01959 0.00000 0.00004 0.00027 0.00031 1.01990 D42 3.10803 0.00000 0.00004 0.00026 0.00030 3.10833 D43 1.55884 0.00002 0.00017 0.00052 0.00070 1.55954 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-4.060821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5132 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.529 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4642 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5237 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4234 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0908 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3024 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9644 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4198 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9931 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6177 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.2548 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.108 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8875 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9104 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.25 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.4229 -DE/DX = 0.0 ! ! A9 A(1,5,16) 110.2477 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.684 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.5344 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.7752 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.218 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.4578 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.8098 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3638 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.4077 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.4807 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.4467 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.8127 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.6556 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8827 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5951 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.265 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0282 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5717 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7977 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4088 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9655 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9586 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.6329 -DE/DX = 0.0 ! ! A32 A(7,19,20) 110.0434 -DE/DX = 0.0 ! ! A33 A(18,20,19) 102.5149 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -172.7302 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -48.2991 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 75.4234 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -51.9286 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 72.5024 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -163.7751 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 66.924 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -168.645 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -44.9225 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 64.4994 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -58.3782 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -176.749 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -169.7426 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.3798 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -50.991 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -59.9935 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.1289 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 58.7581 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -53.2448 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -171.2499 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 74.2496 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 55.9335 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -59.9827 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 177.4218 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -66.2983 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 177.7855 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 55.19 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 176.2455 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 60.3293 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -62.2662 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -91.6247 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 27.6249 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 146.3702 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8202 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -179.8053 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -60.1465 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.3462 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.9717 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 60.6871 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.9563 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 58.4182 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 178.077 -DE/DX = 0.0 ! ! D43 D(7,19,20,18) 89.3148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192989 -2.008340 0.004902 2 1 0 1.160456 -2.021990 1.092590 3 1 0 0.514676 -2.767364 -0.379193 4 1 0 2.201833 -2.262543 -0.315869 5 6 0 0.806371 -0.650006 -0.538465 6 1 0 0.714723 -0.670398 -1.625050 7 6 0 -0.469634 -0.046793 0.049462 8 1 0 -0.318353 0.147222 1.114103 9 6 0 -1.685750 -0.940792 -0.159002 10 1 0 -1.469972 -1.921251 0.265784 11 1 0 -1.836845 -1.085928 -1.232019 12 6 0 -2.946701 -0.373997 0.479260 13 1 0 -3.190389 0.601124 0.063146 14 1 0 -3.792486 -1.040081 0.313009 15 1 0 -2.816975 -0.257428 1.556069 16 8 0 1.904895 0.300522 -0.355091 17 8 0 2.321167 0.353610 0.877808 18 1 0 0.706549 2.325035 -0.290226 19 8 0 -0.760996 1.188150 -0.595492 20 8 0 -0.165224 2.261843 0.117328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088260 0.000000 3 H 1.088005 1.771655 0.000000 4 H 1.088706 1.768074 1.762201 0.000000 5 C 1.513205 2.160568 2.143281 2.144093 0.000000 6 H 2.162307 3.067743 2.447334 2.541727 1.090634 7 C 2.571763 2.765269 2.924742 3.489949 1.528958 8 H 2.856733 2.625418 3.379153 3.768703 2.152105 9 C 3.074680 3.291863 2.868226 4.109128 2.537561 10 H 2.677126 2.759150 2.251828 3.733222 2.728482 11 H 3.400104 3.906895 3.013999 4.305191 2.767242 12 C 4.475837 4.467750 4.294913 5.541320 3.898396 13 H 5.101636 5.183660 5.026915 6.117212 4.230998 14 H 5.087968 5.109162 4.691939 6.149940 4.693256 15 H 4.642372 4.375894 4.598360 5.719534 4.203549 16 O 2.442795 2.836200 3.368265 2.580506 1.464202 17 O 2.759267 2.652707 3.818892 2.878083 2.303841 18 H 4.370567 4.584194 5.096789 4.825184 2.987049 19 O 3.794216 4.104460 4.161756 4.556734 2.416342 20 O 4.482392 4.589094 5.099187 5.124517 3.138937 6 7 8 9 10 6 H 0.000000 7 C 2.143729 0.000000 8 H 3.039524 1.092697 0.000000 9 C 2.825718 1.523690 2.162023 0.000000 10 H 3.148457 2.135665 2.514846 1.090093 0.000000 11 H 2.614888 2.142723 3.054629 1.093279 1.753789 12 C 4.233438 2.535281 2.753707 1.522706 2.149487 13 H 4.440346 2.796872 3.091784 2.165824 3.059946 14 H 4.920130 3.478136 3.757798 2.161248 2.484505 15 H 4.771054 2.797184 2.569472 2.165208 2.499512 16 O 1.992985 2.433655 2.669244 3.804214 4.087969 17 O 3.145402 2.938545 2.658101 4.336570 4.463440 18 H 3.279396 2.669150 2.786653 4.050425 4.803888 19 O 2.586877 1.423355 2.049921 2.361798 3.303455 20 O 3.522531 2.329607 2.342782 3.556013 4.384368 11 12 13 14 15 11 H 0.000000 12 C 2.160347 0.000000 13 H 2.521046 1.087840 0.000000 14 H 2.492739 1.089340 1.765929 0.000000 15 H 3.069283 1.090841 1.762205 1.763340 0.000000 16 O 4.085568 4.968813 5.121250 5.890987 5.124441 17 O 4.879826 5.332793 5.576933 6.295882 5.218612 18 H 4.357808 4.606855 4.275847 5.650595 4.742693 19 O 2.595004 2.893562 2.584638 3.870442 3.308468 20 O 3.977766 3.849059 3.451456 4.908974 3.930455 16 17 18 19 20 16 O 0.000000 17 O 1.302360 0.000000 18 H 2.353486 2.803179 0.000000 19 O 2.820044 3.516645 1.881325 0.000000 20 O 2.890563 3.225185 0.964407 1.419814 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 6 0 1.206731 -1.999594 0.013375 2 1 0 1.171519 -2.010917 1.101005 3 1 0 0.532824 -2.762550 -0.370686 4 1 0 2.217518 -2.249962 -0.304280 5 6 0 0.815353 -0.644263 -0.534066 6 1 0 0.726538 -0.667541 -1.620829 7 6 0 -0.464840 -0.045490 0.049275 8 1 0 -0.317122 0.151628 1.113845 9 6 0 -1.676377 -0.945452 -0.160197 10 1 0 -1.457245 -1.923956 0.267370 11 1 0 -1.824109 -1.093710 -1.233255 12 6 0 -2.941480 -0.382914 0.473600 13 1 0 -3.188520 0.590146 0.054646 14 1 0 -3.783827 -1.053192 0.306749 15 1 0 -2.814996 -0.263309 1.550461 16 8 0 1.909108 0.311638 -0.350109 17 8 0 2.322027 0.369413 0.883706 18 1 0 0.701471 2.330853 -0.292882 19 8 0 -0.760150 1.186652 -0.599231 20 8 0 -0.171032 2.264647 0.112626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162899 1.2581054 0.8900043 ********************************************************************** 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 -- -19.38199 -19.33145 -19.31711 -19.30976 -10.36551 Alpha occ. eigenvalues -- -10.35474 -10.30098 -10.29891 -10.27866 -1.31677 Alpha occ. eigenvalues -- -1.24037 -1.03112 -0.99155 -0.89809 -0.86283 Alpha occ. eigenvalues -- -0.79254 -0.72623 -0.69100 -0.65197 -0.62339 Alpha occ. eigenvalues -- -0.61437 -0.59751 -0.56593 -0.55035 -0.53890 Alpha occ. eigenvalues -- -0.51786 -0.50063 -0.49645 -0.48565 -0.46634 Alpha occ. eigenvalues -- -0.44828 -0.43982 -0.43170 -0.38818 -0.38539 Alpha occ. eigenvalues -- -0.37527 -0.35639 Alpha virt. eigenvalues -- 0.02686 0.03418 0.03803 0.04279 0.05317 Alpha virt. eigenvalues -- 0.05641 0.05762 0.06115 0.06731 0.07992 Alpha virt. eigenvalues -- 0.08186 0.09970 0.10282 0.11003 0.11134 Alpha virt. eigenvalues -- 0.11488 0.11675 0.12190 0.12543 0.12939 Alpha virt. eigenvalues -- 0.13396 0.13497 0.14458 0.15112 0.15191 Alpha virt. eigenvalues -- 0.15493 0.16101 0.16534 0.17142 0.17522 Alpha virt. eigenvalues -- 0.18137 0.18741 0.19788 0.20370 0.20747 Alpha virt. eigenvalues -- 0.20927 0.21468 0.22092 0.22627 0.23007 Alpha virt. eigenvalues -- 0.23459 0.23825 0.24332 0.24874 0.25244 Alpha virt. eigenvalues -- 0.25612 0.25962 0.26591 0.27119 0.28141 Alpha virt. eigenvalues -- 0.28464 0.29033 0.29695 0.30026 0.30445 Alpha virt. eigenvalues -- 0.30655 0.31780 0.32252 0.32281 0.32550 Alpha virt. eigenvalues -- 0.34077 0.34151 0.34596 0.35127 0.36044 Alpha virt. eigenvalues -- 0.36417 0.36955 0.37029 0.37832 0.37975 Alpha virt. eigenvalues -- 0.38432 0.38642 0.38883 0.39379 0.39795 Alpha virt. eigenvalues -- 0.40270 0.41583 0.41851 0.42299 0.43008 Alpha virt. eigenvalues -- 0.43226 0.43289 0.44080 0.44373 0.44500 Alpha virt. eigenvalues -- 0.45006 0.45354 0.46272 0.46710 0.46951 Alpha virt. eigenvalues -- 0.47651 0.48310 0.48736 0.49771 0.49913 Alpha virt. eigenvalues -- 0.50223 0.51043 0.51646 0.52275 0.52477 Alpha virt. eigenvalues -- 0.53127 0.53854 0.54756 0.55132 0.55714 Alpha virt. eigenvalues -- 0.56100 0.56400 0.57314 0.58029 0.58377 Alpha virt. eigenvalues -- 0.59156 0.59738 0.60119 0.60850 0.61296 Alpha virt. eigenvalues -- 0.62330 0.62726 0.63016 0.63929 0.64841 Alpha virt. eigenvalues -- 0.65730 0.66425 0.67389 0.68320 0.68645 Alpha virt. eigenvalues -- 0.69140 0.70511 0.71528 0.71757 0.73079 Alpha virt. eigenvalues -- 0.73684 0.75202 0.75640 0.76283 0.76999 Alpha virt. eigenvalues -- 0.77806 0.78012 0.79086 0.79378 0.80022 Alpha virt. eigenvalues -- 0.80466 0.80984 0.81733 0.82695 0.83233 Alpha virt. eigenvalues -- 0.83838 0.84431 0.84783 0.85247 0.86337 Alpha virt. eigenvalues -- 0.87158 0.87445 0.87879 0.88365 0.89046 Alpha virt. eigenvalues -- 0.89702 0.90416 0.90702 0.91642 0.92993 Alpha virt. eigenvalues -- 0.93057 0.93595 0.93809 0.94488 0.95030 Alpha virt. eigenvalues -- 0.95506 0.96308 0.96690 0.97459 0.98208 Alpha virt. eigenvalues -- 0.98974 0.99167 1.00451 1.01013 1.01173 Alpha virt. eigenvalues -- 1.02032 1.02800 1.02960 1.04369 1.04705 Alpha virt. eigenvalues -- 1.05132 1.05946 1.06866 1.08055 1.08202 Alpha virt. eigenvalues -- 1.08839 1.09540 1.09700 1.10283 1.11411 Alpha virt. eigenvalues -- 1.12170 1.12509 1.12776 1.14053 1.14926 Alpha virt. eigenvalues -- 1.14944 1.16423 1.16989 1.18128 1.18904 Alpha virt. eigenvalues -- 1.19135 1.20374 1.20861 1.21170 1.22332 Alpha virt. eigenvalues -- 1.23111 1.23764 1.24585 1.25230 1.25784 Alpha virt. eigenvalues -- 1.27104 1.27438 1.27680 1.28550 1.29790 Alpha virt. eigenvalues -- 1.31275 1.32478 1.32638 1.33068 1.35231 Alpha virt. eigenvalues -- 1.35557 1.36306 1.36813 1.36947 1.37965 Alpha virt. eigenvalues -- 1.38523 1.39400 1.40136 1.40732 1.42613 Alpha virt. eigenvalues -- 1.43343 1.44402 1.44793 1.45252 1.46177 Alpha virt. eigenvalues -- 1.47895 1.48839 1.49901 1.50736 1.51618 Alpha virt. eigenvalues -- 1.51784 1.52628 1.53572 1.53735 1.54779 Alpha virt. eigenvalues -- 1.54968 1.55780 1.56058 1.56805 1.57554 Alpha virt. eigenvalues -- 1.58589 1.59073 1.59407 1.60268 1.60878 Alpha virt. eigenvalues -- 1.61297 1.62426 1.62665 1.63862 1.65969 Alpha virt. eigenvalues -- 1.66283 1.67654 1.68315 1.68769 1.69001 Alpha virt. eigenvalues -- 1.69695 1.70466 1.71099 1.72221 1.73240 Alpha virt. eigenvalues -- 1.73449 1.74395 1.74726 1.75966 1.77006 Alpha virt. eigenvalues -- 1.77747 1.77939 1.79228 1.80872 1.81085 Alpha virt. eigenvalues -- 1.82122 1.82847 1.83925 1.84503 1.85600 Alpha virt. eigenvalues -- 1.85702 1.87241 1.87741 1.89297 1.89656 Alpha virt. eigenvalues -- 1.90400 1.91694 1.93187 1.93905 1.94986 Alpha virt. eigenvalues -- 1.96284 1.97213 1.97445 1.98450 1.99866 Alpha virt. eigenvalues -- 2.00504 2.02467 2.03834 2.04461 2.05663 Alpha virt. eigenvalues -- 2.06161 2.07786 2.08027 2.09933 2.10612 Alpha virt. eigenvalues -- 2.11154 2.13237 2.13751 2.14031 2.14526 Alpha virt. eigenvalues -- 2.15774 2.16578 2.17253 2.17703 2.18615 Alpha virt. eigenvalues -- 2.20159 2.21197 2.22136 2.23180 2.25004 Alpha virt. eigenvalues -- 2.26041 2.27377 2.28177 2.29178 2.30339 Alpha virt. eigenvalues -- 2.31088 2.33151 2.33807 2.34314 2.35694 Alpha virt. eigenvalues -- 2.36537 2.38267 2.39278 2.39797 2.42297 Alpha virt. eigenvalues -- 2.44132 2.46142 2.47730 2.48334 2.49320 Alpha virt. eigenvalues -- 2.50036 2.52447 2.54226 2.54439 2.57712 Alpha virt. eigenvalues -- 2.58438 2.60587 2.62675 2.63608 2.64715 Alpha virt. eigenvalues -- 2.67886 2.69334 2.69614 2.72114 2.74299 Alpha virt. eigenvalues -- 2.75630 2.78490 2.79687 2.81489 2.82757 Alpha virt. eigenvalues -- 2.83833 2.85818 2.87191 2.89724 2.90326 Alpha virt. eigenvalues -- 2.92674 2.94721 2.96031 2.98099 3.00434 Alpha virt. eigenvalues -- 3.02670 3.04512 3.07279 3.08289 3.10971 Alpha virt. eigenvalues -- 3.11417 3.15687 3.17101 3.19538 3.20383 Alpha virt. eigenvalues -- 3.23412 3.24367 3.25297 3.25882 3.27339 Alpha virt. eigenvalues -- 3.28733 3.30020 3.32148 3.32986 3.35107 Alpha virt. eigenvalues -- 3.36434 3.39153 3.41323 3.41889 3.42870 Alpha virt. eigenvalues -- 3.43076 3.45053 3.46384 3.47051 3.49005 Alpha virt. eigenvalues -- 3.49512 3.50771 3.52192 