Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105289/Gau-12625.inp" -scrdir="/scratch/8105289/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12637. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p21.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.12926 2.37197 -0.21681 6 1.65149 1.45729 -0.51018 1 1.64821 1.39053 -1.60394 1 2.687 1.51312 -0.16034 6 0.96829 0.25118 0.11377 1 0.98082 0.30561 1.20519 6 -0.4548 -0.03004 -0.41113 1 -0.37954 -0.28958 -1.47733 6 -1.18041 -1.14429 0.34735 1 -1.3156 -0.82976 1.38965 1 -0.51901 -2.01891 0.36838 6 -2.52709 -1.52733 -0.27691 1 -2.39932 -1.89492 -1.30288 1 -3.21243 -0.67311 -0.31542 1 -3.01098 -2.32124 0.303 8 1.72456 -0.96768 -0.23839 8 2.79223 -1.1317 0.52448 8 -1.20933 1.1865 -0.48902 8 -1.31607 1.73831 0.86389 1 -2.28436 1.80197 0.94541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5201 estimate D2E/DX2 ! ! R5 R(5,6) 1.0928 estimate D2E/DX2 ! ! R6 R(5,7) 1.5427 estimate D2E/DX2 ! ! R7 R(5,16) 1.477 estimate D2E/DX2 ! ! R8 R(7,8) 1.0999 estimate D2E/DX2 ! ! R9 R(7,9) 1.5308 estimate D2E/DX2 ! ! R10 R(7,18) 1.4336 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0967 estimate D2E/DX2 ! ! R13 R(9,12) 1.533 estimate D2E/DX2 ! ! R14 R(12,13) 1.0973 estimate D2E/DX2 ! ! R15 R(12,14) 1.0958 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.3224 estimate D2E/DX2 ! ! R18 R(18,19) 1.465 estimate D2E/DX2 ! ! R19 R(19,20) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5028 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8736 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8138 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9651 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.101 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.543 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.4231 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.8084 estimate D2E/DX2 ! ! A9 A(2,5,16) 109.0727 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.0677 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8625 estimate D2E/DX2 ! ! A12 A(7,5,16) 103.9327 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.0423 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.6637 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.4447 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.9357 estimate D2E/DX2 ! ! A17 A(8,7,18) 100.5787 estimate D2E/DX2 ! ! A18 A(9,7,18) 113.2728 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.6905 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.7053 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.36 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5424 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5044 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.7747 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2334 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.6507 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.6984 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.5237 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6692 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8904 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.2223 estimate D2E/DX2 ! ! A32 A(7,18,19) 107.9266 estimate D2E/DX2 ! ! A33 A(18,19,20) 100.0427 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.7485 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.6081 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -177.2568 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.2119 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -53.4315 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 62.7036 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.7728 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -173.8706 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.7355 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 64.5154 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -173.1908 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -44.601 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -167.9475 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -45.6538 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 82.936 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -54.5347 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 67.759 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -163.6512 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 80.0443 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -39.9564 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -157.0548 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 63.2526 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -51.8045 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -173.4552 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -175.5059 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 69.437 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -52.2137 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -63.8776 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -178.9346 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 59.4147 estimate D2E/DX2 ! ! D31 D(5,7,18,19) -61.6615 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -175.6075 estimate D2E/DX2 ! ! D33 D(9,7,18,19) 67.1402 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.742 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.376 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.5947 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -176.9683 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.9137 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.305 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.7433 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -179.8613 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.92 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -123.7555 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.129255 2.371973 -0.216811 2 6 0 1.651488 1.457289 -0.510176 3 1 0 1.648213 1.390534 -1.603935 4 1 0 2.687002 1.513119 -0.160337 5 6 0 0.968286 0.251184 0.113765 6 1 0 0.980823 0.305607 1.205185 7 6 0 -0.454804 -0.030036 -0.411130 8 1 0 -0.379541 -0.289582 -1.477328 9 6 0 -1.180410 -1.144292 0.347349 10 1 0 -1.315595 -0.829756 1.389651 11 1 0 -0.519013 -2.018913 0.368381 12 6 0 -2.527090 -1.527325 -0.276912 13 1 0 -2.399319 -1.894920 -1.302882 14 1 0 -3.212434 -0.673108 -0.315422 15 1 0 -3.010975 -2.321244 0.302998 16 8 0 1.724557 -0.967683 -0.238385 17 8 0 2.792228 -1.131697 0.524479 18 8 0 -1.209328 1.186495 -0.489015 19 8 0 -1.316066 1.738310 0.863886 20 1 0 -2.284356 1.801971 0.945410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093360 0.000000 3 H 1.776697 1.095799 0.000000 4 H 1.779718 1.094438 1.782718 0.000000 5 C 2.152426 1.520117 2.170464 2.149790 0.000000 6 H 2.512762 2.172240 3.084417 2.496754 1.092848 7 C 2.883860 2.580390 2.804190 3.509298 1.542655 8 H 3.308964 2.848161 2.636400 3.793136 2.154215 9 C 4.244638 3.939952 4.270124 4.719794 2.572705 10 H 4.336944 4.200417 4.761870 4.890021 2.830623 11 H 4.726428 4.191291 4.495690 4.799305 2.725844 12 C 5.345746 5.140316 5.263843 6.036940 3.941240 13 H 5.642407 5.317398 5.221815 6.228226 4.237147 14 H 5.304008 5.313592 5.435510 6.293408 4.303131 15 H 6.279967 6.056164 6.254736 6.883601 4.742121 16 O 3.392367 2.441249 2.726122 2.662099 1.477021 17 O 3.948505 3.012416 3.492931 2.734062 2.325470 18 O 2.635986 2.873682 3.074121 3.923786 2.445435 19 O 2.747550 3.282285 3.872730 4.138151 2.827099 20 H 3.650808 4.210511 4.704630 5.101031 3.698142 6 7 8 9 10 6 H 0.000000 7 C 2.187728 0.000000 8 H 3.066059 1.099912 0.000000 9 C 2.740259 1.530804 2.168263 0.000000 10 H 2.568387 2.150192 3.063911 1.097088 0.000000 11 H 2.890180 2.137146 2.533117 1.096745 1.758303 12 C 4.226311 2.560129 2.754083 1.532959 2.175260 13 H 4.749535 2.837984 2.585932 2.184592 3.091725 14 H 4.566567 2.833236 3.085839 2.188699 2.555349 15 H 4.862997 3.506226 3.771161 2.176729 2.505926 16 O 2.063565 2.378789 2.534172 2.968688 3.451384 17 O 2.410475 3.554186 3.844022 3.976605 4.208789 18 O 2.905691 1.433639 1.960641 2.476471 2.757888 19 O 2.728520 2.344032 3.235847 2.931656 2.621334 20 H 3.601108 2.922963 3.724590 3.202630 2.839337 11 12 13 14 15 11 H 0.000000 12 C 2.165741 0.000000 13 H 2.518739 1.097299 0.000000 14 H 3.087603 1.095840 1.768914 0.000000 15 H 2.511086 1.095786 1.770516 1.771830 0.000000 16 O 2.550854 4.288495 4.358816 4.946371 4.954845 17 O 3.431594 5.393876 5.556430 6.080436 5.928005 18 O 3.389145 3.024286 3.401996 2.738739 4.022120 19 O 3.872666 3.665020 4.366770 3.286627 4.434782 20 H 4.248359 3.554884 4.328399 2.928659 4.235749 16 17 18 19 20 16 O 0.000000 17 O 1.322416 0.000000 18 O 3.648422 4.734304 0.000000 19 O 4.216964 5.022969 1.465003 0.000000 20 H 5.014353 5.878375 1.895276 0.973799 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.129255 2.371973 0.216811 2 6 0 -1.651488 1.457289 0.510176 3 1 0 -1.648213 1.390534 1.603935 4 1 0 -2.687002 1.513119 0.160337 5 6 0 -0.968286 0.251184 -0.113765 6 1 0 -0.980823 0.305607 -1.205185 7 6 0 0.454804 -0.030036 0.411130 8 1 0 0.379541 -0.289582 1.477328 9 6 0 1.180410 -1.144292 -0.347349 10 1 0 1.315595 -0.829756 -1.389651 11 1 0 0.519013 -2.018913 -0.368381 12 6 0 2.527090 -1.527325 0.276912 13 1 0 2.399319 -1.894920 1.302882 14 1 0 3.212434 -0.673108 0.315422 15 1 0 3.010975 -2.321244 -0.302998 16 8 0 -1.724557 -0.967683 0.238385 17 8 0 -2.792228 -1.131697 -0.524479 18 8 0 1.209328 1.186495 0.489015 19 8 0 1.316066 1.738310 -0.863886 20 1 0 2.284356 1.801971 -0.945410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0904502 1.1231027 0.8259676 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.2092123454 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.1971899516 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860424098 A.U. after 20 cycles NFock= 20 Conv=0.20D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37265 -19.32992 -19.32553 -19.32509 -10.36246 Alpha occ. eigenvalues -- -10.36086 -10.29703 -10.28775 -10.28647 -1.29277 Alpha occ. eigenvalues -- -1.23344 -1.03889 -0.98798 -0.88699 -0.85509 Alpha occ. eigenvalues -- -0.78944 -0.71425 -0.69929 -0.63374 -0.61989 Alpha occ. eigenvalues -- -0.59765 -0.57607 -0.56887 -0.55956 -0.52879 Alpha occ. eigenvalues -- -0.51356 -0.50235 -0.49048 -0.48007 -0.45709 Alpha occ. eigenvalues -- -0.44969 -0.43755 -0.43305 -0.41061 -0.37447 Alpha occ. eigenvalues -- -0.36869 -0.36158 Alpha virt. eigenvalues -- 0.02497 0.03565 0.03703 0.04220 0.05124 Alpha virt. eigenvalues -- 0.05605 0.05914 0.06446 0.06671 0.07743 Alpha virt. eigenvalues -- 0.07912 0.08057 0.10278 0.10711 0.10983 Alpha virt. eigenvalues -- 0.11379 0.11674 0.12900 0.12984 0.13243 Alpha virt. eigenvalues -- 0.13421 0.13836 0.14038 0.14598 0.14899 Alpha virt. eigenvalues -- 0.15510 0.16195 0.16347 0.16696 0.17986 Alpha virt. eigenvalues -- 0.18392 0.18868 0.19435 0.20294 0.20378 Alpha virt. eigenvalues -- 0.20726 0.20947 0.22291 0.22452 0.22852 Alpha virt. eigenvalues -- 0.23649 0.23950 0.24506 0.24638 0.25072 Alpha virt. eigenvalues -- 0.25496 0.25596 0.26253 0.26832 0.27563 Alpha virt. eigenvalues -- 0.28146 0.29232 0.29814 0.30324 0.30760 Alpha virt. eigenvalues -- 0.30842 0.31499 0.31818 0.32957 0.33106 Alpha virt. eigenvalues -- 0.33701 0.33924 0.34573 0.34827 0.35209 Alpha virt. eigenvalues -- 0.35798 0.36368 0.36718 0.37504 0.37843 Alpha virt. eigenvalues -- 0.38394 0.38624 0.38788 0.39104 0.39912 Alpha virt. eigenvalues -- 0.40203 0.40710 0.41288 0.41486 0.41934 Alpha virt. eigenvalues -- 0.42856 0.43073 0.43467 0.44134 0.44798 Alpha virt. eigenvalues -- 0.44986 0.45346 0.45595 0.46297 0.46827 Alpha virt. eigenvalues -- 0.47619 0.47897 0.48593 0.49313 0.50218 Alpha virt. eigenvalues -- 0.50465 0.50807 0.51444 0.51821 0.52600 Alpha virt. eigenvalues -- 0.52853 0.53316 0.53784 0.54506 0.54793 Alpha virt. eigenvalues -- 0.55359 0.56547 0.56744 0.57032 0.58181 Alpha virt. eigenvalues -- 0.59182 0.59450 0.59893 0.60138 0.60788 Alpha virt. eigenvalues -- 0.61551 0.62119 0.62676 0.64025 0.65322 Alpha virt. eigenvalues -- 0.65621 0.66433 0.67465 0.68173 0.69883 Alpha virt. eigenvalues -- 0.70181 0.70975 0.72464 0.72824 0.73156 Alpha virt. eigenvalues -- 0.73577 0.73761 0.74974 0.75314 0.76324 Alpha virt. eigenvalues -- 0.76412 0.77117 0.77430 0.78145 0.79049 Alpha virt. eigenvalues -- 0.79692 0.80327 0.81476 0.81707 0.82029 Alpha virt. eigenvalues -- 0.83154 0.83497 0.84267 0.84814 0.85435 Alpha virt. eigenvalues -- 0.86181 0.86374 0.86772 0.87531 0.88167 Alpha virt. eigenvalues -- 0.88977 0.89246 0.90381 0.90881 0.91605 Alpha virt. eigenvalues -- 0.92356 0.92622 0.93131 0.93640 0.94290 Alpha virt. eigenvalues -- 0.94939 0.95761 0.96431 0.96739 0.97174 Alpha virt. eigenvalues -- 0.98114 0.98737 0.99341 0.99993 1.00988 Alpha virt. eigenvalues -- 1.01105 1.02421 1.03127 1.03362 1.03466 Alpha virt. eigenvalues -- 1.05063 1.05934 1.06010 1.06739 1.07066 Alpha virt. eigenvalues -- 1.07822 1.08315 1.09130 1.09501 1.10136 Alpha virt. eigenvalues -- 1.10758 1.12130 1.12569 1.13310 1.13701 Alpha virt. eigenvalues -- 1.15132 1.15638 1.16312 1.16768 1.18082 Alpha virt. eigenvalues -- 1.18346 1.19119 1.19668 1.20262 1.21008 Alpha virt. eigenvalues -- 1.22461 1.22840 1.23448 1.23758 1.24941 Alpha virt. eigenvalues -- 1.26762 1.27072 1.27165 1.28198 1.28776 Alpha virt. eigenvalues -- 1.30264 1.30851 1.31734 1.32797 1.34146 Alpha virt. eigenvalues -- 1.34461 1.35040 1.35932 1.36869 1.37641 Alpha virt. eigenvalues -- 1.38505 1.39008 1.40106 1.40944 1.42078 Alpha virt. eigenvalues -- 1.42087 1.42710 1.43419 1.44466 1.45472 Alpha virt. eigenvalues -- 1.45881 1.46282 1.47592 1.47635 1.48666 Alpha virt. eigenvalues -- 1.50310 1.50847 1.51613 1.51836 1.52298 Alpha virt. eigenvalues -- 1.53925 1.54866 1.56364 1.57164 1.57887 Alpha virt. eigenvalues -- 1.58282 1.59342 1.59675 1.59940 1.60654 Alpha virt. eigenvalues -- 1.61240 1.61766 1.62573 1.63957 1.64134 Alpha virt. eigenvalues -- 1.64579 1.65925 1.66447 1.66999 1.67564 Alpha virt. eigenvalues -- 1.68654 1.69235 1.70337 1.71079 1.72039 Alpha virt. eigenvalues -- 1.72829 1.73557 1.74275 1.74820 1.75394 Alpha virt. eigenvalues -- 1.76929 1.77528 1.78052 1.79486 1.80082 Alpha virt. eigenvalues -- 1.80609 1.81526 1.82009 1.83951 1.84138 Alpha virt. eigenvalues -- 1.85150 1.85699 1.86880 1.87676 1.89251 Alpha virt. eigenvalues -- 1.89971 1.90328 1.91642 1.92949 1.94550 Alpha virt. eigenvalues -- 1.94933 1.95561 1.96802 1.98750 1.99560 Alpha virt. eigenvalues -- 2.00365 2.01595 2.02990 2.04136 2.04624 Alpha virt. eigenvalues -- 2.04704 2.06136 2.07563 2.08703 2.09665 Alpha virt. eigenvalues -- 2.10719 2.10982 2.12049 2.12643 2.14065 Alpha virt. eigenvalues -- 2.15114 2.16124 2.16603 2.17409 2.17632 Alpha virt. eigenvalues -- 2.19543 2.19794 2.20707 2.22242 2.22986 Alpha virt. eigenvalues -- 2.23426 2.24328 2.25947 2.27003 2.28588 Alpha virt. eigenvalues -- 2.30320 2.31298 2.32580 2.32685 2.34098 Alpha virt. eigenvalues -- 2.35757 2.37057 2.39076 2.39937 2.41742 Alpha virt. eigenvalues -- 2.42046 2.42800 2.43830 2.46090 2.48175 Alpha virt. eigenvalues -- 2.48722 2.50845 2.51473 2.52927 2.53838 Alpha virt. eigenvalues -- 2.56060 2.60089 2.60297 2.61392 2.62050 Alpha virt. eigenvalues -- 2.64548 2.67156 2.68396 2.71372 2.72383 Alpha virt. eigenvalues -- 2.74744 2.75370 2.77777 2.77949 2.80663 Alpha virt. eigenvalues -- 2.81774 2.83977 2.85416 2.87808 2.88907 Alpha virt. eigenvalues -- 2.90670 2.90923 2.94809 2.96794 2.99471 Alpha virt. eigenvalues -- 3.01963 3.04297 3.05350 3.07299 3.08423 Alpha virt. eigenvalues -- 3.11292 3.13693 3.15584 3.17744 3.20046 Alpha virt. eigenvalues -- 3.21601 3.23897 3.24076 3.25174 3.27428 Alpha virt. eigenvalues -- 3.28499 3.29198 3.30914 3.32045 3.33137 Alpha virt. eigenvalues -- 3.34831 3.36069 3.38655 3.40603 3.42226 Alpha virt. eigenvalues -- 3.43213 3.43833 3.44784 3.46440 3.47512 Alpha virt. eigenvalues -- 3.49331 3.49681 3.50690 3.51442 3.53999 Alpha virt. eigenvalues -- 3.54606 3.56436 3.56723 3.58027 3.60702 Alpha virt. eigenvalues -- 3.62022 3.64111 3.64680 3.66397 3.66628 Alpha virt. eigenvalues -- 3.67736 3.69043 3.69953 3.72065 3.72680 Alpha virt. eigenvalues -- 3.73805 3.73991 3.75369 3.76104 3.76368 Alpha virt. eigenvalues -- 3.79529 3.80453 3.81817 3.84035 3.86062 Alpha virt. eigenvalues -- 3.87363 3.88600 3.90422 3.91923 3.93656 Alpha virt. eigenvalues -- 3.94833 3.95138 3.95715 3.97413 3.99529 Alpha virt. eigenvalues -- 4.01698 4.01918 4.02669 4.04555 4.05539 Alpha virt. eigenvalues -- 4.05903 4.07175 4.09319 4.10434 4.11648 Alpha virt. eigenvalues -- 4.12249 4.14247 4.16011 4.17176 4.18432 Alpha virt. eigenvalues -- 4.20480 4.22030 4.23675 4.24041 4.26353 Alpha virt. eigenvalues -- 4.28624 4.29756 4.31179 4.32454 4.33445 Alpha virt. eigenvalues -- 4.36228 4.37490 4.38436 4.39567 4.40589 Alpha virt. eigenvalues -- 4.41551 4.42915 4.44417 4.46399 4.47930 Alpha virt. eigenvalues -- 4.49222 4.50345 4.52271 4.54554 4.55137 Alpha virt. eigenvalues -- 4.56536 4.58845 4.59465 4.61241 4.62142 Alpha virt. eigenvalues -- 4.62200 4.63363 4.64189 4.65306 4.68805 Alpha virt. eigenvalues -- 4.69401 4.69928 4.71550 4.76526 4.77834 Alpha virt. eigenvalues -- 4.79450 4.81897 4.82960 4.86155 4.87559 Alpha virt. eigenvalues -- 4.88880 4.89160 4.91619 4.93521 4.95306 Alpha virt. eigenvalues -- 4.96864 4.98568 5.01137 5.01951 5.02239 Alpha virt. eigenvalues -- 5.03900 5.05822 5.06879 5.08111 5.10173 Alpha virt. eigenvalues -- 5.11723 5.14617 5.15717 5.15869 5.17879 Alpha virt. eigenvalues -- 5.18839 5.20477 5.21293 5.23102 5.25263 Alpha virt. eigenvalues -- 5.26108 5.28546 5.30084 5.32302 5.37319 Alpha virt. eigenvalues -- 5.39644 5.40896 5.41591 5.44176 5.44510 Alpha virt. eigenvalues -- 5.49331 5.50617 5.52881 5.53841 5.55608 Alpha virt. eigenvalues -- 5.59285 5.61418 5.63836 5.66877 5.71062 Alpha virt. eigenvalues -- 5.71995 5.74192 5.78351 5.81281 5.86617 Alpha virt. eigenvalues -- 5.90122 5.90736 5.92049 5.94170 5.96138 Alpha virt. eigenvalues -- 5.97463 5.99172 6.04842 6.05331 6.09122 Alpha virt. eigenvalues -- 6.17973 6.19038 6.20664 6.24066 6.25116 Alpha virt. eigenvalues -- 6.29281 6.31141 6.37654 6.38466 6.42106 Alpha virt. eigenvalues -- 6.44438 6.46868 6.48865 6.50664 6.54159 Alpha virt. eigenvalues -- 6.55383 6.56133 6.56997 6.61771 6.63827 Alpha virt. eigenvalues -- 6.66583 6.68663 6.70164 6.72191 6.76306 Alpha virt. eigenvalues -- 6.77184 6.77938 6.82062 6.82735 6.89241 Alpha virt. eigenvalues -- 6.89699 6.95090 6.96384 6.96934 6.99500 Alpha virt. eigenvalues -- 7.02086 7.07549 7.10572 7.11850 7.13105 Alpha virt. eigenvalues -- 7.15983 7.20047 7.21525 7.26586 7.31271 Alpha virt. eigenvalues -- 7.38925 7.45745 7.51598 7.53967 7.69778 Alpha virt. eigenvalues -- 7.81063 7.86069 7.91506 8.11824 8.29045 Alpha virt. eigenvalues -- 8.32239 13.25502 14.87942 15.12208 15.58781 Alpha virt. eigenvalues -- 17.11326 17.33680 17.62827 17.81786 18.92530 Beta occ. eigenvalues -- -19.36392 -19.32994 -19.32509 -19.30849 -10.36243 Beta occ. eigenvalues -- -10.36118 -10.29701 -10.28751 -10.28647 -1.26419 Beta occ. eigenvalues -- -1.23339 -1.03801 -0.96008 -0.88406 -0.84304 Beta occ. eigenvalues -- -0.78769 -0.71068 -0.69802 -0.62927 -0.61207 Beta occ. eigenvalues -- -0.57615 -0.56875 -0.56128 -0.54044 -0.51972 Beta occ. eigenvalues -- -0.51312 -0.49278 -0.48129 -0.46978 -0.45079 Beta occ. eigenvalues -- -0.44831 -0.43415 -0.42588 -0.40964 -0.36635 Beta occ. eigenvalues -- -0.35038 Beta virt. eigenvalues -- -0.03521 0.02506 0.03573 0.03726 0.04265 Beta virt. eigenvalues -- 0.05156 0.05613 0.05934 0.06471 0.06747 Beta virt. eigenvalues -- 0.07803 0.07934 0.08086 0.10298 0.10753 Beta virt. eigenvalues -- 0.11008 0.11419 0.11769 0.12937 0.13032 Beta virt. eigenvalues -- 0.13272 0.13557 0.13897 0.14185 0.14885 Beta virt. eigenvalues -- 0.14930 0.15615 0.16215 0.16382 0.16734 Beta virt. eigenvalues -- 0.18033 0.18456 0.18913 0.19474 0.20358 Beta virt. eigenvalues -- 0.20429 0.20907 0.21730 