3.53492 3.54237 Alpha virt. eigenvalues -- 3.55304 3.58014 3.59496 3.59934 3.61494 Alpha virt. eigenvalues -- 3.62571 3.64272 3.65142 3.65580 3.68908 Alpha virt. eigenvalues -- 3.68969 3.71011 3.71389 3.72423 3.73869 Alpha virt. eigenvalues -- 3.74193 3.75842 3.76901 3.77404 3.79530 Alpha virt. eigenvalues -- 3.80391 3.81291 3.82913 3.83737 3.87286 Alpha virt. eigenvalues -- 3.87635 3.88268 3.89715 3.93586 3.94784 Alpha virt. eigenvalues -- 3.96602 3.97602 3.98218 3.99101 4.02699 Alpha virt. eigenvalues -- 4.03309 4.04278 4.05059 4.05476 4.06165 Alpha virt. eigenvalues -- 4.06235 4.08516 4.09306 4.11425 4.12159 Alpha virt. eigenvalues -- 4.13074 4.13892 4.16392 4.17430 4.18314 Alpha virt. eigenvalues -- 4.19560 4.21795 4.22919 4.24734 4.26800 Alpha virt. eigenvalues -- 4.28360 4.29438 4.30727 4.32625 4.34428 Alpha virt. eigenvalues -- 4.35203 4.37858 4.38999 4.40416 4.41110 Alpha virt. eigenvalues -- 4.44335 4.45390 4.45686 4.48364 4.50620 Alpha virt. eigenvalues -- 4.51485 4.53611 4.54983 4.55976 4.57311 Alpha virt. eigenvalues -- 4.58130 4.60273 4.61087 4.62150 4.63234 Alpha virt. eigenvalues -- 4.63648 4.65282 4.66010 4.67841 4.71510 Alpha virt. eigenvalues -- 4.72021 4.73731 4.75416 4.78597 4.81661 Alpha virt. eigenvalues -- 4.83650 4.84215 4.87414 4.87681 4.89500 Alpha virt. eigenvalues -- 4.89801 4.91177 4.94004 4.94750 4.95588 Alpha virt. eigenvalues -- 4.97335 5.00297 5.00474 5.01651 5.04107 Alpha virt. eigenvalues -- 5.04821 5.08685 5.09658 5.10490 5.11502 Alpha virt. eigenvalues -- 5.13598 5.15818 5.16528 5.18309 5.19580 Alpha virt. eigenvalues -- 5.20056 5.21136 5.22835 5.24323 5.25054 Alpha virt. eigenvalues -- 5.28749 5.31795 5.32537 5.33296 5.35764 Alpha virt. eigenvalues -- 5.38688 5.41377 5.43213 5.44313 5.47274 Alpha virt. eigenvalues -- 5.50469 5.51821 5.54338 5.56790 5.58693 Alpha virt. eigenvalues -- 5.61763 5.63008 5.68615 5.70239 5.71980 Alpha virt. eigenvalues -- 5.76857 5.77976 5.81169 5.84416 5.88968 Alpha virt. eigenvalues -- 5.90991 5.94241 5.94605 5.97080 5.97436 Alpha virt. eigenvalues -- 6.00329 6.02698 6.03697 6.07112 6.08626 Alpha virt. eigenvalues -- 6.18562 6.21750 6.24250 6.26961 6.28648 Alpha virt. eigenvalues -- 6.30380 6.35110 6.36277 6.37782 6.46823 Alpha virt. eigenvalues -- 6.49251 6.50245 6.52016 6.52976 6.54635 Alpha virt. eigenvalues -- 6.56847 6.58901 6.62314 6.62834 6.64660 Alpha virt. eigenvalues -- 6.67491 6.68842 6.70334 6.74106 6.76737 Alpha virt. eigenvalues -- 6.81745 6.82276 6.83043 6.91964 6.93615 Alpha virt. eigenvalues -- 6.94663 6.97738 6.98747 7.02571 7.04574 Alpha virt. eigenvalues -- 7.06823 7.09711 7.13535 7.15072 7.18987 Alpha virt. eigenvalues -- 7.20841 7.23814 7.27104 7.29434 7.37676 Alpha virt. eigenvalues -- 7.41443 7.46303 7.48414 7.64646 7.76768 Alpha virt. eigenvalues -- 7.80725 7.86360 7.97104 8.22010 8.28029 Alpha virt. eigenvalues -- 8.37007 13.55393 15.29922 15.61924 15.67956 Alpha virt. eigenvalues -- 17.38143 17.49577 17.73837 18.14900 19.20783 Beta occ. eigenvalues -- -19.37336 -19.31712 -19.31448 -19.30973 -10.36584 Beta occ. eigenvalues -- -10.35445 -10.30099 -10.29875 -10.27864 -1.28878 Beta occ. eigenvalues -- -1.23999 -1.02900 -0.96465 -0.89294 -0.85534 Beta occ. eigenvalues -- -0.79084 -0.72014 -0.68690 -0.65092 -0.61168 Beta occ. eigenvalues -- -0.59831 -0.58069 -0.55468 -0.54288 -0.51877 Beta occ. eigenvalues -- -0.51424 -0.49740 -0.48532 -0.48172 -0.46230 Beta occ. eigenvalues -- -0.44383 -0.43815 -0.43117 -0.38355 -0.36825 Beta occ. eigenvalues -- -0.35484 Beta virt. eigenvalues -- -0.04143 0.02698 0.03423 0.03829 0.04279 Beta virt. eigenvalues -- 0.05342 0.05643 0.05779 0.06135 0.06764 Beta virt. eigenvalues -- 0.08001 0.08227 0.09990 0.10298 0.11073 Beta virt. eigenvalues -- 0.11209 0.11515 0.11697 0.12231 0.12608 Beta virt. eigenvalues -- 0.12958 0.13418 0.13633 0.14517 0.15132 Beta virt. eigenvalues -- 0.15214 0.15548 0.16140 0.16550 0.17416 Beta virt. eigenvalues -- 0.17606 0.18216 0.18924 0.19801 0.20409 Beta virt. eigenvalues -- 0.20776 0.21007 0.21663 0.22211 0.22841 Beta virt. eigenvalues -- 0.23381 0.23528 0.23940 0.24462 0.24956 Beta virt. eigenvalues -- 0.25307 0.25721 0.26010 0.26643 0.27317 Beta virt. eigenvalues -- 0.28172 0.28556 0.29287 0.29831 0.30152 Beta virt. eigenvalues -- 0.30544 0.30697 0.31804 0.32269 0.32318 Beta virt. eigenvalues -- 0.32626 0.34113 0.34200 0.34617 0.35150 Beta virt. eigenvalues -- 0.36079 0.36456 0.37010 0.37069 0.37868 Beta virt. eigenvalues -- 0.37997 0.38440 0.38706 0.38905 0.39407 Beta virt. eigenvalues -- 0.39841 0.40299 0.41595 0.41883 0.42346 Beta virt. eigenvalues -- 0.43074 0.43281 0.43358 0.44094 0.44397 Beta virt. eigenvalues -- 0.44522 0.45017 0.45406 0.46302 0.46739 Beta virt. eigenvalues -- 0.46968 0.47664 0.48343 0.48739 0.49778 Beta virt. eigenvalues -- 0.49946 0.50262 0.51060 0.51657 0.52306 Beta virt. eigenvalues -- 0.52502 0.53138 0.53889 0.54798 0.55148 Beta virt. eigenvalues -- 0.55733 0.56127 0.56420 0.57427 0.58096 Beta virt. eigenvalues -- 0.58413 0.59277 0.59772 0.60148 0.60916 Beta virt. eigenvalues -- 0.61338 0.62346 0.62768 0.63124 0.63965 Beta virt. eigenvalues -- 0.64934 0.65721 0.66444 0.67500 0.68342 Beta virt. eigenvalues -- 0.68695 0.69170 0.70537 0.71551 0.71765 Beta virt. eigenvalues -- 0.73107 0.73858 0.75277 0.75683 0.76314 Beta virt. eigenvalues -- 0.77030 0.77852 0.78089 0.79130 0.79417 Beta virt. eigenvalues -- 0.80064 0.80517 0.81055 0.82092 0.82874 Beta virt. eigenvalues -- 0.83312 0.83966 0.84481 0.84913 0.85316 Beta virt. eigenvalues -- 0.86392 0.87218 0.87657 0.87916 0.88388 Beta virt. eigenvalues -- 0.89105 0.89820 0.90438 0.90830 0.91735 Beta virt. eigenvalues -- 0.93026 0.93215 0.93611 0.93872 0.94616 Beta virt. eigenvalues -- 0.95057 0.95593 0.96435 0.96722 0.97535 Beta virt. eigenvalues -- 0.98312 0.99001 0.99339 1.00498 1.01037 Beta virt. eigenvalues -- 1.01206 1.02054 1.02941 1.03041 1.04447 Beta virt. eigenvalues -- 1.04763 1.05173 1.05995 1.07012 1.08125 Beta virt. eigenvalues -- 1.08261 1.08919 1.09556 1.09726 1.10303 Beta virt. eigenvalues -- 1.11435 1.12238 1.12567 1.12853 1.14224 Beta virt. eigenvalues -- 1.14956 1.14994 1.16472 1.17102 1.18157 Beta virt. eigenvalues -- 1.18930 1.19199 1.20418 1.20868 1.21325 Beta virt. eigenvalues -- 1.22383 1.23152 1.23773 1.24600 1.25293 Beta virt. eigenvalues -- 1.25797 1.27200 1.27491 1.27734 1.28575 Beta virt. eigenvalues -- 1.29821 1.31354 1.32561 1.32663 1.33096 Beta virt. eigenvalues -- 1.35305 1.35765 1.36375 1.36905 1.36990 Beta virt. eigenvalues -- 1.37992 1.38601 1.39564 1.40249 1.40800 Beta virt. eigenvalues -- 1.42783 1.43402 1.44463 1.44830 1.45438 Beta virt. eigenvalues -- 1.46294 1.48002 1.48950 1.49910 1.50775 Beta virt. eigenvalues -- 1.51691 1.51825 1.52757 1.53599 1.53816 Beta virt. eigenvalues -- 1.54850 1.55107 1.55845 1.56090 1.56841 Beta virt. eigenvalues -- 1.57600 1.58766 1.59150 1.59496 1.60312 Beta virt. eigenvalues -- 1.60955 1.61326 1.62526 1.62743 1.63917 Beta virt. eigenvalues -- 1.66180 1.66379 1.67739 1.68343 1.68827 Beta virt. eigenvalues -- 1.69062 1.69754 1.70545 1.71136 1.72294 Beta virt. eigenvalues -- 1.73272 1.73500 1.74424 1.74826 1.76012 Beta virt. eigenvalues -- 1.77042 1.77790 1.77980 1.79313 1.80987 Beta virt. eigenvalues -- 1.81198 1.82186 1.82929 1.84039 1.84550 Beta virt. eigenvalues -- 1.85698 1.85793 1.87408 1.87851 1.89426 Beta virt. eigenvalues -- 1.89715 1.90514 1.91763 1.93300 1.94049 Beta virt. eigenvalues -- 1.95053 1.96384 1.97312 1.97613 1.98588 Beta virt. eigenvalues -- 2.00013 2.00906 2.02585 2.03940 2.04659 Beta virt. eigenvalues -- 2.05978 2.06337 2.07973 2.08276 2.10550 Beta virt. eigenvalues -- 2.10782 2.11216 2.13394 2.14073 2.14462 Beta virt. eigenvalues -- 2.15032 2.15836 2.16726 2.17379 2.18367 Beta virt. eigenvalues -- 2.18723 2.20323 2.21303 2.22502 2.23458 Beta virt. eigenvalues -- 2.25342 2.26616 2.27656 2.28526 2.29557 Beta virt. eigenvalues -- 2.30435 2.31223 2.33461 2.33945 2.35158 Beta virt. eigenvalues -- 2.36000 2.36914 2.38549 2.39529 2.40246 Beta virt. eigenvalues -- 2.42449 2.44272 2.46354 2.48032 2.48620 Beta virt. eigenvalues -- 2.49619 2.50188 2.52676 2.54457 2.54685 Beta virt. eigenvalues -- 2.57981 2.58814 2.61119 2.63032 2.63756 Beta virt. eigenvalues -- 2.65012 2.68105 2.69554 2.69783 2.72304 Beta virt. eigenvalues -- 2.74441 2.75930 2.78882 2.79905 2.81612 Beta virt. eigenvalues -- 2.83244 2.84041 2.86031 2.87399 2.90079 Beta virt. eigenvalues -- 2.90583 2.93004 2.94941 2.96330 2.98319 Beta virt. eigenvalues -- 3.00576 3.03023 3.04675 3.07423 3.08540 Beta virt. eigenvalues -- 3.11110 3.11771 3.15791 3.17182 3.19620 Beta virt. eigenvalues -- 3.20779 3.23482 3.24824 3.25377 3.26054 Beta virt. eigenvalues -- 3.27444 3.28960 3.30607 3.32391 3.33189 Beta virt. eigenvalues -- 3.35171 3.36575 3.39234 3.41524 3.42029 Beta virt. eigenvalues -- 3.42987 3.43155 3.45091 3.46547 3.47205 Beta virt. eigenvalues -- 3.49118 3.49579 3.50830 3.52247 3.53754 Beta virt. eigenvalues -- 3.54332 3.55393 3.58231 3.59554 3.60060 Beta virt. eigenvalues -- 3.61612 3.62626 3.64363 3.65221 3.65644 Beta virt. eigenvalues -- 3.68979 3.69022 3.71045 3.71441 3.72475 Beta virt. eigenvalues -- 3.73900 3.74243 3.75905 3.76935 3.77486 Beta virt. eigenvalues -- 3.79575 3.80425 3.81351 3.82950 3.83768 Beta virt. eigenvalues -- 3.87342 3.87736 3.88333 3.89774 3.93684 Beta virt. eigenvalues -- 3.94882 3.96659 3.97662 3.98252 3.99197 Beta virt. eigenvalues -- 4.02739 4.03393 4.04363 4.05116 4.05578 Beta virt. eigenvalues -- 4.06200 4.06271 4.08571 4.09346 4.11577 Beta virt. eigenvalues -- 4.12282 4.13220 4.14075 4.16510 4.17512 Beta virt. eigenvalues -- 4.18398 4.19634 4.21911 4.22991 4.24823 Beta virt. eigenvalues -- 4.26905 4.28487 4.29995 4.30851 4.32655 Beta virt. eigenvalues -- 4.34573 4.35636 4.38000 4.39333 4.40504 Beta virt. eigenvalues -- 4.41172 4.44397 4.45513 4.46048 4.48529 Beta virt. eigenvalues -- 4.50761 4.51519 4.54044 4.55181 4.56256 Beta virt. eigenvalues -- 4.57452 4.58228 4.61148 4.61162 4.62202 Beta virt. eigenvalues -- 4.63385 4.64255 4.65931 4.66652 4.68022 Beta virt. eigenvalues -- 4.71722 4.72242 4.74292 4.75575 4.78769 Beta virt. eigenvalues -- 4.81819 4.83851 4.84295 4.87629 4.88278 Beta virt. eigenvalues -- 4.89714 4.90095 4.91213 4.94049 4.94830 Beta virt. eigenvalues -- 4.95642 4.97471 5.00336 5.00535 5.01705 Beta virt. eigenvalues -- 5.04160 5.04888 5.08702 5.09968 5.10509 Beta virt. eigenvalues -- 5.11526 5.13662 5.15886 5.16586 5.18344 Beta virt. eigenvalues -- 5.19622 5.20323 5.21186 5.22899 5.24348 Beta virt. eigenvalues -- 5.25082 5.28883 5.31814 5.32593 5.33357 Beta virt. eigenvalues -- 5.35808 5.38759 5.41427 5.43255 5.44351 Beta virt. eigenvalues -- 5.47310 5.50508 5.51862 5.54379 5.56894 Beta virt. eigenvalues -- 5.58724 5.61832 5.63145 5.68793 5.70347 Beta virt. eigenvalues -- 5.72283 5.77042 5.78005 5.81239 5.84988 Beta virt. eigenvalues -- 5.89116 5.91086 5.94302 5.95667 5.97643 Beta virt. eigenvalues -- 5.97918 6.00574 6.03568 6.04431 6.07374 Beta virt. eigenvalues -- 6.09380 6.18834 6.22656 6.26449 6.27536 Beta virt. eigenvalues -- 6.30270 6.32438 6.36567 6.37350 6.38223 Beta virt. eigenvalues -- 6.47612 6.49955 6.52062 6.52559 6.53152 Beta virt. eigenvalues -- 6.54997 6.57249 6.60039 6.63100 6.64070 Beta virt. eigenvalues -- 6.65560 6.68677 6.69426 6.71606 6.75400 Beta virt. eigenvalues -- 6.78024 6.83095 6.86392 6.87018 6.92733 Beta virt. eigenvalues -- 6.93808 6.95372 6.98519 7.00559 7.04294 Beta virt. eigenvalues -- 7.05317 7.07523 7.10753 7.13880 7.17893 Beta virt. eigenvalues -- 7.21322 7.21565 7.25228 7.28469 7.30569 Beta virt. eigenvalues -- 7.38189 7.42453 7.46495 7.51091 7.64703 Beta virt. eigenvalues -- 7.77169 7.81119 7.86682 7.98384 8.22035 Beta virt. eigenvalues -- 8.29018 8.37084 13.58233 15.29935 15.63228 Beta virt. eigenvalues -- 15.67955 17.38149 17.49578 17.73866 18.14911 Beta virt. eigenvalues -- 19.20809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.182216 0.285137 0.346418 0.552768 -0.283578 -0.215174 2 H 0.285137 0.431590 -0.012668 -0.034811 0.023929 0.029206 3 H 0.346418 -0.012668 0.369445 -0.007391 0.001254 0.000372 4 H 0.552768 -0.034811 -0.007391 0.463321 -0.089483 -0.062324 5 C -0.283578 0.023929 0.001254 -0.089483 6.200699 0.445888 6 H -0.215174 0.029206 0.000372 -0.062324 0.445888 0.771430 7 C 0.135244 -0.010915 -0.011610 0.026695 -0.240157 -0.207943 8 H -0.042319 -0.033196 0.001256 -0.000080 -0.043907 -0.010813 9 C -0.003680 -0.005401 0.004145 0.007405 0.018876 -0.052693 10 H -0.016430 -0.001916 -0.007778 -0.001148 0.024081 0.009688 11 H 0.018581 -0.005288 0.004530 0.003330 -0.091319 -0.053337 12 C 0.001341 0.002215 -0.002104 -0.000081 -0.028101 0.003717 13 H -0.000076 0.000087 -0.000186 0.000027 0.002785 0.001169 14 H 0.001338 -0.000013 -0.000114 0.000124 -0.003778 -0.001048 15 H -0.000005 0.001128 -0.000329 -0.000099 0.002492 0.001058 16 O 0.053271 -0.003555 0.001341 -0.006778 -0.224740 -0.031002 17 O -0.004162 0.047736 0.001923 -0.014546 -0.083777 0.002945 18 H -0.000817 -0.000321 0.000108 -0.000115 -0.011130 -0.000164 19 O 0.001714 0.002461 0.001370 -0.003390 0.050412 0.076742 20 O 0.005101 -0.000147 0.000992 0.000301 -0.027722 -0.005843 7 8 9 10 11 12 1 C 0.135244 -0.042319 -0.003680 -0.016430 0.018581 0.001341 2 H -0.010915 -0.033196 -0.005401 -0.001916 -0.005288 0.002215 3 H -0.011610 0.001256 0.004145 -0.007778 0.004530 -0.002104 4 H 0.026695 -0.000080 0.007405 -0.001148 0.003330 -0.000081 5 C -0.240157 -0.043907 0.018876 0.024081 -0.091319 -0.028101 6 H -0.207943 -0.010813 -0.052693 0.009688 -0.053337 0.003717 7 C 5.586238 0.246569 -0.185693 -0.025589 -0.004395 0.028333 8 H 0.246569 0.697822 -0.084443 0.010172 0.010235 -0.035587 9 C -0.185693 -0.084443 6.018121 0.394462 0.472524 -0.024563 10 H -0.025589 0.010172 0.394462 0.391552 -0.027270 -0.029951 11 H -0.004395 0.010235 0.472524 -0.027270 0.477936 -0.028334 12 C 0.028333 -0.035587 -0.024563 -0.029951 -0.028334 5.939451 13 H -0.003419 -0.006926 -0.000213 0.002387 -0.011824 0.378353 14 H -0.014427 -0.004071 -0.022246 -0.011044 0.006262 0.433427 15 H 0.002288 -0.016519 0.015947 0.000410 -0.004012 0.376664 16 O 0.028556 0.018455 0.010121 -0.000273 0.011975 0.000527 17 O 0.025999 -0.039649 -0.006685 -0.000667 -0.002213 0.002578 18 H 0.005470 0.010948 0.003281 0.000520 -0.000855 -0.002589 19 O -0.144134 -0.106421 0.047964 -0.013130 0.000218 0.011273 20 O -0.066155 -0.019726 -0.005221 0.001467 -0.004330 0.009866 13 14 15 16 17 18 1 C -0.000076 0.001338 -0.000005 0.053271 -0.004162 -0.000817 2 H 0.000087 -0.000013 0.001128 -0.003555 0.047736 -0.000321 3 H -0.000186 -0.000114 -0.000329 0.001341 0.001923 0.000108 4 H 0.000027 0.000124 -0.000099 -0.006778 -0.014546 -0.000115 5 C 0.002785 -0.003778 0.002492 -0.224740 -0.083777 -0.011130 6 H 0.001169 -0.001048 0.001058 -0.031002 0.002945 -0.000164 7 C -0.003419 -0.014427 0.002288 0.028556 0.025999 0.005470 8 H -0.006926 -0.004071 -0.016519 0.018455 -0.039649 0.010948 9 C -0.000213 -0.022246 0.015947 0.010121 -0.006685 0.003281 10 H 0.002387 -0.011044 0.000410 -0.000273 -0.000667 0.000520 11 H -0.011824 0.006262 -0.004012 0.011975 -0.002213 -0.000855 12 C 0.378353 0.433427 0.376664 0.000527 0.002578 -0.002589 