0.22416 0.22546 Beta virt. eigenvalues -- 0.22960 0.23685 0.24074 0.24595 0.24698 Beta virt. eigenvalues -- 0.25258 0.25579 0.25648 0.26362 0.26936 Beta virt. eigenvalues -- 0.27656 0.28165 0.29361 0.29935 0.30393 Beta virt. eigenvalues -- 0.30796 0.30952 0.31599 0.32016 0.33002 Beta virt. eigenvalues -- 0.33121 0.33732 0.33982 0.34609 0.34856 Beta virt. eigenvalues -- 0.35256 0.35829 0.36391 0.36732 0.37530 Beta virt. eigenvalues -- 0.37895 0.38405 0.38639 0.38808 0.39152 Beta virt. eigenvalues -- 0.39965 0.40251 0.40748 0.41301 0.41529 Beta virt. eigenvalues -- 0.41948 0.42884 0.43119 0.43530 0.44170 Beta virt. eigenvalues -- 0.44818 0.45004 0.45376 0.45605 0.46323 Beta virt. eigenvalues -- 0.46885 0.47661 0.47981 0.48605 0.49364 Beta virt. eigenvalues -- 0.50231 0.50478 0.50826 0.51449 0.51873 Beta virt. eigenvalues -- 0.52632 0.52907 0.53320 0.53811 0.54551 Beta virt. eigenvalues -- 0.54821 0.55386 0.56577 0.56770 0.57090 Beta virt. eigenvalues -- 0.58232 0.59222 0.59487 0.59921 0.60195 Beta virt. eigenvalues -- 0.60819 0.61600 0.62265 0.62774 0.64082 Beta virt. eigenvalues -- 0.65350 0.65666 0.66493 0.67535 0.68377 Beta virt. eigenvalues -- 0.69950 0.70267 0.71062 0.72494 0.72868 Beta virt. eigenvalues -- 0.73269 0.73640 0.73848 0.75035 0.75329 Beta virt. eigenvalues -- 0.76409 0.76566 0.77167 0.77442 0.78285 Beta virt. eigenvalues -- 0.79231 0.79741 0.80455 0.81532 0.81797 Beta virt. eigenvalues -- 0.82378 0.83198 0.83568 0.84404 0.84939 Beta virt. eigenvalues -- 0.85626 0.86235 0.86594 0.86899 0.87594 Beta virt. eigenvalues -- 0.88201 0.88994 0.89314 0.90407 0.90941 Beta virt. eigenvalues -- 0.91670 0.92440 0.92680 0.93228 0.93725 Beta virt. eigenvalues -- 0.94414 0.94971 0.95847 0.96530 0.96812 Beta virt. eigenvalues -- 0.97247 0.98252 0.98790 0.99398 1.00052 Beta virt. eigenvalues -- 1.01032 1.01169 1.02525 1.03165 1.03460 Beta virt. eigenvalues -- 1.03536 1.05148 1.05968 1.06054 1.06822 Beta virt. eigenvalues -- 1.07117 1.07942 1.08335 1.09289 1.09565 Beta virt. eigenvalues -- 1.10191 1.10798 1.12171 1.12587 1.13328 Beta virt. eigenvalues -- 1.13786 1.15178 1.15717 1.16369 1.16804 Beta virt. eigenvalues -- 1.18165 1.18451 1.19194 1.19748 1.20290 Beta virt. eigenvalues -- 1.21039 1.22501 1.22877 1.23459 1.23784 Beta virt. eigenvalues -- 1.24988 1.26815 1.27087 1.27284 1.28222 Beta virt. eigenvalues -- 1.28807 1.30319 1.31008 1.31808 1.32829 Beta virt. eigenvalues -- 1.34183 1.34543 1.35081 1.35949 1.37034 Beta virt. eigenvalues -- 1.37711 1.38700 1.39065 1.40265 1.40975 Beta virt. eigenvalues -- 1.42221 1.42356 1.42845 1.43618 1.44525 Beta virt. eigenvalues -- 1.45506 1.45984 1.46390 1.47642 1.47711 Beta virt. eigenvalues -- 1.48832 1.50388 1.50884 1.51667 1.51944 Beta virt. eigenvalues -- 1.52353 1.53987 1.54904 1.56511 1.57190 Beta virt. eigenvalues -- 1.57977 1.58325 1.59402 1.59722 1.60002 Beta virt. eigenvalues -- 1.60680 1.61363 1.61809 1.62599 1.64042 Beta virt. eigenvalues -- 1.64236 1.64687 1.65958 1.66547 1.67050 Beta virt. eigenvalues -- 1.67615 1.68705 1.69303 1.70423 1.71152 Beta virt. eigenvalues -- 1.72070 1.72986 1.73618 1.74354 1.74912 Beta virt. eigenvalues -- 1.75427 1.76978 1.77576 1.78098 1.79528 Beta virt. eigenvalues -- 1.80125 1.80749 1.81582 1.82071 1.84006 Beta virt. eigenvalues -- 1.84202 1.85318 1.85815 1.86979 1.87791 Beta virt. eigenvalues -- 1.89292 1.90055 1.90407 1.91717 1.92977 Beta virt. eigenvalues -- 1.94820 1.95068 1.95665 1.96876 1.98885 Beta virt. eigenvalues -- 1.99672 2.00544 2.01772 2.03167 2.04361 Beta virt. eigenvalues -- 2.04895 2.04944 2.06587 2.07844 2.09177 Beta virt. eigenvalues -- 2.09795 2.10911 2.11665 2.12220 2.12907 Beta virt. eigenvalues -- 2.14460 2.15473 2.16368 2.16933 2.17695 Beta virt. eigenvalues -- 2.18134 2.19744 2.20276 2.21051 2.22587 Beta virt. eigenvalues -- 2.23177 2.23702 2.24964 2.26533 2.27648 Beta virt. eigenvalues -- 2.28764 2.30393 2.31666 2.32723 2.32889 Beta virt. eigenvalues -- 2.34395 2.35977 2.37305 2.39217 2.40045 Beta virt. eigenvalues -- 2.42141 2.42452 2.43069 2.43963 2.46387 Beta virt. eigenvalues -- 2.48443 2.49119 2.50996 2.51645 2.53228 Beta virt. eigenvalues -- 2.53937 2.56252 2.60337 2.60422 2.61508 Beta virt. eigenvalues -- 2.62359 2.64742 2.67522 2.68810 2.71655 Beta virt. eigenvalues -- 2.72543 2.75011 2.75554 2.77857 2.78106 Beta virt. eigenvalues -- 2.80911 2.82019 2.84134 2.85498 2.87920 Beta virt. eigenvalues -- 2.89085 2.90843 2.91436 2.94969 2.97046 Beta virt. eigenvalues -- 2.99617 3.02083 3.04406 3.05837 3.07569 Beta virt. eigenvalues -- 3.08858 3.11512 3.13868 3.15711 3.17874 Beta virt. eigenvalues -- 3.20278 3.21800 3.23979 3.24143 3.25324 Beta virt. eigenvalues -- 3.27557 3.28632 3.29632 3.31192 3.32559 Beta virt. eigenvalues -- 3.33741 3.35076 3.36186 3.38736 3.40876 Beta virt. eigenvalues -- 3.42327 3.43282 3.43869 3.44843 3.46502 Beta virt. eigenvalues -- 3.47588 3.49375 3.49761 3.50745 3.51487 Beta virt. eigenvalues -- 3.54119 3.54664 3.56541 3.56765 3.58078 Beta virt. eigenvalues -- 3.60753 3.62064 3.64192 3.64727 3.66463 Beta virt. eigenvalues -- 3.66648 3.67763 3.69180 3.70005 3.72088 Beta virt. eigenvalues -- 3.72739 3.73850 3.74029 3.75402 3.76147 Beta virt. eigenvalues -- 3.76419 3.79566 3.80498 3.81892 3.84073 Beta virt. eigenvalues -- 3.86114 3.87389 3.88642 3.90508 3.91942 Beta virt. eigenvalues -- 3.93703 3.94923 3.95256 3.95743 3.97466 Beta virt. eigenvalues -- 3.99651 4.01742 4.01983 4.02764 4.04595 Beta virt. eigenvalues -- 4.05679 4.06064 4.07233 4.09362 4.10532 Beta virt. eigenvalues -- 4.11768 4.12348 4.14308 4.16059 4.17241 Beta virt. eigenvalues -- 4.18525 4.20544 4.22155 4.23821 4.24132 Beta virt. eigenvalues -- 4.26848 4.28673 4.29863 4.31486 4.32558 Beta virt. eigenvalues -- 4.34430 4.36482 4.37570 4.38532 4.39762 Beta virt. eigenvalues -- 4.40706 4.41891 4.43365 4.44768 4.46554 Beta virt. eigenvalues -- 4.48754 4.49994 4.50832 4.52815 4.54713 Beta virt. eigenvalues -- 4.55584 4.56578 4.59160 4.59554 4.61272 Beta virt. eigenvalues -- 4.62283 4.62456 4.63523 4.64290 4.65373 Beta virt. eigenvalues -- 4.68888 4.69623 4.70024 4.72135 4.76669 Beta virt. eigenvalues -- 4.77958 4.79621 4.81990 4.83333 4.86217 Beta virt. eigenvalues -- 4.87672 4.88934 4.89325 4.91954 4.93675 Beta virt. eigenvalues -- 4.95442 4.96953 4.98692 5.01168 5.02099 Beta virt. eigenvalues -- 5.02375 5.03968 5.05860 5.06910 5.08127 Beta virt. eigenvalues -- 5.10266 5.11822 5.14670 5.15758 5.15902 Beta virt. eigenvalues -- 5.17990 5.18883 5.20502 5.21337 5.23152 Beta virt. eigenvalues -- 5.25308 5.26183 5.28654 5.30161 5.32346 Beta virt. eigenvalues -- 5.37353 5.39666 5.40958 5.41602 5.44204 Beta virt. eigenvalues -- 5.44550 5.49402 5.50653 5.52915 5.53910 Beta virt. eigenvalues -- 5.55639 5.59346 5.61472 5.63883 5.66947 Beta virt. eigenvalues -- 5.71573 5.72152 5.74252 5.79081 5.81447 Beta virt. eigenvalues -- 5.86746 5.90162 5.90935 5.92551 5.95071 Beta virt. eigenvalues -- 5.96642 5.97907 5.99514 6.04958 6.06428 Beta virt. eigenvalues -- 6.09454 6.18287 6.19422 6.24324 6.26191 Beta virt. eigenvalues -- 6.28454 6.30583 6.31627 6.38002 6.38856 Beta virt. eigenvalues -- 6.43841 6.44910 6.47284 6.49708 6.51178 Beta virt. eigenvalues -- 6.54843 6.55502 6.57182 6.57876 6.63042 Beta virt. eigenvalues -- 6.65449 6.67411 6.68763 6.71852 6.72440 Beta virt. eigenvalues -- 6.77733 6.81535 6.81979 6.82634 6.82932 Beta virt. eigenvalues -- 6.89447 6.91205 6.95209 6.96839 6.99679 Beta virt. eigenvalues -- 7.00845 7.03989 7.08215 7.10809 7.13965 Beta virt. eigenvalues -- 7.14930 7.17735 7.21023 7.22102 7.28831 Beta virt. eigenvalues -- 7.31981 7.40011 7.48551 7.51631 7.54168 Beta virt. eigenvalues -- 7.69792 7.81884 7.86264 7.92692 8.11832 Beta virt. eigenvalues -- 8.30019 8.32253 13.28425 14.88865 15.12613 Beta virt. eigenvalues -- 15.58844 17.11330 17.33693 17.62827 17.81806 Beta virt. eigenvalues -- 18.92534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344770 0.336154 -0.011283 -0.021023 0.028682 0.015544 2 C 0.336154 6.342807 0.400291 0.471478 -0.230366 -0.184984 3 H -0.011283 0.400291 0.430555 -0.006558 -0.030227 -0.018275 4 H -0.021023 0.471478 -0.006558 0.398943 -0.056006 -0.045360 5 C 0.028682 -0.230366 -0.030227 -0.056006 5.956372 0.384087 6 H 0.015544 -0.184984 -0.018275 -0.045360 0.384087 0.652992 7 C -0.007549 -0.000083 -0.010600 -0.024391 -0.119433 -0.049472 8 H 0.011026 -0.069697 -0.050465 -0.003082 -0.172438 0.018714 9 C -0.006446 0.016315 0.012673 0.004777 0.083108 -0.017145 10 H -0.000294 0.008872 0.000793 0.001445 -0.044164 -0.037233 11 H -0.000047 0.004768 0.000981 -0.000039 -0.046455 0.013444 12 C 0.000853 -0.006874 -0.000877 -0.000184 -0.006556 0.001969 13 H -0.000273 0.000059 0.000140 0.000205 0.008148 0.000053 14 H 0.000252 0.000765 -0.000147 0.000013 -0.000547 0.000313 15 H 0.000138 -0.000243 -0.000039 -0.000075 0.000399 -0.000364 16 O -0.001547 0.051636 0.028378 0.006508 -0.040407 -0.052227 17 O -0.003582 0.011841 0.007041 -0.000506 -0.144202 0.048833 18 O 0.007440 -0.031329 0.002687 -0.001247 0.046275 0.008688 19 O 0.002781 0.023236 0.000629 0.001030 -0.024781 0.000348 20 H 0.000562 -0.002295 -0.000175 -0.000355 0.006295 -0.000924 7 8 9 10 11 12 1 H -0.007549 0.011026 -0.006446 -0.000294 -0.000047 0.000853 2 C -0.000083 -0.069697 0.016315 0.008872 0.004768 -0.006874 3 H -0.010600 -0.050465 0.012673 0.000793 0.000981 -0.000877 4 H -0.024391 -0.003082 0.004777 0.001445 -0.000039 -0.000184 5 C -0.119433 -0.172438 0.083108 -0.044164 -0.046455 -0.006556 6 H -0.049472 0.018714 -0.017145 -0.037233 0.013444 0.001969 7 C 5.948009 0.049633 -0.162480 -0.044074 -0.022517 0.048635 8 H 0.049633 0.990065 -0.184831 0.027199 0.007938 -0.015289 9 C -0.162480 -0.184831 6.052667 0.430690 0.371458 -0.056831 10 H -0.044074 0.027199 0.430690 0.555045 -0.051491 -0.034191 11 H -0.022517 0.007938 0.371458 -0.051491 0.476711 -0.073169 12 C 0.048635 -0.015289 -0.056831 -0.034191 -0.073169 5.999381 13 H 0.000754 -0.020000 0.024411 -0.004977 -0.010389 0.405894 14 H -0.029566 -0.009248 0.008183 -0.015183 0.004235 0.372718 15 H -0.001613 0.005566 -0.035215 0.013881 -0.009613 0.411333 16 O -0.032594 -0.003274 -0.001770 -0.005154 -0.023812 0.006486 17 O 0.003646 -0.002666 -0.009260 -0.002246 0.009224 -0.001808 18 O -0.258659 0.036219 0.015608 -0.000169 -0.006543 -0.002501 19 O -0.145324 -0.007129 -0.016199 0.023288 0.001588 0.009036 20 H -0.000024 0.001353 0.004252 0.001648 0.002269 -0.001880 13 14 15 16 17 18 1 H -0.000273 0.000252 0.000138 -0.001547 -0.003582 0.007440 2 C 0.000059 0.000765 -0.000243 0.051636 0.011841 -0.031329 3 H 0.000140 -0.000147 -0.000039 0.028378 0.007041 0.002687 4 H 0.000205 0.000013 -0.000075 0.006508 -0.000506 -0.001247 5 C 0.008148 -0.000547 0.000399 -0.040407 -0.144202 0.046275 6 H 0.000053 0.000313 -0.000364 -0.052227 0.048833 0.008688 7 C 0.000754 -0.029566 -0.001613 -0.032594 0.003646 -0.258659 8 H -0.020000 -0.009248 0.005566 -0.003274 -0.002666 0.036219 9 C 0.024411 0.008183 -0.035215 -0.001770 -0.009260 0.015608 10 H -0.004977 -0.015183 0.013881 -0.005154 -0.002246 -0.000169 11 H -0.010389 0.004235 -0.009613 -0.023812 0.009224 -0.006543 12 C 0.405894 0.372718 0.411333 0.006486 -0.001808 -0.002501 13 H 0.358571 0.012081 -0.007341 0.000918 0.000143 -0.003908 14 H 0.012081 0.355157 -0.013585 0.000731 -0.000160 0.011070 15 H -0.007341 -0.013585 0.361460 -0.000033 -0.000078 -0.000754 16 O 0.000918 0.000731 -0.000033 8.544857 -0.241387 0.005126 17 O 0.000143 -0.000160 -0.000078 -0.241387 8.712107 -0.000325 18 O -0.003908 0.011070 -0.000754 0.005126 -0.000325 8.851601 19 O -0.000309 0.007263 0.002083 0.007574 0.000820 -0.163311 20 H -0.000732 0.003491 -0.000086 -0.001024 -0.000045 0.021954 19 20 1 H 0.002781 0.000562 2 C 0.023236 -0.002295 3 H 0.000629 -0.000175 4 H 0.001030 -0.000355 5 C -0.024781 0.006295 6 H 0.000348 -0.000924 7 C -0.145324 -0.000024 8 H -0.007129 0.001353 9 C -0.016199 0.004252 10 H 0.023288 0.001648 11 H 0.001588 0.002269 12 C 0.009036 -0.001880 13 H -0.000309 -0.000732 14 H 0.007263 0.003491 15 H 0.002083 -0.000086 16 O 0.007574 -0.001024 17 O 0.000820 -0.000045 18 O -0.163311 0.021954 19 O 8.434318 0.150372 20 H 0.150372 0.666011 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000783 0.009982 0.001379 0.002218 -0.010313 -0.002211 2 C 0.009982 -0.023695 -0.010037 -0.012445 0.024313 0.019468 3 H 0.001379 -0.010037 -0.000160 -0.002096 0.008391 0.002157 4 H 0.002218 -0.012445 -0.002096 -0.006410 0.014385 0.004649 5 C -0.010313 0.024313 0.008391 0.014385 -0.023258 -0.004663 6 H -0.002211 0.019468 0.002157 0.004649 -0.004663 -0.008176 7 C -0.000208 0.009604 0.001952 0.000461 -0.027126 -0.007701 8 H -0.000320 0.011218 0.000676 0.000932 -0.002992 -0.001695 9 C -0.000087 -0.003904 -0.000431 -0.000109 0.000316 0.000729 10 H 0.000090 -0.000572 -0.000072 -0.000135 -0.002645 0.000474 11 H -0.000092 -0.000419 -0.000112 0.000049 0.007211 0.002185 12 C 0.000035 0.000530 0.000257 0.000014 -0.004831 -0.001017 13 H 0.000022 -0.000071 -0.000007 -0.000026 -0.000246 0.000020 14 H 0.000024 -0.000173 -0.000009 -0.000016 -0.001316 0.000029 15 H -0.000010 0.000090 0.000020 0.000013 0.000328 -0.000078 16 O 0.001474 -0.021241 -0.000226 -0.006785 0.018654 -0.007293 17 O 0.000139 0.003445 -0.001459 0.001575 -0.003077 0.001866 18 O -0.000049 -0.000908 -0.000071 -0.000063 0.000687 0.000427 19 O 0.000020 0.000410 0.000028 0.000006 -0.000468 -0.000172 20 H 0.000004 -0.000152 -0.000028 -0.000010 0.000397 0.000089 7 8 9 10 11 12 1 H -0.000208 -0.000320 -0.000087 0.000090 -0.000092 0.000035 2 C 0.009604 0.011218 -0.003904 -0.000572 -0.000419 0.000530 3 H 0.001952 0.000676 -0.000431 -0.000072 -0.000112 0.000257 4 H 0.000461 0.000932 -0.000109 -0.000135 0.000049 0.000014 5 C -0.027126 -0.002992 0.000316 -0.002645 0.007211 -0.004831 6 H -0.007701 -0.001695 0.000729 0.000474 0.002185 -0.001017 7 C 0.031351 -0.010267 0.000805 0.002860 -0.011162 0.003893 8 H -0.010267 0.005695 0.002644 0.000823 0.005889 -0.008719 9 C 0.000805 0.002644 0.006075 -0.000839 0.001406 -0.006816 10 H 0.002860 0.000823 -0.000839 0.001883 -0.002685 -0.000178 11 H -0.011162 0.005889 0.001406 -0.002685 0.020579 -0.012265 12 C 0.003893 -0.008719 -0.006816 -0.000178 -0.012265 0.021416 13 H -0.000348 -0.000443 -0.000101 0.000061 -0.001005 0.001380 14 H 0.000525 -0.000568 -0.002947 -0.000373 -0.001833 0.005272 15 H 0.000348 -0.000294 0.000618 0.000022 0.000450 -0.001577 16 O 0.011784 -0.003329 0.005196 0.002679 -0.013284 0.002924 17 O 0.000761 0.000684 -0.003054 -0.000397 0.004095 -0.001035 18 O 0.001948 -0.001046 -0.000724 -0.000524 -0.000002 0.000836 19 O -0.000476 0.000217 0.000321 0.000127 0.000062 -0.000259 20 H 0.000216 0.000111 -0.000430 -0.000053 0.000088 -0.000067 13 14 15 16 17 18 1 H 0.000022 0.000024 -0.000010 0.001474 0.000139 -0.000049 2 C -0.000071 -0.000173 0.000090 -0.021241 0.003445 -0.000908 3 H -0.000007 -0.000009 0.000020 -0.000226 -0.001459 -0.000071 4 H -0.000026 -0.000016 0.000013 -0.006785 0.001575 -0.000063 5 C -0.000246 -0.001316 0.000328 0.018654 -0.003077 0.000687 6 H 0.000020 0.000029 -0.000078 -0.007293 0.001866 0.000427 7 C -0.000348 0.000525 0.000348 0.011784 0.000761 0.001948 8 H -0.000443 -0.000568 -0.000294 -0.003329 0.000684 -0.001046 9 C -0.000101 -0.002947 0.000618 0.005196 -0.003054 -0.000724 10 H 0.000061 -0.000373 0.000022 0.002679 -0.000397 -0.000524 11 H -0.001005 -0.001833 0.000450 -0.013284 0.004095 -0.000002 12 C 0.001380 0.005272 -0.001577 0.002924 -0.001035 0.000836 13 H 0.000055 0.000415 0.000042 0.000133 0.000012 0.000060 14 H 0.000415 0.000859 -0.000145 0.000479 -0.000109 -0.000045 15 H 0.000042 -0.000145 0.000118 -0.000050 -0.000046 0.000036 16 O 0.000133 0.000479 -0.000050 0.440505 -0.149037 0.000182 17 O 0.000012 -0.000109 -0.000046 -0.149037 0.861266 -0.000021 18 O 0.000060 -0.000045 0.000036 0.000182 -0.000021 -0.001407 19 O -0.000017 -0.000014 0.000012 0.000015 -0.000001 0.000069 20 H -0.000007 -0.000093 0.000005 -0.000034 0.000021 -0.000135 19 20 1 H 0.000020 0.000004 2 C 0.000410 -0.000152 3 H 0.000028 -0.000028 4 H 0.000006 -0.000010 5 C -0.000468 0.000397 6 H -0.000172 0.000089 7 C -0.000476 0.000216 8 H 0.000217 0.000111 9 C 0.000321 -0.000430 10 H 0.000127 -0.000053 11 H 0.000062 0.000088 12 C -0.000259 -0.000067 13 H -0.000017 -0.000007 14 H -0.000014 -0.000093 15 H 0.000012 0.000005 16 O 0.000015 -0.000034 17 O -0.000001 0.000021 18 O 0.000069 -0.000135 19 O 0.000066 0.000036 20 H 0.000036 0.000082 Mulliken charges and spin densities: 1 2 1 H 0.303841 0.001314 2 C -1.142349 0.005444 3 H 0.244477 0.000154 4 H 0.274428 -0.003792 5 C 0.402216 -0.006253 6 H 0.260999 -0.000911 7 C 0.857702 0.009220 8 H 0.390407 -0.000784 9 C -0.533965 -0.001330 10 H 0.176313 0.000546 11 H 0.351460 -0.000845 12 C -1.056147 -0.000205 13 H 0.236552 -0.000069 14 H 0.292164 -0.000038 15 H 0.274178 -0.000096 16 O -0.248985 0.282746 17 O -0.387392 0.715628 18 O -0.537920 -0.000752 19 O -0.307312 -0.000016 20 H 0.149333 0.000040 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.319603 0.003119 5 C 0.663215 -0.007165 7 C 1.248109 0.008436 9 C -0.006192 -0.001628 12 C -0.253253 -0.000408 16 O -0.248985 0.282746 17 O -0.387392 0.715628 18 O -0.537920 -0.000752 19 O -0.157979 0.000024 Electronic spatial extent (au): = 1436.1166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8828 Y= 0.6734 Z= -0.0976 Tot= 2.9620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1629 YY= -56.7411 ZZ= -53.8502 XY= -4.0475 XZ= -3.6027 YZ= -1.1571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5781 YY= -1.1564 ZZ= 1.7345 XY= -4.0475 XZ= -3.6027 YZ= -1.1571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3345 YYY= 3.5477 ZZZ= -1.1886 XYY= 6.8061 XXY= 23.2435 XXZ= -5.7304 XZZ= 0.0055 YZZ= 0.9673 YYZ= -3.2692 XYZ= -4.1165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1068.9200 YYYY= -571.5649 ZZZZ= -156.1681 XXXY= 31.7520 XXXZ= -32.8741 YYYX= 28.9923 YYYZ= -4.2226 ZZZX= -3.5140 ZZZY= -5.3679 XXYY= -263.4829 XXZZ= -201.7591 YYZZ= -122.1875 XXYZ= -15.1874 YYXZ= -10.1655 ZZXY= 11.8715 N-N= 4.991971899516D+02 E-N=-2.165099938113D+03 KE= 4.946819104861D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00009 0.41039 0.14644 0.13689 2 C(13) 0.00580 6.52052 2.32668 2.17501 3 H(1) -0.00013 -0.59206 -0.21126 -0.19749 4 H(1) -0.00030 -1.33472 -0.47626 -0.44521 5 C(13) -0.00959 -10.78533 -3.84847 -3.59760 6 H(1) 0.00204 9.09850 3.24657 3.03493 7 C(13) 0.00081 0.90772 0.32390 0.30278 8 H(1) -0.00012 -0.54685 -0.19513 -0.18241 9 C(13) 0.00011 0.12283 0.04383 0.04097 10 H(1) 0.00013 0.56451 0.20143 0.18830 11 H(1) 0.00016 0.73614 0.26267 0.24555 12 C(13) -0.00004 -0.04899 -0.01748 -0.01634 13 H(1) 0.00001 0.06621 0.02363 0.02209 14 H(1) 0.00006 0.24866 0.08873 0.08294 15 H(1) 0.00001 0.02480 0.00885 0.00827 16 O(17) 0.04018 -24.35843 -8.69169 -8.12510 17 O(17) 0.03796 -23.01228 -8.21135 -7.67607 18 O(17) -0.00029 0.17725 0.06325 0.05912 19 O(17) 0.00006 -0.03836 -0.01369 -0.01280 20 H(1) 0.00000 0.00042 0.00015 0.00014 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001357 0.004782 -0.003425 2 Atom -0.005218 0.019348 -0.014130 3 Atom -0.004578 0.003651 0.000926 4 Atom -0.005423 0.012580 -0.007156 5 Atom 0.002453 0.007975 -0.010428 6 Atom 0.001945 0.002572 -0.004517 7 Atom 0.008128 -0.003895 -0.004234 8 Atom 0.004844 -0.003735 -0.001109 9 Atom 0.006820 -0.002744 -0.004076 10 Atom 0.003990 -0.002585 -0.001405 11 Atom 0.009022 -0.003578 -0.005444 12 Atom 0.002445 -0.001227 -0.001218 13 Atom 0.001879 -0.001054 -0.000826 14 Atom 0.001644 -0.000828 -0.000816 15 Atom 0.001614 -0.000736 -0.000878 16 Atom -0.092442 -0.078730 0.171171 17 Atom -0.170110 -0.156232 0.326342 18 Atom -0.000423 0.000815 -0.000392 19 Atom 0.000885 0.000033 -0.000917 20 Atom 0.000966 -0.000144 -0.000822 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003080 -0.000192 0.000251 2 Atom -0.010329 -0.001069 0.006475 3 Atom 0.001747 0.001015 0.006325 4 Atom -0.000782 0.001146 0.003149 5 Atom 0.010298 0.000097 -0.001204 6 Atom 0.011476 -0.006725 -0.008680 7 Atom 0.005464 0.004183 0.000741 8 