13 H 0.344127 -0.008717 0.014613 0.000154 0.000341 0.000101 14 H -0.008717 0.375183 -0.006403 -0.000336 0.000252 0.000038 15 H 0.014613 -0.006403 0.358604 -0.000386 0.000440 -0.000590 16 O 0.000154 -0.000336 -0.000386 8.700670 -0.293613 -0.002375 17 O 0.000341 0.000252 0.000440 -0.293613 8.764784 0.003168 18 H 0.000101 0.000038 -0.000590 -0.002375 0.003168 0.588944 19 O -0.014088 0.006731 0.000689 -0.008214 -0.003139 0.029070 20 O 0.004028 -0.000658 -0.001631 -0.010036 0.008271 0.172855 19 20 1 C 0.001714 0.005101 2 H 0.002461 -0.000147 3 H 0.001370 0.000992 4 H -0.003390 0.000301 5 C 0.050412 -0.027722 6 H 0.076742 -0.005843 7 C -0.144134 -0.066155 8 H -0.106421 -0.019726 9 C 0.047964 -0.005221 10 H -0.013130 0.001467 11 H 0.000218 -0.004330 12 C 0.011273 0.009866 13 H -0.014088 0.004028 14 H 0.006731 -0.000658 15 H 0.000689 -0.001631 16 O -0.008214 -0.010036 17 O -0.003139 0.008271 18 H 0.029070 0.172855 19 O 8.808321 -0.202833 20 O -0.202833 8.518326 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013852 0.002648 -0.002518 -0.000378 -0.004238 -0.001154 2 H 0.002648 -0.000492 -0.000167 -0.000002 0.002822 -0.000950 3 H -0.002518 -0.000167 0.006190 -0.008069 0.006195 0.002263 4 H -0.000378 -0.000002 -0.008069 0.012825 -0.007382 -0.001542 5 C -0.004238 0.002822 0.006195 -0.007382 -0.007065 0.006423 6 H -0.001154 -0.000950 0.002263 -0.001542 0.006423 -0.000113 7 C 0.005621 0.003606 -0.008728 0.006442 -0.005034 -0.004337 8 H -0.001461 -0.002141 0.003308 -0.001837 -0.000529 0.002147 9 C -0.002746 -0.001817 0.001128 -0.000816 -0.008356 -0.002945 10 H -0.000365 -0.000328 0.000136 0.000132 -0.000803 0.000147 11 H 0.000204 -0.000029 -0.000193 0.000021 -0.001907 0.000023 12 C 0.000264 0.000393 -0.001316 0.000606 -0.001653 -0.000897 13 H -0.000104 0.000028 -0.000036 0.000013 0.000332 0.000022 14 H -0.000060 0.000065 -0.000112 0.000059 0.000104 -0.000096 15 H 0.000076 0.000116 -0.000145 0.000061 0.000160 -0.000040 16 O 0.000617 0.000382 -0.001535 0.004526 -0.016471 0.003640 17 O -0.003437 -0.005648 0.002610 -0.008339 0.012892 0.000819 18 H 0.000133 -0.000002 0.000011 0.000002 0.000108 0.000037 19 O -0.000437 -0.000431 0.000706 -0.000481 0.003923 0.000813 20 O 0.000167 -0.000035 -0.000035 0.000076 -0.001890 -0.000294 7 8 9 10 11 12 1 C 0.005621 -0.001461 -0.002746 -0.000365 0.000204 0.000264 2 H 0.003606 -0.002141 -0.001817 -0.000328 -0.000029 0.000393 3 H -0.008728 0.003308 0.001128 0.000136 -0.000193 -0.001316 4 H 0.006442 -0.001837 -0.000816 0.000132 0.000021 0.000606 5 C -0.005034 -0.000529 -0.008356 -0.000803 -0.001907 -0.001653 6 H -0.004337 0.002147 -0.002945 0.000147 0.000023 -0.000897 7 C 0.096098 -0.036690 -0.011480 0.000887 -0.005641 -0.003590 8 H -0.036690 0.046573 -0.011474 0.001323 0.000381 -0.008650 9 C -0.011480 -0.011474 0.025219 -0.000609 0.003779 0.008233 10 H 0.000887 0.001323 -0.000609 0.001401 -0.000133 -0.001095 11 H -0.005641 0.000381 0.003779 -0.000133 0.001738 0.001490 12 C -0.003590 -0.008650 0.008233 -0.001095 0.001490 0.006422 13 H -0.001132 -0.002303 0.002247 -0.000179 -0.000318 0.001061 14 H -0.001917 -0.002292 0.000568 -0.001266 0.000439 0.002032 15 H 0.000768 -0.001312 0.000814 0.000075 -0.000082 -0.000024 16 O -0.014654 0.016578 0.000902 0.000081 0.000193 -0.001280 17 O 0.011134 -0.010438 0.000880 0.000155 0.000039 0.000958 18 H 0.000687 -0.000617 0.000016 -0.000018 0.000004 0.000062 19 O -0.011502 0.009129 -0.003736 0.000617 0.000440 -0.002614 20 O -0.000363 -0.000087 0.001292 0.000112 0.000070 0.000087 13 14 15 16 17 18 1 C -0.000104 -0.000060 0.000076 0.000617 -0.003437 0.000133 2 H 0.000028 0.000065 0.000116 0.000382 -0.005648 -0.000002 3 H -0.000036 -0.000112 -0.000145 -0.001535 0.002610 0.000011 4 H 0.000013 0.000059 0.000061 0.004526 -0.008339 0.000002 5 C 0.000332 0.000104 0.000160 -0.016471 0.012892 0.000108 6 H 0.000022 -0.000096 -0.000040 0.003640 0.000819 0.000037 7 C -0.001132 -0.001917 0.000768 -0.014654 0.011134 0.000687 8 H -0.002303 -0.002292 -0.001312 0.016578 -0.010438 -0.000617 9 C 0.002247 0.000568 0.000814 0.000902 0.000880 0.000016 10 H -0.000179 -0.001266 0.000075 0.000081 0.000155 -0.000018 11 H -0.000318 0.000439 -0.000082 0.000193 0.000039 0.000004 12 C 0.001061 0.002032 -0.000024 -0.001280 0.000958 0.000062 13 H 0.000535 0.000758 -0.000040 -0.000295 0.000107 0.000025 14 H 0.000758 0.002545 -0.000120 -0.000143 0.000084 0.000008 15 H -0.000040 -0.000120 -0.000018 -0.000251 0.000190 0.000017 16 O -0.000295 -0.000143 -0.000251 0.454698 -0.168066 -0.001195 17 O 0.000107 0.000084 0.000190 -0.168066 0.878504 0.000933 18 H 0.000025 0.000008 0.000017 -0.001195 0.000933 -0.000787 19 O -0.000859 -0.000703 -0.000313 0.005286 -0.003284 -0.000043 20 O -0.000077 0.000034 -0.000066 -0.001171 0.002069 -0.000121 19 20 1 C -0.000437 0.000167 2 H -0.000431 -0.000035 3 H 0.000706 -0.000035 4 H -0.000481 0.000076 5 C 0.003923 -0.001890 6 H 0.000813 -0.000294 7 C -0.011502 -0.000363 8 H 0.009129 -0.000087 9 C -0.003736 0.001292 10 H 0.000617 0.000112 11 H 0.000440 0.000070 12 C -0.002614 0.000087 13 H -0.000859 -0.000077 14 H -0.000703 0.000034 15 H -0.000313 -0.000066 16 O 0.005286 -0.001171 17 O -0.003284 0.002069 18 H -0.000043 -0.000121 19 O 0.004465 -0.000983 20 O -0.000983 0.004253 Mulliken charges and spin densities: 1 2 1 C -1.016888 0.006683 2 H 0.284743 -0.001981 3 H 0.309024 -0.000308 4 H 0.166274 -0.004082 5 C 0.357275 -0.022369 6 H 0.298129 0.003965 7 C 0.829043 0.020175 8 H 0.448202 -0.000392 9 C -0.602010 0.001100 10 H 0.300458 0.000270 11 H 0.227583 0.000518 12 C -1.036433 0.000490 13 H 0.297276 -0.000215 14 H 0.249499 -0.000012 15 H 0.255640 -0.000135 16 O -0.243762 0.281841 17 O -0.409985 0.712162 18 H 0.204453 -0.000740 19 O -0.541616 -0.000007 20 O -0.376904 0.003037 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.256847 0.000313 5 C 0.655404 -0.018404 7 C 1.277245 0.019783 9 C -0.073969 0.001887 12 C -0.234018 0.000128 16 O -0.243762 0.281841 17 O -0.409985 0.712162 19 O -0.541616 -0.000007 20 O -0.172452 0.002296 Electronic spatial extent (au): = 1354.0704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5610 Y= -3.0684 Z= -0.9224 Tot= 3.2527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0542 YY= -54.3495 ZZ= -54.7362 XY= 1.8183 XZ= -2.9418 YZ= -0.2049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3409 YY= 1.3638 ZZ= 0.9771 XY= 1.8183 XZ= -2.9418 YZ= -0.2049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6401 YYY= 9.0226 ZZZ= -1.0932 XYY= 14.8909 XXY= -1.5793 XXZ= -5.0260 XZZ= 3.2321 YZZ= 2.4502 YYZ= -3.2471 XYZ= -2.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.7226 YYYY= -562.5028 ZZZZ= -145.9770 XXXY= -10.0842 XXXZ= -1.8014 YYYX= 23.9695 YYYZ= -7.1049 ZZZX= 3.3624 ZZZY= 0.3555 XXYY= -249.5342 XXZZ= -196.1291 YYZZ= -121.0644 XXYZ= -0.4680 YYXZ= -1.3000 ZZXY= 0.0598 N-N= 5.094807560481D+02 E-N=-2.185731709705D+03 KE= 4.950141139492D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00242 2.71537 0.96891 0.90575 2 H(1) -0.00005 -0.20519 -0.07322 -0.06844 3 H(1) -0.00051 -2.25859 -0.80592 -0.75338 4 H(1) -0.00022 -0.98962 -0.35312 -0.33010 5 C(13) -0.01006 -11.31140 -4.03619 -3.77308 6 H(1) -0.00011 -0.47593 -0.16982 -0.15875 7 C(13) 0.00567 6.37510 2.27479 2.12650 8 H(1) -0.00011 -0.47933 -0.17104 -0.15989 9 C(13) -0.00063 -0.71068 -0.25359 -0.23706 10 H(1) 0.00000 -0.02063 -0.00736 -0.00688 11 H(1) 0.00008 0.34803 0.12419 0.11609 12 C(13) 0.00070 0.79085 0.28219 0.26380 13 H(1) -0.00001 -0.05197 -0.01854 -0.01733 14 H(1) 0.00010 0.46784 0.16694 0.15606 15 H(1) 0.00000 -0.01658 -0.00592 -0.00553 16 O(17) 0.03997 -24.23162 -8.64644 -8.08280 17 O(17) 0.03943 -23.89955 -8.52795 -7.97203 18 H(1) -0.00009 -0.40653 -0.14506 -0.13560 19 O(17) -0.00014 0.08404 0.02999 0.02803 20 O(17) -0.00098 0.59247 0.21141 0.19763 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009577 0.017407 -0.007831 2 Atom -0.003596 0.008312 -0.004716 3 Atom -0.001090 0.003782 -0.002692 4 Atom -0.006260 0.011324 -0.005064 5 Atom 0.005818 -0.000135 -0.005683 6 Atom 0.000443 -0.002580 0.002137 7 Atom 0.018718 -0.014466 -0.004253 8 Atom 0.012562 -0.008372 -0.004190 9 Atom 0.003880 -0.001657 -0.002223 10 Atom 0.001912 -0.000072 -0.001840 11 Atom 0.001995 -0.001047 -0.000947 12 Atom 0.003011 -0.001501 -0.001510 13 Atom 0.001922 -0.000922 -0.001001 14 Atom 0.001199 -0.000507 -0.000692 15 Atom 0.001904 -0.001116 -0.000788 16 Atom 0.314343 0.419684 -0.734027 17 Atom 0.596104 0.754404 -1.350508 18 Atom -0.001349 0.007216 -0.005867 19 Atom 0.006244 -0.005152 -0.001092 20 Atom -0.001101 -0.002012 0.003113 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003855 0.003522 -0.006008 2 Atom 0.007235 -0.001460 -0.003086 3 Atom 0.003800 0.001263 0.001462 4 Atom -0.000016 0.000076 0.004192 5 Atom 0.011165 0.005251 0.004537 6 Atom 0.005729 0.009720 0.007644 7 Atom -0.004685 -0.015354 0.007219 8 Atom 0.002691 -0.003198 -0.000097 9 Atom 0.002210 0.000619 0.000245 10 Atom 0.002456 0.000097 0.000055 11 Atom 0.001415 0.001516 0.000640 12 Atom 0.000183 -0.000370 0.000051 13 Atom -0.000197 0.000200 -0.000036 14 Atom 0.000503 0.000042 0.000038 15 Atom 0.000403 -0.000751 -0.000046 16 Atom -1.115022 -0.329818 0.357833 17 Atom -2.180299 -0.640006 0.645491 18 Atom -0.010475 0.003175 -0.003609 19 Atom -0.002178 0.001445 0.000047 20 Atom -0.006336 -0.005459 0.002969 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0138 -1.854 -0.662 -0.618 0.7322 -0.2148 -0.6464 1 C(13) Bbb -0.0053 -0.707 -0.252 -0.236 0.6728 0.0805 0.7354 Bcc 0.0191 2.561 0.914 0.854 0.1059 0.9733 -0.2034 Baa -0.0070 -3.741 -1.335 -1.248 0.9044 -0.4267 0.0017 2 H(1) Bbb -0.0054 -2.879 -1.027 -0.960 0.0819 0.1775 0.9807 Bcc 0.0124 6.621 2.362 2.208 0.4187 0.8868 -0.1955 Baa -0.0035 -1.883 -0.672 -0.628 0.7135 -0.2391 -0.6586 3 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.5130 -0.4619 0.7235 Bcc 0.0063 3.340 1.192 1.114 0.4772 0.8541 0.2069 Baa -0.0063 -3.355 -1.197 -1.119 0.9406 0.0794 -0.3300 4 H(1) Bbb -0.0060 -3.226 -1.151 -1.076 0.3394 -0.2204 0.9145 Bcc 0.0123 6.581 2.348 2.195 0.0001 0.9722 0.2342 Baa -0.0089 -1.188 -0.424 -0.396 -0.4912 0.8036 -0.3362 5 C(13) Bbb -0.0077 -1.033 -0.369 -0.345 -0.4358 0.1074 0.8936 Bcc 0.0166 2.222 0.793 0.741 0.7542 0.5854 0.2975 Baa -0.0089 -4.774 -1.703 -1.592 -0.4992 -0.4441 0.7440 6 H(1) Bbb -0.0070 -3.729 -1.331 -1.244 -0.6367 0.7704 0.0328 Bcc 0.0159 8.503 3.034 2.836 0.5878 0.4573 0.6674 Baa -0.0186 -2.490 -0.889 -0.831 -0.1218 0.8274 -0.5482 7 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.4749 0.5336 0.6998 Bcc 0.0277 3.721 1.328 1.241 0.8715 -0.1751 -0.4580 Baa -0.0087 -4.660 -1.663 -1.555 -0.1360 0.9879 -0.0747 8 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.1663 0.0971 0.9813 Bcc 0.0135 7.190 2.566 2.398 0.9767 0.1211 -0.1775 Baa -0.0024 -0.327 -0.117 -0.109 -0.3097 0.9344 -0.1762 9 C(13) Bbb -0.0023 -0.306 -0.109 -0.102 -0.1471 0.1359 0.9797 Bcc 0.0047 0.633 0.226 0.211 0.9394 0.3294 0.0953 Baa -0.0018 -0.983 -0.351 -0.328 -0.0567 0.0475 0.9973 10 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 -0.5566 0.8277 -0.0711 Bcc 0.0036 1.905 0.680 0.636 0.8288 0.5591 0.0205 Baa -0.0016 -0.875 -0.312 -0.292 -0.0319 0.7678 -0.6400 11 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 -0.5025 0.5411 0.6743 Bcc 0.0032 1.709 0.610 0.570 0.8640 0.3431 0.3685 Baa -0.0016 -0.214 -0.076 -0.071 0.0874 -0.6176 0.7816 12 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.0191 0.7855 0.6185 Bcc 0.0030 0.409 0.146 0.136 0.9960 0.0391 -0.0804 Baa -0.0010 -0.544 -0.194 -0.182 -0.0481 0.2584 0.9648 13 H(1) Bbb -0.0009 -0.496 -0.177 -0.165 0.0844 0.9635 -0.2539 Bcc 0.0019 1.040 0.371 0.347 0.9953 -0.0692 0.0682 Baa -0.0007 -0.376 -0.134 -0.125 0.0826 -0.3892 0.9174 14 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 -0.2514 0.8827 0.3971 Bcc 0.0013 0.714 0.255 0.238 0.9644 0.2634 0.0249 Baa -0.0012 -0.631 -0.225 -0.210 -0.1821 0.9546 -0.2359 15 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 0.2078 0.2719 0.9396 Bcc 0.0021 1.147 0.409 0.382 0.9611 0.1221 -0.2478 Baa -0.8369 60.555 21.607 20.199 0.0740 -0.2118 0.9745 16 O(17) Bbb -0.7485 54.161 19.326 18.066 0.7341 0.6730 0.0905 Bcc 1.5854 -114.715 -40.933 -38.265 -0.6750 0.7087 0.2053 Baa -1.5427 111.627 39.831 37.235 0.3654 0.0864 0.9268 17 O(17) Bbb -1.5023 108.703 38.788 36.259 0.6355 0.7044 -0.3162 Bcc 3.0449 -220.329 -78.619 -73.494 -0.6802 0.7045 0.2025 Baa -0.0086 -4.592 -1.639 -1.532 0.8188 0.4655 -0.3359 18 H(1) Bbb -0.0067 -3.583 -1.279 -1.195 0.1687 0.3641 0.9159 Bcc 0.0153 8.175 2.917 2.727 -0.5487 0.8067 -0.2196 Baa -0.0056 0.404 0.144 0.135 0.1892 0.9794 -0.0711 19 O(17) Bbb -0.0013 0.095 0.034 0.032 -0.1583 0.1019 0.9821 Bcc 0.0069 -0.499 -0.178 -0.166 0.9691 -0.1745 0.1743 Baa -0.0082 0.593 0.211 0.198 0.7284 0.6616 0.1780 20 O(17) Bbb -0.0019 0.137 0.049 0.046 0.3527 -0.5849 0.7305 Bcc 0.0101 -0.730 -0.261 -0.244 -0.5874 0.4693 0.6593 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,1.1929885 5,-2.0083395123,0.0049023535\H,1.1604561378,-2.0219897273,1.0925899336 \H,0.5146759363,-2.7673636223,-0.3791933137\H,2.2018326835,-2.26254274 85,-0.3158685554\C,0.8063706504,-0.650006482,-0.5384652731\H,0.7147230 392,-0.6703975716,-1.6250503727\C,-0.4696336132,-0.0467926646,0.049462 1725\H,-0.3183531488,0.1472216506,1.1141027437\C,-1.6857500162,-0.9407 924011,-0.1590022177\H,-1.4699717475,-1.9212511372,0.2657841498\H,-1.8 368446888,-1.085927707,-1.2320186424\C,-2.9467007207,-0.3739971267,0.4 792603298\H,-3.1903886806,0.6011235049,0.0631457222\H,-3.7924864986,-1 .0400813155,0.3130085291\H,-2.8169747309,-0.2574275256,1.5560688247\O, 1.9048952629,0.3005218543,-0.3550911352\O,2.3211671633,0.3536101078,0. 8778077353\H,0.7065489386,2.3250350436,-0.2902256435\O,-0.7609956042,1 .1881498727,-0.5954918212\O,-0.1652239124,2.2618425077,0.1173284808\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8618241\S2=0.754548\S2-1=0.\ S2A=0.750014\RMSD=2.983e-09\RMSF=1.175e-05\Dipole=-0.2270764,-1.20534, -0.3650794\Quadrupole=-1.7390919,1.002312,0.7367799,1.3688558,-2.17848 41,-0.1452697\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 10 hours 13 minutes 48.