Atom 0.002639 0.005379 0.001846 9 Atom 0.001275 -0.001198 -0.000692 10 Atom 0.000521 -0.002162 -0.000184 11 Atom -0.004914 -0.001354 0.000826 12 Atom -0.000323 0.000345 0.000004 13 Atom -0.000576 0.000982 -0.000171 14 Atom 0.000185 0.000225 0.000022 15 Atom -0.000610 -0.000047 0.000019 16 Atom -0.680525 -0.876322 0.821573 17 Atom -1.364236 -1.600211 1.575248 18 Atom 0.000818 -0.000355 0.000529 19 Atom 0.001890 -0.000456 -0.000677 20 Atom 0.001126 -0.000298 -0.000185 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.874 -0.669 -0.625 0.2693 -0.1289 0.9544 1 H(1) Bbb -0.0026 -1.361 -0.486 -0.454 0.8836 -0.3610 -0.2981 Bcc 0.0061 3.235 1.154 1.079 0.3830 0.9236 0.0167 Baa -0.0154 -2.071 -0.739 -0.691 -0.1158 -0.2149 0.9697 2 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 0.9361 0.3028 0.1789 Bcc 0.0242 3.247 1.159 1.083 -0.3320 0.9285 0.1661 Baa -0.0050 -2.660 -0.949 -0.887 0.9253 -0.3273 0.1914 3 H(1) Bbb -0.0041 -2.169 -0.774 -0.724 -0.3504 -0.5450 0.7617 Bcc 0.0091 4.830 1.723 1.611 0.1450 0.7719 0.6190 Baa -0.0082 -4.382 -1.564 -1.462 -0.4117 -0.1516 0.8986 4 H(1) Bbb -0.0049 -2.602 -0.928 -0.868 0.9107 -0.0335 0.4116 Bcc 0.0131 6.984 2.492 2.330 -0.0323 0.9879 0.1518 Baa -0.0106 -1.421 -0.507 -0.474 -0.1032 0.1213 0.9872 5 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.7877 -0.5960 0.1556 Bcc 0.0159 2.134 0.762 0.712 0.6073 0.7937 -0.0341 Baa -0.0106 -5.633 -2.010 -1.879 -0.2434 0.6739 0.6976 6 H(1) Bbb -0.0083 -4.423 -1.578 -1.475 0.7474 -0.3280 0.5777 Bcc 0.0188 10.055 3.588 3.354 0.6182 0.6620 -0.4239 Baa -0.0065 -0.877 -0.313 -0.293 -0.4248 0.7282 0.5378 7 C(13) Bbb -0.0048 -0.647 -0.231 -0.216 -0.0073 -0.5969 0.8023 Bcc 0.0114 1.524 0.544 0.508 0.9053 0.3369 0.2589 Baa -0.0047 -2.506 -0.894 -0.836 0.0733 0.8378 -0.5410 8 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 -0.5495 0.4866 0.6791 Bcc 0.0088 4.714 1.682 1.572 0.8322 0.2476 0.4961 Baa -0.0044 -0.591 -0.211 -0.197 0.0611 0.3432 0.9373 9 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 -0.1656 0.9295 -0.3296 Bcc 0.0071 0.957 0.342 0.319 0.9843 0.1351 -0.1136 Baa -0.0026 -1.401 -0.500 -0.467 -0.0700 0.9972 0.0262 10 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.3316 -0.0016 0.9434 Bcc 0.0048 2.556 0.912 0.853 0.9408 0.0747 -0.3306 Baa -0.0058 -3.097 -1.105 -1.033 -0.0988 -0.5302 0.8421 11 H(1) Bbb -0.0051 -2.697 -0.962 -0.899 0.3244 0.7828 0.5310 Bcc 0.0109 5.794 2.067 1.933 0.9407 -0.3256 -0.0946 Baa -0.0013 -0.173 -0.062 -0.058 0.1253 0.7302 -0.6717 12 C(13) Bbb -0.0012 -0.164 -0.058 -0.055 -0.0094 0.6778 0.7352 Bcc 0.0025 0.336 0.120 0.112 0.9921 -0.0858 0.0918 Baa -0.0012 -0.624 -0.223 -0.208 0.2998 0.8509 -0.4314 13 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 -0.1820 0.4949 0.8496 Bcc 0.0023 1.230 0.439 0.410 0.9365 -0.1761 0.3033 Baa -0.0008 -0.451 -0.161 -0.150 -0.0132 0.8391 -0.5438 14 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 -0.1162 0.5389 0.8343 Bcc 0.0017 0.896 0.320 0.299 0.9931 0.0742 0.0904 Baa -0.0009 -0.475 -0.170 -0.158 0.1860 0.8070 -0.5605 15 H(1) Bbb -0.0009 -0.466 -0.166 -0.156 0.1484 0.5408 0.8280 Bcc 0.0018 0.941 0.336 0.314 0.9713 -0.2372 -0.0191 Baa -0.8500 61.502 21.946 20.515 0.6859 -0.1527 0.7115 16 O(17) Bbb -0.7524 54.444 19.427 18.160 0.4794 0.8304 -0.2839 Bcc 1.6024 -115.946 -41.372 -38.675 -0.5475 0.5358 0.6428 Baa -1.5438 111.706 39.860 37.261 0.8254 0.2222 0.5190 17 O(17) Bbb -1.5075 109.084 38.924 36.386 0.1414 0.8086 -0.5711 Bcc 3.0513 -220.790 -78.783 -73.648 -0.5466 0.5448 0.6359 Baa -0.0012 0.088 0.031 0.029 0.6972 -0.4297 0.5738 18 O(17) Bbb -0.0001 0.005 0.002 0.002 -0.6025 0.0826 0.7938 Bcc 0.0013 -0.093 -0.033 -0.031 0.3885 0.8992 0.2013 Baa -0.0016 0.115 0.041 0.038 -0.4998 0.7568 0.4212 19 O(17) Bbb -0.0010 0.071 0.025 0.024 0.4266 -0.2081 0.8802 Bcc 0.0026 -0.186 -0.066 -0.062 0.7538 0.6196 -0.2189 Baa -0.0009 -0.464 -0.166 -0.155 0.1291 0.0515 0.9903 20 H(1) Bbb -0.0008 -0.451 -0.161 -0.150 -0.5253 0.8506 0.0242 Bcc 0.0017 0.915 0.326 0.305 0.8411 0.5233 -0.1369 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001480000 -0.003373550 -0.000795781 2 6 -0.000917940 -0.000806504 0.000465768 3 1 -0.000424078 -0.000317497 0.003842831 4 1 -0.003787577 -0.000589338 -0.000948318 5 6 0.003305177 -0.005067179 -0.001913981 6 1 -0.000542730 0.000155837 -0.002898807 7 6 -0.002622536 0.005149818 0.000030621 8 1 0.000200829 0.000191891 0.003291387 9 6 0.000271799 0.000486656 -0.000562124 10 1 0.000475743 -0.000581516 -0.003737653 11 1 -0.002157537 0.003286855 -0.000295989 12 6 0.000720510 0.000336997 0.000155422 13 1 0.000052441 0.001545140 0.003810729 14 1 0.002860605 -0.002597996 0.000361193 15 1 0.002149513 0.003138220 -0.002033172 16 8 0.011203518 0.003668432 0.012485346 17 8 -0.017386730 0.004036140 -0.011531220 18 8 0.003180596 -0.001054486 0.016046147 19 8 -0.009702231 -0.006072039 -0.014628897 20 1 0.011640629 -0.001535882 -0.001143503 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386730 RMS 0.005355830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021189738 RMS 0.003941020 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 --- 0.00230 0.00330 0.00358 0.00435 0.00500 Eigenvalues --- 0.00673 0.01247 0.03449 0.03626 0.03772 Eigenvalues --- 0.04550 0.04797 0.05006 0.05419 0.05507 Eigenvalues --- 0.05690 0.05842 0.07772 0.07916 0.08448 Eigenvalues --- 0.12284 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16711 0.17688 Eigenvalues --- 0.19130 0.20493 0.21922 0.25000 0.25000 Eigenvalues --- 0.28285 0.29152 0.29349 0.30355 0.33692 Eigenvalues --- 0.33983 0.34006 0.34045 0.34146 0.34151 Eigenvalues --- 0.34152 0.34305 0.34427 0.34486 0.34913 Eigenvalues --- 0.36345 0.40471 0.52608 0.61333 RFO step: Lambda=-3.85856110D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04413138 RMS(Int)= 0.00191556 Iteration 2 RMS(Cart)= 0.00185435 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06615 -0.00374 0.00000 -0.01075 -0.01075 2.05540 R2 2.07076 -0.00382 0.00000 -0.01105 -0.01105 2.05971 R3 2.06819 -0.00392 0.00000 -0.01129 -0.01129 2.05690 R4 2.87261 -0.00673 0.00000 -0.02189 -0.02189 2.85072 R5 2.06518 -0.00289 0.00000 -0.00830 -0.00830 2.05689 R6 2.91520 -0.00738 0.00000 -0.02574 -0.02574 2.88945 R7 2.79117 -0.00975 0.00000 -0.02763 -0.02763 2.76354 R8 2.07853 -0.00322 0.00000 -0.00945 -0.00945 2.06908 R9 2.89280 -0.00730 0.00000 -0.02455 -0.02455 2.86825 R10 2.70918 -0.01006 0.00000 -0.02462 -0.02462 2.68456 R11 2.07320 -0.00378 0.00000 -0.01098 -0.01098 2.06221 R12 2.07255 -0.00393 0.00000 -0.01141 -0.01141 2.06114 R13 2.89687 -0.00662 0.00000 -0.02241 -0.02241 2.87446 R14 2.07360 -0.00407 0.00000 -0.01185 -0.01185 2.06174 R15 2.07084 -0.00383 0.00000 -0.01108 -0.01108 2.05975 R16 2.07074 -0.00430 0.00000 -0.01245 -0.01245 2.05829 R17 2.49900 -0.02119 0.00000 -0.03433 -0.03433 2.46467 R18 2.76845 -0.01757 0.00000 -0.04784 -0.04784 2.72061 R19 1.84021 -0.01177 0.00000 -0.02221 -0.02221 1.81800 A1 1.89373 0.00055 0.00000 0.00282 0.00281 1.89654 A2 1.90020 0.00047 0.00000 0.00331 0.00330 1.90351 A3 1.91661 -0.00039 0.00000 -0.00245 -0.00246 1.91415 A4 1.90180 0.00067 0.00000 0.00419 0.00419 1.90599 A5 1.93908 -0.00081 0.00000 -0.00517 -0.00517 1.93391 A6 1.91189 -0.00045 0.00000 -0.00244 -0.00244 1.90945 A7 1.94470 0.00029 0.00000 0.00156 0.00154 1.94624 A8 2.00379 -0.00097 0.00000 -0.00708 -0.00709 1.99670 A9 1.90368 0.00037 0.00000 0.00175 0.00174 1.90542 A10 1.93850 0.00020 0.00000 -0.00075 -0.00076 1.93774 A11 1.84765 0.00010 0.00000 0.00625 0.00625 1.85389 A12 1.81397 0.00009 0.00000 -0.00065 -0.00065 1.81332 A13 1.88569 0.00016 0.00000 0.00327 0.00328 1.88897 A14 1.98381 -0.00104 0.00000 -0.00897 -0.00901 1.97480 A15 1.92762 0.00081 0.00000 0.00052 0.00042 1.92805 A16 1.91874 0.00049 0.00000 0.00454 0.00456 1.92330 A17 1.75543 0.00030 0.00000 0.01025 0.01026 1.76569 A18 1.97698 -0.00051 0.00000 -0.00667 -0.00671 1.97027 A19 1.89701 0.00027 0.00000 -0.00272 -0.00274 1.89427 A20 1.87981 0.00036 0.00000 0.00136 0.00138 1.88119 A21 1.97851 -0.00171 0.00000 -0.00915 -0.00916 1.96934 A22 1.85952 -0.00010 0.00000 0.00442 0.00441 1.86393 A23 1.92866 0.00052 0.00000 0.00083 0.00078 1.92945 A24 1.91593 0.00074 0.00000 0.00605 0.00605 1.92198 A25 1.94139 -0.00056 0.00000 -0.00351 -0.00352 1.93787 A26 1.94867 -0.00075 0.00000 -0.00502 -0.00503 1.94364 A27 1.93205 -0.00019 0.00000 -0.00060 -0.00060 1.93145 A28 1.87664 0.00059 0.00000 0.00258 0.00257 1.87921 A29 1.87918 0.00049 0.00000 0.00384 0.00384 1.88303 A30 1.88304 0.00051 0.00000 0.00329 0.00329 1.88633 A31 1.95865 -0.00397 0.00000 -0.01564 -0.01564 1.94301 A32 1.88368 -0.00325 0.00000 -0.01279 -0.01279 1.87088 A33 1.74607 -0.00080 0.00000 -0.00491 -0.00491 1.74116 D1 -1.06026 0.00023 0.00000 0.00529 0.00529 -1.05497 D2 1.16253 -0.00006 0.00000 -0.00038 -0.00038 1.16215 D3 -3.09371 -0.00029 0.00000 -0.00433 -0.00433 -3.09805 D4 3.12784 0.00031 0.00000 0.00668 0.00668 3.13451 D5 -0.93256 0.00002 0.00000 0.00101 0.00101 -0.93155 D6 1.09438 -0.00021 0.00000 -0.00294 -0.00294 1.09144 D7 1.02578 0.00030 0.00000 0.00634 0.00634 1.03212 D8 -3.03461 0.00000 0.00000 0.00067 0.00067 -3.03394 D9 -1.00767 -0.00023 0.00000 -0.00327 -0.00328 -1.01095 D10 1.12601 0.00036 0.00000 0.00914 0.00915 1.13516 D11 -3.02275 0.00041 0.00000 0.01137 0.01137 -3.01138 D12 -0.77843 -0.00046 0.00000 -0.00474 -0.00474 -0.78317 D13 -2.93124 0.00012 0.00000 0.00469 0.00470 -2.92654 D14 -0.79681 0.00017 0.00000 0.00691 0.00692 -0.78989 D15 1.44751 -0.00070 0.00000 -0.00919 -0.00919 1.43832 D16 -0.95181 0.00038 0.00000 0.01125 0.01125 -0.94056 D17 1.18262 0.00042 0.00000 0.01348 0.01347 1.19609 D18 -2.85625 -0.00045 0.00000 -0.00263 -0.00263 -2.85888 D19 1.39704 0.00039 0.00000 -0.00541 -0.00540 1.39164 D20 -0.69737 -0.00021 0.00000 -0.01170 -0.01170 -0.70907 D21 -2.74112 -0.00051 0.00000 -0.01322 -0.01322 -2.75434 D22 1.10397 0.00007 0.00000 -0.01118 -0.01116 1.09280 D23 -0.90416 -0.00014 0.00000 -0.01568 -0.01565 -0.91981 D24 -3.02736 -0.00024 0.00000 -0.01842 -0.01839 -3.04575 D25 -3.06316 -0.00008 0.00000 -0.00982 -0.00983 -3.07298 D26 1.21190 -0.00029 0.00000 -0.01432 -0.01432 1.19759 D27 -0.91130 -0.00039 0.00000 -0.01706 -0.01705 -0.92835 D28 -1.11487 0.00030 0.00000 0.00175 0.00171 -1.11316 D29 -3.12300 0.00009 0.00000 -0.00275 -0.00278 -3.12577 D30 1.03698 -0.00001 0.00000 -0.00549 -0.00551 1.03147 D31 -1.07620 0.00045 0.00000 -0.00011 -0.00009 -1.07629 D32 -3.06493 -0.00018 0.00000 -0.00903 -0.00905 -3.07398 D33 1.17182 -0.00071 0.00000 -0.01741 -0.01741 1.15441 D34 1.06015 0.00001 0.00000 0.00087 0.00087 1.06101 D35 -1.03631 0.00016 0.00000 0.00340 0.00339 -1.03291 D36 -3.13452 0.00014 0.00000 0.00300 0.00299 -3.13153 D37 -3.08868 -0.00047 0.00000 -0.00860 -0.00860 -3.09728 D38 1.09805 -0.00032 0.00000 -0.00607 -0.00608 1.09198 D39 -1.00016 -0.00034 0.00000 -0.00647 -0.00648 -1.00664 D40 -1.04272 0.00017 0.00000 0.00096 0.00098 -1.04174 D41 -3.13917 0.00032 0.00000 0.00350 0.00350 -3.13567 D42 1.04580 0.00029 0.00000 0.00309 0.00310 1.04890 D43 -2.15994 0.00118 0.00000 0.14403 0.14403 -2.01591 Item Value Threshold Converged? Maximum Force 0.021190 0.000450 NO RMS Force 0.003941 0.000300 NO Maximum Displacement 0.318927 0.001800 NO RMS Displacement 0.044099 0.001200 NO Predicted change in Energy=-1.994143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.106945 2.352447 -0.223079 2 6 0 1.633782 1.444811 -0.508860 3 1 0 1.632954 1.368692 -1.596152 4 1 0 2.661374 1.503796 -0.154847 5 6 0 0.957552 0.248050 0.112553 6 1 0 0.958221 0.308869 1.199309 7 6 0 -0.448237 -0.030620 -0.420404 8 1 0 -0.366168 -0.300892 -1.478252 9 6 0 -1.170746 -1.123994 0.345279 10 1 0 -1.299557 -0.796918 1.378388 11 1 0 -0.519904 -1.998874 0.370504 12 6 0 -2.513012 -1.487940 -0.270843 13 1 0 -2.388691 -1.858562 -1.289431 14 1 0 -3.178166 -0.625406 -0.311479 15 1 0 -3.004466 -2.266663 0.310896 16 8 0 1.708544 -0.959280 -0.229477 17 8 0 2.758821 -1.096132 0.531609 18 8 0 -1.196647 1.174135 -0.501518 19 8 0 -1.304049 1.699206 0.834693 20 1 0 -2.255628 1.633202 0.959884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087672 0.000000 3 H 1.769121 1.089953 0.000000 4 H 1.772318 1.088463 1.775742 0.000000 5 C 2.136224 1.508535 2.152134 2.133403 0.000000 6 H 2.494297 2.159766 3.064816 2.482402 1.088457 7 C 2.852461 2.553335 2.769804 3.477734 1.529033 8 H 3.284163 2.826127 2.607278 3.764878 2.141082 9 C 4.194824 3.897908 4.224142 4.673387 2.542896 10 H 4.274863 4.146267 4.705038 4.830432 2.790849 11 H 4.683265 4.155792 4.454552 4.760800 2.701496 12 C 5.277778 5.084641 5.206325 5.978144 3.899419 13 H 5.575767 5.263255 5.165547 6.172187 4.195321 14 H 5.218966 5.242099 5.364112 6.217577 4.248163 15 H 6.206851 5.996697 6.193408 6.821658 4.696882 16 O 3.365931 2.421424 2.700549 2.642006 1.462402 17 O 3.897556 2.967268 3.445331 2.690789 2.286265 18 O 2.602400 2.843351 3.040184 3.887568 2.423900 19 O 2.712656 3.240479 3.826779 4.091694 2.782477 20 H 3.636429 4.161755 4.660940 5.043439 3.600158 6 7 8 9 10 6 H 0.000000 7 C 2.171830 0.000000 8 H 3.048795 1.094909 0.000000 9 C 2.704619 1.517813 2.156411 0.000000 10 H 2.520396 2.132513 3.045924 1.091277 0.000000 11 H 2.863119 2.122427 2.514891 1.090708 1.751681 12 C 4.176042 2.531688 2.734202 1.521099 2.161006 13 H 4.700363 2.803916 2.559803 2.166855 3.070922 14 H 4.501672 2.796096 3.061700 2.170175 2.532635 15 H 4.808901 3.474045 3.745120 2.160880 2.491265 16 O 2.052466 2.355963 2.509451 2.940711 3.414713 17 O 2.379499 3.510963 3.799672 3.934081 4.156561 18 O 2.878360 1.420610 1.954331 2.449313 2.725745 19 O 2.680270 2.302169 3.198395 2.868406 2.554654 20 H 3.484251 2.817830 3.640782 3.026028 2.644750 11 12 13 14 15 11 H 0.000000 12 C 2.155193 0.000000 13 H 2.503485 1.091026 0.000000 14 H 3.068855 1.089975 1.760777 0.000000 15 H 2.499662 1.089200 1.762603 1.763872 0.000000 16 O 2.531149 4.254730 4.326609 4.898789 4.920743 17 O 3.404546 5.346930 5.513109 6.014998 5.885094 18 O 3.359522 2.978702 3.352466 2.683445 3.970807 19 O 3.808694 3.583531 4.283231 3.198413 4.346710 20 H 4.068425 3.364887 4.155664 2.751137 4.023790 16 17 18 19 20 16 O 0.000000 17 O 1.304248 0.000000 18 O 3.614637 4.676237 0.000000 19 O 4.156407 4.940920 1.439686 0.000000 20 H 4.883667 5.725154 1.862224 0.962045 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.121338 2.346233 0.199967 2 6 0 -1.642439 1.438656 0.496257 3 1 0 -1.638195 1.373394 1.584247 4 1 0 -2.671311 1.488547 0.144570 5 6 0 -0.961432 0.239432 -0.115106 6 1 0 -0.965433 0.289402 -1.202409 7 6 0 0.447318 -0.026299 0.416639 8 1 0 0.369642 -0.286445 1.477353 9 6 0 1.173644 -1.123333 -0.340147 10 1 0 1.297821 -0.805887 -1.376822 11 1 0 0.527502 -2.001929 -0.354824 12 6 0 2.519566 -1.473848 0.275787 13 1 0 2.400076 -1.834957 1.298362 14 1 0 3.180130 -0.607366 0.305955 15 1 0 3.013638 -2.255665 -0.299549 16 8 0 -1.704900 -0.968471 0.241046 17 8 0 -2.756516 -1.118589 -0.515678 18 8 0 1.189388 1.183236 0.483640 19 8 0 1.290242 1.695524 -0.858032 20 1 0 2.241816 1.633423 -0.985239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1642741 1.1450031 0.8476062 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.1584577931 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.1462346364 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003048 -0.000138 -0.002408 Ang= 0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862337904 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000330374 0.000095264 -0.000151025 2 6 0.000253093 0.000677728 0.000362033 3 1 -0.000017800 0.000111408 -0.000063769 4 1 0.000045474 0.000288094 -0.000136294 5 6 0.000753837 -0.003275695 -0.002428473 6 1 -0.000115916 -0.000029379 -0.000037085 7 6 -0.001016093 0.002605458 -0.001856521 8 1 0.000530733 -0.000882108 0.000204182 9 6 -0.000081627 -0.001095885 -0.000405515 10 1 0.000370798 -0.000391373 0.000142487 11 1 -0.000262577 -0.000018957 0.000267388 12 6 -0.000270087 -0.000751061 0.000470108 13 1 -0.000189546 0.000135429 0.000015644 14 1 -0.000224985 -0.000063887 -0.000201386 15 1 -0.000346020 0.000029055 -0.000255558 16 8 0.003264199 0.002342765 0.005038597 17 8 -0.002088408 -0.001177537 -0.002964168 18 8 0.001975709 0.000700433 0.005993192 19 8 -0.003393676 -0.000287978 -0.006423531 20 1 0.000482519 0.000988226 0.002429693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006423531 RMS 0.001778887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007340491 RMS 0.001219250 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= -1.91D-03 DEPred=-1.99D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5092D-01 Trust test= 9.60D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00330 0.00358 0.00448 0.00500 Eigenvalues --- 0.00672 0.01248 0.03508 0.03791 0.03809 Eigenvalues --- 0.04539 0.04824 0.05064 0.05463 0.05525 Eigenvalues --- 0.05734 0.05868 0.07698 0.07848 0.08358 Eigenvalues --- 0.12213 0.15670 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16149 0.16631 0.17478 Eigenvalues --- 0.19094 0.20379 0.21936 0.23731 0.25060 Eigenvalues --- 0.28528 0.29220 0.29896 0.31137 0.33711 Eigenvalues --- 0.33992 0.34021 0.34071 0.34147 0.34151 Eigenvalues --- 0.34245 0.34346 0.34461 0.34528 0.35286 Eigenvalues --- 0.36308 0.42671 0.52725 0.58613 RFO step: Lambda=-6.36750781D-04 EMin= 2.30100803D-03 Quartic linear search produced a step of -0.02733. Iteration 1 RMS(Cart)= 0.01617473 RMS(Int)= 0.00031174 Iteration 2 RMS(Cart)= 0.00033699 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00012 0.00029 -0.00236 -0.00206 2.05334 R2 2.05971 0.00006 0.00030 -0.00191 -0.00161 2.05810 R3 2.05690 0.00001 0.00031 -0.00208 -0.00177 2.05513 R4 2.85072 0.00120 0.00060 -0.00028 0.00032 2.85104 R5 2.05689 -0.00004 0.00023 -0.00167 -0.00144 2.05545 R6 2.88945 0.00192 0.00070 0.00174 0.00245 2.89190 R7 2.76354 -0.00084 0.00076 -0.00753 -0.00677 2.75676 R8 2.06908 0.00006 0.00026 -0.00160 -0.00134 2.06773 R9 2.86825 0.00205 0.00067 0.00215 0.00283 2.87108 R10 2.68456 0.00157 0.00067 -0.00087 -0.00019 2.68437 R11 2.06221 -0.00003 0.00030 -0.00214 -0.00184 2.06038 R12 2.06114 -0.00014 0.00031 -0.00253 -0.00221 2.05893 R13 2.87446 0.00105 0.00061 -0.00071 -0.00010 2.87436 R14 2.06174 -0.00008 0.00032 -0.00246 -0.00214 2.05961 R15 2.05975 0.00009 0.00030 -0.00181 -0.00151 2.05824 R16 2.05829 0.00000 0.00034 -0.00234 -0.00200 2.05629 R17 2.46467 -0.00329 0.00094 -0.01164 -0.01070 2.45397 R18 2.72061 -0.00323 0.00131 -0.01761 -0.01630 2.70431 R19 1.81800 -0.00023 0.00061 -0.00459 -0.00398 1.81402 A1 1.89654 -0.00022 -0.00008 -0.00100 -0.00107 1.89547 A2 1.90351 -0.00038 -0.00009 -0.00155 -0.00164 1.90186 A3 1.91415 0.00041 0.00007 0.00197 0.00204 1.91619 A4 1.90599 -0.00018 -0.00011 -0.00024 -0.00035 1.90563 A5 1.93391 -0.00001 0.00014 -0.00112 -0.00097 1.93293 A6 1.90945 0.00037 0.00007 0.00188 0.00195 1.91140 A7 1.94624 0.00003 -0.00004 -0.00289 -0.00294 1.94330 A8 1.99670 -0.00006 0.00019 -0.00008 0.00009 1.99679 A9 1.90542 -0.00019 -0.00005 0.00200 0.00194 1.90735 A10 1.93774 -0.00022 0.00002 -0.00355 -0.00353 1.93421 A11 1.85389 -0.00023 -0.00017 -0.00180 -0.00196 1.85194 A12 1.81332 0.00070 0.00002 0.00706 0.00707 1.82039 A13 1.88897 -0.00035 -0.00009 -0.00812 -0.00825 1.88072 A14 1.97480 -0.00002 0.00025 -0.00019 -0.00002 1.97478 A15 1.92805 0.00061 -0.00001 0.00931 0.00928 1.93733 A16 1.92330 -0.00038 -0.00012 -0.00972 -0.00988 1.91342 A17 1.76569 0.00010 -0.00028 0.00396 0.00373 1.76942 A18 1.97027 0.00002 0.00018 0.00427 0.00442 1.97469 A19 1.89427 -0.00017 0.00007 0.00000 0.00008 1.89434 A20 1.88119 -0.00004 -0.00004 0.00105 0.00101 1.88221 A21 1.96934 0.00066 0.00025 0.00241 0.00266 1.97200 A22 1.86393 -0.00011 -0.00012 -0.00379 -0.00391 1.86001 A23 1.92945 -0.00009 -0.00002 0.00066 0.00064 1.93009 A24 1.92198 -0.00028 -0.00017 -0.00067 -0.00083 1.92114 A25 1.93787 0.00006 0.00010 -0.00061 -0.00051 1.93736 A26 1.94364 0.00024 0.00014 0.00020 0.00034 1.94398 A27 1.93145 0.00056 0.00002 0.00385 0.00386 1.93531 A28 1.87921 -0.00028 -0.00007 -0.00237 -0.00244 1.87677 A29 1.88303 -0.00026 -0.00011 -0.00030 -0.00041 1.88262 A30 1.88633 -0.00036 -0.00009 -0.00097 -0.00106 1.88527 A31 1.94301 0.00473 0.00043 0.01539 0.01582 1.95884 A32 1.87088 0.00734 0.00035 0.02604 0.02639 1.89727 A33 1.74116 0.00483 0.00013 0.02827 0.02841 1.76957 D1 -1.05497 -0.00001 -0.00014 0.00535 0.00520 -1.04977 D2 1.16215 -0.00034 0.00001 -0.00212 -0.00211 1.16004 D3 -3.09805 0.00037 0.00012 0.00802 0.00814 -3.08990 D4 3.13451 0.00002 -0.00018 0.00602 0.00583 3.14035 D5 -0.93155 -0.00031 -0.00003 -0.00145 -0.00148 -0.93303 D6 1.09144 0.00040 0.00008 0.00869 0.00878 1.10022 D7 1.03212 0.00001 -0.00017 0.00580 0.00563 1.03775 D8 -3.03394 -0.00032 -0.00002 -0.00167 -0.00168 -3.03562 D9 -1.01095 0.00039 0.00009 0.00848 0.00857 -1.00238 D10 1.13516 0.00045 -0.00025 0.01135 0.01108 1.14624 D11 -3.01138 -0.00030 -0.00031 -0.00696 -0.00727 -3.01865 D12 -0.78317 0.00022 0.00013 0.00637 0.00652 -0.77665 D13 -2.92654 0.00025 -0.00013 0.00424 0.00410 -2.92244 D14 -0.78989 -0.00050 -0.00019 -0.01407 -0.01425 -0.80415 D15 1.43832 0.00002 0.00025 -0.00074 -0.00047 1.43785 D16 -0.94056 0.00026 -0.00031 0.00433 0.00400 -0.93656 D17 1.19609 -0.00049 -0.00037 -0.01398 -0.01435 1.18174 D18 -2.85888 0.00003 0.00007 -0.00065 -0.00056 -2.85945 D19 1.39164 -0.00029 0.00015 -0.02432 -0.02418 1.36746 D20 -0.70907 -0.00009 0.00032 -0.02093 -0.02061 -0.72968 D21 -2.75434 -0.00006 0.00036 -0.01937 -0.01900 -2.77334 D22 1.09280 0.00030 0.00031 -0.01180 -0.01151 1.08130 D23 -0.91981 0.00054 0.00043 -0.00790 -0.00748 -0.92730 D24 -3.04575 0.00050 0.00050 -0.00933 -0.00884 -3.05459 D25 -3.07298 -0.00044 0.00027 -0.02943 -0.02914 -3.10213 D26 1.19759 -0.00020 0.00039 -0.02553 -0.02512 1.17246 D27 -0.92835 -0.00024 0.00047 -0.02696 -0.02648 -0.95483 D28 -1.11316 -0.00054 -0.00005 -0.02803 -0.02808 -1.14124 D29 -3.12577 -0.00030 0.00008 -0.02413 -0.02406 3.13335 D30 1.03147 -0.00034 0.00015 -0.02557 -0.02542 1.00606 D31 -1.07629 -0.00016 0.00000 -0.00360 -0.00361 -1.07990 D32 -3.07398 -0.00005 0.00025 0.00004 0.00027 -3.07370 D33 1.15441 0.00033 0.00048 0.00724 0.00774 1.16215 D34 1.06101 -0.00008 -0.00002 -0.00269 -0.00271 1.05830 D35 -1.03291 0.00008 -0.00009 0.00058 0.00049 -1.03243 D36 -3.13153 0.00000 -0.00008 -0.00092 -0.00101 -3.13253 D37 -3.09728 0.00010 0.00024 -0.00051 -0.00027 -3.09755 D38 1.09198 0.00026 0.00017 0.00276 0.00292 1.09490 D39 -1.00664 0.00018 0.00018 0.00125 0.00143 -1.00521 D40 -1.04174 -0.00027 -0.00003 -0.00518 -0.00521 -1.04695 D41 -3.13567 -0.00011 -0.00010 -0.00192 -0.00201 -3.13768 D42 1.04890 -0.00019 -0.00008 -0.00342 -0.00351 1.04540 D43 -2.01591 0.00008 -0.00394 0.04844 0.04450 -1.97141 Item Value Threshold Converged? Maximum Force 0.007340 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.058599 0.001800 NO RMS Displacement 0.016083 0.001200 NO Predicted change in Energy=-3.219020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.115279 2.350953 -0.219410 2 6 0 1.639234 1.442849 -0.504849 3 1 0 1.637465 1.367640 -1.591347 4 1 0 2.666367 1.501705 -0.152365 5 6 0 0.961531 0.245837 0.114884 6 1 0 0.958978 0.310476 1.200654 7 6 0 -0.446783 -0.029231 -0.416994 8 1 0 -0.356873 -0.307209 -1.471468 9 6 0 -1.167086 -1.130987 0.341688 10 1 0 -1.282620 -0.818568 1.379865 11 1 0 -0.520264 -2.007698 0.351160 12 6 0 -2.516882 -1.484590 -0.263788 13 1 0 -2.404526 -1.840233 -1.287882 14 1 0 -3.180058 -0.620908 -0.287314 15 1 0 -3.006019 -2.268996 0.310238 16 8 0 1.713821 -0.959156 -0.217077 17 8 0 2.774893 -1.094414 0.519238 18 8 0 -1.200521 1.171449 -0.506932 19 8 0 -1.335058 1.728205 0.804500 20 1 0 -2.277955 1.630803 0.955969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086581 0.000000 3 H 1.766861 1.089100 0.000000 4 H 1.769630 1.087525 1.774059 0.000000 5 C 2.137031 1.508704 2.150942 2.134266 0.000000 6 H 2.490894 2.157257 3.061570 2.482915 1.087696 7 C 2.853831 2.554644 2.770278 3.479296 1.530328 8 H 3.286442 2.825154 2.607081 3.761939 2.135547 9 C 4.200943 3.900857 4.224365 4.676592 2.545210 10 H 4.284093 4.147696 4.704732 4.829689 2.787355 11 H 4.690243 4.159621 4.452194 4.766976 2.707390 12 C 5.282608 5.089333 5.211164 5.983013 3.903477 13 H 5.576441 5.267235 5.169161 6.178342 4.201164 14 H 5.223646 5.247093 5.372462 6.221285 4.250384 15 H 6.213658 6.001711 6.197023 6.827016 4.701489 16 O 3.363789 2.420331 2.703410 2.639577 1.458817 17 O 3.894929 2.962461 3.436571 2.683778 2.290864 18 O 2.614733 2.852696 3.044440 3.897129 2.432670 19 O 2.727702 3.262244 3.834839 4.120473 2.819096 20 H 3.662535 4.184936 4.678524 5.068667 3.622129 6 7 8 9 10 6 H 0.000000 7 C 2.169873 0.000000 8 H 3.041913 1.094198 0.000000 9 C 2.708466 1.519309 2.150020 0.000000 10 H 2.516271 2.133162 3.041150 1.090306 0.000000 11 H 2.878146 2.123626 2.498065 1.089537 1.747413 12 C 4.177135 2.535124 2.740503 1.521048 2.160691 13 H 4.704415 2.805518 2.564517 2.165591 3.069095 14 H 4.495903 2.799587 3.077499 2.169765 2.533540 15 H 4.813285 3.477801 3.747140 2.162806 2.493581 16 O 2.047368 2.360707 2.507250 2.939620 3.398331 17 O 2.394910 3.519991 3.793489 3.946144 4.156944 18 O 2.884538 1.420508 1.956655 2.454075 2.743521 19 O 2.725709 2.317253 3.206210 2.901273 2.611483 20 H 3.504406 2.827354 3.652245 3.039548 2.677647 11 12 13 14 15 11 H 0.000000 12 C 2.153668 0.000000 13 H 2.502987 1.089896 0.000000 14 H 3.066813 1.089176 1.757652 0.000000 15 H 2.499786 1.088142 1.760573 1.761691 0.000000 16 O 2.532483 4.263463 4.345538 4.906057 4.926523 17 O 3.423506 5.363604 5.536091 6.027949 5.902734 18 O 3.362446 2.974301 3.336126 2.679429 3.970422 19 O 3.850503 3.586084 4.272654 3.180316 4.360507 20 H 4.085824 3.354187 4.135091 2.725755 4.019388 16 17 18 19 20 16 O 0.000000 17 O 1.298587 0.000000 18 O 3.621724 4.689464 0.000000 19 O 4.190608 4.994021 1.431060 0.000000 20 H 4.900836 5.757500 1.874020 0.959940 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.112051 2.351612 0.186996 2 6 0 -1.637225 1.448507 0.485744 3 1 0 -1.632352 1.387374 1.573116 4 1 0 -2.665279 1.505189 0.135595 5 6 0 -0.964142 0.241990 -0.120443 6 1 0 -0.964714 0.292553 -1.206963 7 6 0 0.445135 -0.029451 0.410749 8 1 0 0.357767 -0.293535 1.469000 9 6 0 1.160617 -1.142619 -0.335737 10 1 0 1.273737 -0.843945 -1.378216 11 1 0 0.511759 -2.017868 -0.331914 12 6 0 2.511418 -1.491498 0.270239 13 1 0 2.401334 -1.833582 1.299187 14 1 0 3.176641 -0.629133 0.280589 15 1 0 2.997020 -2.284413 -0.295031 16 8 0 -1.718190 -0.956843 0.229352 17 8 0 -2.781785 -1.099152 -0.501977 18 8 0 1.201894 1.170532 0.482867 19 8 0 1.333752 1.709938 -0.836067 20 1 0 2.275962 1.608382 -0.989075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1656297 1.1375436 0.8402569 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 504.5837790480 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 = 504.5715536287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000563 0.000564 0.004266 Ang= -0.50 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) = -497.862615507 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000240214 0.000572752 0.000116980 2 6 -0.000014543 0.000309707 -0.000009003 3 1 0.000035624 0.000088396 -0.000693000 4 1 0.000592133 0.000098741 0.000149195 5 6 0.000401057 -0.000404999 0.000395899 6 1 -0.000098718 0.000305580 0.000948541 7 6 -0.000311857 0.000298271 -0.000586784 8 1 -0.000206269 0.000178357 -0.000588663 9 6 -0.000271155 0.000167595 0.000170984 10 1 -0.000099108 0.000076356 0.001052114 11 1 0.000411882 -0.000470531 0.000066289 12 6 0.000083528 0.000033989 0.000194547 13 1 -0.000044141 -0.000168665 -0.000686353 14 1 -0.000531860 0.000404967 -0.000141194 15 1 -0.000296205 -0.000467669 0.000326351 16 8 -0.001113777 -0.000293125 -0.000765972 17 8 0.000827038 -0.000004968 0.000559633 18 8 0.000285857 0.000525952 0.000624315 19 8 0.002594748 -0.000679559 -0.001356450 20 1 -0.002004021 -0.000571148 0.000222572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594748 RMS 0.000631986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186276 RMS 0.000511204 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.78D-04 DEPred=-3.22D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2303D-01 Trust test= 8.62D-01 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00330 0.00351 0.00409 0.00500 Eigenvalues --- 0.00668 0.01248 0.03487 0.03796 0.03937 Eigenvalues --- 0.04612 0.04802 0.05055 0.05456 0.05505 Eigenvalues --- 0.05731 0.05850 0.07649 0.07828 0.08391 Eigenvalues --- 0.12241 0.15645 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16067 0.16880 0.17650 Eigenvalues --- 0.19166 0.20506 0.21942 0.24463 0.26297 Eigenvalues --- 0.28419 0.29237 0.29632 0.30759 0.33710 Eigenvalues --- 0.33992 0.34036 0.34078 0.34148 0.34152 Eigenvalues --- 0.34267 0.34367 0.34458 0.34976 0.35960 Eigenvalues --- 0.36620 0.43697 0.54210 0.59985 RFO step: Lambda=-1.11389346D-04 EMin= 2.30094693D-03 Quartic linear search produced a step of -0.11121. Iteration 1 RMS(Cart)= 0.01998284 RMS(Int)= 0.00094667 Iteration 2 RMS(Cart)= 0.00091875 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05334 0.00063 0.00023 0.00106 0.00129 2.05463 R2 2.05810 0.00068 0.00018 0.00135 0.00153 2.05963 R3 2.05513 0.00061 0.00020 0.00112 0.00131 2.05644 R4 2.85104 0.00120 -0.00004 0.00364 0.00360 2.85464 R5 2.05545 0.00097 0.00016 0.00209 0.00225 2.05769 R6 2.89190 0.00072 -0.00027 0.00304 0.00277 2.89467 R7 2.75676 0.00014 0.00075 -0.00142 -0.00067 2.75609 R8 2.06773 0.00051 0.00015 0.00098 0.00113 2.06886 R9 2.87108 0.00115 -0.00031 0.00435 0.00403 2.87511 R10 2.68437 -0.00105 0.00002 -0.00221 -0.00219 2.68218 R11 2.06038 0.00103 0.00020 0.00220 0.00240 2.06278 R12 2.05893 0.00062 0.00025 0.00103 0.00128 2.06021 R13 2.87436 0.00087 0.00001 0.00268 0.00269 2.87706 R14 2.05961 0.00070 0.00024 0.00125 0.00148 2.06109 R15 2.05824 0.00065 0.00017 0.00129 0.00145 2.05970 R16 2.05629 0.00064 0.00022 0.00114 0.00136 2.05765 R17 2.45397 0.00099 0.00119 -0.00144 -0.00025 2.45372 R18 2.70431 -0.00158 0.00181 -0.00820 -0.00639 2.69793 R19 1.81402 0.00206 0.00044 0.00241 0.00286 1.81688 A1 1.89547 -0.00013 0.00012 -0.00104 -0.00092 1.89455 A2 1.90186 -0.00009 0.00018 -0.00104 -0.00086 1.90101 A3 1.91619 0.00008 -0.00023 0.00096 0.00074 1.91693 A4 1.90563 -0.00011 0.00004 -0.00059 -0.00055 1.90508 A5 1.93293 0.00016 0.00011 0.00069 0.00079 1.93373 A6 1.91140 0.00007 -0.00022 0.00097 0.00075 1.91215 A7 1.94330 -0.00016 0.00033 -0.00181 -0.00149 1.94181 A8 1.99679 -0.00002 -0.00001 -0.00068 -0.00069 1.99610 A9 1.90735 0.00032 -0.00022 0.00219 0.00197 1.90933 A10 1.93421 0.00012 0.00039 -0.00086 -0.00047 1.93373 A11 1.85194 0.00012 0.00022 0.00160 0.00181 1.85375 A12 1.82039 -0.00036 -0.00079 -0.00001 -0.00079 1.81960 A13 1.88072 0.00020 0.00092 0.00168 0.00260 1.88332 A14 1.97478 0.00001 0.00000 -0.00069 -0.00069 1.97410 A15 1.93733 -0.00034 -0.00103 -0.00157 -0.00260 1.93473 A16 1.91342 0.00013 0.00110 0.00130 0.00240 1.91582 A17 1.76942 -0.00003 -0.00041 0.00045 0.00003 1.76945 A18 1.97469 0.00005 -0.00049 -0.00081 -0.00130 1.97338 A19 1.89434 0.00011 -0.00001 0.00176 0.00175 1.89609 A20 1.88221 -0.00012 -0.00011 -0.00083 -0.00094 1.88126 A21 1.97200 0.00015 -0.00030 0.00173 0.00143 1.97343 A22 1.86001 -0.00005 0.00044 -0.00244 -0.00200 1.85801 A23 1.93009 -0.00010 -0.00007 0.00021 0.00014 1.93022 A24 1.92114 0.00000 0.00009 -0.00067 -0.00058 1.92056 A25 1.93736 0.00010 0.00006 0.00033 0.00039 1.93774 A26 1.94398 0.00028 -0.00004 0.00169 0.00165 1.94563 A27 1.93531 -0.00005 -0.00043 0.00085 0.00042 1.93573 A28 1.87677 -0.00020 0.00027 -0.00185 -0.00158 1.87520 A29 1.88262 -0.00004 0.00005 -0.00045 -0.00040 1.88222 A30 1.88527 -0.00010 0.00012 -0.00073 -0.00062 1.88466 A31 1.95884 -0.00019 -0.00176 0.00384 0.00209 1.96092 A32 1.89727 -0.00219 -0.00293 -0.00019 -0.00312 1.89415 A33 1.76957 -0.00044 -0.00316 0.00561 0.00245 1.77202 D1 -1.04977 0.00009 -0.00058 0.00437 0.00379 -1.04598 D2 1.16004 0.00010 0.00023 0.00107 0.00131 1.16135 D3 -3.08990 -0.00015 -0.00091 0.00213 0.00123 -3.08867 D4 3.14035 0.00010 -0.00065 0.00460 0.00395 -3.13888 D5 -0.93303 0.00010 0.00016 0.00131 0.00147 -0.93155 D6 1.10022 -0.00015 -0.00098 0.00237 0.00139 1.10161 D7 1.03775 0.00008 -0.00063 0.00428 0.00365 1.04140 D8 -3.03562 0.00008 0.00019 0.00098 0.00117 -3.03446 D9 -1.00238 -0.00017 -0.00095 0.00204 0.00109 -1.00129 D10 1.14624 -0.00004 -0.00123 0.00051 -0.00072 1.14552 D11 -3.01865 0.00027 0.00081 0.00287 0.00368 -3.01497 D12 -0.77665 0.00005 -0.00072 -0.00014 -0.00086 -0.77752 D13 -2.92244 -0.00018 -0.00046 -0.00326 -0.00371 -2.92615 D14 -0.80415 0.00013 0.00159 -0.00090 0.00069 -0.80346 D15 1.43785 -0.00008 0.00005 -0.00391 -0.00386 1.43399 D16 -0.93656 -0.00019 -0.00044 -0.00180 -0.00224 -0.93880 D17 1.18174 0.00012 0.00160 0.00057 0.00216 1.18390 D18 -2.85945 -0.00009 0.00006 -0.00245 -0.00239 -2.86183 D19 1.36746 -0.00001 0.00269 -0.01188 -0.00919 1.35827 D20 -0.72968 -0.00006 0.00229 -0.01182 -0.00953 -0.73921 D21 -2.77334 -0.00007 0.00211 -0.01153 -0.00942 -2.78276 D22 1.08130 -0.00030 0.00128 -0.00992 -0.00864 1.07266 D23 -0.92730 -0.00024 0.00083 -0.00753 -0.00670 -0.93399 D24 -3.05459 -0.00025 0.00098 -0.00721 -0.00622 -3.06081 D25 -3.10213 0.00006 0.00324 -0.00733 -0.00409 -3.10621 D26 1.17246 0.00012 0.00279 -0.00494 -0.00215 1.17032 D27 -0.95483 0.00011 0.00295 -0.00462 -0.00167 -0.95650 D28 -1.14124 0.00012 0.00312 -0.00645 -0.00332 -1.14456 D29 3.13335 0.00018 0.00268 -0.00406 -0.00138 3.13197 D30 1.00606 0.00017 0.00283 -0.00374 -0.00091 1.00515 D31 -1.07990 0.00002 0.00040 -0.00403 -0.00363 -1.08354 D32 -3.07370 -0.00006 -0.00003 -0.00556 -0.00559 -3.07930 D33 1.16215 -0.00021 -0.00086 -0.00698 -0.00784 1.15430 D34 1.05830 -0.00008 0.00030 -0.00436 -0.00406 1.05425 D35 -1.03243 -0.00007 -0.00005 -0.00336 -0.00342 -1.03585 D36 -3.13253 -0.00010 0.00011 -0.00414 -0.00403 -3.13656 D37 -3.09755 0.00009 0.00003 -0.00071 -0.00068 -3.09823 D38 1.09490 0.00010 -0.00033 0.00029 -0.00004 1.09486 D39 -1.00521 0.00007 -0.00016 -0.00049 -0.00065 -1.00586 D40 -1.04695 -0.00003 0.00058 -0.00398 -0.00340 -1.05035 D41 -3.13768 -0.00002 0.00022 -0.00299 -0.00277 -3.14045 D42 1.04540 -0.00004 0.00039 -0.00377 -0.00338 1.04202 D43 -1.97141 0.00051 -0.00495 0.11285 0.10791 -1.86350 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.168209 0.001800 NO RMS Displacement 0.020078 0.001200 NO Predicted change in Energy=-6.160323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.119083 2.355826 -0.227259 2 6 0 1.643405 1.445442 -0.507313 3 1 0 1.645644 1.367047 -1.594399 4 1 0 2.670066 1.505903 -0.151594 5 6 0 0.962128 0.249502 0.115211 6 1 0 0.953240 0.321442 1.201680 7 6 0 -0.445019 -0.027371 -0.422998 8 1 0 -0.352888 -0.309313 -1.476846 9 6 0 -1.171624 -1.123952 0.341426 10 1 0 -1.285247 -0.808526 1.380241 11 1 0 -0.527756 -2.003629 0.354430 12 6 0 -2.524168 -1.476265 -0.262246 13 1 0 -2.414191 -1.834152 -1.286652 14 1 0 -3.187220 -0.611571 -0.287706 15 1 0 -3.014770 -2.259240 0.313849 16 8 0 1.713844 -0.958124 -0.206774 17 8 0 2.777614 -1.087814 0.526405 18 8 0 -1.194680 1.174022 -0.518965 19 8 0 -1.335068 1.726910 0.789805 20 1 0 -2.259473 1.541790 0.978476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087263 0.000000 3 H 1.767489 1.089911 0.000000 4 H 1.770210 1.088221 1.774939 0.000000 5 C 2.139747 1.510611 2.153802 2.137002 0.000000 6 H 2.491603 2.158787 3.064436 2.486320 1.088884 7 C 2.857334 2.556913 2.772626 3.482578 1.531794 8 H 3.291069 2.829196 2.611156 3.766903 2.139203 9 C 4.204711 3.904681 4.229597 4.681644 2.547636 10 H 4.286955 4.149727 4.708686 4.831936 2.787548 11 H 4.696306 4.165649 4.459042 4.774824 2.711749 12 C 5.287667 5.095596 5.219807 5.990463 3.908326 13 H 5.582316 5.275149 5.179251 6.188214 4.207894 14 H 5.230043 5.254947 5.383210 6.229769 4.256863 15 H 6.219354 6.008125 6.205709 6.834493 4.706268 16 O 3.366961 2.423307 2.708612 2.643641 1.458462 17 O 3.895817 2.961823 3.435915 2.683024 2.292048 18 O 2.614431 2.851058 3.043231 3.896328 2.430790 19 O 2.729984 3.260835 3.833872 4.120216 2.813347 20 H 3.678463 4.177236 4.679760 5.057539 3.576863 6 7 8 9 10 6 H 0.000000 7 C 2.171722 0.000000 8 H 3.046035 1.094795 0.000000 9 C 2.710027 1.521443 2.154084 0.000000 10 H 2.513869 2.137255 3.046548 1.091577 0.000000 11 H 2.883945 2.125285 2.500971 1.090214 1.747671 12 C 4.179378 2.539290 2.747997 1.522472 2.163000 13 H 4.709350 2.808557 2.571046 2.167717 3.072254 14 H 4.498021 2.807002 3.088503 2.172779 2.537389 15 H 4.815939 3.482499 3.754253 2.164908 2.496600 16 O 2.049281 2.360878 2.511059 2.941759 3.396401 17 O 2.402154 3.522964 3.797253 3.953733 4.160995 18 O 2.881158 1.419347 1.956128 2.453872 2.746941 19 O 2.716861 2.310970 3.201342 2.890531 2.603754 20 H 3.443921 2.778244 3.618046 2.948801 2.575756 11 12 13 14 15 11 H 0.000000 12 C 2.155009 0.000000 13 H 2.506094 1.090681 0.000000 14 H 3.069676 1.089946 1.757888 0.000000 15 H 2.500444 1.088864 1.761533 1.762503 0.000000 16 O 2.536296 4.269929 4.355942 4.913967 4.931910 17 O 3.434205 5.374176 5.549688 6.038943 5.913470 18 O 3.362302 2.976150 3.335516 2.685525 3.974115 19 O 3.841644 3.575067 4.261143 3.171749 4.351703 20 H 3.994781 3.273853 4.068382 2.664751 3.931925 16 17 18 19 20 16 O 0.000000 17 O 1.298453 0.000000 18 O 3.619810 4.689118 0.000000 19 O 4.183114 4.990612 1.427680 0.000000 20 H 4.841656 5.700126 1.873864 0.961452 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123741 2.351151 0.180633 2 6 0 -1.645261 1.445676 0.481089 3 1 0 -1.641754 1.388472 1.569492 4 1 0 -2.673839 1.497784 0.129611 5 6 0 -0.965453 0.238773 -0.121566 6 1 0 -0.962298 0.289546 -1.209261 7 6 0 0.444870 -0.025627 0.414599 8 1 0 0.358615 -0.287111 1.474203 9 6 0 1.169124 -1.135892 -0.332098 10 1 0 1.276900 -0.840608 -1.377437 11 1 0 0.526497 -2.016540 -0.324615 12 6 0 2.525296 -1.474517 0.271270 13 1 0 2.421154 -1.812530 1.303010 14 1 0 3.187193 -0.608580 0.276433 15 1 0 3.014062 -2.267891 -0.292014 16 8 0 -1.713707 -0.963384 0.227786 17 8 0 -2.781068 -1.108796 -0.497180 18 8 0 1.193244 1.178438 0.483246 19 8 0 1.326035 1.705916 -0.836756 20 1 0 2.249722 1.518428 -1.026596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1734120 1.1356765 0.8403533 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 504.6676170794 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 = 504.6553299708 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001688 -0.000110 -0.002051 Ang= 0.30 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) = -497.862658184 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096488 0.000083306 0.000074595 2 6 -0.000102297 -0.000022771 -0.000060746 3 1 -0.000001667 0.000006393 -0.000155667 4 1 0.000131209 -0.000064742 0.000066600 5 6 0.000344870 0.000066790 0.000465856 6 1 -0.000030448 0.000123643 0.000139020 7 6 0.000376930 -0.000361811 -0.000648657 8 1 -0.000032210 -0.000152667 -0.000021852 9 6 -0.000003822 -0.000009154 -0.000194230 10 1 0.000068173 -0.000092462 0.000283427 11 1 0.000112008 -0.000113840 0.000053955 12 6 0.000194483 0.000098656 0.000056157 13 1 0.000001575 0.000021421 -0.000146374 14 1 -0.000218515 0.000145092 -0.000120002 15 1 0.000001188 -0.000105662 0.000141963 16 8 -0.001184410 -0.000329735 -0.001035726 17 8 0.000825678 0.000186334 0.000745729 18 8 -0.000035022 0.000204791 0.000302324 19 8 0.000529891 0.000186406 -0.000276579 20 1 -0.000881125 0.000130014 0.000330206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184410 RMS 0.000336991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078782 RMS 0.000232362 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= -4.27D-05 DEPred=-6.16D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3667D-01 Trust test= 6.93D-01 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00329 0.00344 0.00496 0.00633 Eigenvalues --- 0.00677 0.01241 0.03454 0.03776 0.03932 Eigenvalues --- 0.04604 0.04762 0.05051 0.05440 0.05501 Eigenvalues --- 0.05723 0.05843 0.07660 0.07813 0.08409 Eigenvalues --- 0.12223 0.14634 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16054 0.16098 0.16889 0.17601 Eigenvalues --- 0.19186 0.20444 0.21977 0.24734 0.26391 Eigenvalues --- 0.28558 0.29236 0.29884 0.31354 