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:05:48 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.19298855,-2.0083395123,0.0049023535 H,0,1.1604561378,-2.0219897273,1.0925899336 H,0,0.5146759363,-2.7673636223,-0.3791933137 H,0,2.2018326835,-2.2625427485,-0.3158685554 C,0,0.8063706504,-0.650006482,-0.5384652731 H,0,0.7147230392,-0.6703975716,-1.6250503727 C,0,-0.4696336132,-0.0467926646,0.0494621725 H,0,-0.3183531488,0.1472216506,1.1141027437 C,0,-1.6857500162,-0.9407924011,-0.1590022177 H,0,-1.4699717475,-1.9212511372,0.2657841498 H,0,-1.8368446888,-1.085927707,-1.2320186424 C,0,-2.9467007207,-0.3739971267,0.4792603298 H,0,-3.1903886806,0.6011235049,0.0631457222 H,0,-3.7924864986,-1.0400813155,0.3130085291 H,0,-2.8169747309,-0.2574275256,1.5560688247 O,0,1.9048952629,0.3005218543,-0.3550911352 O,0,2.3211671633,0.3536101078,0.8778077353 H,0,0.7065489386,2.3250350436,-0.2902256435 O,0,-0.7609956042,1.1881498727,-0.5954918212 O,0,-0.1652239124,2.2618425077,0.1173284808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5132 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.529 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4642 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5237 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4234 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3024 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9644 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4198 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9931 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6177 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2548 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.108 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8875 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9104 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.25 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.4229 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 110.2477 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.684 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.5344 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.7752 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.218 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.4578 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.8098 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3638 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.4077 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.4807 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.4467 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.8127 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.6556 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8827 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5951 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.265 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0282 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5717 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7977 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4088 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9655 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9586 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.6329 calculate D2E/DX2 analytically ! ! A32 A(7,19,20) 110.0434 calculate D2E/DX2 analytically ! ! A33 A(18,20,19) 102.5149 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -172.7302 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -48.2991 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 75.4234 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -51.9286 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 72.5024 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -163.7751 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 66.924 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -168.645 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -44.9225 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 64.4994 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -58.3782 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -176.749 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -169.7426 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.3798 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -50.991 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -59.9935 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.1289 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 58.7581 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -53.2448 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -171.2499 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 74.2496 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 55.9335 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -59.9827 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 177.4218 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -66.2983 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 177.7855 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 55.19 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 176.2455 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 60.3293 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -62.2662 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -91.6247 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 27.6249 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 146.3702 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.8202 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -179.8053 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -60.1465 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.3462 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -58.9717 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 60.6871 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.9563 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 58.4182 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.077 calculate D2E/DX2 analytically ! ! D43 D(7,19,20,18) 89.3148 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 6 0 1.192989 -2.008340 0.004902 2 1 0 1.160456 -2.021990 1.092590 3 1 0 0.514676 -2.767364 -0.379193 4 1 0 2.201833 -2.262543 -0.315869 5 6 0 0.806371 -0.650006 -0.538465 6 1 0 0.714723 -0.670398 -1.625050 7 6 0 -0.469634 -0.046793 0.049462 8 1 0 -0.318353 0.147222 1.114103 9 6 0 -1.685750 -0.940792 -0.159002 10 1 0 -1.469972 -1.921251 0.265784 11 1 0 -1.836845 -1.085928 -1.232019 12 6 0 -2.946701 -0.373997 0.479260 13 1 0 -3.190389 0.601124 0.063146 14 1 0 -3.792486 -1.040081 0.313009 15 1 0 -2.816975 -0.257428 1.556069 16 8 0 1.904895 0.300522 -0.355091 17 8 0 2.321167 0.353610 0.877808 18 1 0 0.706549 2.325035 -0.290226 19 8 0 -0.760996 1.188150 -0.595492 20 8 0 -0.165224 2.261843 0.117328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088260 0.000000 3 H 1.088005 1.771655 0.000000 4 H 1.088706 1.768074 1.762201 0.000000 5 C 1.513205 2.160568 2.143281 2.144093 0.000000 6 H 2.162307 3.067743 2.447334 2.541727 1.090634 7 C 2.571763 2.765269 2.924742 3.489949 1.528958 8 H 2.856733 2.625418 3.379153 3.768703 2.152105 9 C 3.074680 3.291863 2.868226 4.109128 2.537561 10 H 2.677126 2.759150 2.251828 3.733222 2.728482 11 H 3.400104 3.906895 3.013999 4.305191 2.767242 12 C 4.475837 4.467750 4.294913 5.541320 3.898396 13 H 5.101636 5.183660 5.026915 6.117212 4.230998 14 H 5.087968 5.109162 4.691939 6.149940 4.693256 15 H 4.642372 4.375894 4.598360 5.719534 4.203549 16 O 2.442795 2.836200 3.368265 2.580506 1.464202 17 O 2.759267 2.652707 3.818892 2.878083 2.303841 18 H 4.370567 4.584194 5.096789 4.825184 2.987049 19 O 3.794216 4.104460 4.161756 4.556734 2.416342 20 O 4.482392 4.589094 5.099187 5.124517 3.138937 6 7 8 9 10 6 H 0.000000 7 C 2.143729 0.000000 8 H 3.039524 1.092697 0.000000 9 C 2.825718 1.523690 2.162023 0.000000 10 H 3.148457 2.135665 2.514846 1.090093 0.000000 11 H 2.614888 2.142723 3.054629 1.093279 1.753789 12 C 4.233438 2.535281 2.753707 1.522706 2.149487 13 H 4.440346 2.796872 3.091784 2.165824 3.059946 14 H 4.920130 3.478136 3.757798 2.161248 2.484505 15 H 4.771054 2.797184 2.569472 2.165208 2.499512 16 O 1.992985 2.433655 2.669244 3.804214 4.087969 17 O 3.145402 2.938545 2.658101 4.336570 4.463440 18 H 3.279396 2.669150 2.786653 4.050425 4.803888 19 O 2.586877 1.423355 2.049921 2.361798 3.303455 20 O 3.522531 2.329607 2.342782 3.556013 4.384368 11 12 13 14 15 11 H 0.000000 12 C 2.160347 0.000000 13 H 2.521046 1.087840 0.000000 14 H 2.492739 1.089340 1.765929 0.000000 15 H 3.069283 1.090841 1.762205 1.763340 0.000000 16 O 4.085568 4.968813 5.121250 5.890987 5.124441 17 O 4.879826 5.332793 5.576933 6.295882 5.218612 18 H 4.357808 4.606855 4.275847 5.650595 4.742693 19 O 2.595004 2.893562 2.584638 3.870442 3.308468 20 O 3.977766 3.849059 3.451456 4.908974 3.930455 16 17 18 19 20 16 O 0.000000 17 O 1.302360 0.000000 18 H 2.353486 2.803179 0.000000 19 O 2.820044 3.516645 1.881325 0.000000 20 O 2.890563 3.225185 0.964407 1.419814 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 6 0 1.206731 -1.999594 0.013375 2 1 0 1.171519 -2.010917 1.101005 3 1 0 0.532824 -2.762550 -0.370686 4 1 0 2.217518 -2.249962 -0.304280 5 6 0 0.815353 -0.644263 -0.534066 6 1 0 0.726538 -0.667541 -1.620829 7 6 0 -0.464840 -0.045490 0.049275 8 1 0 -0.317122 0.151628 1.113845 9 6 0 -1.676377 -0.945452 -0.160197 10 1 0 -1.457245 -1.923956 0.267370 11 1 0 -1.824109 -1.093710 -1.233255 12 6 0 -2.941480 -0.382914 0.473600 13 1 0 -3.188520 0.590146 0.054646 14 1 0 -3.783827 -1.053192 0.306749 15 1 0 -2.814996 -0.263309 1.550461 16 8 0 1.909108 0.311638 -0.350109 17 8 0 2.322027 0.369413 0.883706 18 1 0 0.701471 2.330853 -0.292882 19 8 0 -0.760150 1.186652 -0.599231 20 8 0 -0.171032 2.264647 0.112626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162899 1.2581054 0.8900043 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 509.4931242334 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 = 509.4807560481 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-f015.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 = 0.7545 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) = -497.861824105 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.96211641D+02 **** Warning!!: The largest beta MO coefficient is 0.96364130D+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= 5.99D+01 1.24D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D+01 5.29D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.12D-01 8.05D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-02 9.90D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-04 1.01D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-06 9.74D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-08 1.18D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-10 1.04D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-12 8.12D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.07D-14 9.63D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.13D-15 2.93D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 3.94D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.92D-15 4.64D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-15 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 82.34 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 -- -19.38199 -19.33145 -19.31711 -19.30976 -10.36551 Alpha occ. eigenvalues -- -10.35474 -10.30098 -10.29891 -10.27866 -1.31677 Alpha occ. eigenvalues -- -1.24037 -1.03112 -0.99155 -0.89809 -0.86283 Alpha occ. eigenvalues -- -0.79254 -0.72623 -0.69100 -0.65197 -0.62339 Alpha occ. eigenvalues -- -0.61437 -0.59751 -0.56593 -0.55035 -0.53890 Alpha occ. eigenvalues -- -0.51786 -0.50063 -0.49645 -0.48565 -0.46634 Alpha occ. eigenvalues -- -0.44828 -0.43982 -0.43170 -0.38818 -0.38539 Alpha occ. eigenvalues -- -0.37527 -0.35639 Alpha virt. eigenvalues -- 0.02686 0.03418 0.03803 0.04279 0.05317 Alpha virt. eigenvalues -- 0.05641 0.05762 0.06115 0.06731 0.07992 Alpha virt. eigenvalues -- 0.08186 0.09970 0.10282 0.11003 0.11134 Alpha virt. eigenvalues -- 0.11488 0.11675 0.12190 0.12543 0.12939 Alpha virt. eigenvalues -- 0.13396 0.13497 0.14458 0.15112 0.15191 Alpha virt. eigenvalues -- 0.15493 0.16101 0.16534 0.17142 0.17522 Alpha virt. eigenvalues -- 0.18137 0.18741 0.19788 0.20370 0.20747 Alpha virt. eigenvalues -- 0.20927 0.21468 0.22092 0.22627 0.23007 Alpha virt. eigenvalues -- 0.23459 0.23825 0.24332 0.24874 0.25244 Alpha virt. eigenvalues -- 0.25612 0.25962 0.26591 0.27119 0.28141 Alpha virt. eigenvalues -- 0.28464 0.29033 0.29695 0.30026 0.30445 Alpha virt. eigenvalues -- 0.30655 0.31780 0.32252 0.32281 0.32550 Alpha virt. eigenvalues -- 0.34077 0.34151 0.34596 0.35127 0.36044 Alpha virt. eigenvalues -- 0.36417 0.36955 0.37029 0.37832 0.37975 Alpha virt. eigenvalues -- 0.38432 0.38642 0.38883 0.39379 0.39795 Alpha virt. eigenvalues -- 0.40270 0.41583 0.41851 0.42299 0.43008 Alpha virt. eigenvalues -- 0.43226 0.43289 0.44080 0.44373 0.44500 Alpha virt. eigenvalues -- 0.45006 0.45354 0.46272 0.46710 0.46951 Alpha virt. eigenvalues -- 0.47651 0.48310 0.48736 0.49771 0.49913 Alpha virt. eigenvalues -- 0.50223 0.51043 0.51646 0.52275 0.52477 Alpha virt. eigenvalues -- 0.53127 0.53854 0.54756 0.55132 0.55714 Alpha virt. eigenvalues -- 0.56100 0.56400 0.57314 0.58029 0.58377 Alpha virt. eigenvalues -- 0.59156 0.59738 0.60119 0.60850 0.61296 Alpha virt. eigenvalues -- 0.62330 0.62726 0.63016 0.63929 0.64841 Alpha virt. eigenvalues -- 0.65730 0.66425 0.67389 0.68320 0.68645 Alpha virt. eigenvalues -- 0.69140 0.70511 0.71528 0.71757 0.73079 Alpha virt. eigenvalues -- 0.73684 0.75202 0.75640 0.76283 0.76999 Alpha virt. eigenvalues -- 0.77806 0.78012 0.79086 0.79378 0.80022 Alpha virt. eigenvalues -- 0.80466 0.80984 0.81733 0.82695 0.83233 Alpha virt. eigenvalues -- 0.83838 0.84431 0.84783 0.85247 0.86337 Alpha virt. eigenvalues -- 0.87158 0.87445 0.87879 0.88365 0.89046 Alpha virt. eigenvalues -- 0.89702 0.90416 0.90702 0.91642 0.92993 Alpha virt. eigenvalues -- 0.93057 0.93595 0.93809 0.94488 0.95030 Alpha virt. eigenvalues -- 0.95506 0.96308 0.96690 0.97459 0.98208 Alpha virt. eigenvalues -- 0.98974 0.99167 1.00451 1.01013 1.01173 Alpha virt. eigenvalues -- 1.02032 1.02800 1.02960 1.04369 1.04705 Alpha virt. eigenvalues -- 1.05132 1.05946 1.06866 1.08055 1.08202 Alpha virt. eigenvalues -- 1.08839 1.09540 1.09700 1.10283 1.11411 Alpha virt. eigenvalues -- 1.12170 1.12509 1.12776 1.14053 1.14926 Alpha virt. eigenvalues -- 1.14944 1.16423 1.16989 1.18128 1.18904 Alpha virt. eigenvalues -- 1.19135 1.20374 1.20861 1.21170 1.22332 Alpha virt. eigenvalues -- 1.23111 1.23764 1.24585 1.25230 1.25784 Alpha virt. eigenvalues -- 1.27104 1.27438 1.27680 1.28550 1.29790 Alpha virt. eigenvalues -- 1.31275 1.32478 1.32638 1.33068 1.35231 Alpha virt. eigenvalues -- 1.35557 1.36306 1.36813 1.36947 1.37965 Alpha virt. eigenvalues -- 1.38523 1.39400 1.40136 1.40732 1.42613 Alpha virt. eigenvalues -- 1.43343 1.44402 1.44793 1.45252 1.46177 Alpha virt. eigenvalues -- 1.47895 1.48839 1.49901 1.50736 1.51618 Alpha virt. eigenvalues -- 1.51784 1.52628 1.53572 1.53735 1.54779 Alpha virt. eigenvalues -- 1.54968 1.55780 1.56058 1.56805 1.57554 Alpha virt. eigenvalues -- 1.58589 1.59073 1.59407 1.60268 1.60878 Alpha virt. eigenvalues -- 1.61297 1.62426 1.62665 1.63862 1.65969 Alpha virt. eigenvalues -- 1.66283 1.67654 1.68315 1.68769 1.69001 Alpha virt. eigenvalues -- 1.69695 1.70466 1.71099 1.72221 1.73240 Alpha virt. eigenvalues -- 1.73449 1.74394 1.74726 1.75966 1.77006 Alpha virt. eigenvalues -- 1.77747 1.77939 1.79228 1.80872 1.81085 Alpha virt. eigenvalues -- 1.82122 1.82847 1.83925 1.84503 1.85600 Alpha virt. eigenvalues -- 1.85702 1.87241 1.87741 1.89297 1.89656 Alpha virt. eigenvalues -- 1.90400 1.91694 1.93187 1.93905 1.94986 Alpha virt. eigenvalues -- 1.96284 1.97213 1.97445 1.98450 1.99866 Alpha virt. eigenvalues -- 2.00504 2.02467 2.03834 2.04461 2.05663 Alpha virt. eigenvalues -- 2.06161 2.07786 2.08027 2.09933 2.10612 Alpha virt. eigenvalues -- 2.11154 2.13237 2.13751 2.14031 2.14526 Alpha virt. eigenvalues -- 2.15774 2.16578 2.17253 2.17703 2.18615 Alpha virt. eigenvalues -- 2.20159 2.21197 2.22136 2.23180 2.25004 Alpha virt. eigenvalues -- 2.26041 2.27377 2.28177 2.29178 2.30339 Alpha virt. eigenvalues -- 2.31088 2.33151 2.33807 2.34314 2.35694 Alpha virt. eigenvalues -- 2.36537 2.38267 2.39278 2.39797 2.42297 Alpha virt. eigenvalues -- 2.44132 2.46142 2.47730 2.48334 2.49320 Alpha virt. eigenvalues -- 2.50036 2.52447 2.54226 2.54439 2.57712 Alpha virt. eigenvalues -- 2.58438 2.60587 2.62674 2.63608 2.64715 Alpha virt. eigenvalues -- 2.67886 2.69334 2.69614 2.72114 2.74299 Alpha virt. eigenvalues -- 2.75630 2.78490 2.79687 2.81489 2.82757 Alpha virt. eigenvalues -- 2.83833 2.85818 2.87191 2.89724 2.90326 Alpha virt. eigenvalues -- 2.92674 2.94721 2.96031 2.98099 3.00434 Alpha virt. eigenvalues -- 3.02670 3.04512 3.07279 3.08289 3.10971 Alpha virt. eigenvalues -- 3.11417 3.15687 3.17101 3.19538 3.20383 Alpha virt. eigenvalues -- 3.23412 3.24367 3.25297 3.25882 3.27339 Alpha virt. eigenvalues -- 3.28733 3.30020 3.32148 3.32986 3.35107 Alpha virt. eigenvalues -- 3.36434 3.39153 3.41323 3.41889 3.42870 Alpha virt. eigenvalues -- 3.43076 3.45053 3.46384 3.47051 3.49005 Alpha virt. eigenvalues -- 3.49512 3.50771 3.52192 3.53492 3.54237 Alpha virt. eigenvalues -- 3.55304 3.58014 3.59496 3.59934 3.61494 Alpha virt. eigenvalues -- 3.62571 3.64272 3.65142 3.65580 3.68908 Alpha virt. eigenvalues -- 3.68969 3.71011 3.71389 3.72423 3.73869 Alpha virt. eigenvalues -- 3.74193 3.75842 3.76901 3.77404 3.79530 Alpha virt. eigenvalues -- 3.80391 3.81291 3.82913 3.83737 3.87286 Alpha virt. eigenvalues -- 3.87635 3.88268 3.89715 3.93586 3.94784 Alpha virt. eigenvalues -- 3.96602 3.97602 3.98218 3.99101 4.02699 Alpha virt. eigenvalues -- 4.03309 4.04278 4.05059 4.05476 4.06165 Alpha virt. eigenvalues -- 4.06235 4.08516 4.09306 4.11425 4.12159 Alpha virt. eigenvalues -- 4.13074 4.13892 4.16392 4.17430 4.18314 Alpha virt. eigenvalues -- 4.19560 4.21795 4.22919 4.24734 4.26800 Alpha virt. eigenvalues -- 4.28360 4.29438 4.30727 4.32625 4.34428 Alpha virt. eigenvalues -- 4.35203 4.37858 4.38999 4.40416 4.41110 Alpha virt. eigenvalues -- 4.44335 4.45390 4.45686 4.48364 4.50620 Alpha virt. eigenvalues -- 4.51485 4.53611 4.54983 4.55976 4.57311 Alpha virt. eigenvalues -- 4.58130 4.60273 4.61087 4.62150 4.63234 Alpha virt. eigenvalues -- 4.63648 4.65282 4.66010 4.67841 4.71510 Alpha virt. eigenvalues -- 4.72021 4.73731 4.75416 4.78597 4.81661 Alpha virt. eigenvalues -- 4.83650 4.84215 4.87414 4.87681 4.89500 Alpha virt. eigenvalues -- 4.89801 4.91177 4.94004 4.94750 4.95588 Alpha virt. eigenvalues -- 4.97335 5.00297 5.00474 5.01651 5.04107 Alpha virt. eigenvalues -- 5.04821 5.08685 5.09658 5.10490 5.11502 Alpha virt. eigenvalues -- 5.13598 5.15818 5.16528 5.18309 5.19580 Alpha virt. eigenvalues -- 5.20056 5.21136 5.22835 5.24323 5.25054 Alpha virt. eigenvalues -- 5.28749 5.31795 5.32537 5.33296 5.35764 Alpha virt. eigenvalues -- 5.38688 5.41377 5.43213 5.44313 5.47274 Alpha virt. eigenvalues -- 5.50469 5.51821 5.54338 5.56790 5.58693 Alpha virt. eigenvalues -- 5.61763 5.63008 5.68615 5.70239 5.71980 Alpha virt. eigenvalues -- 5.76857 5.77976 5.81169 5.84416 5.88968 Alpha virt. eigenvalues -- 5.90991 5.94241 5.94605 5.97080 5.97436 Alpha virt. eigenvalues -- 6.00329 6.02698 6.03697 6.07112 6.08626 Alpha virt. eigenvalues -- 6.18562 6.21750 6.24250 6.26961 6.28648 Alpha virt. eigenvalues -- 6.30380 6.35110 6.36277 6.37782 6.46823 Alpha virt. eigenvalues -- 6.49251 6.50245 6.52016 6.52976 6.54635 Alpha virt. eigenvalues -- 6.56847 6.58901 6.62314 6.62834 6.64660 Alpha virt. eigenvalues -- 6.67491 6.68842 6.70334 6.74106 6.76737 Alpha virt. eigenvalues -- 6.81745 6.82276 6.83043 6.91964 6.93615 Alpha virt. eigenvalues -- 6.94663 6.97738 6.98747 7.02571 7.04574 Alpha virt. eigenvalues -- 7.06823 7.09711 7.13535 7.15072 7.18987 Alpha virt. eigenvalues -- 7.20841 7.23814 7.27104 7.29434 7.37676 Alpha virt. eigenvalues -- 7.41443 7.46303 7.48414 7.64646 7.76768 Alpha virt. eigenvalues -- 7.80725 7.86360 7.97104 8.22010 8.28029 Alpha virt. eigenvalues -- 8.37007 13.55393 15.29922 15.61924 15.67956 Alpha virt. eigenvalues -- 17.38143 17.49577 17.73837 18.14900 19.20783 Beta occ. eigenvalues -- -19.37336 -19.31712 -19.31448 -19.30973 -10.36584 Beta occ. eigenvalues -- -10.35445 -10.30099 -10.29875 -10.27864 -1.28878 Beta occ. eigenvalues -- -1.23999 -1.02900 -0.96465 -0.89294 -0.85534 Beta occ. eigenvalues -- -0.79084 -0.72014 -0.68690 -0.65092 -0.61168 Beta occ. eigenvalues -- -0.59831 -0.58069 -0.55468 -0.54288 -0.51877 Beta occ. eigenvalues -- -0.51424 -0.49740 -0.48532 -0.48172 -0.46230 Beta occ. eigenvalues -- -0.44383 -0.43815 -0.43117 -0.38355 -0.36825 Beta occ. eigenvalues -- -0.35484 Beta virt. eigenvalues -- -0.04143 0.02698 0.03423 0.03829 0.04279 Beta virt. eigenvalues -- 0.05342 0.05643 0.05779 0.06135 0.06764 Beta virt. eigenvalues -- 0.08001 0.08227 0.09990 0.10298 0.11073 Beta virt. eigenvalues -- 0.11209 0.11515 0.11697 0.12231 0.12608 Beta virt. eigenvalues -- 0.12958 0.13418 0.13633 0.14517 0.15132 Beta virt. eigenvalues -- 0.15214 0.15548 0.16140 0.16550 0.17416 Beta virt. eigenvalues -- 0.17606 0.18216 0.18924 0.19801 0.20409 Beta virt. eigenvalues -- 0.20776 0.21007 0.21663 0.22211 0.22841 Beta virt. eigenvalues -- 0.23381 0.23528 0.23940 0.24462 0.24956 Beta virt. eigenvalues -- 0.25307 0.25721 0.26010 0.26643 0.27317 Beta virt. eigenvalues -- 0.28172 0.28556 0.29287 0.29831 0.30152 Beta virt. eigenvalues -- 0.30544 0.30697 0.31804 0.32269 0.32318 Beta virt. eigenvalues -- 0.32626 0.34113 0.34200 0.34617 0.35150 Beta virt. eigenvalues -- 0.36079 0.36456 0.37010 0.37069 0.37868 Beta virt. eigenvalues -- 0.37997 0.38440 0.38706 0.38905 0.39407 Beta virt. eigenvalues -- 0.39841 0.40299 0.41595 0.41883 0.42346 Beta virt. eigenvalues -- 0.43074 0.43281 0.43358 0.44094 0.44397 Beta virt. eigenvalues -- 0.44522 0.45017 0.45406 0.46302 0.46739 Beta virt. eigenvalues -- 0.46968 0.47664 0.48343 0.48739 0.49778 Beta virt. eigenvalues -- 0.49946 0.50262 0.51060 0.51657 0.52306 Beta virt. eigenvalues -- 0.52502 0.53138 0.53889 0.54798 0.55148 Beta virt. eigenvalues -- 0.55733 0.56127 0.56420 0.57427 0.58097 Beta virt. eigenvalues -- 0.58413 0.59277 0.59772 0.60148 0.60916 Beta virt. eigenvalues -- 0.61338 0.62346 0.62768 0.63124 0.63965 Beta virt. eigenvalues -- 0.64934 0.65721 0.66444 0.67500 0.68342 Beta virt. eigenvalues -- 0.68695 0.69170 0.70537 0.71551 0.71765 Beta virt. eigenvalues -- 0.73107 0.73858 0.75277 0.75683 0.76314 Beta virt. eigenvalues -- 0.77030 0.77852 0.78089 0.79130 0.79417 Beta virt. eigenvalues -- 0.80064 0.80517 0.81055 0.82092 0.82874 Beta virt. eigenvalues -- 0.83312 0.83966 0.84481 0.84913 0.85316 Beta virt. eigenvalues -- 0.86392 0.87218 0.87657 0.87916 0.88388 Beta virt. eigenvalues -- 0.89105 0.89820 0.90438 0.90830 0.91735 Beta virt. eigenvalues -- 0.93026 0.93215 0.93611 0.93872 0.94616 Beta virt. eigenvalues -- 0.95057 0.95593 0.96435 0.96722 0.97535 Beta virt. eigenvalues -- 0.98312 0.99001 0.99339 1.00498 1.01037 Beta virt. eigenvalues -- 1.01206 1.02054 1.02941 1.03041 1.04447 Beta virt. eigenvalues -- 1.04763 1.05173 1.05995 1.07012 1.08125 Beta virt. eigenvalues -- 1.08261 1.08919 1.09556 1.09726 1.10303 Beta virt. eigenvalues -- 1.11435 1.12238 1.12567 1.12853 1.14224 Beta virt. eigenvalues -- 1.14956 1.14994 1.16472 1.17102 1.18157 Beta virt. eigenvalues -- 1.18930 1.19199 1.20418 1.20868 1.21325 Beta virt. eigenvalues -- 1.22383 1.23152 1.23773 1.24600 1.25293 Beta virt. eigenvalues -- 1.25797 1.27200 1.27491 1.27734 1.28575 Beta virt. eigenvalues -- 1.29821 1.31354 1.32561 1.32663 1.33096 Beta virt. eigenvalues -- 1.35305 1.35765 1.36375 1.36905 1.36990 Beta virt. eigenvalues -- 1.37992 1.38601 1.39564 1.40249 1.40800 Beta virt. eigenvalues -- 1.42783 1.43402 1.44463 1.44830 1.45438 Beta virt. eigenvalues -- 1.46294 1.48002 1.48950 1.49910 1.50775 Beta virt. eigenvalues -- 1.51691 1.51825 1.52757 1.53599 1.53816 Beta virt. eigenvalues -- 1.54850 1.55107 1.55845 1.56090 1.56841 Beta virt. eigenvalues -- 1.57600 1.58766 1.59150 1.59496 1.60312 Beta virt. eigenvalues -- 1.60955 1.61326 1.62526 1.62743 1.63917 Beta virt. eigenvalues -- 1.66180 1.66379 1.67739 1.68343 1.68827 Beta virt. eigenvalues -- 1.69062 1.69754 1.70545 1.71136 1.72294 Beta virt. eigenvalues -- 1.73272 1.73500 1.74424 1.74826 1.76012 Beta virt. eigenvalues -- 1.77042 1.77790 1.77980 1.79313 1.80987 Beta virt. eigenvalues -- 1.81198 1.82186 1.82929 1.84039 1.84550 Beta virt. eigenvalues -- 1.85698 1.85793 1.87408 1.87851 1.89426 Beta virt. eigenvalues -- 1.89715 1.90514 1.91763 1.93300 1.94049 Beta virt. eigenvalues -- 1.95053 1.96384 1.97312 1.97613 1.98588 Beta virt. eigenvalues -- 2.00013 2.00906 2.02585 2.03940 2.04659 Beta virt. eigenvalues -- 2.05978 2.06337 2.07973 2.08276 2.10550 Beta virt. eigenvalues -- 2.10782 2.11216 2.13394 2.14073 2.14462 Beta virt. eigenvalues -- 2.15032 2.15836 2.16726 2.17379 2.18367 Beta virt. eigenvalues -- 2.18723 2.20323 2.21303 2.22502 2.23458 Beta virt. eigenvalues -- 2.25342 2.26616 2.27656 2.28526 2.29557 Beta virt. eigenvalues -- 2.30435 2.31223 2.33461 2.33945 2.35158 Beta virt. eigenvalues -- 2.36000 2.36914 2.38549 2.39529 2.40246 Beta virt. eigenvalues -- 2.42449 2.44272 2.46354 2.48032 2.48620 Beta virt. eigenvalues -- 2.49619 2.50188 2.52676 2.54457 2.54685 Beta virt. eigenvalues -- 2.57981 2.58814 2.61119 2.63032 2.63756 Beta virt. eigenvalues -- 2.65012 2.68105 2.69554 2.69783 2.72304 Beta virt. eigenvalues -- 2.74441 2.75930 2.78882 2.79905 2.81612 Beta virt. eigenvalues -- 2.83244 2.84041 2.86031 2.87399 2.90079 Beta virt. eigenvalues -- 2.90583 2.93004 2.94941 2.96330 2.98319 Beta virt. eigenvalues -- 3.00576 3.03023 3.04675 3.07423 3.08540 Beta virt. eigenvalues -- 3.11110 3.11771 3.15791 3.17182 3.19620 Beta virt. eigenvalues -- 3.20779 3.23482 3.24824 3.25377 3.26054 Beta virt. eigenvalues -- 3.27444 3.28960 3.30607 3.32391 3.33189 Beta virt. eigenvalues -- 3.35171 3.36575 3.39234 3.41524 3.42029 Beta virt. eigenvalues -- 3.42987 3.43155 3.45091 3.46547 3.47205 Beta virt. eigenvalues -- 3.49118 3.49579 3.50830 3.52247 3.53754 Beta virt. eigenvalues -- 3.54332 3.55393 3.58231 3.59554 3.60060 Beta virt. eigenvalues -- 3.61612 3.62626 3.64363 3.65221 3.65644 Beta virt. eigenvalues -- 3.68979 3.69022 3.71045 3.71441 3.72475 Beta virt. eigenvalues -- 3.73900 3.74243 3.75905 3.76935 3.77486 Beta virt. eigenvalues -- 3.79575 3.80425 3.81351 3.82950 3.83768 Beta virt. eigenvalues -- 3.87342 3.87736 3.88333 3.89774 3.93684 Beta virt. eigenvalues -- 3.94882 3.96659 3.97662 3.98252 3.99197 Beta virt. eigenvalues -- 4.02739 4.03393 4.04363 4.05116 4.05578 Beta virt. eigenvalues -- 4.06200 4.06271 4.08571 4.09346 4.11577 Beta virt. eigenvalues -- 4.12282 4.13220 4.14075 4.16510 4.17512 Beta virt. eigenvalues -- 4.18398 4.19634 4.21911 4.22991 4.24823 Beta virt. eigenvalues -- 4.26905 4.28487 4.29995 4.30851 4.32655 Beta virt. eigenvalues -- 4.34573 4.35636 4.38000 4.39333 4.40504 Beta virt. eigenvalues -- 4.41172 4.44397 4.45513 4.46048 4.48529 Beta virt. eigenvalues -- 4.50761 4.51519 4.54044 4.55181 4.56256 Beta virt. eigenvalues -- 4.57452 4.58228 4.61148 4.61162 4.62202 Beta virt. eigenvalues -- 4.63385 4.64255 4.65931 4.66652 4.68022 Beta virt. eigenvalues -- 4.71722 4.72242 4.74292 4.75575 4.78769 Beta virt. eigenvalues -- 4.81819 4.83851 4.84295 4.87629 4.88278 Beta virt. eigenvalues -- 4.89714 4.90095 4.91213 4.94049 4.94830 Beta virt. eigenvalues -- 4.95642 4.97471 5.00336 5.00535 5.01705 Beta virt. eigenvalues -- 5.04160 5.04888 5.08702 5.09968 5.10509 Beta virt. eigenvalues -- 5.11526 5.13662 5.15886 5.16586 5.18344 Beta virt. eigenvalues -- 5.19622 5.20323 5.21186 5.22899 5.24348 Beta virt. eigenvalues -- 5.25082 5.28883 5.31814 5.32593 5.33357 Beta virt. eigenvalues -- 5.35808 5.38759 5.41427 5.43255 5.44351 Beta virt. eigenvalues -- 5.47310 5.50508 5.51862 5.54379 5.56894 Beta virt. eigenvalues -- 5.58724 5.61832 5.63145 5.68793 5.70347 Beta virt. eigenvalues -- 5.72283 5.77042 5.78005 5.81239 5.84988 Beta virt. eigenvalues -- 5.89116 5.91086 5.94302 5.95667 5.97643 Beta virt. eigenvalues -- 5.97918 6.00574 6.03568 6.04431 6.07374 Beta virt. eigenvalues -- 6.09381 6.18834 6.22656 6.26449 6.27536 Beta virt. eigenvalues -- 6.30270 6.32438 6.36567 6.37350 6.38223 Beta virt. eigenvalues -- 6.47612 6.49955 6.52062 6.52559 6.53152 Beta virt. eigenvalues -- 6.54997 6.57249 6.60039 6.63100 6.64070 Beta virt. eigenvalues -- 6.65560 6.68677 6.69426 6.71606 6.75400 Beta virt. eigenvalues -- 6.78024 6.83095 6.86392 6.87018 6.92733 Beta virt. eigenvalues -- 6.93808 6.95372 6.98519 7.00559 7.04294 Beta virt. eigenvalues -- 7.05317 7.07523 7.10753 7.13880 7.17893 Beta virt. eigenvalues -- 7.21322 7.21565 7.25228 7.28469 7.30569 Beta virt. eigenvalues -- 7.38189 7.42453 7.46495 7.51091 7.64703 Beta virt. eigenvalues -- 7.77169 7.81119 7.86682 7.98384 8.22035 Beta virt. eigenvalues -- 8.29018 8.37084 13.58233 15.29935 15.63228 Beta virt. eigenvalues -- 15.67955 17.38149 17.49578 17.73866 18.14911 Beta virt. eigenvalues -- 19.20809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.182216 0.285137 0.346419 0.552768 -0.283578 -0.215174 2 H 0.285137 0.431590 -0.012668 -0.034811 0.023929 0.029206 3 H 0.346419 -0.012668 0.369445 -0.007391 0.001254 0.000372 4 H 0.552768 -0.034811 -0.007391 0.463321 -0.089483 -0.062324 5 C -0.283578 0.023929 0.001254 -0.089483 6.200700 0.445888 6 H -0.215174 0.029206 0.000372 -0.062324 0.445888 0.771430 7 C 0.135244 -0.010915 -0.011610 0.026696 -0.240157 -0.207943 8 H -0.042319 -0.033196 0.001256 -0.000080 -0.043907 -0.010813 9 C -0.003680 -0.005401 0.004145 0.007405 0.018876 -0.052693 10 H -0.016430 -0.001916 -0.007778 -0.001148 0.024081 0.009688 11 H 0.018581 -0.005288 0.004530 0.003330 -0.091319 -0.053337 12 C 0.001341 0.002215 -0.002104 -0.000081 -0.028101 0.003717 13 H -0.000076 0.000087 -0.000186 0.000027 0.002785 0.001169 14 H 0.001338 -0.000013 -0.000114 0.000124 -0.003778 -0.001048 15 H -0.000005 0.001128 -0.000329 -0.000099 0.002492 0.001058 16 O 0.053271 -0.003555 0.001341 -0.006778 -0.224740 -0.031002 17 O -0.004162 0.047736 0.001923 -0.014546 -0.083777 0.002945 18 H -0.000817 -0.000321 0.000108 -0.000115 -0.011130 -0.000164 19 O 0.001714 0.002461 0.001370 -0.003390 0.050412 0.076742 20 O 0.005101 -0.000147 0.000992 0.000301 -0.027722 -0.005843 7 8 9 10 11 12 1 C 0.135244 -0.042319 -0.003680 -0.016430 0.018581 0.001341 2 H -0.010915 -0.033196 -0.005401 -0.001916 -0.005288 0.002215 3 H -0.011610 0.001256 0.004145 -0.007778 0.004530 -0.002104 4 H 0.026696 -0.000080 0.007405 -0.001148 0.003330 -0.000081 5 C -0.240157 -0.043907 0.018876 0.024081 -0.091319 -0.028101 6 H -0.207943 -0.010813 -0.052693 0.009688 -0.053337 0.003717 7 C 5.586238 0.246569 -0.185693 -0.025589 -0.004395 0.028333 8 H 0.246569 0.697822 -0.084443 0.010172 0.010235 -0.035587 9 C -0.185693 -0.084443 6.018121 0.394462 0.472524 -0.024563 10 H -0.025589 0.010172 0.394462 0.391552 -0.027270 -0.029951 11 H -0.004395 0.010235 0.472524 -0.027270 0.477936 -0.028334 12 C 0.028333 -0.035587 -0.024563 -0.029951 -0.028334 5.939451 13 H -0.003419 -0.006926 -0.000213 0.002387 -0.011824 0.378353 14 H -0.014427 -0.004071 -0.022246 -0.011044 0.006262 0.433427 15 H 0.002288 -0.016519 0.015947 0.000410 -0.004012 0.376664 16 O 0.028556 0.018455 