0.33725 Eigenvalues --- 0.33997 0.34035 0.34069 0.34137 0.34152 Eigenvalues --- 0.34217 0.34330 0.34446 0.34639 0.35351 Eigenvalues --- 0.36062 0.45258 0.52545 0.59974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.41448797D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75929 0.24071 Iteration 1 RMS(Cart)= 0.00790600 RMS(Int)= 0.00015135 Iteration 2 RMS(Cart)= 0.00014686 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05463 0.00014 -0.00031 0.00077 0.00046 2.05509 R2 2.05963 0.00015 -0.00037 0.00088 0.00051 2.06014 R3 2.05644 0.00014 -0.00032 0.00078 0.00046 2.05690 R4 2.85464 0.00000 -0.00087 0.00119 0.00033 2.85497 R5 2.05769 0.00015 -0.00054 0.00114 0.00060 2.05829 R6 2.89467 -0.00001 -0.00067 0.00074 0.00007 2.89474 R7 2.75609 0.00000 0.00016 -0.00018 -0.00002 2.75608 R8 2.06886 0.00006 -0.00027 0.00053 0.00026 2.06912 R9 2.87511 0.00000 -0.00097 0.00124 0.00027 2.87538 R10 2.68218 0.00062 0.00053 0.00010 0.00063 2.68280 R11 2.06278 0.00024 -0.00058 0.00138 0.00081 2.06359 R12 2.06021 0.00016 -0.00031 0.00082 0.00051 2.06071 R13 2.87706 0.00001 -0.00065 0.00088 0.00023 2.87729 R14 2.06109 0.00013 -0.00036 0.00083 0.00047 2.06156 R15 2.05970 0.00025 -0.00035 0.00104 0.00069 2.06039 R16 2.05765 0.00015 -0.00033 0.00081 0.00049 2.05814 R17 2.45372 0.00108 0.00006 0.00133 0.00139 2.45511 R18 2.69793 0.00021 0.00154 -0.00168 -0.00015 2.69778 R19 1.81688 0.00089 -0.00069 0.00226 0.00157 1.81845 A1 1.89455 0.00002 0.00022 -0.00012 0.00011 1.89465 A2 1.90101 0.00007 0.00021 -0.00001 0.00020 1.90120 A3 1.91693 -0.00007 -0.00018 -0.00015 -0.00032 1.91661 A4 1.90508 0.00003 0.00013 -0.00004 0.00009 1.90517 A5 1.93373 0.00005 -0.00019 0.00058 0.00039 1.93412 A6 1.91215 -0.00010 -0.00018 -0.00028 -0.00046 1.91169 A7 1.94181 -0.00006 0.00036 -0.00046 -0.00010 1.94171 A8 1.99610 -0.00002 0.00017 -0.00069 -0.00052 1.99558 A9 1.90933 0.00013 -0.00048 0.00097 0.00049 1.90982 A10 1.93373 0.00008 0.00011 0.00039 0.00050 1.93424 A11 1.85375 0.00006 -0.00044 0.00164 0.00120 1.85495 A12 1.81960 -0.00020 0.00019 -0.00171 -0.00152 1.81808 A13 1.88332 0.00012 -0.00063 0.00183 0.00121 1.88453 A14 1.97410 -0.00017 0.00017 -0.00108 -0.00091 1.97319 A15 1.93473 -0.00001 0.00063 -0.00131 -0.00068 1.93405 A16 1.91582 -0.00007 -0.00058 0.00051 -0.00007 1.91575 A17 1.76945 0.00000 -0.00001 0.00054 0.00053 1.76998 A18 1.97338 0.00015 0.00031 -0.00016 0.00016 1.97354 A19 1.89609 0.00012 -0.00042 0.00144 0.00102 1.89711 A20 1.88126 0.00002 0.00023 -0.00059 -0.00036 1.88091 A21 1.97343 -0.00017 -0.00034 -0.00004 -0.00038 1.97304 A22 1.85801 -0.00009 0.00048 -0.00137 -0.00088 1.85713 A23 1.93022 0.00005 -0.00003 0.00045 0.00042 1.93064 A24 1.92056 0.00008 0.00014 0.00001 0.00015 1.92071 A25 1.93774 -0.00001 -0.00009 0.00001 -0.00008 1.93766 A26 1.94563 0.00020 -0.00040 0.00149 0.00110 1.94672 A27 1.93573 -0.00015 -0.00010 -0.00063 -0.00073 1.93500 A28 1.87520 -0.00011 0.00038 -0.00102 -0.00064 1.87455 A29 1.88222 0.00007 0.00010 0.00011 0.00021 1.88243 A30 1.88466 0.00000 0.00015 -0.00001 0.00014 1.88479 A31 1.96092 -0.00081 -0.00050 -0.00220 -0.00270 1.95822 A32 1.89415 0.00102 0.00075 0.00060 0.00135 1.89550 A33 1.77202 0.00049 -0.00059 0.00193 0.00134 1.77336 D1 -1.04598 0.00005 -0.00091 0.00316 0.00225 -1.04373 D2 1.16135 0.00009 -0.00031 0.00275 0.00243 1.16378 D3 -3.08867 -0.00008 -0.00030 0.00083 0.00053 -3.08814 D4 -3.13888 0.00003 -0.00095 0.00303 0.00208 -3.13680 D5 -0.93155 0.00008 -0.00035 0.00261 0.00226 -0.92929 D6 1.10161 -0.00009 -0.00034 0.00069 0.00036 1.10197 D7 1.04140 0.00003 -0.00088 0.00289 0.00201 1.04341 D8 -3.03446 0.00007 -0.00028 0.00247 0.00219 -3.03226 D9 -1.00129 -0.00009 -0.00026 0.00055 0.00029 -1.00100 D10 1.14552 0.00006 0.00017 -0.00433 -0.00415 1.14136 D11 -3.01497 -0.00005 -0.00089 -0.00309 -0.00398 -3.01895 D12 -0.77752 0.00000 0.00021 -0.00529 -0.00508 -0.78260 D13 -2.92615 0.00003 0.00089 -0.00518 -0.00428 -2.93044 D14 -0.80346 -0.00008 -0.00017 -0.00394 -0.00411 -0.80757 D15 1.43399 -0.00002 0.00093 -0.00614 -0.00521 1.42878 D16 -0.93880 0.00003 0.00054 -0.00400 -0.00347 -0.94226 D17 1.18390 -0.00008 -0.00052 -0.00277 -0.00329 1.18061 D18 -2.86183 -0.00002 0.00057 -0.00497 -0.00439 -2.86623 D19 1.35827 0.00001 0.00221 -0.00445 -0.00223 1.35603 D20 -0.73921 -0.00002 0.00229 -0.00537 -0.00308 -0.74229 D21 -2.78276 -0.00005 0.00227 -0.00574 -0.00347 -2.78624 D22 1.07266 -0.00006 0.00208 -0.00858 -0.00650 1.06616 D23 -0.93399 -0.00002 0.00161 -0.00741 -0.00580 -0.93979 D24 -3.06081 -0.00002 0.00150 -0.00699 -0.00549 -3.06630 D25 -3.10621 -0.00006 0.00098 -0.00660 -0.00562 -3.11183 D26 1.17032 -0.00003 0.00052 -0.00543 -0.00491 1.16541 D27 -0.95650 -0.00003 0.00040 -0.00500 -0.00460 -0.96110 D28 -1.14456 -0.00002 0.00080 -0.00572 -0.00492 -1.14948 D29 3.13197 0.00001 0.00033 -0.00455 -0.00421 3.12775 D30 1.00515 0.00001 0.00022 -0.00412 -0.00390 1.00124 D31 -1.08354 0.00008 0.00087 -0.00112 -0.00025 -1.08378 D32 -3.07930 -0.00005 0.00135 -0.00297 -0.00163 -3.08092 D33 1.15430 -0.00004 0.00189 -0.00381 -0.00193 1.15237 D34 1.05425 -0.00003 0.00098 -0.00170 -0.00073 1.05352 D35 -1.03585 -0.00002 0.00082 -0.00141 -0.00059 -1.03644 D36 -3.13656 -0.00005 0.00097 -0.00197 -0.00100 -3.13757 D37 -3.09823 0.00004 0.00016 0.00047 0.00063 -3.09760 D38 1.09486 0.00005 0.00001 0.00076 0.00076 1.09563 D39 -1.00586 0.00002 0.00016 0.00020 0.00035 -1.00550 D40 -1.05035 0.00000 0.00082 -0.00093 -0.00012 -1.05047 D41 -3.14045 0.00001 0.00067 -0.00064 0.00002 -3.14043 D42 1.04202 -0.00002 0.00081 -0.00120 -0.00039 1.04163 D43 -1.86350 -0.00037 -0.02597 -0.01585 -0.04182 -1.90532 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.053854 0.001800 NO RMS Displacement 0.007897 0.001200 NO Predicted change in Energy=-1.426222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.119980 2.355174 -0.227236 2 6 0 1.643843 1.444312 -0.507531 3 1 0 1.645315 1.365554 -1.594863 4 1 0 2.670977 1.504131 -0.152326 5 6 0 0.962418 0.248990 0.116435 6 1 0 0.952697 0.322775 1.203092 7 6 0 -0.444083 -0.028766 -0.423119 8 1 0 -0.352317 -0.308279 -1.477789 9 6 0 -1.168452 -1.128325 0.339434 10 1 0 -1.277263 -0.818731 1.380963 11 1 0 -0.524892 -2.008636 0.345423 12 6 0 -2.523727 -1.476599 -0.260762 13 1 0 -2.417942 -1.829222 -1.287697 14 1 0 -3.187328 -0.611695 -0.279664 15 1 0 -3.011935 -2.262683 0.313615 16 8 0 1.713038 -0.959553 -0.204622 17 8 0 2.778337 -1.084965 0.528385 18 8 0 -1.195349 1.172323 -0.515171 19 8 0 -1.337983 1.721831 0.794693 20 1 0 -2.272413 1.570289 0.967511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087505 0.000000 3 H 1.767973 1.090181 0.000000 4 H 1.770728 1.088464 1.775415 0.000000 5 C 2.139847 1.510784 2.154438 2.137004 0.000000 6 H 2.490876 2.159110 3.065233 2.487015 1.089202 7 C 2.857942 2.556662 2.771767 3.482342 1.531833 8 H 3.290216 2.828008 2.608823 3.765898 2.140240 9 C 4.206281 3.904460 4.228264 4.681118 2.547024 10 H 4.290309 4.149775 4.708301 4.830659 2.784821 11 H 4.698551 4.165788 4.456418 4.775026 2.713190 12 C 5.287741 5.095219 5.219058 5.990114 3.908087 13 H 5.581276 5.274731 5.177934 6.188491 4.209203 14 H 5.230483 5.255406 5.384579 6.229982 4.256531 15 H 6.220116 6.007692 6.204544 6.833848 4.705620 16 O 3.367438 2.423862 2.709885 2.643883 1.458453 17 O 3.893028 2.959297 3.434671 2.679237 2.290568 18 O 2.615873 2.852201 3.045069 3.897465 2.430520 19 O 2.736246 3.265592 3.838877 4.125045 2.814451 20 H 3.681276 4.186727 4.685751 5.069074 3.596427 6 7 8 9 10 6 H 0.000000 7 C 2.172358 0.000000 8 H 3.047689 1.094932 0.000000 9 C 2.711249 1.521587 2.154263 0.000000 10 H 2.511453 2.138445 3.047712 1.092003 0.000000 11 H 2.890388 2.125340 2.499019 1.090483 1.747649 12 C 4.179251 2.539192 2.749754 1.522596 2.163729 13 H 4.711298 2.808070 2.572200 2.167957 3.073107 14 H 4.495732 2.808162 3.092709 2.173947 2.539467 15 H 4.816022 3.482388 3.755315 2.164686 2.496661 16 O 2.050400 2.359508 2.512131 2.937255 3.387597 17 O 2.402066 3.522060 3.798548 3.951547 4.152789 18 O 2.878934 1.419679 1.956915 2.454394 2.750696 19 O 2.715025 2.312296 3.202664 2.891261 2.608037 20 H 3.465996 2.798860 3.632530 2.982570 2.620817 11 12 13 14 15 11 H 0.000000 12 C 2.155427 0.000000 13 H 2.506573 1.090931 0.000000 14 H 3.070951 1.090313 1.757970 0.000000 15 H 2.500187 1.089121 1.762077 1.763095 0.000000 16 O 2.532086 4.268568 4.358254 4.913270 4.928701 17 O 3.434817 5.374757 5.554583 6.038715 5.912732 18 O 3.362831 2.974239 3.331787 2.684429 3.973177 19 O 3.844391 3.570704 4.255895 3.165385 4.348552 20 H 4.031070 3.294744 4.082134 2.674615 3.958048 16 17 18 19 20 16 O 0.000000 17 O 1.299187 0.000000 18 O 3.619399 4.687700 0.000000 19 O 4.182963 4.989299 1.427602 0.000000 20 H 4.863930 5.723048 1.875310 0.962284 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.124348 2.351580 0.183370 2 6 0 -1.645547 1.445490 0.483404 3 1 0 -1.641379 1.387182 1.572017 4 1 0 -2.674556 1.497334 0.132395 5 6 0 -0.965692 0.239508 -0.121469 6 1 0 -0.961602 0.292868 -1.209356 7 6 0 0.443910 -0.026292 0.416009 8 1 0 0.357890 -0.286048 1.476200 9 6 0 1.165874 -1.139079 -0.329444 10 1 0 1.268964 -0.848980 -1.377149 11 1 0 0.523481 -2.020155 -0.315601 12 6 0 2.524655 -1.474310 0.270251 13 1 0 2.424574 -1.807702 1.304158 14 1 0 3.187174 -0.608371 0.269506 15 1 0 3.010995 -2.270437 -0.291744 16 8 0 -1.713036 -0.963727 0.226072 17 8 0 -2.781881 -1.104231 -0.498992 18 8 0 1.194012 1.177256 0.481635 19 8 0 1.329235 1.702227 -0.839035 20 1 0 2.262978 1.548636 -1.013750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1746766 1.1353198 0.8404789 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 504.6130145031 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 = 504.6007466953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000038 0.000329 Ang= -0.04 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) = -497.862671306 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020125 -0.000038866 0.000029192 2 6 0.000003593 -0.000007992 -0.000026031 3 1 -0.000005979 -0.000002318 0.000032025 4 1 -0.000011849 -0.000018142 -0.000002985 5 6 0.000070505 0.000012437 -0.000048211 6 1 -0.000041318 -0.000003032 -0.000098052 7 6 -0.000038626 -0.000138854 0.000144511 8 1 -0.000023810 0.000014330 0.000096575 9 6 -0.000034404 -0.000015786 0.000012099 10 1 -0.000001161 0.000008734 -0.000102391 11 1 -0.000030401 -0.000019629 -0.000036303 12 6 0.000086894 0.000032530 0.000035476 13 1 -0.000004845 0.000018345 -0.000001665 14 1 0.000013169 -0.000023765 -0.000004181 15 1 0.000021240 0.000011302 0.000007353 16 8 -0.000413272 0.000066958 -0.000214109 17 8 0.000509532 -0.000072828 0.000293152 18 8 -0.000170607 0.000139225 -0.000253239 19 8 0.000026786 0.000100633 0.000251549 20 1 0.000064677 -0.000063281 -0.000114767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509532 RMS 0.000121249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590104 RMS 0.000079523 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= -1.31D-05 DEPred=-1.43D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 8.4853D-01 1.4230D-01 Trust test= 9.20D-01 RLast= 4.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00325 0.00336 0.00493 0.00638 Eigenvalues --- 0.00680 0.01246 0.03457 0.03771 0.04017 Eigenvalues --- 0.04628 0.04814 0.05149 0.05436 0.05505 Eigenvalues --- 0.05723 0.05844 0.07641 0.07809 0.08407 Eigenvalues --- 0.12275 0.15745 0.15989 0.16000 0.16000 Eigenvalues --- 0.16013 0.16061 0.16469 0.16879 0.17470 Eigenvalues --- 0.19265 0.20501 0.21979 0.25839 0.27374 Eigenvalues --- 0.28982 0.29400 0.29930 0.31456 0.33657 Eigenvalues --- 0.33996 0.34020 0.34079 0.34146 0.34167 Eigenvalues --- 0.34237 0.34309 0.34426 0.34947 0.35623 Eigenvalues --- 0.36842 0.45061 0.51912 0.58336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.01596933D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91742 0.06994 0.01264 Iteration 1 RMS(Cart)= 0.00171430 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 -0.00001 -0.00005 0.00008 0.00002 2.05511 R2 2.06014 -0.00003 -0.00006 0.00004 -0.00002 2.06012 R3 2.05690 -0.00001 -0.00005 0.00008 0.00003 2.05693 R4 2.85497 -0.00008 -0.00007 -0.00013 -0.00020 2.85477 R5 2.05829 -0.00010 -0.00008 -0.00011 -0.00019 2.05810 R6 2.89474 0.00006 -0.00004 0.00026 0.00022 2.89497 R7 2.75608 0.00004 0.00001 0.00014 0.00015 2.75623 R8 2.06912 -0.00010 -0.00004 -0.00019 -0.00023 2.06889 R9 2.87538 -0.00008 -0.00007 -0.00012 -0.00020 2.87518 R10 2.68280 0.00020 -0.00002 0.00061 0.00058 2.68339 R11 2.06359 -0.00010 -0.00010 -0.00007 -0.00016 2.06342 R12 2.06071 0.00000 -0.00006 0.00012 0.00006 2.06078 R13 2.87729 -0.00013 -0.00005 -0.00030 -0.00035 2.87694 R14 2.06156 0.00000 -0.00006 0.00011 0.00005 2.06161 R15 2.06039 -0.00003 -0.00008 0.00009 0.00002 2.06041 R16 2.05814 -0.00001 -0.00006 0.00009 0.00003 2.05817 R17 2.45511 0.00059 -0.00011 0.00121 0.00110 2.45621 R18 2.69778 0.00013 0.00009 0.00037 0.00046 2.69824 R19 1.81845 -0.00007 -0.00017 0.00024 0.00007 1.81852 A1 1.89465 0.00003 0.00000 0.00017 0.00018 1.89483 A2 1.90120 0.00003 -0.00001 0.00017 0.00016 1.90137 A3 1.91661 -0.00007 0.00002 -0.00048 -0.00047 1.91614 A4 1.90517 0.00001 0.00000 0.00012 0.00012 1.90529 A5 1.93412 0.00001 -0.00004 0.00015 0.00011 1.93423 A6 1.91169 -0.00001 0.00003 -0.00013 -0.00010 1.91159 A7 1.94171 0.00003 0.00003 -0.00022 -0.00019 1.94152 A8 1.99558 -0.00005 0.00005 -0.00025 -0.00019 1.99539 A9 1.90982 -0.00002 -0.00007 0.00023 0.00017 1.90998 A10 1.93424 -0.00002 -0.00004 -0.00031 -0.00035 1.93389 A11 1.85495 -0.00002 -0.00012 0.00014 0.00002 1.85497 A12 1.81808 0.00010 0.00014 0.00049 0.00063 1.81871 A13 1.88453 0.00000 -0.00013 0.00012 -0.00001 1.88452 A14 1.97319 0.00003 0.00008 0.00014 0.00022 1.97341 A15 1.93405 -0.00003 0.00009 -0.00003 0.00006 1.93411 A16 1.91575 -0.00004 -0.00002 -0.00048 -0.00050 1.91525 A17 1.76998 -0.00001 -0.00004 -0.00023 -0.00028 1.76970 A18 1.97354 0.00003 0.00000 0.00041 0.00042 1.97396 A19 1.89711 -0.00001 -0.00011 0.00008 -0.00002 1.89709 A20 1.88091 0.00002 0.00004 0.00006 0.00011 1.88101 A21 1.97304 -0.00001 0.00001 -0.00016 -0.00014 1.97290 A22 1.85713 0.00002 0.00010 0.00018 0.00027 1.85740 A23 1.93064 0.00001 -0.00004 0.00005 0.00001 1.93065 A24 1.92071 -0.00002 0.00000 -0.00019 -0.00020 1.92052 A25 1.93766 0.00001 0.00000 0.00005 0.00005 1.93771 A26 1.94672 0.00001 -0.00011 0.00028 0.00016 1.94689 A27 1.93500 -0.00003 0.00006 -0.00031 -0.00025 1.93475 A28 1.87455 -0.00001 0.00007 -0.00021 -0.00013 1.87442 A29 1.88243 0.00002 -0.00001 0.00015 0.00014 1.88256 A30 1.88479 0.00001 0.00000 0.00005 0.00004 1.88484 A31 1.95822 0.00009 0.00020 -0.00016 0.00004 1.95826 A32 1.89550 -0.00013 -0.00007 -0.00018 -0.00025 1.89525 A33 1.77336 -0.00022 -0.00014 -0.00099 -0.00113 1.77223 D1 -1.04373 0.00001 -0.00023 0.00152 0.00128 -1.04245 D2 1.16378 -0.00004 -0.00022 0.00071 0.00049 1.16427 D3 -3.08814 0.00004 -0.00006 0.00133 0.00127 -3.08687 D4 -3.13680 0.00002 -0.00022 0.00152 0.00129 -3.13551 D5 -0.92929 -0.00003 -0.00021 0.00070 0.00050 -0.92880 D6 1.10197 0.00004 -0.00005 0.00133 0.00128 1.10325 D7 1.04341 0.00001 -0.00021 0.00135 0.00114 1.04455 D8 -3.03226 -0.00004 -0.00020 0.00054 0.00035 -3.03192 D9 -1.00100 0.00003 -0.00004 0.00117 0.00113 -0.99987 D10 1.14136 0.00001 0.00035 -0.00110 -0.00075 1.14061 D11 -3.01895 -0.00001 0.00028 -0.00153 -0.00125 -3.02020 D12 -0.78260 0.00003 0.00043 -0.00088 -0.00045 -0.78305 D13 -2.93044 -0.00001 0.00040 -0.00186 -0.00146 -2.93190 D14 -0.80757 -0.00004 0.00033 -0.00229 -0.00196 -0.80953 D15 1.42878 0.00001 0.00048 -0.00164 -0.00116 1.42762 D16 -0.94226 0.00000 0.00031 -0.00158 -0.00127 -0.94353 D17 1.18061 -0.00002 0.00024 -0.00201 -0.00176 1.17885 D18 -2.86623 0.00002 0.00039 -0.00136 -0.00096 -2.86719 D19 1.35603 -0.00002 0.00030 -0.00403 -0.00373 1.35230 D20 -0.74229 -0.00002 0.00037 -0.00398 -0.00361 -0.74590 D21 -2.78624 -0.00003 0.00041 -0.00392 -0.00351 -2.78975 D22 1.06616 0.00001 0.00065 -0.00209 -0.00145 1.06471 D23 -0.93979 -0.00002 0.00056 -0.00238 -0.00181 -0.94161 D24 -3.06630 0.00001 0.00053 -0.00208 -0.00154 -3.06785 D25 -3.11183 0.00001 0.00052 -0.00218 -0.00167 -3.11350 D26 1.16541 -0.00002 0.00043 -0.00247 -0.00203 1.16337 D27 -0.96110 0.00000 0.00040 -0.00217 -0.00176 -0.96287 D28 -1.14948 -0.00001 0.00045 -0.00252 -0.00208 -1.15156 D29 3.12775 -0.00003 0.00037 -0.00281 -0.00244 3.12531 D30 1.00124 -0.00001 0.00033 -0.00251 -0.00217 0.99907 D31 -1.08378 -0.00001 0.00007 -0.00015 -0.00008 -1.08386 D32 -3.08092 0.00000 0.00020 -0.00016 0.00005 -3.08087 D33 1.15237 0.00003 0.00026 0.00035 0.00061 1.15299 D34 1.05352 0.00000 0.00011 -0.00092 -0.00081 1.05271 D35 -1.03644 0.00000 0.00009 -0.00087 -0.00078 -1.03722 D36 -3.13757 0.00001 0.00013 -0.00091 -0.00077 -3.13834 D37 -3.09760 -0.00001 -0.00004 -0.00089 -0.00093 -3.09853 D38 1.09563 -0.00001 -0.00006 -0.00084 -0.00090 1.09472 D39 -1.00550 -0.00001 -0.00002 -0.00087 -0.00089 -1.00640 D40 -1.05047 0.00000 0.00005 -0.00076 -0.00071 -1.05118 D41 -3.14043 0.00000 0.00003 -0.00071 -0.00068 -3.14110 D42 1.04163 0.00000 0.00007 -0.00074 -0.00067 1.04096 D43 -1.90532 0.00005 0.00209 0.00155 0.00364 -1.90168 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.006170 0.001800 NO RMS Displacement 0.001714 0.001200 NO Predicted change in Energy=-1.148682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.119957 2.354593 -0.227978 2 6 0 1.643919 1.443689 -0.507999 3 1 0 1.645236 1.364281 -1.595273 4 1 0 2.671081 1.503540 -0.152836 5 6 0 0.962399 0.249028 0.116876 6 1 0 0.951838 0.324373 1.203316 7 6 0 -0.444072 -0.029003 -0.422948 8 1 0 -0.352067 -0.308634 -1.477440 9 6 0 -1.168410 -1.128895 0.338944 10 1 0 -1.276199 -0.820363 1.380804 11 1 0 -0.525566 -2.009780 0.343213 12 6 0 -2.524222 -1.475468 -0.260555 13 1 0 -2.419593 -1.826191 -1.288288 14 1 0 -3.187633 -0.610364 -0.277282 15 1 0 -3.011993 -2.262454 0.312988 16 8 0 1.713553 -0.959882 -0.201909 17 8 0 2.781104 -1.081921 0.529419 18 8 0 -1.195565 1.172252 -0.515752 19 8 0 -1.338501 1.722101 0.794204 20 1 0 -2.272344 1.567024 0.967267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087517 0.000000 3 H 1.768086 1.090171 0.000000 4 H 1.770853 1.088478 1.775492 0.000000 5 C 2.139428 1.510679 2.154417 2.136852 0.000000 6 H 2.489711 2.158806 3.065014 2.487043 1.089100 7 C 2.857574 2.556513 2.771425 3.482216 1.531951 8 H 3.289496 2.827439 2.608017 3.765365 2.140246 9 C 4.206271 3.904446 4.227734 4.681160 2.547221 10 H 4.290698 4.149770 4.707917 4.830486 2.784319 11 H 4.699123 4.166254 4.455827 4.775776 2.714310 12 C 5.286820 5.094713 5.218240 5.989763 3.908052 13 H 5.579572 5.273812 5.176504 6.187998 4.209382 14 H 5.229602 5.255117 5.384510 6.229656 4.256370 15 H 6.219548 6.007248 6.203584 6.833522 4.705507 16 O 3.367310 2.423983 2.710695 2.643429 1.458533 17 O 3.891361 2.957724 3.433427 2.676227 2.291136 18 O 2.615796 2.852439 3.045060 3.897744 2.430920 19 O 2.736589 3.266202 3.839313 4.125700 2.814758 20 H 3.681927 4.186734 4.685633 5.069134 3.594975 6 7 8 9 10 6 H 0.000000 7 C 2.172135 0.000000 8 H 3.047510 1.094811 0.000000 9 C 2.711932 1.521482 2.153717 0.000000 10 H 2.511189 2.138272 3.047203 1.091917 0.000000 11 H 2.893227 2.125352 2.497755 1.090516 1.747786 12 C 4.179155 2.538830 2.749649 1.522411 2.163512 13 H 4.711641 2.807380 2.571658 2.167848 3.072961 14 H 4.494566 2.808260 3.093842 2.173907 2.539080 15 H 4.816254 3.481971 3.754764 2.164353 2.496565 16 O 2.050409 2.360242 2.513542 2.937142 3.385715 17 O 2.403750 3.523833 3.800292 3.954384 4.153911 18 O 2.878442 1.419988 1.956874 2.454897 2.752079 19 O 2.714161 2.312537 3.202702 2.892123 2.610001 20 H 3.463416 2.796888 3.630723 2.980175 2.619721 11 12 13 14 15 11 H 0.000000 12 C 2.155145 0.000000 13 H 2.506560 1.090958 0.000000 14 H 3.070828 1.090321 1.757912 0.000000 15 H 2.499415 1.089137 1.762200 1.763142 0.000000 16 O 2.532409 4.269427 4.360460 4.914211 4.928752 17 O 3.439427 5.378236 5.559249 6.041437 5.916120 18 O 3.363338 2.973361 3.329522 2.683826 3.972835 19 O 3.845932 3.569720 4.253929 3.163505 4.348427 20 H 4.029169 3.290554 4.077146 2.669770 