0.010121 -0.000273 0.011975 0.000527 17 O 0.025999 -0.039649 -0.006685 -0.000667 -0.002213 0.002578 18 H 0.005470 0.010948 0.003281 0.000520 -0.000855 -0.002589 19 O -0.144134 -0.106421 0.047964 -0.013130 0.000218 0.011273 20 O -0.066155 -0.019726 -0.005221 0.001467 -0.004330 0.009866 13 14 15 16 17 18 1 C -0.000076 0.001338 -0.000005 0.053271 -0.004162 -0.000817 2 H 0.000087 -0.000013 0.001128 -0.003555 0.047736 -0.000321 3 H -0.000186 -0.000114 -0.000329 0.001341 0.001923 0.000108 4 H 0.000027 0.000124 -0.000099 -0.006778 -0.014546 -0.000115 5 C 0.002785 -0.003778 0.002492 -0.224740 -0.083777 -0.011130 6 H 0.001169 -0.001048 0.001058 -0.031002 0.002945 -0.000164 7 C -0.003419 -0.014427 0.002288 0.028556 0.025999 0.005470 8 H -0.006926 -0.004071 -0.016519 0.018455 -0.039649 0.010948 9 C -0.000213 -0.022246 0.015947 0.010121 -0.006685 0.003281 10 H 0.002387 -0.011044 0.000410 -0.000273 -0.000667 0.000520 11 H -0.011824 0.006262 -0.004012 0.011975 -0.002213 -0.000855 12 C 0.378353 0.433427 0.376664 0.000527 0.002578 -0.002589 13 H 0.344127 -0.008717 0.014613 0.000154 0.000341 0.000101 14 H -0.008717 0.375183 -0.006403 -0.000336 0.000252 0.000038 15 H 0.014613 -0.006403 0.358604 -0.000386 0.000440 -0.000590 16 O 0.000154 -0.000336 -0.000386 8.700670 -0.293613 -0.002375 17 O 0.000341 0.000252 0.000440 -0.293613 8.764784 0.003168 18 H 0.000101 0.000038 -0.000590 -0.002375 0.003168 0.588944 19 O -0.014088 0.006731 0.000689 -0.008214 -0.003139 0.029070 20 O 0.004028 -0.000658 -0.001631 -0.010036 0.008271 0.172855 19 20 1 C 0.001714 0.005101 2 H 0.002461 -0.000147 3 H 0.001370 0.000992 4 H -0.003390 0.000301 5 C 0.050412 -0.027722 6 H 0.076742 -0.005843 7 C -0.144134 -0.066155 8 H -0.106421 -0.019726 9 C 0.047964 -0.005221 10 H -0.013130 0.001467 11 H 0.000218 -0.004330 12 C 0.011273 0.009866 13 H -0.014088 0.004028 14 H 0.006731 -0.000658 15 H 0.000689 -0.001631 16 O -0.008214 -0.010036 17 O -0.003139 0.008271 18 H 0.029070 0.172855 19 O 8.808321 -0.202833 20 O -0.202833 8.518326 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013852 0.002648 -0.002518 -0.000378 -0.004238 -0.001154 2 H 0.002648 -0.000492 -0.000167 -0.000002 0.002822 -0.000950 3 H -0.002518 -0.000167 0.006190 -0.008069 0.006195 0.002263 4 H -0.000378 -0.000002 -0.008069 0.012825 -0.007383 -0.001542 5 C -0.004238 0.002822 0.006195 -0.007383 -0.007065 0.006423 6 H -0.001154 -0.000950 0.002263 -0.001542 0.006423 -0.000113 7 C 0.005621 0.003606 -0.008728 0.006442 -0.005034 -0.004337 8 H -0.001461 -0.002141 0.003308 -0.001837 -0.000529 0.002147 9 C -0.002746 -0.001817 0.001128 -0.000816 -0.008356 -0.002945 10 H -0.000365 -0.000328 0.000136 0.000132 -0.000803 0.000147 11 H 0.000204 -0.000029 -0.000193 0.000021 -0.001907 0.000023 12 C 0.000264 0.000393 -0.001316 0.000606 -0.001653 -0.000897 13 H -0.000104 0.000028 -0.000036 0.000013 0.000332 0.000022 14 H -0.000060 0.000065 -0.000112 0.000059 0.000104 -0.000096 15 H 0.000076 0.000116 -0.000145 0.000061 0.000160 -0.000040 16 O 0.000617 0.000382 -0.001535 0.004526 -0.016471 0.003640 17 O -0.003437 -0.005648 0.002610 -0.008339 0.012892 0.000819 18 H 0.000133 -0.000002 0.000011 0.000002 0.000108 0.000037 19 O -0.000437 -0.000431 0.000706 -0.000481 0.003923 0.000813 20 O 0.000167 -0.000035 -0.000035 0.000076 -0.001890 -0.000294 7 8 9 10 11 12 1 C 0.005621 -0.001461 -0.002746 -0.000365 0.000204 0.000264 2 H 0.003606 -0.002141 -0.001817 -0.000328 -0.000029 0.000393 3 H -0.008728 0.003308 0.001128 0.000136 -0.000193 -0.001316 4 H 0.006442 -0.001837 -0.000816 0.000132 0.000021 0.000606 5 C -0.005034 -0.000529 -0.008356 -0.000803 -0.001907 -0.001653 6 H -0.004337 0.002147 -0.002945 0.000147 0.000023 -0.000897 7 C 0.096098 -0.036690 -0.011480 0.000887 -0.005641 -0.003590 8 H -0.036690 0.046573 -0.011474 0.001323 0.000381 -0.008650 9 C -0.011480 -0.011474 0.025219 -0.000609 0.003779 0.008233 10 H 0.000887 0.001323 -0.000609 0.001401 -0.000133 -0.001095 11 H -0.005641 0.000381 0.003779 -0.000133 0.001738 0.001490 12 C -0.003590 -0.008650 0.008233 -0.001095 0.001490 0.006422 13 H -0.001132 -0.002303 0.002247 -0.000179 -0.000318 0.001061 14 H -0.001917 -0.002292 0.000568 -0.001266 0.000439 0.002032 15 H 0.000768 -0.001312 0.000814 0.000075 -0.000082 -0.000024 16 O -0.014654 0.016578 0.000902 0.000081 0.000193 -0.001280 17 O 0.011134 -0.010438 0.000880 0.000155 0.000039 0.000958 18 H 0.000687 -0.000617 0.000016 -0.000018 0.000004 0.000062 19 O -0.011502 0.009129 -0.003736 0.000617 0.000440 -0.002614 20 O -0.000363 -0.000087 0.001292 0.000112 0.000070 0.000087 13 14 15 16 17 18 1 C -0.000104 -0.000060 0.000076 0.000617 -0.003437 0.000133 2 H 0.000028 0.000065 0.000116 0.000382 -0.005648 -0.000002 3 H -0.000036 -0.000112 -0.000145 -0.001535 0.002610 0.000011 4 H 0.000013 0.000059 0.000061 0.004526 -0.008339 0.000002 5 C 0.000332 0.000104 0.000160 -0.016471 0.012892 0.000108 6 H 0.000022 -0.000096 -0.000040 0.003640 0.000819 0.000037 7 C -0.001132 -0.001917 0.000768 -0.014654 0.011134 0.000687 8 H -0.002303 -0.002292 -0.001312 0.016578 -0.010438 -0.000617 9 C 0.002247 0.000568 0.000814 0.000902 0.000880 0.000016 10 H -0.000179 -0.001266 0.000075 0.000081 0.000155 -0.000018 11 H -0.000318 0.000439 -0.000082 0.000193 0.000039 0.000004 12 C 0.001061 0.002032 -0.000024 -0.001280 0.000958 0.000062 13 H 0.000535 0.000758 -0.000040 -0.000295 0.000107 0.000025 14 H 0.000758 0.002545 -0.000120 -0.000143 0.000084 0.000008 15 H -0.000040 -0.000120 -0.000018 -0.000251 0.000190 0.000017 16 O -0.000295 -0.000143 -0.000251 0.454698 -0.168066 -0.001195 17 O 0.000107 0.000084 0.000190 -0.168066 0.878504 0.000933 18 H 0.000025 0.000008 0.000017 -0.001195 0.000933 -0.000787 19 O -0.000859 -0.000703 -0.000313 0.005286 -0.003284 -0.000043 20 O -0.000077 0.000034 -0.000066 -0.001171 0.002069 -0.000121 19 20 1 C -0.000437 0.000167 2 H -0.000431 -0.000035 3 H 0.000706 -0.000035 4 H -0.000481 0.000076 5 C 0.003923 -0.001890 6 H 0.000813 -0.000294 7 C -0.011502 -0.000363 8 H 0.009129 -0.000087 9 C -0.003736 0.001292 10 H 0.000617 0.000112 11 H 0.000440 0.000070 12 C -0.002614 0.000087 13 H -0.000859 -0.000077 14 H -0.000703 0.000034 15 H -0.000313 -0.000066 16 O 0.005286 -0.001171 17 O -0.003284 0.002069 18 H -0.000043 -0.000121 19 O 0.004465 -0.000983 20 O -0.000983 0.004253 Mulliken charges and spin densities: 1 2 1 C -1.016888 0.006683 2 H 0.284743 -0.001981 3 H 0.309024 -0.000308 4 H 0.166274 -0.004082 5 C 0.357275 -0.022369 6 H 0.298129 0.003965 7 C 0.829043 0.020174 8 H 0.448202 -0.000392 9 C -0.602010 0.001100 10 H 0.300458 0.000270 11 H 0.227583 0.000518 12 C -1.036433 0.000490 13 H 0.297276 -0.000215 14 H 0.249499 -0.000012 15 H 0.255640 -0.000135 16 O -0.243762 0.281841 17 O -0.409985 0.712162 18 H 0.204453 -0.000740 19 O -0.541616 -0.000007 20 O -0.376904 0.003037 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.256847 0.000313 5 C 0.655404 -0.018404 7 C 1.277245 0.019783 9 C -0.073969 0.001887 12 C -0.234018 0.000128 16 O -0.243762 0.281841 17 O -0.409985 0.712162 19 O -0.541616 -0.000007 20 O -0.172452 0.002296 APT charges: 1 1 C -0.020330 2 H 0.019819 3 H 0.024465 4 H 0.005751 5 C 0.352825 6 H -0.020271 7 C 0.369630 8 H -0.010280 9 C 0.072280 10 H -0.019164 11 H -0.022549 12 C 0.051373 13 H 0.011115 14 H -0.022240 15 H -0.013631 16 O -0.326554 17 O -0.098544 18 H 0.249742 19 O -0.329315 20 O -0.274123 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029705 5 C 0.332554 7 C 0.359351 9 C 0.030566 12 C 0.026617 16 O -0.326554 17 O -0.098544 19 O -0.329315 20 O -0.024381 Electronic spatial extent (au): = 1354.0704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5610 Y= -3.0684 Z= -0.9224 Tot= 3.2527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0542 YY= -54.3495 ZZ= -54.7362 XY= 1.8183 XZ= -2.9418 YZ= -0.2049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3409 YY= 1.3638 ZZ= 0.9771 XY= 1.8183 XZ= -2.9418 YZ= -0.2049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6401 YYY= 9.0226 ZZZ= -1.0932 XYY= 14.8909 XXY= -1.5793 XXZ= -5.0260 XZZ= 3.2321 YZZ= 2.4502 YYZ= -3.2471 XYZ= -2.0394 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.7226 YYYY= -562.5028 ZZZZ= -145.9770 XXXY= -10.0842 XXXZ= -1.8014 YYYX= 23.9695 YYYZ= -7.1049 ZZZX= 3.3624 ZZZY= 0.3555 XXYY= -249.5342 XXZZ= -196.1291 YYZZ= -121.0644 XXYZ= -0.4680 YYXZ= -1.3000 ZZXY= 0.0598 N-N= 5.094807560481D+02 E-N=-2.185731710425D+03 KE= 4.950141143061D+02 Exact polarizability: 90.112 3.361 84.414 2.948 2.555 72.500 Approx polarizability: 85.992 4.590 87.262 5.299 3.190 88.527 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00242 2.71538 0.96892 0.90575 2 H(1) -0.00005 -0.20519 -0.07322 -0.06844 3 H(1) -0.00051 -2.25859 -0.80592 -0.75339 4 H(1) -0.00022 -0.98963 -0.35312 -0.33010 5 C(13) -0.01006 -11.31140 -4.03619 -3.77308 6 H(1) -0.00011 -0.47594 -0.16983 -0.15876 7 C(13) 0.00567 6.37508 2.27479 2.12650 8 H(1) -0.00011 -0.47932 -0.17103 -0.15988 9 C(13) -0.00063 -0.71067 -0.25359 -0.23705 10 H(1) 0.00000 -0.02063 -0.00736 -0.00688 11 H(1) 0.00008 0.34803 0.12419 0.11609 12 C(13) 0.00070 0.79085 0.28219 0.26380 13 H(1) -0.00001 -0.05197 -0.01854 -0.01733 14 H(1) 0.00010 0.46784 0.16694 0.15606 15 H(1) 0.00000 -0.01658 -0.00592 -0.00553 16 O(17) 0.03997 -24.23161 -8.64644 -8.08279 17 O(17) 0.03943 -23.89955 -8.52795 -7.97203 18 H(1) -0.00009 -0.40654 -0.14506 -0.13561 19 O(17) -0.00014 0.08404 0.02999 0.02803 20 O(17) -0.00098 0.59248 0.21141 0.19763 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009577 0.017407 -0.007831 2 Atom -0.003596 0.008312 -0.004716 3 Atom -0.001090 0.003782 -0.002692 4 Atom -0.006260 0.011324 -0.005064 5 Atom 0.005818 -0.000135 -0.005683 6 Atom 0.000443 -0.002580 0.002137 7 Atom 0.018718 -0.014466 -0.004253 8 Atom 0.012562 -0.008372 -0.004190 9 Atom 0.003880 -0.001657 -0.002223 10 Atom 0.001912 -0.000072 -0.001840 11 Atom 0.001995 -0.001047 -0.000947 12 Atom 0.003011 -0.001501 -0.001510 13 Atom 0.001922 -0.000922 -0.001001 14 Atom 0.001199 -0.000507 -0.000692 15 Atom 0.001904 -0.001116 -0.000788 16 Atom 0.314343 0.419684 -0.734027 17 Atom 0.596104 0.754404 -1.350508 18 Atom -0.001349 0.007216 -0.005867 19 Atom 0.006244 -0.005152 -0.001092 20 Atom -0.001101 -0.002012 0.003113 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003855 0.003522 -0.006008 2 Atom 0.007235 -0.001460 -0.003086 3 Atom 0.003800 0.001263 0.001462 4 Atom -0.000016 0.000076 0.004192 5 Atom 0.011165 0.005251 0.004537 6 Atom 0.005729 0.009720 0.007644 7 Atom -0.004686 -0.015354 0.007219 8 Atom 0.002691 -0.003198 -0.000097 9 Atom 0.002210 0.000619 0.000245 10 Atom 0.002456 0.000097 0.000055 11 Atom 0.001415 0.001516 0.000640 12 Atom 0.000183 -0.000370 0.000051 13 Atom -0.000197 0.000200 -0.000036 14 Atom 0.000503 0.000042 0.000038 15 Atom 0.000403 -0.000751 -0.000046 16 Atom -1.115022 -0.329817 0.357833 17 Atom -2.180299 -0.640006 0.645491 18 Atom -0.010475 0.003175 -0.003609 19 Atom -0.002178 0.001445 0.000046 20 Atom -0.006336 -0.005459 0.002969 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0138 -1.854 -0.662 -0.618 0.7322 -0.2148 -0.6464 1 C(13) Bbb -0.0053 -0.707 -0.252 -0.236 0.6728 0.0805 0.7354 Bcc 0.0191 2.561 0.914 0.854 0.1059 0.9733 -0.2034 Baa -0.0070 -3.741 -1.335 -1.248 0.9044 -0.4267 0.0017 2 H(1) Bbb -0.0054 -2.879 -1.027 -0.960 0.0819 0.1775 0.9807 Bcc 0.0124 6.621 2.362 2.208 0.4187 0.8868 -0.1955 Baa -0.0035 -1.883 -0.672 -0.628 0.7135 -0.2391 -0.6586 3 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.5130 -0.4619 0.7235 Bcc 0.0063 3.340 1.192 1.114 0.4772 0.8541 0.2069 Baa -0.0063 -3.355 -1.197 -1.119 0.9406 0.0794 -0.3300 4 H(1) Bbb -0.0060 -3.226 -1.151 -1.076 0.3394 -0.2204 0.9145 Bcc 0.0123 6.581 2.348 2.195 0.0001 0.9722 0.2342 Baa -0.0089 -1.188 -0.424 -0.396 -0.4912 0.8036 -0.3362 5 C(13) Bbb -0.0077 -1.033 -0.369 -0.345 -0.4358 0.1074 0.8936 Bcc 0.0166 2.222 0.793 0.741 0.7542 0.5854 0.2975 Baa -0.0089 -4.774 -1.703 -1.592 -0.4992 -0.4441 0.7440 6 H(1) Bbb -0.0070 -3.729 -1.331 -1.244 -0.6367 0.7704 0.0328 Bcc 0.0159 8.503 3.034 2.836 0.5878 0.4573 0.6674 Baa -0.0186 -2.490 -0.889 -0.831 -0.1218 0.8274 -0.5482 7 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.4749 0.5336 0.6998 Bcc 0.0277 3.721 1.328 1.241 0.8715 -0.1751 -0.4580 Baa -0.0087 -4.660 -1.663 -1.555 -0.1360 0.9879 -0.0747 8 H(1) Bbb -0.0047 -2.530 -0.903 -0.844 0.1663 0.0971 0.9813 Bcc 0.0135 7.190 2.566 2.398 0.9767 0.1211 -0.1775 Baa -0.0024 -0.327 -0.117 -0.109 -0.3097 0.9344 -0.1762 9 C(13) Bbb -0.0023 -0.306 -0.109 -0.102 -0.1471 0.1359 0.9797 Bcc 0.0047 0.633 0.226 0.211 0.9394 0.3294 0.0953 Baa -0.0018 -0.983 -0.351 -0.328 -0.0567 0.0475 0.9973 10 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 -0.5566 0.8277 -0.0711 Bcc 0.0036 1.905 0.680 0.636 0.8288 0.5591 0.0205 Baa -0.0016 -0.875 -0.312 -0.292 -0.0319 0.7678 -0.6399 11 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 -0.5025 0.5411 0.6743 Bcc 0.0032 1.709 0.610 0.570 0.8640 0.3431 0.3685 Baa -0.0016 -0.214 -0.076 -0.071 0.0874 -0.6176 0.7816 12 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.0191 0.7855 0.6185 Bcc 0.0030 0.409 0.146 0.136 0.9960 0.0391 -0.0804 Baa -0.0010 -0.544 -0.194 -0.182 -0.0481 0.2584 0.9648 13 H(1) Bbb -0.0009 -0.496 -0.177 -0.165 0.0844 0.9635 -0.2539 Bcc 0.0019 1.040 0.371 0.347 0.9953 -0.0692 0.0682 Baa -0.0007 -0.376 -0.134 -0.125 0.0826 -0.3892 0.9174 14 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 -0.2514 0.8827 0.3971 Bcc 0.0013 0.714 0.255 0.238 0.9644 0.2634 0.0249 Baa -0.0012 -0.631 -0.225 -0.210 -0.1821 0.9546 -0.2359 15 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 0.2078 0.2719 0.9396 Bcc 0.0021 1.147 0.409 0.382 0.9611 0.1221 -0.2478 Baa -0.8369 60.555 21.607 20.199 0.0740 -0.2118 0.9745 16 O(17) Bbb -0.7485 54.161 19.326 18.066 0.7341 0.6730 0.0905 Bcc 1.5854 -114.715 -40.933 -38.265 -0.6750 0.7087 0.2053 Baa -1.5427 111.627 39.831 37.235 0.3654 0.0864 0.9268 17 O(17) Bbb -1.5023 108.703 38.788 36.259 0.6355 0.7044 -0.3162 Bcc 3.0449 -220.329 -78.619 -73.494 -0.6802 0.7045 0.2025 Baa -0.0086 -4.592 -1.639 -1.532 0.8188 0.4655 -0.3359 18 H(1) Bbb -0.0067 -3.583 -1.279 -1.195 0.1687 0.3641 0.9159 Bcc 0.0153 8.175 2.917 2.727 -0.5487 0.8067 -0.2196 Baa -0.0056 0.403 0.144 0.135 0.1892 0.9794 -0.0711 19 O(17) Bbb -0.0013 0.095 0.034 0.032 -0.1583 0.1019 0.9821 Bcc 0.0069 -0.499 -0.178 -0.166 0.9691 -0.1745 0.1743 Baa -0.0082 0.593 0.211 0.198 0.7284 0.6616 0.1780 20 O(17) Bbb -0.0019 0.137 0.049 0.046 0.3527 -0.5849 0.7305 Bcc 0.0101 -0.730 -0.261 -0.244 -0.5874 0.4693 0.6593 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1426 0.0009 0.0014 0.0017 2.4886 5.9828 Low frequencies --- 61.3610 85.6148 101.8694 Diagonal vibrational polarizability: 9.2287879 21.6419552 23.3345161 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 -- 61.3465 85.6114 101.8601 Red. masses -- 4.9165 2.0355 4.5959 Frc consts -- 0.0109 0.0088 0.0281 IR Inten -- 1.1116 0.1813 1.