3.954751 16 17 18 19 20 16 O 0.000000 17 O 1.299769 0.000000 18 O 3.620423 4.689091 0.000000 19 O 4.183337 4.990371 1.427848 0.000000 20 H 4.862058 5.722409 1.874739 0.962322 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.124176 2.350761 0.183870 2 6 0 -1.645308 1.444710 0.484179 3 1 0 -1.640579 1.386177 1.572767 4 1 0 -2.674478 1.496387 0.133573 5 6 0 -0.965516 0.239176 -0.121396 6 1 0 -0.960991 0.293675 -1.209122 7 6 0 0.444274 -0.026599 0.415939 8 1 0 0.358423 -0.286066 1.476090 9 6 0 1.166002 -1.139955 -0.328678 10 1 0 1.267664 -0.851329 -1.376839 11 1 0 0.524394 -2.021603 -0.312526 12 6 0 2.525556 -1.473181 0.269913 13 1 0 2.427036 -1.804257 1.304742 14 1 0 3.187821 -0.607044 0.266405 15 1 0 3.011305 -2.270384 -0.291098 16 8 0 -1.713204 -0.964381 0.224631 17 8 0 -2.784556 -1.101832 -0.498355 18 8 0 1.194557 1.177201 0.481564 19 8 0 1.329562 1.702002 -0.839461 20 1 0 2.262665 1.544860 -1.014637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1761215 1.1344900 0.8402116 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 504.5739459437 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 = 504.5616752372 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000078 0.000068 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862672521 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010324 -0.000020310 0.000001269 2 6 0.000010527 0.000022868 -0.000010463 3 1 -0.000004530 0.000003312 0.000027997 4 1 -0.000028317 0.000000691 -0.000011592 5 6 0.000072085 0.000002994 -0.000033798 6 1 -0.000029853 -0.000005476 -0.000018777 7 6 0.000041277 -0.000083605 0.000003180 8 1 0.000000959 0.000004517 0.000006823 9 6 -0.000011913 0.000041508 0.000027177 10 1 -0.000007187 -0.000009163 -0.000027038 11 1 -0.000014087 0.000028045 -0.000016191 12 6 -0.000005197 -0.000009462 0.000012790 13 1 -0.000008406 0.000013045 0.000018514 14 1 0.000012307 -0.000030595 -0.000000894 15 1 0.000003878 0.000017075 -0.000017646 16 8 -0.000078894 0.000010182 0.000018961 17 8 0.000007384 0.000022950 0.000002389 18 8 0.000049018 -0.000017495 -0.000047546 19 8 -0.000118472 -0.000012902 0.000065620 20 1 0.000099097 0.000021821 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118472 RMS 0.000033602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099471 RMS 0.000021819 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.21D-06 DEPred=-1.15D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3111D-02 Trust test= 1.06D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00304 0.00338 0.00478 0.00589 Eigenvalues --- 0.00680 0.01252 0.03438 0.03721 0.04170 Eigenvalues --- 0.04621 0.04801 0.05135 0.05436 0.05505 Eigenvalues --- 0.05720 0.05843 0.07656 0.07836 0.08403 Eigenvalues --- 0.12304 0.15651 0.15982 0.16000 0.16001 Eigenvalues --- 0.16005 0.16093 0.16699 0.17216 0.17422 Eigenvalues --- 0.19338 0.20608 0.22118 0.25157 0.27194 Eigenvalues --- 0.29081 0.29597 0.30044 0.31406 0.33782 Eigenvalues --- 0.33996 0.34071 0.34099 0.34148 0.34163 Eigenvalues --- 0.34249 0.34353 0.34435 0.35017 0.35655 Eigenvalues --- 0.36804 0.45813 0.53634 0.59474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.33508039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08037 -0.06720 -0.00588 -0.00728 Iteration 1 RMS(Cart)= 0.00103259 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 -0.00002 0.00002 -0.00006 -0.00005 2.05506 R2 2.06012 -0.00003 0.00002 -0.00009 -0.00007 2.06005 R3 2.05693 -0.00003 0.00002 -0.00009 -0.00007 2.05685 R4 2.85477 0.00000 0.00001 -0.00002 0.00000 2.85477 R5 2.05810 -0.00002 0.00001 -0.00007 -0.00006 2.05804 R6 2.89497 -0.00004 0.00004 -0.00012 -0.00008 2.89489 R7 2.75623 -0.00007 0.00001 -0.00022 -0.00021 2.75602 R8 2.06889 -0.00001 -0.00001 -0.00004 -0.00005 2.06884 R9 2.87518 -0.00002 0.00002 -0.00009 -0.00007 2.87511 R10 2.68339 -0.00002 0.00004 0.00001 0.00005 2.68344 R11 2.06342 -0.00003 0.00001 -0.00010 -0.00008 2.06334 R12 2.06078 -0.00003 0.00002 -0.00009 -0.00007 2.06071 R13 2.87694 -0.00001 -0.00001 -0.00004 -0.00005 2.87689 R14 2.06161 -0.00002 0.00002 -0.00006 -0.00004 2.06157 R15 2.06041 -0.00003 0.00002 -0.00009 -0.00007 2.06034 R16 2.05817 -0.00002 0.00002 -0.00007 -0.00005 2.05812 R17 2.45621 0.00001 0.00010 0.00010 0.00020 2.45641 R18 2.69824 0.00007 -0.00001 0.00020 0.00018 2.69843 R19 1.81852 -0.00010 0.00005 -0.00018 -0.00014 1.81839 A1 1.89483 0.00000 0.00001 0.00002 0.00003 1.89486 A2 1.90137 0.00000 0.00001 -0.00001 0.00000 1.90136 A3 1.91614 -0.00001 -0.00004 -0.00012 -0.00016 1.91599 A4 1.90529 0.00000 0.00001 0.00004 0.00005 1.90534 A5 1.93423 0.00000 0.00002 0.00003 0.00005 1.93427 A6 1.91159 0.00001 -0.00001 0.00004 0.00003 1.91162 A7 1.94152 0.00000 -0.00003 0.00002 -0.00001 1.94152 A8 1.99539 0.00000 -0.00003 -0.00004 -0.00007 1.99532 A9 1.90998 0.00003 0.00003 0.00033 0.00037 1.91035 A10 1.93389 -0.00001 -0.00002 -0.00029 -0.00032 1.93357 A11 1.85497 0.00000 0.00003 0.00002 0.00005 1.85502 A12 1.81871 -0.00002 0.00002 -0.00002 0.00001 1.81872 A13 1.88452 -0.00001 0.00003 0.00008 0.00011 1.88463 A14 1.97341 0.00005 0.00000 0.00020 0.00020 1.97361 A15 1.93411 -0.00004 -0.00002 -0.00035 -0.00037 1.93374 A16 1.91525 -0.00001 -0.00002 0.00008 0.00006 1.91531 A17 1.76970 0.00002 -0.00002 0.00013 0.00011 1.76982 A18 1.97396 -0.00001 0.00003 -0.00013 -0.00011 1.97385 A19 1.89709 0.00000 0.00002 0.00015 0.00018 1.89726 A20 1.88101 -0.00002 0.00000 -0.00023 -0.00023 1.88078 A21 1.97290 0.00003 -0.00001 0.00012 0.00012 1.97302 A22 1.85740 0.00001 0.00000 0.00008 0.00008 1.85748 A23 1.93065 -0.00002 0.00001 -0.00002 -0.00001 1.93064 A24 1.92052 -0.00001 -0.00002 -0.00012 -0.00014 1.92038 A25 1.93771 0.00000 0.00001 0.00003 0.00003 1.93774 A26 1.94689 0.00001 0.00004 0.00008 0.00012 1.94701 A27 1.93475 0.00001 -0.00003 0.00005 0.00003 1.93477 A28 1.87442 -0.00001 -0.00003 -0.00011 -0.00014 1.87428 A29 1.88256 -0.00001 0.00001 -0.00001 0.00000 1.88257 A30 1.88484 -0.00001 0.00000 -0.00006 -0.00006 1.88478 A31 1.95826 -0.00005 -0.00002 -0.00018 -0.00020 1.95806 A32 1.89525 -0.00003 -0.00003 -0.00003 -0.00005 1.89520 A33 1.77223 0.00003 -0.00006 0.00026 0.00021 1.77244 D1 -1.04245 0.00001 0.00016 0.00083 0.00099 -1.04146 D2 1.16427 0.00000 0.00008 0.00041 0.00049 1.16476 D3 -3.08687 0.00000 0.00012 0.00059 0.00071 -3.08616 D4 -3.13551 0.00001 0.00016 0.00086 0.00102 -3.13449 D5 -0.92880 0.00000 0.00008 0.00044 0.00052 -0.92827 D6 1.10325 0.00000 0.00012 0.00062 0.00074 1.10399 D7 1.04455 0.00001 0.00014 0.00076 0.00091 1.04546 D8 -3.03192 0.00000 0.00007 0.00035 0.00041 -3.03151 D9 -0.99987 -0.00001 0.00010 0.00053 0.00063 -0.99924 D10 1.14061 0.00000 -0.00012 -0.00079 -0.00091 1.13970 D11 -3.02020 0.00002 -0.00013 -0.00051 -0.00063 -3.02083 D12 -0.78305 0.00000 -0.00011 -0.00082 -0.00093 -0.78398 D13 -2.93190 0.00000 -0.00020 -0.00105 -0.00125 -2.93315 D14 -0.80953 0.00001 -0.00021 -0.00076 -0.00097 -0.81049 D15 1.42762 0.00000 -0.00019 -0.00107 -0.00126 1.42636 D16 -0.94353 -0.00002 -0.00016 -0.00117 -0.00133 -0.94486 D17 1.17885 0.00000 -0.00017 -0.00088 -0.00105 1.17780 D18 -2.86719 -0.00002 -0.00015 -0.00119 -0.00134 -2.86853 D19 1.35230 0.00000 -0.00040 -0.00216 -0.00256 1.34974 D20 -0.74590 -0.00002 -0.00040 -0.00237 -0.00277 -0.74867 D21 -2.78975 0.00000 -0.00040 -0.00204 -0.00244 -2.79219 D22 1.06471 -0.00002 -0.00026 -0.00080 -0.00106 1.06365 D23 -0.94161 -0.00002 -0.00027 -0.00085 -0.00112 -0.94273 D24 -3.06785 -0.00001 -0.00024 -0.00063 -0.00087 -3.06871 D25 -3.11350 0.00000 -0.00024 -0.00051 -0.00074 -3.11424 D26 1.16337 0.00000 -0.00024 -0.00056 -0.00081 1.16257 D27 -0.96287 0.00000 -0.00021 -0.00033 -0.00055 -0.96342 D28 -1.15156 0.00001 -0.00026 -0.00037 -0.00063 -1.15219 D29 3.12531 0.00001 -0.00026 -0.00043 -0.00069 3.12462 D30 0.99907 0.00001 -0.00023 -0.00020 -0.00043 0.99864 D31 -1.08386 -0.00002 -0.00004 -0.00057 -0.00060 -1.08446 D32 -3.08087 0.00000 -0.00006 -0.00058 -0.00064 -3.08152 D33 1.15299 0.00000 -0.00003 -0.00070 -0.00073 1.15226 D34 1.05271 -0.00001 -0.00010 -0.00102 -0.00112 1.05159 D35 -1.03722 -0.00001 -0.00010 -0.00096 -0.00105 -1.03827 D36 -3.13834 -0.00001 -0.00010 -0.00097 -0.00108 -3.13942 D37 -3.09853 0.00000 -0.00007 -0.00075 -0.00082 -3.09935 D38 1.09472 0.00000 -0.00006 -0.00068 -0.00075 1.09398 D39 -1.00640 0.00000 -0.00007 -0.00070 -0.00077 -1.00717 D40 -1.05118 0.00000 -0.00008 -0.00073 -0.00081 -1.05199 D41 -3.14110 0.00000 -0.00007 -0.00067 -0.00074 3.14134 D42 1.04096 0.00000 -0.00008 -0.00069 -0.00077 1.04019 D43 -1.90168 0.00001 0.00053 0.00047 0.00100 -1.90068 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003736 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-1.766074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.120340 2.354368 -0.228851 2 6 0 1.644172 1.443303 -0.508496 3 1 0 1.645393 1.363366 -1.595693 4 1 0 2.671316 1.503184 -0.153406 5 6 0 0.962423 0.249141 0.117074 6 1 0 0.951078 0.325563 1.203397 7 6 0 -0.443837 -0.029175 -0.423037 8 1 0 -0.351682 -0.308683 -1.477521 9 6 0 -1.168423 -1.128994 0.338651 10 1 0 -1.275739 -0.821028 1.380681 11 1 0 -0.525903 -2.010073 0.342113 12 6 0 -2.524525 -1.474926 -0.260494 13 1 0 -2.420496 -1.824319 -1.288717 14 1 0 -3.188080 -0.609955 -0.275848 15 1 0 -3.011917 -2.262642 0.312318 16 8 0 1.713401 -0.960194 -0.200000 17 8 0 2.782180 -1.079944 0.530105 18 8 0 -1.195218 1.172193 -0.515667 19 8 0 -1.338950 1.721304 0.794618 20 1 0 -2.272612 1.565439 0.967546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087492 0.000000 3 H 1.768056 1.090133 0.000000 4 H 1.770800 1.088439 1.775461 0.000000 5 C 2.139295 1.510677 2.154418 2.136844 0.000000 6 H 2.489183 2.158773 3.064965 2.487354 1.089066 7 C 2.857557 2.556419 2.771132 3.482098 1.531910 8 H 3.289052 2.826995 2.607301 3.764925 2.140274 9 C 4.206460 3.904493 4.227423 4.681248 2.547324 10 H 4.291262 4.149948 4.707801 4.830594 2.784122 11 H 4.699411 4.166362 4.455301 4.776058 2.714738 12 C 5.286732 5.094665 5.217938 5.989773 3.908168 13 H 5.578733 5.273294 5.175618 6.187711 4.209469 14 H 5.229904 5.255536 5.385020 6.229998 4.256655 15 H 6.219742 6.007240 6.203142 6.833556 4.705587 16 O 3.367325 2.424204 2.711368 2.643484 1.458422 17 O 3.890016 2.956439 3.432356 2.674328 2.290977 18 O 2.615648 2.852313 3.045008 3.897548 2.430598 19 O 2.737949 3.267171 3.840313 4.126568 2.814720 20 H 3.683191 4.187459 4.686341 5.069797 3.594635 6 7 8 9 10 6 H 0.000000 7 C 2.171846 0.000000 8 H 3.047420 1.094784 0.000000 9 C 2.712159 1.521445 2.153707 0.000000 10 H 2.510939 2.138339 3.047244 1.091873 0.000000 11 H 2.894560 2.125123 2.497228 1.090479 1.747772 12 C 4.179062 2.538874 2.750005 1.522385 2.163448 13 H 4.711702 2.806978 2.571535 2.167831 3.072905 14 H 4.493995 2.808886 3.095147 2.173942 2.538836 15 H 4.816446 3.481976 3.754774 2.164329 2.496791 16 O 2.050324 2.360131 2.514179 2.936588 3.384211 17 O 2.404518 3.524170 3.800854 3.955544 4.154182 18 O 2.877247 1.420014 1.956964 2.454799 2.752371 19 O 2.712825 2.312593 3.202836 2.891571 2.609773 20 H 3.461950 2.796594 3.630517 2.979045 2.619095 11 12 13 14 15 11 H 0.000000 12 C 2.154996 0.000000 13 H 2.506710 1.090935 0.000000 14 H 3.070732 1.090283 1.757773 0.000000 15 H 2.498988 1.089110 1.762163 1.763051 0.000000 16 O 2.531919 4.269500 4.361322 4.914564 4.928232 17 O 3.441496 5.379794 5.561479 6.042719 5.917580 18 O 3.363122 2.973114 3.328362 2.684224 3.972914 19 O 3.845644 3.568576 4.252231 3.162269 4.347788 20 H 4.028206 3.288672 4.074684 2.667667 3.953492 16 17 18 19 20 16 O 0.000000 17 O 1.299877 0.000000 18 O 3.620330 4.688865 0.000000 19 O 4.182887 4.990057 1.427945 0.000000 20 H 4.861100 5.721917 1.874924 0.962249 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125096 2.350195 0.184751 2 6 0 -1.645802 1.443883 0.484923 3 1 0 -1.640800 1.385013 1.573453 4 1 0 -2.675018 1.495239 0.134529 5 6 0 -0.965533 0.238918 -0.121244 6 1 0 -0.960398 0.294307 -1.208888 7 6 0 0.444201 -0.026644 0.416229 8 1 0 0.358426 -0.285825 1.476427 9 6 0 1.166384 -1.139850 -0.328095 10 1 0 1.267341 -0.851950 -1.376479 11 1 0 0.525356 -2.021854 -0.310886 12 6 0 2.526406 -1.471952 0.269990 13 1 0 2.428729 -1.801532 1.305352 14 1 0 3.188562 -0.605788 0.264863 15 1 0 3.011924 -2.269835 -0.290203 16 8 0 -1.712663 -0.965246 0.223402 17 8 0 -2.785306 -1.100816 -0.498220 18 8 0 1.194042 1.177489 0.481356 19 8 0 1.329501 1.701352 -0.840100 20 1 0 2.262445 1.543656 -1.015232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1772382 1.1341689 0.8402369 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 504.5839872710 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 = 504.5717155796 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000011 -0.000082 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862672728 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005574 -0.000004052 -0.000001442 2 6 -0.000002805 0.000002631 0.000004741 3 1 -0.000002007 0.000000994 0.000002432 4 1 -0.000008586 0.000000844 -0.000003209 5 6 0.000032027 -0.000012162 -0.000027226 6 1 -0.000011154 0.000002442 0.000009660 7 6 0.000007910 -0.000016430 0.000029315 8 1 -0.000005325 0.000003475 -0.000009163 9 6 0.000012262 0.000001183 -0.000001545 10 1 -0.000000871 0.000000395 -0.000007145 11 1 -0.000003453 0.000002822 0.000002213 12 6 -0.000008455 -0.000000029 -0.000004562 13 1 -0.000001871 0.000000707 0.000005654 14 1 0.000000506 -0.000003700 0.000002523 15 1 0.000001582 0.000004855 -0.000004851 16 8 0.000042279 0.000007271 0.000061397 17 8 -0.000060476 0.000006437 -0.000049814 18 8 -0.000008157 0.000006617 0.000004667 19 8 -0.000010175 -0.000005371 0.000001492 20 1 0.000021196 0.000001072 -0.000015137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061397 RMS 0.000016735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078418 RMS 0.000009957 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= -2.07D-07 DEPred=-1.77D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.22D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00282 0.00339 0.00453 0.00553 Eigenvalues --- 0.00689 0.01263 0.03464 0.03666 0.04259 Eigenvalues --- 0.04605 0.04808 0.05139 0.05438 0.05507 Eigenvalues --- 0.05716 0.05842 0.07649 0.07775 0.08403 Eigenvalues --- 0.12314 0.15654 0.15969 0.16000 0.16000 Eigenvalues --- 0.16005 0.16124 0.16469 0.17150 0.17369 Eigenvalues --- 0.19300 0.20690 0.22380 0.26628 0.27146 Eigenvalues --- 0.29261 0.29633 0.30120 0.31485 0.33823 Eigenvalues --- 0.33984 0.34066 0.34070 0.34148 0.34175 Eigenvalues --- 0.34233 0.34326 0.34440 0.34812 0.35262 Eigenvalues --- 0.37799 0.45767 0.52616 0.63758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.56024256D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16906 -0.16165 -0.00856 -0.00007 0.00121 Iteration 1 RMS(Cart)= 0.00042590 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 -0.00001 -0.00001 -0.00001 -0.00002 2.05504 R2 2.06005 0.00000 -0.00001 0.00000 -0.00001 2.06004 R3 2.05685 -0.00001 -0.00001 -0.00002 -0.00004 2.05682 R4 2.85477 0.00000 -0.00001 0.00000 -0.00001 2.85475 R5 2.05804 0.00001 -0.00002 0.00004 0.00003 2.05806 R6 2.89489 -0.00001 -0.00001 0.00000 -0.00001 2.89488 R7 2.75602 -0.00002 -0.00003 -0.00008 -0.00011 2.75590 R8 2.06884 0.00001 -0.00001 0.00002 0.00001 2.06885 R9 2.87511 -0.00001 -0.00002 -0.00002 -0.00004 2.87508 R10 2.68344 0.00000 0.00001 0.00001 0.00002 2.68346 R11 2.06334 -0.00001 -0.00002 -0.00001 -0.00003 2.06331 R12 2.06071 0.00000 -0.00001 0.00000 -0.00002 2.06069 R13 2.87689 0.00001 -0.00001 0.00003 0.00001 2.87691 R14 2.06157 -0.00001 -0.00001 -0.00001 -0.00002 2.06155 R15 2.06034 0.00000 -0.00001 0.00000 -0.00002 2.06032 R16 2.05812 -0.00001 -0.00001 -0.00001 -0.00002 2.05809 R17 2.45641 -0.00008 0.00004 -0.00013 -0.00009 2.45633 R18 2.69843 -0.00001 0.00004 -0.00010 -0.00006 2.69837 R19 1.81839 -0.00002 -0.00003 -0.00003 -0.00005 1.81833 A1 1.89486 0.00000 0.00001 -0.00001 0.00000 1.89486 A2 1.90136 0.00000 0.00000 -0.00002 -0.00002 1.90134 A3 1.91599 0.00000 -0.00003 0.00000 -0.00003 1.91596 A4 1.90534 0.00000 0.00001 0.00001 0.00002 1.90536 A5 1.93427 0.00000 0.00001 0.00001 0.00002 1.93429 A6 1.91162 0.00000 0.00000 0.00001 0.00002 1.91164 A7 1.94152 0.00000 0.00000 -0.00001 -0.00001 1.94151 A8 1.99532 -0.00001 -0.00001 -0.00006 -0.00007 1.99525 A9 1.91035 0.00001 0.00006 0.00011 0.00017 1.91052 A10 1.93357 0.00000 -0.00006 -0.00008 -0.00014 1.93344 A11 1.85502 0.00000 0.00000 0.00007 0.00007 1.85509 A12 1.81872 -0.00001 0.00001 -0.00001 0.00000 1.81871 A13 1.88463 0.00000 0.00001 0.00004 0.00006 1.88469 A14 1.97361 0.00001 0.00004 0.00008 0.00011 1.97372 A15 1.93374 -0.00001 -0.00006 -0.00004 -0.00010 1.93365 A16 1.91531 0.00000 0.00000 -0.00003 -0.00002 1.91528 A17 1.76982 0.00000 0.00002 -0.00011 -0.00010 1.76972 A18 1.97385 0.00000 -0.00001 0.00004 0.00003 1.97388 A19 1.89726 0.00000 0.00003 -0.00001 0.00002 1.89728 A20 1.88078 0.00000 -0.00004 0.00004 0.00000 1.88078 A21 1.97302 0.00000 0.00002 -0.00001 0.00000 1.97302 A22 1.85748 0.00000 0.00002 -0.00001 0.00001 1.85749 A23 1.93064 0.00000 0.00000 -0.00002 -0.00003 1.93062 A24 1.92038 0.00000 -0.00002 0.00002 0.00000 1.92038 A25 1.93774 0.00000 0.00001 0.00002 0.00002 1.93776 A26 1.94701 0.00000 0.00002 0.00002 0.00004 1.94705 A27 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A28 1.87428 0.00000 -0.00002 0.00000 -0.00002 1.87426 A29 1.88257 0.00000 0.00000 -0.00002 -0.00001 1.88255 A30 1.88478 0.00000 -0.00001 -0.00002 -0.00003 1.88475 A31 1.95806 0.00001 -0.00003 0.00006 0.00003 1.95809 A32 1.89520 -0.00001 -0.00001 -0.00001 -0.00002 1.89518 A33 1.77244 -0.00002 0.00002 -0.00014 -0.00011 1.77233 D1 -1.04146 0.00000 0.00017 0.00032 0.00049 -1.04097 D2 1.16476 0.00000 0.00008 0.00015 0.00024 1.16499 D3 -3.08616 0.00000 0.00013 0.00017 0.00030 -3.08586 D4 -3.13449 0.00001 0.00017 0.00033 0.00050 -3.13399 D5 -0.92827 0.00000 0.00009 0.00016 0.00025 -0.92802 D6 1.10399 0.00000 0.00013 0.00018 0.00032 1.10431 D7 1.04546 0.00000 0.00016 0.00030 0.00045 1.04591 D8 -3.03151 0.00000 0.00007 0.00013 0.00020 -3.03131 D9 -0.99924 0.00000 0.00011 0.00015 0.00027 -0.99898 D10 1.13970 0.00000 -0.00015 -0.00018 -0.00033 1.13937 D11 -3.02083 0.00000 -0.00012 -0.00013 -0.00025 -3.02108 D12 -0.78398 0.00001 -0.00015 -0.00005 -0.00020 -0.78418 D13 -2.93315 0.00000 -0.00021 -0.00030 -0.00052 -2.93367 D14 -0.81049 0.00000 -0.00017 -0.00026 -0.00043 -0.81093 D15 1.42636 0.00000 -0.00021 -0.00018 -0.00039 1.42597 D16 -0.94486 -0.00001 -0.00023 -0.00027 -0.00050 -0.94535 D17 1.17780 0.00000 -0.00019 -0.00022 -0.00041 1.17739 D18 -2.86853 0.00000 -0.00023 -0.00014 -0.00037 -2.86890 D19 1.34974 0.00000 -0.00045 -0.00089 -0.00133 1.34841 D20 -0.74867 -0.00001 -0.00048 -0.00097 -0.00145 -0.75013 D21 -2.79219 0.00000 -0.00042 -0.00091 -0.00133 -2.79352 D22 1.06365 0.00000 -0.00017 -0.00023 -0.00041 1.06324 D23 -0.94273 0.00000 -0.00019 -0.00024 -0.00043 -0.94316 D24 -3.06871 0.00000 -0.00014 -0.00028 -0.00043 -3.06914 D25 -3.11424 0.00000 -0.00013 -0.00015 -0.00027 -3.11451 D26 1.16257 0.00000 -0.00014 -0.00015 -0.00030 1.16227 D27 -0.96342 0.00000 -0.00010 -0.00019 -0.00029 -0.96371 D28 -1.15219 0.00000 -0.00011 -0.00028 -0.00039 -1.15258 D29 3.12462 0.00000 -0.00013 -0.00028 -0.00041 3.12421 D30 0.99864 0.00000 -0.00008 -0.00033 -0.00041 0.99823 D31 -1.08446 0.00000 -0.00010 0.00000 -0.00009 -1.08456 D32 -3.08152 0.00000 -0.00010 0.00003 -0.00007 -3.08159 D33 1.15226 0.00000 -0.00011 0.00011 0.00000 1.15226 D34 1.05159 0.00000 -0.00019 -0.00019 -0.00038 1.05120 D35 -1.03827 0.00000 -0.00018 -0.00022 -0.00040 -1.03867 D36 -3.13942 0.00000 -0.00018 -0.00020 -0.00039 -3.13980 D37 -3.09935 0.00000 -0.00015 -0.00023 -0.00038 -3.09973 D38 1.09398 0.00000 -0.00013 -0.00026 -0.00039 1.09359 D39 -1.00717 0.00000 -0.00014 -0.00024 -0.00038 -1.00755 D40 -1.05199 0.00000 -0.00014 -0.00024 -0.00038 -1.05237 D41 3.14134 0.00000 -0.00013 -0.00027 -0.00039 3.14094 D42 1.04019 0.00000 -0.00013 -0.00025 -0.00038 1.03981 D43 -1.90068 0.00000 0.00011 -0.00053 -0.00041 -1.90110 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-2.810801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5107 