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.25 -0.01 -0.01 0.06 -0.05 0.09 0.11 2 1 0.09 0.19 0.25 -0.07 0.04 0.06 -0.26 0.05 0.10 3 1 0.02 -0.06 0.41 0.03 -0.04 0.05 0.08 0.06 -0.05 4 1 0.02 -0.02 0.23 0.01 -0.01 0.13 0.03 0.16 0.31 5 6 -0.03 -0.08 0.05 0.01 -0.03 -0.01 -0.03 0.07 0.06 6 1 -0.08 -0.25 0.06 0.05 -0.08 -0.02 -0.01 0.05 0.06 7 6 -0.02 -0.04 0.03 0.00 -0.01 -0.07 -0.07 0.06 0.01 8 1 -0.07 -0.11 0.05 -0.03 -0.03 -0.06 -0.12 0.03 0.03 9 6 -0.04 0.01 -0.10 -0.04 0.06 -0.13 -0.03 0.02 -0.10 10 1 -0.11 -0.02 -0.13 -0.02 -0.05 -0.40 0.04 -0.04 -0.27 11 1 0.04 0.07 -0.12 -0.16 0.33 -0.15 -0.03 0.19 -0.12 12 6 -0.07 0.02 -0.18 0.06 -0.06 0.16 -0.06 -0.18 0.02 13 1 0.00 0.06 -0.15 0.11 0.11 0.51 -0.10 -0.10 0.23 14 1 -0.08 0.07 -0.28 -0.02 0.08 -0.01 -0.02 -0.18 -0.15 15 1 -0.16 -0.04 -0.16 0.15 -0.44 0.19 -0.08 -0.42 0.05 16 8 -0.05 -0.02 -0.16 0.00 -0.03 -0.01 -0.05 0.10 0.06 17 8 0.10 0.12 -0.22 -0.10 0.06 0.02 0.28 -0.21 -0.04 18 1 0.02 0.00 0.26 0.04 0.01 0.05 0.04 -0.07 -0.22 19 8 0.06 0.01 0.09 0.06 0.02 -0.05 -0.11 0.05 0.02 20 8 0.01 -0.06 0.23 0.02 -0.01 0.01 0.08 0.04 -0.12 4 5 6 A A A Frequencies -- 115.2544 186.7484 203.6398 Red. masses -- 6.3539 1.8833 1.9372 Frc consts -- 0.0497 0.0387 0.0473 IR Inten -- 4.2854 0.0511 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.14 0.01 -0.05 0.06 0.04 0.03 2 1 0.11 0.01 -0.05 0.48 0.05 -0.04 -0.16 0.02 0.02 3 1 -0.05 0.01 0.01 -0.01 0.01 0.19 0.23 -0.03 -0.12 4 1 -0.04 0.01 -0.17 0.03 -0.03 -0.37 0.16 0.17 0.24 5 6 -0.05 0.03 0.01 0.00 -0.01 0.03 0.01 0.00 -0.04 6 1 -0.11 0.06 0.01 -0.01 0.03 0.03 0.07 -0.02 -0.04 7 6 -0.03 0.00 0.09 -0.03 -0.06 0.03 -0.03 -0.05 -0.08 8 1 -0.02 -0.10 0.11 -0.05 -0.06 0.03 -0.03 -0.09 -0.07 9 6 0.00 -0.03 -0.01 -0.07 0.00 -0.01 -0.06 -0.01 -0.05 10 1 0.02 -0.03 -0.03 -0.15 -0.03 -0.05 -0.07 -0.02 -0.05 11 1 0.07 0.01 -0.02 -0.07 0.07 -0.02 -0.14 -0.01 -0.04 12 6 -0.08 -0.14 -0.07 -0.02 0.11 0.00 0.03 0.08 0.05 13 1 -0.16 -0.16 -0.08 0.25 0.27 0.22 -0.17 -0.09 -0.23 14 1 -0.01 -0.22 -0.11 -0.16 0.35 -0.27 0.05 -0.06 0.50 15 1 -0.15 -0.12 -0.06 -0.12 -0.20 0.04 0.28 0.48 -0.03 16 8 -0.01 -0.02 -0.03 -0.07 0.08 0.05 -0.09 0.10 0.03 17 8 -0.18 0.19 0.02 0.04 -0.01 0.02 -0.01 -0.03 0.01 18 1 0.25 -0.21 -0.52 0.01 -0.09 -0.06 0.06 -0.11 0.00 19 8 -0.10 0.03 0.20 -0.01 -0.07 0.00 0.00 -0.02 -0.02 20 8 0.43 -0.06 -0.10 0.01 -0.05 -0.05 0.08 -0.10 0.03 7 8 9 A A A Frequencies -- 225.7326 266.3845 295.1102 Red. masses -- 1.1664 3.8265 2.6508 Frc consts -- 0.0350 0.1600 0.1360 IR Inten -- 0.7739 7.7796 3.3924 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.07 0.01 0.04 -0.02 0.13 0.10 2 1 0.46 0.16 0.02 0.00 0.12 0.05 0.16 0.43 0.11 3 1 -0.25 0.05 0.39 -0.21 0.07 0.16 -0.16 0.09 0.42 4 1 -0.15 -0.17 -0.38 -0.13 -0.16 -0.01 -0.10 -0.04 0.00 5 6 -0.01 0.00 0.01 0.06 0.03 -0.02 0.00 0.04 -0.12 6 1 0.00 -0.01 0.01 0.11 0.02 -0.03 0.04 -0.04 -0.12 7 6 -0.02 0.02 -0.01 0.02 -0.05 -0.02 0.02 0.03 -0.10 8 1 -0.05 0.02 -0.01 -0.01 -0.17 0.01 0.10 0.02 -0.11 9 6 -0.02 0.03 -0.04 0.01 -0.01 -0.14 0.08 -0.07 0.06 10 1 0.00 0.01 -0.09 -0.09 -0.08 -0.27 0.14 0.03 0.26 11 1 -0.04 0.07 -0.05 -0.03 0.17 -0.16 0.07 -0.30 0.09 12 6 -0.03 -0.06 0.02 0.14 0.13 -0.01 0.08 -0.01 -0.01 13 1 -0.27 -0.18 -0.13 0.16 0.11 -0.05 0.28 0.09 0.10 14 1 0.07 -0.24 0.28 0.05 0.18 0.20 0.01 0.14 -0.21 15 1 0.11 0.18 -0.02 0.33 0.22 -0.04 -0.03 -0.18 0.02 16 8 0.01 -0.02 0.01 0.16 -0.08 0.00 -0.02 0.03 -0.04 17 8 0.02 -0.02 0.01 0.06 0.04 0.03 -0.12 -0.15 0.01 18 1 0.02 0.01 0.05 -0.24 0.07 -0.36 -0.01 0.02 -0.06 19 8 0.02 0.03 -0.03 -0.26 -0.05 0.15 -0.05 0.05 -0.01 20 8 0.00 0.02 0.01 -0.08 -0.04 -0.03 0.05 -0.04 0.05 10 11 12 A A A Frequencies -- 306.2840 356.8208 406.8940 Red. masses -- 3.6812 4.2935 1.1239 Frc consts -- 0.2035 0.3221 0.1096 IR Inten -- 3.0695 3.4315 121.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.05 0.17 0.10 0.00 -0.01 -0.03 0.00 2 1 0.17 -0.01 0.04 0.06 0.14 0.00 0.00 -0.05 0.00 3 1 0.48 -0.20 0.00 0.36 -0.06 -0.04 -0.03 -0.01 -0.01 4 1 0.33 0.29 0.13 0.26 0.30 0.13 -0.01 -0.05 -0.01 5 6 -0.01 -0.07 0.00 0.05 0.04 -0.06 0.01 -0.01 0.01 6 1 -0.12 -0.14 0.01 0.13 0.03 -0.07 0.02 -0.02 0.01 7 6 0.04 0.01 0.09 -0.06 0.04 -0.10 0.02 0.00 -0.01 8 1 0.07 -0.05 0.10 -0.02 0.08 -0.11 0.02 0.02 -0.02 9 6 0.03 0.08 -0.04 -0.15 0.04 0.08 0.00 0.02 0.01 10 1 0.00 0.00 -0.21 -0.11 0.08 0.16 0.00 0.02 0.01 11 1 0.07 0.27 -0.07 -0.22 -0.09 0.10 -0.01 0.00 0.01 12 6 0.01 0.02 -0.03 -0.23 0.00 0.05 -0.02 -0.01 0.00 13 1 -0.09 -0.03 -0.09 -0.26 0.01 0.09 -0.04 -0.01 0.01 14 1 0.06 -0.07 0.06 -0.18 -0.04 -0.08 0.00 -0.03 -0.01 15 1 0.04 0.12 -0.04 -0.35 -0.07 0.07 -0.04 -0.01 0.01 16 8 -0.05 -0.08 -0.06 0.25 -0.14 -0.03 -0.03 0.02 0.01 17 8 -0.15 -0.16 -0.03 0.03 0.00 0.05 0.01 0.00 0.00 18 1 -0.10 0.19 -0.15 -0.05 0.00 -0.05 -0.37 0.63 -0.66 19 8 -0.03 0.02 0.12 -0.09 0.04 -0.07 0.03 0.00 -0.02 20 8 -0.06 0.17 -0.07 0.01 -0.09 0.06 0.01 -0.03 0.05 13 14 15 A A A Frequencies -- 460.6043 478.9699 540.4492 Red. masses -- 3.1201 4.2160 3.6679 Frc consts -- 0.3900 0.5699 0.6312 IR Inten -- 1.1324 18.7551 8.1319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.02 -0.05 0.20 -0.03 0.04 -0.15 0.03 2 1 -0.22 0.23 0.02 -0.04 0.12 -0.03 0.07 -0.24 0.02 3 1 -0.24 0.15 0.09 0.01 0.18 -0.08 -0.01 -0.09 -0.02 4 1 -0.11 -0.28 0.18 -0.03 0.30 -0.05 0.01 -0.19 -0.04 5 6 0.13 0.00 -0.15 -0.10 0.17 0.10 0.07 -0.07 0.01 6 1 0.16 0.03 -0.15 -0.35 0.22 0.12 0.11 -0.16 0.01 7 6 0.14 -0.10 0.03 -0.01 0.05 0.21 0.08 0.13 -0.04 8 1 0.32 -0.19 0.03 -0.12 0.20 0.19 0.20 0.28 -0.09 9 6 -0.04 0.09 0.05 0.07 0.09 -0.01 0.14 0.24 0.06 10 1 -0.18 -0.02 -0.13 -0.02 -0.04 -0.26 0.14 0.20 -0.05 11 1 -0.06 0.27 0.02 0.18 0.41 -0.07 0.16 0.33 0.04 12 6 -0.15 0.00 0.02 0.05 0.01 -0.02 0.00 0.01 -0.01 13 1 -0.29 -0.05 -0.01 -0.04 -0.03 -0.06 -0.21 -0.03 0.02 14 1 -0.01 -0.16 -0.07 0.10 -0.07 0.02 0.21 -0.21 -0.19 15 1 -0.28 0.00 0.03 0.05 0.07 -0.03 -0.19 -0.05 0.02 16 8 0.04 0.13 -0.03 0.07 -0.05 -0.07 -0.07 0.05 0.01 17 8 -0.04 -0.03 0.01 -0.07 -0.07 -0.02 -0.02 0.00 -0.01 18 1 0.02 -0.05 0.06 -0.08 0.00 -0.07 0.03 -0.30 0.11 19 8 0.08 -0.12 0.10 0.08 -0.15 -0.08 -0.18 0.03 -0.05 20 8 -0.04 0.02 -0.06 -0.03 -0.21 0.00 -0.01 -0.17 0.03 16 17 18 A A A Frequencies -- 650.3920 777.0147 832.4857 Red. masses -- 3.4355 1.3506 3.4531 Frc consts -- 0.8562 0.4805 1.4100 IR Inten -- 1.9511 1.0889 7.3840 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.06 0.00 -0.03 0.00 0.02 0.17 -0.01 2 1 0.00 -0.51 0.05 0.00 0.04 0.00 -0.04 -0.20 -0.02 3 1 -0.21 0.25 -0.23 0.01 -0.06 0.05 -0.22 0.54 -0.32 4 1 -0.07 -0.36 -0.08 0.00 -0.03 0.03 -0.08 -0.04 -0.15 5 6 0.17 0.08 0.18 -0.01 -0.01 -0.03 0.20 0.09 0.13 6 1 0.02 -0.12 0.20 -0.02 0.01 -0.03 0.32 -0.09 0.12 7 6 -0.05 0.03 0.04 0.00 -0.01 0.03 0.08 -0.05 -0.09 8 1 -0.30 0.09 0.06 0.11 0.13 -0.01 0.07 -0.05 -0.09 9 6 -0.06 -0.09 -0.04 0.00 -0.09 0.08 0.01 -0.03 0.02 10 1 -0.06 -0.05 0.04 0.00 -0.32 -0.47 -0.02 -0.10 -0.13 11 1 -0.06 -0.16 -0.03 -0.13 0.48 0.01 -0.15 0.11 0.02 12 6 -0.03 0.00 0.01 0.00 -0.03 0.02 -0.03 0.01 0.03 13 1 0.04 0.03 0.03 0.31 -0.09 -0.31 0.02 -0.04 -0.10 14 1 -0.13 0.10 0.11 -0.10 0.13 -0.09 0.01 -0.01 -0.09 15 1 0.09 0.01 0.00 -0.25 0.26 0.01 -0.22 0.09 0.04 16 8 0.12 0.15 -0.13 0.02 0.02 0.00 -0.18 -0.20 0.03 17 8 -0.12 -0.10 -0.05 0.00 0.00 0.01 -0.01 0.01 -0.06 18 1 0.02 -0.02 0.02 0.01 0.01 0.00 0.03 -0.03 0.04 19 8 -0.02 0.03 -0.03 -0.03 0.05 -0.06 -0.02 0.00 0.00 20 8 0.02 0.01 0.01 0.02 0.02 0.02 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 906.7742 957.0605 964.3203 Red. masses -- 1.7283 1.6633 2.4781 Frc consts -- 0.8373 0.8976 1.3577 IR Inten -- 4.0286 5.9979 30.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.05 -0.06 0.03 0.03 0.02 -0.05 0.00 2 1 -0.20 0.36 -0.05 0.15 -0.19 0.03 0.00 0.05 0.00 3 1 -0.10 -0.01 0.17 0.09 -0.04 -0.09 0.01 -0.07 0.07 4 1 0.09 -0.39 0.32 -0.06 0.32 -0.22 0.03 -0.12 0.08 5 6 0.10 0.03 -0.06 -0.03 -0.03 0.01 0.03 0.05 -0.02 6 1 -0.04 0.30 -0.06 0.05 -0.20 0.01 0.08 0.10 -0.03 7 6 -0.01 0.04 0.13 0.14 0.06 0.00 -0.06 0.17 -0.07 8 1 0.01 0.21 0.09 0.36 0.14 -0.05 -0.17 -0.04 -0.01 9 6 -0.01 -0.04 -0.02 0.04 -0.07 -0.04 0.01 0.01 -0.04 10 1 -0.08 -0.03 0.03 0.02 -0.08 -0.06 0.53 0.13 -0.06 11 1 0.28 -0.04 -0.06 0.30 -0.03 -0.09 -0.19 -0.06 0.00 12 6 -0.06 0.00 -0.02 -0.14 0.00 0.00 -0.04 -0.06 0.05 13 1 -0.01 0.08 0.15 0.03 0.10 0.15 0.38 -0.06 -0.24 14 1 -0.20 0.12 0.24 -0.39 0.23 0.32 -0.28 0.27 0.00 15 1 0.28 -0.07 -0.05 0.24 0.01 -0.04 -0.17 0.27 0.03 16 8 -0.07 -0.06 0.02 0.00 0.01 0.00 -0.02 -0.02 0.00 17 8 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.04 0.01 0.00 19 8 -0.02 0.03 -0.05 0.00 0.02 0.01 0.11 0.00 0.15 20 8 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.07 -0.11 -0.08 22 23 24 A A A Frequencies -- 1031.3240 1048.4361 1080.3358 Red. masses -- 2.3844 3.0037 2.8392 Frc consts -- 1.4942 1.9453 1.9524 IR Inten -- 3.7120 2.1577 14.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.01 -0.04 -0.08 0.02 0.06 0.07 -0.03 2 1 -0.12 -0.18 0.00 0.13 0.01 0.03 -0.21 0.07 -0.04 3 1 -0.19 0.44 -0.25 0.14 -0.29 0.13 -0.18 0.31 -0.09 4 1 -0.05 -0.18 -0.09 0.03 0.18 0.01 -0.01 -0.27 0.06 5 6 -0.01 -0.14 -0.06 0.02 0.12 0.03 -0.06 -0.12 0.01 6 1 0.12 -0.41 -0.07 -0.01 0.26 0.03 -0.23 -0.17 0.02 7 6 -0.08 0.03 0.06 0.10 -0.05 0.01 -0.04 -0.14 0.04 8 1 0.22 0.11 0.00 0.16 -0.05 0.00 -0.25 -0.28 0.09 9 6 -0.13 0.05 0.08 -0.05 -0.09 0.01 0.19 -0.03 -0.08 10 1 -0.20 0.01 0.05 -0.49 -0.20 -0.01 0.29 0.00 -0.05 11 1 0.03 0.12 0.05 -0.17 -0.02 0.02 0.26 -0.07 -0.08 12 6 0.09 -0.08 -0.09 0.05 0.05 -0.02 -0.09 0.08 0.10 13 1 0.18 -0.01 0.00 -0.28 0.00 0.08 -0.18 0.03 0.02 14 1 -0.02 0.02 0.09 0.29 -0.23 -0.11 0.00 0.00 -0.06 15 1 0.35 -0.10 -0.12 -0.06 -0.16 0.02 -0.34 0.11 0.13 16 8 0.02 0.00 0.00 -0.02 -0.01 0.00 0.03 0.02 -0.01 17 8 0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 18 1 -0.03 0.02 -0.01 -0.02 0.04 0.05 -0.02 0.04 0.01 19 8 0.04 0.10 0.04 0.06 0.22 0.06 0.01 0.15 -0.01 20 8 -0.04 -0.07 -0.05 -0.07 -0.14 -0.10 -0.03 -0.06 -0.04 25 26 27 A A A Frequencies -- 1138.2226 1141.6298 1160.6314 Red. masses -- 2.2521 2.3312 2.0600 Frc consts -- 1.7190 1.7901 1.6349 IR Inten -- 20.6193 0.8613 4.9574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.09 0.00 -0.06 0.11 0.07 -0.02 0.03 2 1 0.11 0.38 -0.07 0.18 -0.43 0.11 -0.10 -0.10 0.02 3 1 0.15 -0.30 0.13 0.09 -0.04 -0.10 -0.11 0.13 0.00 4 1 0.01 0.43 0.00 -0.05 0.02 -0.14 0.03 -0.22 0.07 5 6 0.15 -0.09 0.09 -0.01 0.17 -0.11 -0.11 0.07 0.04 6 1 0.27 -0.08 0.09 0.31 0.19 -0.14 -0.45 0.30 0.07 7 6 -0.02 -0.12 0.06 -0.15 -0.14 0.00 0.16 -0.11 -0.02 8 1 -0.20 -0.18 0.10 0.06 -0.35 0.01 0.27 -0.20 -0.02 9 6 -0.02 0.11 0.02 0.07 0.06 0.08 -0.06 0.11 -0.03 10 1 0.13 0.18 0.10 0.19 0.04 -0.06 0.03 0.20 0.14 11 1 0.05 -0.01 0.03 0.39 0.23 0.01 -0.19 -0.17 0.03 12 6 0.00 -0.08 -0.01 -0.04 -0.01 -0.03 0.00 -0.10 0.00 13 1 0.30 -0.03 -0.08 0.05 0.07 0.10 0.36 -0.07 -0.14 14 1 -0.18 0.14 0.05 -0.11 0.05 0.14 -0.21 0.17 0.02 15 1 0.11 0.11 -0.04 0.19 -0.02 -0.05 0.08 0.16 -0.04 16 8 0.01 0.03 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 17 8 -0.02 -0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 18 1 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.00 0.03 19 8 -0.02 0.07 -0.03 0.02 0.02 -0.02 -0.04 0.04 -0.04 20 8 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1189.8435 1228.8589 1288.6530 Red. masses -- 2.5804 4.5571 1.3994 Frc consts -- 2.1524 4.0546 1.3692 IR Inten -- 2.0126 10.6380 2.9089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.09 0.03 0.02 0.02 0.01 -0.02 -0.05 2 1 0.19 -0.32 0.08 -0.07 -0.09 0.02 -0.05 0.10 -0.04 3 1 0.12 -0.01 -0.17 -0.05 0.12 -0.04 -0.05 -0.05 0.12 4 1 -0.08 0.18 -0.21 -0.01 -0.07 -0.04 0.05 -0.04 0.12 5 6 0.08 0.01 -0.18 -0.10 -0.08 0.01 -0.04 0.05 0.07 6 1 0.03 -0.15 -0.17 0.60 0.44 -0.05 0.32 -0.16 0.05 7 6 0.03 0.04 0.21 0.01 0.03 0.06 -0.08 -0.03 -0.01 8 1 0.00 -0.06 0.24 0.24 0.05 0.03 0.59 0.17 -0.13 9 6 -0.05 0.00 -0.14 -0.02 -0.02 -0.07 -0.04 0.01 -0.06 10 1 -0.01 0.15 0.19 -0.02 0.04 0.07 -0.10 0.06 0.09 11 1 -0.16 -0.34 -0.07 0.06 -0.14 -0.06 0.48 -0.07 -0.13 12 6 0.04 -0.01 0.09 0.02 0.01 0.05 0.03 0.00 0.07 13 1 0.08 -0.13 -0.21 0.00 -0.06 -0.10 0.05 -0.10 -0.16 14 1 0.08 0.01 -0.22 0.05 0.00 -0.11 0.06 0.01 -0.17 15 1 -0.33 0.16 0.11 -0.17 0.06 0.06 -0.17 0.10 0.08 16 8 -0.04 -0.02 -0.01 0.12 0.03 0.29 -0.01 0.00 -0.05 17 8 0.03 0.01 0.05 -0.11 -0.02 -0.32 0.01 0.00 0.04 18 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.01 -0.01 19 8 -0.03 0.01 -0.07 -0.01 -0.01 -0.01 0.01 -0.01 0.01 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1322.3268 1339.5038 1381.8858 Red. masses -- 1.2121 1.2391 1.3784 Frc consts -- 1.2487 1.3099 1.5508 IR Inten -- 0.4214 3.6751 1.8827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.02 0.02 0.03 0.01 -0.01 0.04 2 1 -0.02 0.05 -0.03 0.06 -0.03 0.03 -0.03 0.09 0.03 3 1 -0.02 -0.05 0.09 0.07 0.01 -0.10 -0.08 0.16 -0.13 4 1 0.03 -0.09 0.10 -0.06 0.04 -0.09 -0.01 0.17 -0.14 5 6 -0.03 0.03 0.04 0.06 -0.05 0.00 0.02 -0.11 0.04 6 1 0.24 -0.26 0.03 -0.25 0.37 0.02 0.11 0.70 0.01 7 6 0.00 0.04 0.06 -0.04 -0.07 0.01 -0.02 0.08 -0.02 8 1 0.38 -0.47 0.12 0.31 0.47 -0.14 0.17 -0.50 0.07 9 6 -0.01 -0.03 0.01 -0.05 -0.01 -0.01 0.00 -0.02 0.01 10 1 0.46 0.03 -0.09 0.58 0.08 -0.11 -0.12 -0.04 0.02 11 1 -0.40 -0.01 0.06 -0.09 -0.05 0.00 0.14 0.06 -0.02 12 6 0.00 0.04 -0.05 0.00 0.04 -0.01 0.01 0.00 0.01 13 1 -0.13 0.06 0.09 -0.08 0.03 0.00 -0.04 -0.02 0.00 14 1 0.05 -0.06 0.07 0.11 -0.08 -0.02 -0.01 0.03 0.00 15 1 0.07 -0.13 -0.04 0.05 -0.11 -0.01 -0.05 0.01 0.01 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 18 1 0.00 -0.01 0.00 0.01 0.02 0.02 -0.05 -0.12 -0.10 19 8 -0.01 0.00 -0.04 0.00 0.01 0.02 0.00 0.00 -0.02 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1391.7113 1407.0551 1421.8524 Red. masses -- 1.3722 1.4828 1.2797 Frc consts -- 1.5659 1.7296 1.5243 IR Inten -- 1.3012 0.9253 5.4213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.03 -0.03 0.01 0.01 -0.08 0.02 2 1 0.09 -0.05 -0.01 -0.15 0.10 0.01 -0.02 0.33 0.02 3 1 0.09 -0.08 0.00 -0.11 0.11 -0.02 -0.20 0.23 -0.19 4 1 -0.02 -0.09 0.06 0.01 0.07 -0.11 0.07 0.30 -0.09 5 6 0.06 0.01 -0.01 -0.09 0.01 -0.01 0.01 0.03 -0.01 6 1 -0.51 -0.19 0.04 0.53 0.09 -0.06 -0.14 -0.15 0.00 7 6 0.03 0.05 -0.04 0.12 -0.02 0.01 -0.03 0.01 0.00 8 1 -0.04 -0.41 0.05 -0.49 0.14 0.07 0.11 -0.02 -0.01 9 6 -0.12 -0.03 0.03 -0.10 -0.01 0.02 0.04 0.00 -0.01 10 1 0.21 0.01 -0.04 0.36 0.04 -0.09 -0.08 -0.01 0.02 11 1 0.58 0.11 -0.09 0.27 0.02 -0.04 -0.11 -0.01 0.01 12 6 0.02 0.03 0.03 -0.01 0.03 0.01 -0.10 0.03 0.04 13 1 0.02 -0.05 -0.14 0.08 -0.01 -0.13 0.37 0.03 -0.23 14 1 0.12 -0.08 -0.09 0.13 -0.13 -0.04 0.23 -0.30 -0.19 15 1 0.01 -0.09 0.03 0.08 -0.14 0.01 0.40 -0.12 -0.01 16 8 0.01 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 0.02 17 8 -0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 -0.01 18 1 0.00 0.00 0.01 0.05 0.16 0.11 -0.04 -0.11 -0.08 19 8 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1423.6219 1430.2280 1487.7191 Red. masses -- 1.2477 1.1497 1.0736 Frc consts -- 1.4899 1.3857 1.4000 IR Inten -- 25.8801 38.3769 3.6507 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.03 -0.01 0.02 -0.01 -0.01 0.00 -0.01 2 1 -0.04 0.41 0.03 0.03 -0.09 0.00 0.10 -0.11 0.00 3 1 -0.23 0.26 -0.24 0.05 -0.05 0.04 -0.10 0.05 0.07 4 1 0.08 0.34 -0.12 -0.01 -0.06 0.03 0.06 0.07 0.15 5 6 0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 6 1 -0.16 -0.17 0.01 -0.02 0.10 0.01 0.00 0.04 -0.01 7 6 -0.01 -0.01 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 8 1 0.06 -0.01 -0.01 0.10 -0.10 0.00 -0.02 0.05 -0.01 9 6 -0.02 0.00 0.00 0.03 0.00 -0.01 0.01 -0.06 -0.04 10 1 0.08 0.03 0.02 -0.13 -0.02 0.02 0.05 0.25 0.61 11 1 0.05 0.05 -0.01 -0.06 0.00 0.01 -0.11 0.63 -0.10 12 6 0.07 -0.02 -0.03 -0.03 0.01 0.02 0.00 0.01 0.00 13 1 -0.29 -0.02 0.18 0.12 0.01 -0.06 0.01 -0.05 -0.13 14 1 -0.17 0.23 0.14 0.07 -0.09 -0.08 -0.04 0.02 0.10 15 1 -0.30 0.09 0.01 0.14 0.00 -0.01 -0.04 -0.17 0.02 16 8 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.09 0.26 0.18 0.24 0.74 0.51 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1496.6891 1501.8714 1504.9855 Red. masses -- 1.0508 1.0397 1.0489 Frc consts -- 1.3869 1.3818 1.3998 IR Inten -- 8.2699 7.0871 4.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.01 0.00 0.00 -0.04 -0.01 -0.03 2 1 -0.29 -0.42 -0.03 0.06 0.05 0.00 0.62 -0.11 0.00 3 1 -0.39 0.07 0.56 0.05 0.00 -0.08 -0.22 0.23 -0.13 4 1 0.15 0.45 0.03 -0.01 -0.06 0.01 0.19 0.08 0.61 5 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 6 1 -0.10 0.03 -0.01 0.00 0.00 0.00 0.05 0.07 -0.02 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.00 0.00 0.04 0.00 -0.01 -0.05 0.02 0.00 9 6 0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 0.01 0.01 10 1 0.03 -0.04 -0.11 -0.09 -0.01 -0.06 0.02 -0.06 -0.15 11 1 0.03 -0.10 0.02 0.03 -0.11 0.00 0.03 -0.14 0.02 12 6 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.00 13 1 0.03 0.01 0.00 0.40 0.09 -0.09 -0.02 0.01 0.03 14 1 0.01 -0.03 0.07 0.08 -0.25 0.62 0.01 0.00 -0.04 15 1 -0.06 -0.04 0.01 -0.46 -0.33 0.07 0.02 0.04 -0.01 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1514.2949 3049.8940 3056.2452 Red. masses -- 1.0554 1.0665 1.0375 Frc consts -- 1.4259 5.8448 5.7095 IR Inten -- 6.6774 15.6202 27.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 1 -0.01 0.00 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 4 1 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.03 -0.04 -0.21 0.00 0.00 -0.02 9 6 -0.03 -0.03 -0.02 0.00 -0.04 -0.06 0.00 -0.01 0.00 10 1 0.07 0.05 0.12 -0.08 0.34 -0.17 -0.01 0.06 -0.03 11 1 0.05 0.13 -0.05 0.13 0.11 0.87 0.01 0.00 0.05 12 6 -0.02 -0.03 -0.03 0.00 0.00 0.01 0.04 -0.01 -0.03 13 1 0.27 0.30 0.55 0.01 -0.02 0.01 -0.09 0.39 -0.18 14 1 0.24 -0.33 -0.03 -0.02 -0.02 0.00 -0.43 -0.35 -0.10 15 1 -0.13 0.55 -0.06 -0.01 -0.01 -0.12 0.09 0.07 0.68 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3070.6929 3071.2979 3097.9570 Red. masses -- 1.0374 1.0811 1.0873 Frc consts -- 5.7633 6.0083 6.1481 IR Inten -- 7.2956 3.8681 7.3434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 -0.02 0.00 0.57 0.00 0.00 -0.10 0.01 0.00 -0.15 3 1 -0.34 -0.37 -0.19 0.06 0.07 0.04 -0.04 -0.04 -0.02 4 1 0.55 -0.13 -0.18 -0.12 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.08 6 1 0.00 0.00 -0.01 -0.02 0.00 -0.23 0.07 0.02 0.92 7 6 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.00 0.00 -0.01 8 1 0.02 0.03 0.17 0.12 0.17 0.89 0.02 0.03 0.17 9 6 0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 -0.02 0.02 10 1 -0.02 0.08 -0.04 -0.05 0.19 -0.09 -0.06 0.25 -0.11 11 1 0.00 0.00 -0.02 0.03 0.02 0.14 -0.01 -0.01 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.05 0.02 14 1 0.01 0.00 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3106.2386 3126.1866 3148.9779 Red. masses -- 1.0962 1.1019 1.1022 Frc consts -- 6.2315 6.3448 6.4394 IR Inten -- 15.8546 33.2034 12.9108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.01 2 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.15 3 1 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.19 -0.22 -0.12 4 1 -0.09 0.02 0.03 0.02 -0.01 -0.01 -0.39 0.10 0.13 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 -0.26 0.00 0.00 0.02 0.00 0.00 0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.04 -0.20 0.01 0.01 0.05 0.00 0.00 -0.01 9 6 0.02 -0.06 0.06 0.00 0.01 -0.02 0.00 -0.01 0.01 10 1 -0.16 0.72 -0.31 0.03 -0.13 0.06 -0.03 0.11 -0.05 11 1 -0.05 -0.06 -0.36 0.02 0.03 0.18 -0.01 -0.01 -0.05 12 6 -0.01 0.01 -0.02 -0.05 -0.03 -0.06 -0.01 -0.07 0.03 13 1 0.05 -0.20 0.09 0.01 -0.10 0.03 -0.16 0.65 -0.28 14 1 0.08 0.07 0.01 0.55 0.45 0.10 0.26 0.20 0.06 15 1 0.02 0.02 0.16 0.07 0.06 0.63 -0.03 -0.03 -0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.6659 3157.3552 3803.7150 Red. masses -- 1.1019 1.1027 1.0682 Frc consts -- 6.4449 6.4767 9.1055 IR Inten -- 16.8711 8.5495 35.3300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.03 -0.03 -0.04 -0.08 0.00 0.00 0.00 2 1 0.00 0.00 -0.35 -0.03 -0.01 0.70 0.00 0.00 0.00 3 1 0.22 0.26 0.14 0.43 0.48 0.23 0.00 0.00 0.00 4 1 0.61 -0.15 -0.19 -0.08 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.05 0.01 0.00 0.13 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 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 0.14 -0.06 -0.02 0.08 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.11 0.41 -0.18 -0.02 0.06 -0.03 0.00 0.00 0.00 14 1 0.16 0.12 0.04 0.02 0.02 0.01 0.00 0.00 0.00 15 1 -0.02 -0.02 -0.13 0.00 0.00 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.06 -0.43 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 852.785441434.491302027.78930 X 0.99987 0.00280 -0.01563 Y -0.00279 1.00000 0.00091 Z 0.01563 -0.00087 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10157 0.06038 0.04271 Rotational constants (GHZ): 2.11629 1.25811 0.89000 Zero-point vibrational energy 436341.9 (Joules/Mol) 104.28821 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.26 123.18 146.55 165.83 268.69 (Kelvin) 292.99 324.78 383.27 424.60 440.67 513.38 585.43 662.71 689.13 777.58 935.77 1117.95 1197.76 1304.64 1376.99 1387.44 1483.84 1508.46 1554.36 1637.65 1642.55 1669.89 1711.92 1768.05 1854.08 1902.53 1927.24 1988.22 2002.36 2024.44 2045.73 2048.27 2057.78 2140.49 2153.40 2160.86 2165.34 2178.73 4388.11 4397.25 4418.04 4418.91 4457.26 4469.18 4497.88 4530.67 4533.10 4542.72 5472.69 Zero-point correction= 0.166194 (Hartree/Particle) Thermal correction to Energy= 0.177057 Thermal correction to Enthalpy= 0.178001 Thermal correction to Gibbs Free Energy= 0.129193 Sum of electronic and zero-point Energies= -497.695630 Sum of electronic and thermal Energies= -497.684768 Sum of electronic and thermal Enthalpies= -497.683823 Sum of electronic and thermal Free Energies= -497.732631 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.105 38.219 102.725 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.296 Vibrational 109.327 32.258 31.438 Vibration 1 0.597 1.973 4.413 Vibration 2 0.601 1.959 3.758 Vibration 3 0.604 1.948 3.418 Vibration 4 0.608 1.937 3.178 Vibration 5 0.632 1.858 2.260 Vibration 6 0.639 1.835 2.100 Vibration 7 0.650 1.802 1.913 Vibration 8 0.672 1.735 1.620 Vibration 9 0.689 1.683 1.444 Vibration 10 0.697 1.662 1.382 Vibration 11 0.732 1.561 1.136 Vibration 12 0.772 1.455 0.938 Vibration 13 0.818 1.337 0.764 Vibration 14 0.835 1.297 0.713 Vibration 15 0.896 1.161 0.564 Q Log10(Q) Ln(Q) Total Bot 0.376391D-59 -59.424360 -136.829646 Total V=0 0.104553D+18 17.019336 39.188470 Vib (Bot) 0.541016D-73 -73.266790 -168.703019 Vib (Bot) 1 0.336564D+01 0.527067 1.213617 Vib (Bot) 2 0.240340D+01 0.380826 0.876885 Vib (Bot) 3 0.201407D+01 0.304075 0.700157 Vib (Bot) 4 0.177501D+01 0.249201 0.573806 Vib (Bot) 5 0.107297D+01 0.030587 0.070429 Vib (Bot) 6 0.977784D+00 -0.009757 -0.022467 Vib (Bot) 7 0.874145D+00 -0.058416 -0.134508 Vib (Bot) 8 0.726828D+00 -0.138568 -0.319065 Vib (Bot) 9 0.646189D+00 -0.189641 -0.436664 Vib (Bot) 10 0.618703D+00 -0.208518 -0.480130 Vib (Bot) 11 0.514761D+00 -0.288394 -0.664052 Vib (Bot) 12 0.435820D+00 -0.360693 -0.830527 Vib (Bot) 13 0.369087D+00 -0.432871 -0.996723 Vib (Bot) 14 0.349488D+00 -0.456568 -1.051286 Vib (Bot) 15 0.293030D+00 -0.533088 -1.227481 Vib (V=0) 0.150282D+04 3.176907 7.315098 Vib (V=0) 1 0.390257D+01 0.591351 1.361637 Vib (V=0) 2 0.295486D+01 0.470537 1.083451 Vib (V=0) 3 0.257521D+01 0.410812 0.945929 Vib (V=0) 4 0.234409D+01 0.369974 0.851897 Vib (V=0) 5 0.168375D+01 0.226277 0.521023 Vib (V=0) 6 0.159821D+01 0.203633 0.468883 Vib (V=0) 7 0.150704D+01 0.178125 0.410148 Vib (V=0) 8 0.138220D+01 0.140571 0.323677 Vib (V=0) 9 0.131704D+01 0.119600 0.275389 Vib (V=0) 10 0.129548D+01 0.112432 0.258884 Vib (V=0) 11 0.121762D+01 0.085512 0.196898 Vib (V=0) 12 0.116328D+01 0.065684 0.151243 Vib (V=0) 13 0.112147D+01 0.049788 0.114641 Vib (V=0) 14 0.111003D+01 0.045336 0.104391 Vib (V=0) 15 0.107954D+01 0.033239 0.076535 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.563802D+06 5.751127 13.242459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001373 0.000007072 0.000013949 2 1 0.000000675 -0.000011006 0.000003056 3 1 0.000002515 0.000000848 -0.000004633 4 1 -0.000002213 -0.000002253 0.000006608 5 6 0.000025110 -0.000011916 -0.000009861 6 1 -0.000000467 0.000004345 -0.000008876 7 6 0.000038983 0.000045447 -0.000002110 8 1 -0.000005566 0.000000399 0.000014491 9 6 -0.000001813 0.000001869 -0.000003814 10 1 -0.000000370 0.000003161 -0.000001866 11 1 0.000003597 0.000002255 -0.000003251 12 6 -0.000008697 0.000002224 -0.000001883 13 1 -0.000004122 0.000004820 0.000000398 14 1 0.000003426 0.000001852 -0.000000265 15 1 -0.000001215 0.000002488 0.000000580 16 8 -0.000013616 -0.000005421 0.000004909 17 8 -0.000009908 -0.000007700 -0.000012693 18 1 -0.000013547 0.000001956 -0.000004535 19 8 -0.000026714 -0.000029507 -0.000000674 20 8 0.000015316 -0.000010935 0.000010472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045447 RMS 0.000011750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031254 RMS 0.000009144 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 --- 0.00161 0.00205 0.00275 0.00385 0.00759 Eigenvalues --- 0.00856 0.01828 0.03472 0.03645 0.03855 Eigenvalues --- 0.04213 0.04440 0.04545 0.04562 0.04596 Eigenvalues --- 0.05426 0.05687 0.06489 0.07152 0.07285 Eigenvalues --- 0.10709 0.12309 0.12457 0.13514 0.14162 Eigenvalues --- 0.14556 0.15842 0.16704 0.18216 0.19754 Eigenvalues --- 0.19924 0.21365 0.21790 0.25113 0.28096 Eigenvalues --- 0.28997 0.29647 0.31466 0.32095 0.33448 Eigenvalues --- 0.33484 0.33720 0.33898 0.34230 0.34423 Eigenvalues --- 0.34483 0.34742 0.35032 0.35163 0.35546 Eigenvalues --- 0.35777 0.46152 0.51895 0.52754 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052382 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R2 2.05603 0.00000 0.00000 0.00000 0.00000 2.05604 R3 2.05736 0.00000 0.00000 -0.00001 -0.00001 2.05735 R4 2.85954 0.00001 0.00000 0.00004 0.00004 2.85959 R5 2.06100 0.00001 0.00000 0.00003 0.00003 2.06103 R6 2.88931 0.00001 0.00000 0.00007 0.00007 2.88938 R7 2.76694 -0.00003 0.00000 -0.00014 -0.00014 2.76680 R8 2.06490 0.00001 0.00000 0.00004 0.00004 2.06494 R9 2.87936 0.00000 0.00000 0.00005 0.00005 2.87941 R10 2.68975 -0.00003 0.00000 -0.00015 -0.00015 2.68960 R11 2.05998 0.00000 0.00000 -0.00001 -0.00001 2.05997 R12 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 R13 2.87750 0.00001 0.00000 0.00003 0.00003 2.87753 R14 2.05572 0.00000 0.00000 0.00001 0.00001 2.05573 R15 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05855 R16 2.06139 0.00000 0.00000 0.00001 0.00001 2.06140 R17 2.46110 -0.00002 0.00000 -0.00003 -0.00003 2.46108 R18 1.82247 -0.00001 0.00000 -0.00003 -0.00003 1.82244 R19 2.68306 0.00000 0.00000 0.00003 0.00003 2.68309 A1 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A2 1.89574 -0.00001 0.00000 -0.00007 -0.00007 1.89567 A3 1.94176 0.00002 0.00000 0.00015 0.00015 1.94192 A4 1.88684 0.00000 0.00000 -0.00004 -0.00004 1.88680 A5 1.91790 -0.00001 0.00000 -0.00006 -0.00006 1.91783 A6 1.91830 0.00000 0.00000 0.00002 0.00002 1.91832 A7 1.94168 0.00000 0.00000 0.00006 0.00006 1.94174 A8 2.01451 -0.00001 0.00000 -0.00017 -0.00017 2.01434 A9 1.92418 0.00001 0.00000 0.00010 0.00010 1.92429 A10 1.89689 0.00000 0.00000 0.00002 0.00002 1.89691 A11 1.77211 0.00000 0.00000 0.00002 0.00002 1.77213 A12 1.89849 -0.00001 0.00000 -0.00001 -0.00001 1.89848 A13 1.90621 0.00000 0.00000 0.00003 0.00003 1.90624 A14 1.96276 0.00000 0.00000 -0.00013 -0.00013 1.96263 A15 1.91654 0.00003 0.00000 0.00028 0.00028 1.91682 A16 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A17 1.89207 0.00000 0.00000 0.00007 0.00007 1.89214 A18 1.85844 -0.00003 0.00000 -0.00024 -0.00024 1.85820 A19 1.89275 0.00000 0.00000 0.00001 0.00001 1.89276 A20 1.89914 0.00000 0.00000 -0.00007 -0.00007 1.89907 A21 1.96621 0.00000 0.00000 0.00007 0.00007 1.96628 A22 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A23 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A24 1.92449 0.00000 0.00000 -0.00001 -0.00001 1.92448 A25 1.93781 0.00001 0.00000 0.00006 0.00006 1.93787 A26 1.92984 0.00000 0.00000 -0.00004 -0.00004 1.92980 A27 1.93378 0.00000 0.00000 0.00001 0.00001 1.93379 A28 1.89209 0.00000 0.00000 0.00000 0.00000 1.89209 A29 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A30 1.88423 0.00000 0.00000 -0.00001 -0.00001 1.88422 A31 1.96581 -0.00002 0.00000 -0.00004 -0.00004 1.96577 A32 1.92062 -0.00002 0.00000 -0.00010 -0.00010 1.92052 A33 1.78922 -0.00001 0.00000 -0.00005 -0.00005 1.78917 D1 -3.01471 0.00000 0.00000 0.00133 0.00133 -3.01338 D2 -0.84298 0.00001 0.00000 0.00127 0.00127 -0.84171 D3 1.31639 0.00000 0.00000 0.00121 0.00121 1.31760 D4 -0.90633 0.00000 0.00000 0.00138 0.00138 -0.90495 D5 1.26541 0.00001 0.00000 0.00132 0.00132 1.26672 D6 -2.85841 0.00000 0.00000 0.00126 0.00126 -2.85715 D7 1.16804 0.00000 0.00000 0.00131 0.00131 1.16935 D8 -2.94341 0.00000 0.00000 0.00125 0.00125 -2.94216 D9 -0.78405 0.00000 0.00000 0.00119 0.00119 -0.78286 D10 1.12573 -0.00001 0.00000 -0.00025 -0.00025 1.12547 D11 -1.01889 -0.00001 0.00000 -0.00018 -0.00018 -1.01907 D12 -3.08485 0.00001 0.00000 0.00002 0.00002 -3.08483 D13 -2.96257 0.00000 0.00000 -0.00029 -0.00029 -2.96286 D14 1.17600 -0.00001 0.00000 -0.00022 -0.00022 1.17578 D15 -0.88996 0.00002 0.00000 -0.00002 -0.00002 -0.88998 D16 -1.04708 0.00000 0.00000 -0.00025 -0.00025 -1.04734 D17 3.09148 -0.00001 0.00000 -0.00018 -0.00018 3.09130 D18 1.02552 0.00001 0.00000 0.00002 0.00002 1.02554 D19 -0.92930 0.00001 0.00000 0.00046 0.00046 -0.92883 D20 -2.98887 0.00000 0.00000 0.00034 0.00034 -2.98853 D21 1.29590 0.00000 0.00000 0.00031 0.00031 1.29621 D22 0.97622 0.00000 0.00000 0.00004 0.00004 0.97627 D23 -1.04690 0.00000 0.00000 0.00008 0.00008 -1.04682 D24 3.09659 0.00000 0.00000 0.00009 0.00009 3.09669 D25 -1.15712 0.00000 0.00000 0.00010 0.00010 -1.15703 D26 3.10294 0.00000 0.00000 0.00014 0.00014 3.10308 D27 0.96325 0.00000 0.00000 0.00015 0.00015 0.96340 D28 3.07606 0.00001 0.00000 0.00015 0.00015 3.07621 D29 1.05294 0.00001 0.00000 0.00019 0.00019 1.05313 D30 -1.08675 0.00001 0.00000 0.00020 0.00020 -1.08655 D31 -1.59915 0.00000 0.00000 0.00065 0.00065 -1.59850 D32 0.48214 0.00001 0.00000 0.00089 0.00089 0.48304 D33 2.55464 0.00000 0.00000 0.00080 0.00080 2.55544 D34 1.04406 0.00000 0.00000 0.00030 0.00030 1.04436 D35 -3.13819 0.00000 0.00000 0.00031 0.00031 -3.13788 D36 -1.04975 0.00000 0.00000 0.00028 0.00028 -1.04948 D37 -3.13018 0.00000 0.00000 0.00035 0.00035 -3.12983 D38 -1.02925 0.00000 0.00000 0.00037 0.00037 -1.02889 D39 1.05919 0.00000 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