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5319 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4584 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5214 -DE/DX = 0.0 ! ! R10 R(7,18) 1.42 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5224 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2999 -DE/DX = -0.0001 ! ! R18 R(18,19) 1.4279 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5677 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9402 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7779 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1679 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8256 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.528 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.2408 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3233 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.455 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.7856 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2848 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.2047 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9814 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.0794 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.7953 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7391 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.4029 -DE/DX = 0.0 ! ! A18 A(9,7,18) 113.0933 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7053 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.7609 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0455 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4258 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.6177 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0296 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0244 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.5555 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8543 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3883 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8632 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9897 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.1886 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.5867 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.5534 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.6712 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.7357 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -176.8242 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.593 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.1861 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.254 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.9005 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.6925 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.2524 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 65.2999 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -173.0809 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -44.9187 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.0571 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -46.4379 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 81.7243 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -54.1362 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 67.483 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -164.3549 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 77.3345 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -42.8957 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -159.9807 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 60.9424 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.0144 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -175.8244 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -178.4329 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 66.6103 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -55.1997 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -66.0156 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 179.0276 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 57.2176 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -62.1352 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -176.5579 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 66.0194 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.2515 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.4886 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.8755 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.5797 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.6802 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.7067 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.2745 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.9854 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5985 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -108.901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.120340 2.354368 -0.228851 2 6 0 1.644172 1.443303 -0.508496 3 1 0 1.645393 1.363366 -1.595693 4 1 0 2.671316 1.503184 -0.153406 5 6 0 0.962423 0.249141 0.117074 6 1 0 0.951078 0.325563 1.203397 7 6 0 -0.443837 -0.029175 -0.423037 8 1 0 -0.351682 -0.308683 -1.477521 9 6 0 -1.168423 -1.128994 0.338651 10 1 0 -1.275739 -0.821028 1.380681 11 1 0 -0.525903 -2.010073 0.342113 12 6 0 -2.524525 -1.474926 -0.260494 13 1 0 -2.420496 -1.824319 -1.288717 14 1 0 -3.188080 -0.609955 -0.275848 15 1 0 -3.011917 -2.262642 0.312318 16 8 0 1.713401 -0.960194 -0.200000 17 8 0 2.782180 -1.079944 0.530105 18 8 0 -1.195218 1.172193 -0.515667 19 8 0 -1.338950 1.721304 0.794618 20 1 0 -2.272612 1.565439 0.967546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087492 0.000000 3 H 1.768056 1.090133 0.000000 4 H 1.770800 1.088439 1.775461 0.000000 5 C 2.139295 1.510677 2.154418 2.136844 0.000000 6 H 2.489183 2.158773 3.064965 2.487354 1.089066 7 C 2.857557 2.556419 2.771132 3.482098 1.531910 8 H 3.289052 2.826995 2.607301 3.764925 2.140274 9 C 4.206460 3.904493 4.227423 4.681248 2.547324 10 H 4.291262 4.149948 4.707801 4.830594 2.784122 11 H 4.699411 4.166362 4.455301 4.776058 2.714738 12 C 5.286732 5.094665 5.217938 5.989773 3.908168 13 H 5.578733 5.273294 5.175618 6.187711 4.209469 14 H 5.229904 5.255536 5.385020 6.229998 4.256655 15 H 6.219742 6.007240 6.203142 6.833556 4.705587 16 O 3.367325 2.424204 2.711368 2.643484 1.458422 17 O 3.890016 2.956439 3.432356 2.674328 2.290977 18 O 2.615648 2.852313 3.045008 3.897548 2.430598 19 O 2.737949 3.267171 3.840313 4.126568 2.814720 20 H 3.683191 4.187459 4.686341 5.069797 3.594635 6 7 8 9 10 6 H 0.000000 7 C 2.171846 0.000000 8 H 3.047420 1.094784 0.000000 9 C 2.712159 1.521445 2.153707 0.000000 10 H 2.510939 2.138339 3.047244 1.091873 0.000000 11 H 2.894560 2.125123 2.497228 1.090479 1.747772 12 C 4.179062 2.538874 2.750005 1.522385 2.163448 13 H 4.711702 2.806978 2.571535 2.167831 3.072905 14 H 4.493995 2.808886 3.095147 2.173942 2.538836 15 H 4.816446 3.481976 3.754774 2.164329 2.496791 16 O 2.050324 2.360131 2.514179 2.936588 3.384211 17 O 2.404518 3.524170 3.800854 3.955544 4.154182 18 O 2.877247 1.420014 1.956964 2.454799 2.752371 19 O 2.712825 2.312593 3.202836 2.891571 2.609773 20 H 3.461950 2.796594 3.630517 2.979045 2.619095 11 12 13 14 15 11 H 0.000000 12 C 2.154996 0.000000 13 H 2.506710 1.090935 0.000000 14 H 3.070732 1.090283 1.757773 0.000000 15 H 2.498988 1.089110 1.762163 1.763051 0.000000 16 O 2.531919 4.269500 4.361322 4.914564 4.928232 17 O 3.441496 5.379794 5.561479 6.042719 5.917580 18 O 3.363122 2.973114 3.328362 2.684224 3.972914 19 O 3.845644 3.568576 4.252231 3.162269 4.347788 20 H 4.028206 3.288672 4.074684 2.667667 3.953492 16 17 18 19 20 16 O 0.000000 17 O 1.299877 0.000000 18 O 3.620330 4.688865 0.000000 19 O 4.182887 4.990057 1.427945 0.000000 20 H 4.861100 5.721917 1.874924 0.962249 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125096 2.350195 0.184751 2 6 0 -1.645802 1.443883 0.484923 3 1 0 -1.640800 1.385013 1.573453 4 1 0 -2.675018 1.495239 0.134529 5 6 0 -0.965533 0.238918 -0.121244 6 1 0 -0.960398 0.294307 -1.208888 7 6 0 0.444201 -0.026644 0.416229 8 1 0 0.358426 -0.285825 1.476427 9 6 0 1.166384 -1.139850 -0.328095 10 1 0 1.267341 -0.851950 -1.376479 11 1 0 0.525356 -2.021854 -0.310886 12 6 0 2.526406 -1.471952 0.269990 13 1 0 2.428729 -1.801532 1.305352 14 1 0 3.188562 -0.605788 0.264863 15 1 0 3.011924 -2.269835 -0.290203 16 8 0 -1.712663 -0.965246 0.223402 17 8 0 -2.785306 -1.100816 -0.498220 18 8 0 1.194042 1.177489 0.481356 19 8 0 1.329501 1.701352 -0.840100 20 1 0 2.262445 1.543656 -1.015232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1772382 1.1341689 0.8402369 ********************************************************************** 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 -- -19.37458 -19.32856 -19.32431 -19.32290 -10.35832 Alpha occ. eigenvalues -- -10.35668 -10.29545 -10.28567 -10.28437 -1.30962 Alpha occ. eigenvalues -- -1.25156 -1.04026 -0.99075 -0.89181 -0.85679 Alpha occ. eigenvalues -- -0.79280 -0.71618 -0.70564 -0.64004 -0.63013 Alpha occ. eigenvalues -- -0.60377 -0.57893 -0.57770 -0.56479 -0.53281 Alpha occ. eigenvalues -- -0.51965 -0.50522 -0.49276 -0.48212 -0.45822 Alpha occ. eigenvalues -- -0.44698 -0.44046 -0.43453 -0.40236 -0.37525 Alpha occ. eigenvalues -- -0.36639 -0.36215 Alpha virt. eigenvalues -- 0.02511 0.03576 0.03733 0.04237 0.05173 Alpha virt. eigenvalues -- 0.05586 0.05962 0.06428 0.06953 0.07875 Alpha virt. eigenvalues -- 0.08009 0.08605 0.10413 0.10823 0.11059 Alpha virt. eigenvalues -- 0.11563 0.11676 0.12908 0.12966 0.13302 Alpha virt. eigenvalues -- 0.13577 0.13842 0.14202 0.14880 0.15002 Alpha virt. eigenvalues -- 0.15708 0.16122 0.16375 0.16846 0.18186 Alpha virt. eigenvalues -- 0.18485 0.18857 0.19796 0.20282 0.20596 Alpha virt. eigenvalues -- 0.20946 0.21736 0.22336 0.22620 0.23062 Alpha virt. eigenvalues -- 0.23909 0.24174 0.24543 0.24711 0.25224 Alpha virt. eigenvalues -- 0.25581 0.25643 0.26203 0.26992 0.27611 Alpha virt. eigenvalues -- 0.28211 0.29189 0.29998 0.30608 0.30792 Alpha virt. eigenvalues -- 0.31061 0.31744 0.32119 0.32866 0.33377 Alpha virt. eigenvalues -- 0.33822 0.34275 0.34551 0.35180 0.35334 Alpha virt. eigenvalues -- 0.35914 0.36192 0.37295 0.37586 0.38031 Alpha virt. eigenvalues -- 0.38532 0.38863 0.38993 0.39501 0.39996 Alpha virt. eigenvalues -- 0.40236 0.40916 0.41431 0.41752 0.42341 Alpha virt. eigenvalues -- 0.43140 0.43288 0.43628 0.44134 0.45090 Alpha virt. eigenvalues -- 0.45293 0.45493 0.46160 0.46909 0.47393 Alpha virt. eigenvalues -- 0.47963 0.48374 0.49028 0.49574 0.50460 Alpha virt. eigenvalues -- 0.50593 0.50983 0.51515 0.52353 0.52699 Alpha virt. eigenvalues -- 0.52883 0.53201 0.53992 0.54734 0.54827 Alpha virt. eigenvalues -- 0.55499 0.56683 0.57023 0.57434 0.58402 Alpha virt. eigenvalues -- 0.59138 0.59726 0.60030 0.60500 0.60967 Alpha virt. eigenvalues -- 0.61708 0.62496 0.62884 0.64131 0.65313 Alpha virt. eigenvalues -- 0.65766 0.66532 0.67608 0.67656 0.70076 Alpha virt. eigenvalues -- 0.70106 0.71382 0.71923 0.72842 0.73276 Alpha virt. eigenvalues -- 0.73831 0.74069 0.74943 0.75188 0.76388 Alpha virt. eigenvalues -- 0.76690 0.76816 0.77856 0.78691 0.79380 Alpha virt. eigenvalues -- 0.80197 0.80870 0.81578 0.82029 0.82584 Alpha virt. eigenvalues -- 0.83302 0.84236 0.84537 0.85272 0.85852 Alpha virt. eigenvalues -- 0.86380 0.86873 0.87095 0.88069 0.88465 Alpha virt. eigenvalues -- 0.89095 0.89603 0.90460 0.91351 0.91865 Alpha virt. eigenvalues -- 0.92498 0.93002 0.93292 0.94061 0.94795 Alpha virt. eigenvalues -- 0.95433 0.96193 0.96943 0.97714 0.97907 Alpha virt. eigenvalues -- 0.98217 0.99345 0.99908 1.00835 1.01396 Alpha virt. eigenvalues -- 1.01771 1.02706 1.03576 1.03674 1.04554 Alpha virt. eigenvalues -- 1.05614 1.05969 1.06481 1.06907 1.07949 Alpha virt. eigenvalues -- 1.08815 1.08953 1.09330 1.10146 1.10560 Alpha virt. eigenvalues -- 1.11134 1.12228 1.12633 1.13849 1.14527 Alpha virt. eigenvalues -- 1.15542 1.15960 1.16662 1.17949 1.18424 Alpha virt. eigenvalues -- 1.18988 1.19956 1.20162 1.20517 1.21742 Alpha virt. eigenvalues -- 1.22604 1.23589 1.24471 1.24905 1.25686 Alpha virt. eigenvalues -- 1.27122 1.27444 1.28344 1.29336 1.29543 Alpha virt. eigenvalues -- 1.30870 1.31451 1.32720 1.34044 1.35016 Alpha virt. eigenvalues -- 1.35269 1.35971 1.36715 1.37263 1.38431 Alpha virt. eigenvalues -- 1.39098 1.39216 1.40328 1.41339 1.42223 Alpha virt. eigenvalues -- 1.42757 1.43538 1.44997 1.45061 1.45653 Alpha virt. eigenvalues -- 1.46236 1.46943 1.48228 1.48524 1.49102 Alpha virt. eigenvalues -- 1.50949 1.51307 1.51711 1.52787 1.53146 Alpha virt. eigenvalues -- 1.54609 1.56145 1.56668 1.58006 1.58218 Alpha virt. eigenvalues -- 1.58972 1.59823 1.60294 1.60766 1.61224 Alpha virt. eigenvalues -- 1.61931 1.62552 1.62972 1.63846 1.65222 Alpha virt. eigenvalues -- 1.65679 1.66199 1.67327 1.67812 1.68358 Alpha virt. eigenvalues -- 1.68757 1.69466 1.70789 1.72515 1.72676 Alpha virt. eigenvalues -- 1.73029 1.74324 1.75239 1.75779 1.76375 Alpha virt. eigenvalues -- 1.77408 1.78044 1.79792 1.80409 1.81496 Alpha virt. eigenvalues -- 1.81868 1.82466 1.83446 1.84550 1.85717 Alpha virt. eigenvalues -- 1.85817 1.86710 1.87975 1.89179 1.90494 Alpha virt. eigenvalues -- 1.90809 1.91019 1.92385 1.94312 1.94908 Alpha virt. eigenvalues -- 1.95791 1.96845 1.98103 1.99871 2.00596 Alpha virt. eigenvalues -- 2.01897 2.02498 2.03916 2.04847 2.05906 Alpha virt. eigenvalues -- 2.06374 2.07291 2.09141 2.09595 2.09830 Alpha virt. eigenvalues -- 2.11175 2.12026 2.12691 2.14216 2.15006 Alpha virt. eigenvalues -- 2.15747 2.16779 2.17588 2.17867 2.19138 Alpha virt. eigenvalues -- 2.20841 2.21572 2.21998 2.23850 2.24059 Alpha virt. eigenvalues -- 2.24641 2.25414 2.27666 2.28137 2.29727 Alpha virt. eigenvalues -- 2.31157 2.31718 2.33061 2.34048 2.35317 Alpha virt. eigenvalues -- 2.36571 2.37807 2.39740 2.40268 2.42735 Alpha virt. eigenvalues -- 2.43602 2.44539 2.46580 2.47834 2.49198 Alpha virt. eigenvalues -- 2.50443 2.52377 2.53031 2.53967 2.55944 Alpha virt. eigenvalues -- 2.57483 2.60440 2.62118 2.63348 2.65662 Alpha virt. eigenvalues -- 2.66043 2.67732 2.69987 2.73272 2.74656 Alpha virt. eigenvalues -- 2.76534 2.77630 2.77973 2.80120 2.81552 Alpha virt. eigenvalues -- 2.82474 2.86198 2.87732 2.88963 2.91276 Alpha virt. eigenvalues -- 2.91783 2.92549 2.95876 2.98011 3.01585 Alpha virt. eigenvalues -- 3.03662 3.06336 3.07976 3.09015 3.09964 Alpha virt. eigenvalues -- 3.12090 3.14182 3.17308 3.18943 3.20846 Alpha virt. eigenvalues -- 3.22942 3.24441 3.25066 3.25900 3.27537 Alpha virt. eigenvalues -- 3.29586 3.30885 3.32197 3.32696 3.33693 Alpha virt. eigenvalues -- 3.35947 3.37141 3.39741 3.42973 3.43788 Alpha virt. eigenvalues -- 3.44590 3.45444 3.46030 3.47482 3.48392 Alpha virt. eigenvalues -- 3.49535 3.50915 3.51674 3.52325 3.55329 Alpha virt. eigenvalues -- 3.55863 3.57071 3.57353 3.58661 3.62339 Alpha virt. eigenvalues -- 3.64100 3.65215 3.65943 3.67421 3.67941 Alpha virt. eigenvalues -- 3.68883 3.69822 3.70107 3.72343 3.73319 Alpha virt. eigenvalues -- 3.74322 3.74512 3.76358 3.77126 3.77771 Alpha virt. eigenvalues -- 3.80702 3.81716 3.84490 3.85044 3.86837 Alpha virt. eigenvalues -- 3.88148 3.89288 3.91405 3.94026 3.95377 Alpha virt. eigenvalues -- 3.96219 3.96958 3.97657 3.98998 4.00701 Alpha virt. eigenvalues -- 4.02686 4.03467 4.04306 4.05947 4.07213 Alpha virt. eigenvalues -- 4.07718 4.09218 4.11741 4.12053 4.13221 Alpha virt. eigenvalues -- 4.13397 4.16577 4.16804 4.19382 4.20852 Alpha virt. eigenvalues -- 4.21230 4.24518 4.25312 4.25592 4.28312 Alpha virt. eigenvalues -- 4.30168 4.31308 4.33532 4.34432 4.35610 Alpha virt. eigenvalues -- 4.37460 4.38938 4.40353 4.41621 4.42219 Alpha virt. eigenvalues -- 4.42954 4.46404 4.47541 4.48463 4.51008 Alpha virt. eigenvalues -- 4.51482 4.53210 4.54427 4.55884 4.56908 Alpha virt. eigenvalues -- 4.58058 4.60709 4.61097 4.62250 4.62877 Alpha virt. eigenvalues -- 4.64165 4.64700 4.66852 4.67799 4.71063 Alpha virt. eigenvalues -- 4.72037 4.72618 4.73643 4.77911 4.79863 Alpha virt. eigenvalues -- 4.82077 4.83651 4.85204 4.87920 4.89414 Alpha virt. eigenvalues -- 4.91190 4.92310 4.94043 4.95986 4.96615 Alpha virt. eigenvalues -- 4.98863 5.01301 5.03032 5.04597 5.04801 Alpha virt. eigenvalues -- 5.05582 5.08771 5.09959 5.10701 5.12174 Alpha virt. eigenvalues -- 5.13940 5.16322 5.17984 5.18690 5.19622 Alpha virt. eigenvalues -- 5.20602 5.21096 5.23661 5.25232 5.27011 Alpha virt. eigenvalues -- 5.27551 5.30167 5.33278 5.35015 5.39914 Alpha virt. eigenvalues -- 5.41515 5.43362 5.44307 5.46608 5.47485 Alpha virt. eigenvalues -- 5.52796 5.52946 5.55630 5.57441 5.59101 Alpha virt. eigenvalues -- 5.61461 5.64887 5.67974 5.70267 5.73579 Alpha virt. eigenvalues -- 5.74538 5.76436 5.81295 5.84088 5.89628 Alpha virt. eigenvalues -- 5.92100 5.92645 5.94579 5.96429 5.99907 Alpha virt. eigenvalues -- 6.00300 6.01342 6.06588 6.08210 6.11257 Alpha virt. eigenvalues -- 6.19962 6.20351 6.21177 6.24958 6.26488 Alpha virt. eigenvalues -- 6.30062 6.32606 6.37530 6.40871 6.42555 Alpha virt. eigenvalues -- 6.44258 6.49302 6.50451 6.51531 6.55322 Alpha virt. eigenvalues -- 6.55866 6.56871 6.57369 6.63301 6.65246 Alpha virt. eigenvalues -- 6.67750 6.70081 6.71647 6.74278 6.77676 Alpha virt. eigenvalues -- 6.79021 6.79683 6.82453 6.89521 6.91463 Alpha virt. eigenvalues -- 6.93563 6.99050 6.99554 7.00648 7.02589 Alpha virt. eigenvalues -- 7.03733 7.10566 7.13534 7.15918 7.17060 Alpha virt. eigenvalues -- 7.19781 7.25661 7.26785 7.30343 7.35632 Alpha virt. eigenvalues -- 7.43252 7.48418 7.53142 7.61625 7.74553 Alpha virt. eigenvalues -- 7.83388 7.85764 7.96363 8.22646 8.32795 Alpha virt. eigenvalues -- 8.36167 13.47495 15.13311 15.49030 15.68543 Alpha virt. eigenvalues -- 17.29886 17.57966 17.88154 18.02464 19.12225 Beta occ. eigenvalues -- -19.36569 -19.32858 -19.32430 -19.30604 -10.35830 Beta occ. eigenvalues -- -10.35701 -10.29543 -10.28567 -10.28411 -1.28128 Beta occ. eigenvalues -- -1.25152 -1.03916 -0.96456 -0.88920 -0.84416 Beta occ. eigenvalues -- -0.79094 -0.71207 -0.70416 -0.63680 -0.62025 Beta occ. eigenvalues -- -0.57838 -0.57410 -0.56891 -0.54677 -0.52376 Beta occ. eigenvalues -- -0.51889 -0.49572 -0.48472 -0.47211 -0.45236 Beta occ. eigenvalues -- -0.44654 -0.43587 -0.42831 -0.40162 -0.37064 Beta occ. eigenvalues -- -0.34863 Beta virt. eigenvalues -- -0.03195 0.02520 0.03586 0.03765 0.04284 Beta virt. eigenvalues -- 0.05211 0.05600 0.05984 0.06452 0.07044 Beta virt. eigenvalues -- 0.07904 0.08053 0.08649 0.10427 0.10862 Beta virt. eigenvalues -- 0.11076 0.11605 0.11744 0.12972 0.13006 Beta virt. eigenvalues -- 0.13354 0.13640 0.13896 0.14259 0.14930 Beta virt. eigenvalues -- 0.15256 0.15872 0.16157 0.16409 0.16889 Beta virt. eigenvalues -- 0.18249 0.18553 0.18920 0.19827 0.20346 Beta virt. eigenvalues -- 0.20758 0.21039 0.22205 0.22481 0.22763 Beta virt. eigenvalues -- 0.23205 0.24028 0.24219 0.24591 0.24809 Beta virt. eigenvalues -- 0.25506 0.25706 0.25726 0.26351 0.27069 Beta virt. eigenvalues -- 0.27704 0.28253 0.29338 0.30110 0.30684 Beta virt. eigenvalues -- 0.30952 0.31085 0.31824 0.32381 0.32890 Beta virt. eigenvalues -- 0.33431 0.33886 0.34327 0.34589 0.35246 Beta virt. eigenvalues -- 0.35388 0.35949 0.36245 0.37303 0.37610 Beta virt. eigenvalues -- 0.38098 0.38543 0.38879 0.39038 0.39526 Beta virt. eigenvalues -- 0.40059 0.40285 0.40947 0.41453 0.41801 Beta virt. eigenvalues -- 0.42371 0.43194 0.43303 0.43692 0.44167 Beta virt. eigenvalues -- 0.45127 0.45306 0.45534 0.46174 0.46973 Beta virt. eigenvalues -- 0.47436 0.48008 0.48436 0.49041 0.49650 Beta virt. eigenvalues -- 0.50490 0.50594 0.51005 0.51530 0.52385 Beta virt. eigenvalues -- 0.52748 0.52896 0.53219 0.54019 0.54780 Beta virt. eigenvalues -- 0.54873 0.55522 0.56704 0.57044 0.57507 Beta virt. eigenvalues -- 0.58449 0.59201 0.59758 0.60057 0.60549 Beta virt. eigenvalues -- 0.60993 0.61755 0.62683 0.62965 0.64187 Beta virt. eigenvalues -- 0.65336 0.65820 0.66580 0.67672 0.67878 Beta virt. eigenvalues -- 0.70152 0.70211 0.71424 0.71993 0.72882 Beta virt. eigenvalues -- 0.73399 0.73872 0.74149 0.75001 0.75225 Beta virt. eigenvalues -- 0.76438 0.76835 0.76850 0.77941 0.78778 Beta virt. eigenvalues -- 0.79610 0.80302 0.81048 0.81636 0.82128 Beta virt. eigenvalues -- 0.82726 0.83458 0.84340 0.84615 0.85301 Beta virt. eigenvalues -- 0.85998 0.86526 0.87089 0.87194 0.88155 Beta virt. eigenvalues -- 0.88484 0.89115 0.89669 0.90494 0.91429 Beta virt. eigenvalues -- 0.91940 0.92598 0.93045 0.93365 0.94145 Beta virt. eigenvalues -- 0.94918 0.95463 0.96322 0.97052 0.97828 Beta virt. eigenvalues -- 0.97963 0.98335 0.99360 0.99950 1.00884 Beta virt. eigenvalues -- 1.01487 1.01808 1.02788 1.03662 1.03774 Beta virt. eigenvalues -- 1.04606 1.05672 1.06057 1.06542 1.06988 Beta virt. eigenvalues -- 1.07996 1.08848 1.09032 1.09476 1.10215 Beta virt. eigenvalues -- 1.10591 1.11167 1.12297 1.12641 1.13870 Beta virt. eigenvalues -- 1.14591 1.15585 1.16024 1.16733 1.17967 Beta virt. eigenvalues -- 1.18575 1.19052 1.19986 1.20196 1.20565 Beta virt. eigenvalues -- 1.21848 1.22675 1.23614 1.24487 1.24934 Beta virt. eigenvalues -- 1.25708 1.27189 1.27504 1.28370 1.29365 Beta virt. eigenvalues -- 1.29614 1.30913 1.31599 1.32829 1.34091 Beta virt. eigenvalues -- 1.35034 1.35322 1.36023 1.36758 1.37301 Beta virt. eigenvalues -- 1.38465 1.39247 1.39499 1.40435 1.41411 Beta virt. eigenvalues -- 1.42339 1.43041 1.43795 1.45056 1.45110 Beta virt. eigenvalues -- 1.45887 1.46282 1.47018 1.48334 1.48555 Beta virt. eigenvalues -- 1.49193 1.51028 1.51352 1.51793 1.52840 Beta virt. eigenvalues -- 1.53224 1.54663 1.56196 1.56835 1.58041 Beta virt. eigenvalues -- 1.58249 1.59016 1.59877 1.60339 1.60851 Beta virt. eigenvalues -- 1.61261 1.62010 1.62586 1.63037 1.63934 Beta virt. eigenvalues -- 1.65335 1.65767 1.66278 1.67414 1.67861 Beta virt. eigenvalues -- 1.68412 1.68786 1.69539 1.70864 1.72615 Beta virt. eigenvalues -- 1.72716 1.73156 1.74375 1.75312 1.75893 Beta virt. eigenvalues -- 1.76418 1.77461 1.78100 1.79846 1.80437 Beta virt. eigenvalues -- 1.81543 1.82049 1.82529 1.83482 1.84612 Beta virt. eigenvalues -- 1.85862 1.85912 1.86827 1.88110 1.89322 Beta virt. eigenvalues -- 1.90527 1.90843 1.91097 1.92467 1.94336 Beta virt. eigenvalues -- 1.95121 1.96053 1.96969 1.98157 2.00089 Beta virt. eigenvalues -- 2.00778 2.02025 2.02579 2.04284 2.04980 Beta virt. eigenvalues -- 2.06011 2.06674 2.07742 2.09496 2.09835 Beta virt. eigenvalues -- 2.10048 2.11539 2.12277 2.12786 2.14356 Beta virt. eigenvalues -- 2.15705 2.16074 2.16974 2.18186 2.18342 Beta virt. eigenvalues -- 2.19386 2.21283 2.21691 2.22192 2.24144 Beta virt. eigenvalues -- 2.24374 2.24923 2.26113 2.27927 2.28891 Beta virt. eigenvalues -- 2.29913 2.31430 2.32090 2.33222 2.34165 Beta virt. eigenvalues -- 2.35624 2.36820 2.37996 2.39952 2.40505 Beta virt. eigenvalues -- 2.43084 2.43749 2.44981 2.46733 2.48137 Beta virt. eigenvalues -- 2.49316 2.50920 2.52496 2.53291 2.54165 Beta virt. eigenvalues -- 2.56191 2.57669 2.60580 2.62331 2.63563 Beta virt. eigenvalues -- 2.65878 2.66235 2.68064 2.70240 2.73602 Beta virt. eigenvalues -- 2.74825 2.76824 2.77775 2.78109 2.80329 Beta virt. eigenvalues -- 2.81714 2.82770 2.86293 2.87834 2.89151 Beta virt. eigenvalues -- 2.91555 2.92114 2.92940 2.96079 2.98266 Beta virt. eigenvalues -- 3.01712 3.03961 3.06601 3.08377 3.09169 Beta virt. eigenvalues -- 3.10160 3.12243 3.14281 3.17504 3.19066 Beta virt. eigenvalues -- 3.21117 3.23276 3.24569 3.25119 3.25995 Beta virt. eigenvalues -- 3.27579 3.29660 3.31056 3.32802 3.32983 Beta virt. eigenvalues -- 3.34024 3.36464 3.37288 3.39807 3.43027 Beta virt. eigenvalues -- 3.44138 3.44643 3.45493 3.46138 3.47571 Beta virt. eigenvalues -- 3.48492 3.49574 3.51083 3.51764 3.52394 Beta virt. eigenvalues -- 3.55447 3.55918 3.57111 3.57446 3.58800 Beta virt. eigenvalues -- 3.62390 3.64182 3.65260 3.65990 3.67448 Beta virt. eigenvalues -- 3.68017 3.68900 3.69980 3.70172 3.72362 Beta virt. eigenvalues -- 3.73418 3.74381 3.74531 3.76397 3.77148 Beta virt. eigenvalues -- 3.77799 3.80758 3.81760 3.84548 3.85082 Beta virt. eigenvalues -- 3.86893 3.88207 3.89338 3.91497 3.94057 Beta virt. eigenvalues -- 3.95417 3.96394 3.97032 3.97679 3.99071 Beta virt. eigenvalues -- 4.00812 4.02767 4.03532 4.04378 4.05986 Beta virt. eigenvalues -- 4.07385 4.07834 4.09257 4.11792 4.12109 Beta virt. eigenvalues -- 4.13296 4.13520 4.16661 4.16954 4.19433 Beta virt. eigenvalues -- 4.20888 4.21324 4.24730 4.25491 4.25673 Beta virt. eigenvalues -- 4.28627 4.30493 4.31438 4.33662 4.34600 Beta virt. eigenvalues -- 4.36053 4.37880 4.39034 4.40596 4.41679 Beta virt. eigenvalues -- 4.42400 4.43226 4.46773 4.47820 4.48769 Beta virt. eigenvalues -- 4.51141 4.52097 4.53623 4.55290 4.56424 Beta virt. eigenvalues -- 4.57020 4.58467 4.60918 4.61359 4.62367 Beta virt. eigenvalues -- 4.63027 4.64268 4.64918 4.66924 4.67946 Beta virt. eigenvalues -- 4.71183 4.72177 4.72888 4.74208 4.77964 Beta virt. eigenvalues -- 4.80070 4.82221 4.83793 4.85593 4.88002 Beta virt. eigenvalues -- 4.89501 4.91428 4.92371 4.94212 4.96095 Beta virt. eigenvalues -- 4.96899 4.98993 5.01399 5.03075 5.04842 Beta virt. eigenvalues -- 5.04916 5.05646 5.08807 5.09984 5.10717 Beta virt. eigenvalues -- 5.12338 5.13996 5.16378 5.18082 5.18710 Beta virt. eigenvalues -- 5.19676 5.20697 5.21145 5.23714 5.25280 Beta virt. eigenvalues -- 5.27049 5.27620 5.30285 5.33389 5.35040 Beta virt. eigenvalues -- 5.39955 5.41545 5.43398 5.44329 5.46649 Beta virt. eigenvalues -- 5.47518 5.52833 5.53023 5.55662 5.57524 Beta virt. eigenvalues -- 5.59145 5.61537 5.64944 5.68007 5.70365 Beta virt. eigenvalues -- 5.73710 5.75123 5.76526 5.81841 5.84262 Beta virt. eigenvalues -- 5.89771 5.92573 5.93191 5.94814 5.97015 Beta virt. eigenvalues -- 6.00154 6.00873 6.01994 6.07440 6.08506 Beta virt. eigenvalues -- 6.11491 6.20391 6.20927 6.24879 6.26686 Beta virt. eigenvalues -- 6.29259 6.31651 6.33155 6.37838 6.41184 Beta virt. eigenvalues -- 6.44293 6.44657 6.50373 6.50683 6.52126 Beta virt. eigenvalues -- 6.55769 6.55967 6.57845 6.58335 6.64621 Beta virt. eigenvalues -- 6.66723 6.68724 6.70224 6.73343 6.74661 Beta virt. eigenvalues -- 6.79639 6.82418 6.83340 6.83796 6.89647 Beta virt. eigenvalues -- 6.92759 6.93790 6.99793 7.00889 7.03079 Beta virt. eigenvalues -- 7.03359 7.05547 7.10894 7.13719 7.17292 Beta virt. eigenvalues -- 7.18945 7.22225 7.26797 7.27356 7.32287 Beta virt. eigenvalues -- 7.36578 7.44168 7.51159 7.53216 7.61713 Beta virt. eigenvalues -- 7.74595 7.83873 7.86252 7.97579 8.22649 Beta virt. eigenvalues -- 8.33815 8.36173 13.50378 15.14418 15.49145 Beta virt. eigenvalues -- 15.68723 17.29890 17.57979 17.88154 18.02484 Beta virt. eigenvalues -- 19.12229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344870 0.331157 -0.009093 -0.022794 0.036408 0.018785 2 C 0.331157 6.408711 0.395232 0.490917 -0.267988 -0.209967 3 H -0.009093 0.395232 0.437412 -0.010176 -0.027883 -0.018113 4 H -0.022794 0.490917 -0.010176 0.412507 -0.066849 -0.057320 5 C 0.036408 -0.267988 -0.027883 -0.066849 5.996165 0.390186 6 H 0.018785 -0.209967 -0.018113 -0.057320 0.390186 0.690411 7 C -0.006789 -0.009268 -0.008051 -0.024818 -0.157245 -0.043999 8 H 0.011619 -0.078141 -0.058107 -0.001823 -0.158042 0.016546 9 C -0.006676 0.019246 0.014458 0.005943 0.110676 -0.025676 10 H -0.000090 0.008856 0.000789 0.001865 -0.035949 -0.046430 11 H -0.000159 0.004901 0.000813 -0.000036 -0.054965 0.015593 12 C 0.000796 -0.006612 -0.000757 -0.000103 -0.013989 -0.000336 13 H -0.000281 0.000070 0.000157 0.000231 0.007580 -0.000225 14 H 0.000233 0.000861 -0.000061 -0.000030 -0.001729 0.000566 15 H 0.000136 -0.000215 -0.000045 -0.000066 0.001113 -0.000420 16 O -0.003208 0.054685 0.030019 0.005637 -0.037405 -0.045785 17 O -0.004047 0.013064 0.008001 -0.001732 -0.152935 0.059195 18 O 0.010594 -0.031064 0.004668 -0.002114 0.034949 0.006094 19 O -0.005862 0.021763 -0.001490 0.001160 0.003920 0.011655 20 H 0.001704 0.000023 -0.000258 -0.000091 -0.004226 -0.003837 7 8 9 10 11 12 1 H -0.006789 0.011619 -0.006676 -0.000090 -0.000159 0.000796 2 C -0.009268 -0.078141 0.019246 0.008856 0.004901 -0.006612 3 H -0.008051 -0.058107 0.014458 0.000789 0.000813 -0.000757 4 H -0.024818 -0.001823 0.005943 0.001865 -0.000036 -0.000103 5 C -0.157245 -0.158042 0.110676 -0.035949 -0.054965 -0.013989 6 H -0.043999 0.016546 -0.025676 -0.046430 0.015593 -0.000336 7 C 6.046684 0.007308 -0.195736 -0.044417 -0.011902 0.047979 8 H 0.007308 1.057662 -0.208660 0.028913 0.003604 -0.018697 9 C -0.195736 -0.208660 6.123452 0.422866 0.362167 -0.086734 10 H -0.044417 0.028913 0.422866 0.558205 -0.065529 -0.015884 11 H -0.011902 0.003604 0.362167 -0.065529 0.514812 -0.103679 12 C 0.047979 -0.018697 -0.086734 -0.015884 -0.103679 6.041124 13 H 0.002119 -0.022139 0.029802 -0.003315 -0.013760 0.411227 14 H -0.022447 -0.012249 0.005807 -0.017089 0.005483 0.369480 15 H -0.004068 0.005785 -0.034768 0.014362 -0.014141 0.424882 16 O -0.043706 -0.001315 0.002429 -0.006174 -0.027731 0.006840 17 O 0.000612 -0.002199 -0.010765 -0.003281 0.010491 -0.001988 18 O -0.258785 0.038153 -0.000547 0.000415 -0.007062 0.005527 19 O -0.166570 0.000798 -0.019995 0.029310 -0.004573 0.005737 20 H 0.006529 0.003708 -0.003705 0.005091 0.003232 0.002319 13 14 15 16 17 18 1 H -0.000281 0.000233 0.000136 -0.003208 -0.004047 0.010594 2 C 0.000070 0.000861 -0.000215 0.054685 0.013064 -0.031064 3 H 0.000157 -0.000061 -0.000045 0.030019 0.008001 0.004668 4 H 0.000231 -0.000030 -0.000066 0.005637 -0.001732 -0.002114 5 C 0.007580 -0.001729 0.001113 -0.037405 -0.152935 0.034949 6 H -0.000225 0.000566 -0.000420 -0.045785 0.059195 0.006094 7 C 0.002119 -0.022447 -0.004068 -0.043706 0.000612 -0.258785 8 H -0.022139 -0.012249 0.005785 -0.001315 -0.002199 0.038153 9 C 0.029802 0.005807 -0.034768 0.002429 -0.010765 -0.000547 10 H -0.003315 -0.017089 0.014362 -0.006174 -0.003281 0.000415 11 H -0.013760 0.005483 -0.014141 -0.027731 0.010491 -0.007062 12 C 0.411227 0.369480 0.424882 0.006840 -0.001988 0.005527 13 H 0.365439 0.011907 -0.005227 0.000905 0.000098 -0.004165 14 H 0.011907 0.358019 -0.015604 0.000767 -0.000166 0.009133 15 H -0.005227 -0.015604 0.365397 0.000025 -0.000067 -0.000410 16 O 0.000905 0.000767 0.000025 8.588887 -0.299425 0.004939 17 O 0.000098 -0.000166 -0.000067 -0.299425 8.792782 -0.000575 18 O -0.004165 0.009133 -0.000410 0.004939 -0.000575 8.914141 19 O 0.000062 0.004652 0.002153 0.007727 0.000861 -0.222619 20 H -0.001173 0.004657 0.000010 -0.000990 -0.000036 0.022442 19 20 1 H -0.005862 0.001704 2 C 0.021763 0.000023 3 H -0.001490 -0.000258 4 H 0.001160 -0.000091 5 C 0.003920 -0.004226 6 H 0.011655 -0.003837 7 C -0.166570 0.006529 8 H 0.000798 0.003708 9 C -0.019995 -0.003705 10 H 0.029310 0.005091 11 H -0.004573 0.003232 12 C 0.005737 0.002319 13 H 0.000062 -0.001173 14 H 0.004652 0.004657 15 H 0.002153 0.000010 16 O 0.007727 -0.000990 17 O 0.000861 -0.000036 18 O -0.222619 0.022442 19 O 8.499007 0.137045 20 H 0.137045 0.696748 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001683 0.010178 0.001889 0.002552 -0.010461 -0.002500 2 C 0.010178 -0.024398 -0.010590 -0.013024 0.029442 0.020877 3 H 0.001889 -0.010590 -0.000446 -0.002394 0.008284 0.002365 4 H 0.002552 -0.013024 -0.002394 -0.007090 0.015982 0.005100 5 C -0.010461 0.029442 0.008284 0.015982 -0.025820 -0.005265 6 H -0.002500 0.020877 0.002365 0.005100 -0.005265 -0.008757 7 C 0.000085 0.006107 0.002386 -0.000573 -0.028804 -0.006682 8 H -0.000442 0.010861 0.000723 0.000886 -0.003003 -0.001407 9 C -0.000129 -0.003659 -0.000473 0.000037 0.001467 0.000159 10 H 0.000102 -0.000977 -0.000108 -0.000190 -0.003791 0.001004 11 H -0.000093 -0.000497 -0.000088 0.000047 0.008486 0.001924 12 C 0.000058 0.000810 0.000255 0.000026 -0.006688 -0.001004 13 H 0.000032 -0.000095 -0.000013 -0.000037 -0.000471 0.000044 14 H 0.000027 -0.000052 0.000002 -0.000006 -0.001583 -0.000020 15 H -0.000014 0.000074 0.000018 0.000016 0.000453 -0.000069 16 O 0.001616 -0.022980 0.000426 -0.008113 0.018449 -0.008490 17 O 0.000156 0.004935 -0.002085 0.003372 -0.005292 0.001561 18 O 0.000034 -0.001432 -0.000110 -0.000171 0.001282 0.000694 19 O -0.000035 0.000832 0.000095 0.000053 -0.000431 -0.000361 20 H 0.000019 -0.000259 -0.000032 -0.000028 0.000238 0.000173 7 8 9 10 11 12 1 H 0.000085 -0.000442 -0.000129 0.000102 -0.000093 0.000058 2 C 0.006107 0.010861 -0.003659 -0.000977 -0.000497 0.000810 3 H 0.002386 0.000723 -0.000473 -0.000108 -0.000088 0.000255 4 H -0.000573 0.000886 0.000037 -0.000190 0.000047 0.000026 5 C -0.028804 -0.003003 0.001467 -0.003791 0.008486 -0.006688 6 H -0.006682 -0.001407 0.000159 0.001004 0.001924 -0.001004 7 C 0.037163 -0.009335 -0.002374 0.004205 -0.012751 0.005381 8 H -0.009335 0.006649 0.002038 0.000918 0.005637 -0.009021 9 C -0.002374 0.002038 0.010061 -0.002123 0.004886 -0.010662 10 H 0.004205 0.000918 -0.002123 0.001397 -0.003009 0.000625 11 H -0.012751 0.005637 0.004886 -0.003009 0.020343 -0.013372 12 C 0.005381 -0.009021 -0.010662 0.000625 -0.013372 0.025557 13 H -0.000227 -0.000522 -0.000694 0.000128 -0.001442 0.002164 14 H -0.000012 -0.000771 -0.002786 -0.000231 -0.001813 0.005517 15 H 0.000778 -0.000177 0.000577 -0.000021 0.000718 -0.002286 16 O 0.012410 -0.003772 0.005826 0.003558 -0.012408 0.003215 17 O 0.001379 0.000738 -0.003363 -0.000402 0.003209 -0.001023 18 O 0.001801 -0.001092 -0.000623 -0.000801 0.000217 0.000678 19 O -0.000771 0.000189 0.000351 0.000270 0.000142 -0.000474 20 H 0.000132 0.000081 -0.000233 -0.000139 0.000079 0.000018 13 14 15 16 17 18 1 H 0.000032 0.000027 -0.000014 0.001616 0.000156 0.000034 2 C -0.000095 -0.000052 0.000074 -0.022980 0.004935 -0.001432 3 H -0.000013 0.000002 0.000018 0.000426 -0.002085 -0.000110 4 H -0.000037 -0.000006 0.000016 -0.008113 0.003372 -0.000171 5 C -0.000471 -0.001583 0.000453 0.018449 -0.005292 0.001282 6 H 0.000044 -0.000020 -0.000069 -0.008490 0.001561 0.000694 7 C -0.000227 -0.000012 0.000778 0.012410 0.001379 0.001801 8 H -0.000522 -0.000771 -0.000177 -0.003772 0.000738 -0.001092 9 C -0.000694 -0.002786 0.000577 0.005826 -0.003363 -0.000623 10 H 0.000128 -0.000231 -0.000021 0.003558 -0.000402 -0.000801 11 H -0.001442 -0.001813 0.000718 -0.012408 0.003209 0.000217 12 C 0.002164 0.005517 -0.002286 0.003215 -0.001023 0.000678 13 H 0.000367 0.000519 -0.000082 0.000203 0.000006 0.000049 14 H 0.000519 0.001575 -0.000600 0.000487 -0.000121 -0.000007 15 H -0.000082 -0.000600 0.000588 -0.000090 -0.000035 0.000027 16 O 0.000203 0.000487 -0.000090 0.454737 -0.158114 0.000234 17 O 0.000006 -0.000121 -0.000035 -0.158114 0.864829 -0.000061 18 O 0.000049 -0.000007 0.000027 0.000234 -0.000061 -0.001513 19 O -0.000025 -0.000069 0.000014 -0.000051 0.000027 0.000107 20 H -0.000015 -0.000041 0.000006 -0.000006 0.000024 -0.000099 19 20 1 H -0.000035 0.000019 2 C 0.000832 -0.000259 3 H 0.000095 -0.000032 4 H 0.000053 -0.000028 5 C -0.000431 0.000238 6 H -0.000361 0.000173 7 C -0.000771 0.000132 8 H 0.000189 0.000081 9 C 0.000351 -0.000233 10 H 0.000270 -0.000139 11 H 0.000142 0.000079 12 C -0.000474 0.000018 13 H -0.000025 -0.000015 14 H -0.000069 -0.000041 15 H 0.000014 0.000006 16 O -0.000051 -0.000006 17 O 0.000027 0.000024 18 O 0.000107 -0.000099 19 O 0.000061 0.000086 20 H 0.000086 0.000025 Mulliken charges and spin densities: 1 2 1 H 0.302699 0.001390 2 C -1.146227 0.006153 3 H 0.242484 0.000103 4 H 0.269694 -0.003554 5 C 0.398209 -0.007526 6 H 0.243077 -0.000653 7 C 0.886570 0.010298 8 H 0.387277 -0.000823 9 C -0.503585 -0.001717 10 H 0.167484 0.000416 11 H 0.382441 0.000215 12 C -1.067132 -0.000228 13 H 0.220689 -0.000112 14 H 0.297810 0.000014 15 H 0.261168 -0.000106 16 O -0.237120 0.287137 17 O -0.407887 0.709740 18 O -0.523716 -0.000787 19 O -0.304742 0.000010 20 H 0.130808 0.000028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.331350 0.004092 5 C 0.641286 -0.008179 7 C 1.273847 0.009476 9 C 0.046340 -0.001086 12 C -0.287465 -0.000432 16 O -0.237120 0.287137 17 O -0.407887 0.709740 18 O -0.523716 -0.000787 19 O -0.173934 0.000039 Electronic spatial extent (au): = 1411.2290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8280 Y= 0.2737 Z= -0.1990 Tot= 2.8482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4774 YY= -57.7379 ZZ= -53.4488 XY= -5.0346 XZ= -3.8503 YZ= -1.0315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5894 YY= -1.8499 ZZ= 2.4392 XY= -5.0346 XZ= -3.8503 YZ= -1.0315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9862 YYY= 0.0111 ZZZ= -1.5913 XYY= 3.0897 XXY= 19.7864 XXZ= -6.0020 XZZ= 0.6600 YZZ= 0.8852 YYZ= -2.1779 XYZ= -3.5362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.4472 YYYY= -555.5438 ZZZZ= -150.8890 XXXY= 22.7359 XXXZ= -34.0909 YYYX= 18.5986 YYYZ= -1.3855 ZZZX= -4.6822 ZZZY= -5.5119 XXYY= -267.8492 XXZZ= -197.8969 YYZZ= -118.5127 XXYZ= -13.8253 YYXZ= -7.0036 ZZXY= 11.5663 N-N= 5.045717155796D+02 E-N=-2.175954788052D+03 KE= 4.950158359459D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.10838 0.03867 0.03615 2 C(13) 0.00604 6.79063 2.42307 2.26511 3 H(1) -0.00016 -0.72842 -0.25992 -0.24298 4 H(1) -0.00031 -1.36994 -0.48883 -0.45696 5 C(13) -0.01006 -11.30788 -4.03493 -3.77190 6 H(1) 0.00252 11.28555 4.02697 3.76445 7 C(13) 0.00044 0.49841 0.17785 0.16625 8 H(1) -0.00012 -0.53823 -0.19205 -0.17953 9 C(13) 0.00017 0.18687 0.06668 0.06233 10 H(1) 0.00011 0.50578 0.18047 0.16871 11 H(1) 0.00019 0.85184 0.30396 0.28414 12 C(13) -0.00004 -0.04912 -0.01753 -0.01639 13 H(1) 0.00002 0.06850 0.02444 0.02285 14 H(1) 0.00006 0.28492 0.10167 0.09504 15 H(1) 0.00001 0.02405 0.00858 0.00802 16 O(17) 0.04010 -24.30993 -8.67439 -8.10892 17 O(17) 0.03939 -23.88010 -8.52101 -7.96555 18 O(17) -0.00025 0.15133 0.05400 0.05048 19 O(17) 0.00013 -0.07742 -0.02762 -0.02582 20 H(1) 0.00000 0.00243 0.00087 0.00081 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001413 0.005037 -0.003624 2 Atom -0.004808 0.020061 -0.015253 3 Atom -0.004749 0.003819 0.000930 4 Atom -0.005623 0.013263 -0.007640 5 Atom 0.002537 0.008900 -0.011437 6 Atom 0.002130 0.002215 -0.004345 7 Atom 0.008061 -0.003943 -0.004118 8 Atom 0.005013 -0.003895 -0.001118 9 Atom 0.007017 -0.002821 -0.004196 10 Atom 0.004208 -0.002738 -0.001470 11 Atom 0.009136 -0.003481 -0.005654 12 Atom 0.002513 -0.001266 -0.001248 13 Atom 0.001905 -0.001076 -0.000829 14 Atom 0.001683 -0.000840 -0.000843 15 Atom 0.001646 -0.000752 -0.000894 16 Atom -0.154314 -0.109975 0.264289 17 Atom -0.288492 -0.197466 0.485958 18 Atom -0.000498 0.000838 -0.000339 19 Atom 0.001047 0.000008 -0.001055 20 Atom 0.001143 -0.000256 -0.000887 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003200 -0.000252 0.000157 2 Atom -0.011512 -0.001274 0.006642 3 Atom 0.001802 0.001037 0.006527 4 Atom -0.000683 0.001240 0.003091 5 Atom 0.011742 -0.000141 -0.001816 6 Atom 0.011550 -0.006995 -0.008893 7 Atom 0.005707 0.004196 0.000813 8 Atom 0.002713 0.005592 0.001907 9 Atom 0.001307 -0.001267 -0.000803 10 Atom 0.000466 -0.002322 -0.000178 11 Atom -0.005105 -0.001088 0.000708 12 Atom -0.000293 0.000346 0.000009 13 Atom -0.000532 0.000987 -0.000157 14 Atom 0.000213 0.000204 0.000020 15 Atom -0.000611 -0.000049 0.000019 16 Atom -0.649173 -0.882085 0.856789 17 Atom -1.271109 -1.584713 1.600807 18 Atom 0.000686 -0.000336 0.000452 19 Atom 0.002015 -0.000542 -0.000665 20 Atom 0.001172 -0.000381 -0.000218 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.981 -0.707 -0.661 0.2627 -0.1132 0.9582 1 H(1) Bbb -0.0026 -1.411 -0.503 -0.471 0.8866 -0.3636 -0.2860 Bcc 0.0064 3.391 1.210 1.131 0.3808 0.9247 0.0049 Baa -0.0165 -2.220 -0.792 -0.740 -0.0978 -0.2074 0.9734 2 C(13) Bbb -0.0091 -1.223 -0.436 -0.408 0.9298 0.3296 0.1636 Bcc 0.0257 3.443 1.228 1.148 -0.3548 0.9210 0.1606 Baa -0.0052 -2.756 -0.983 -0.919 0.9284 -0.3216 0.1863 3 H(1) Bbb -0.0042 -2.238 -0.798 -0.746 -0.3425 -0.5459 0.7647 Bcc 0.0094 4.993 1.782 1.666 0.1442 0.7737 0.6169 Baa -0.0087 -4.624 -1.650 -1.543 -0.4004 -0.1401 0.9056 4 H(1) Bbb -0.0051 -2.698 -0.963 -0.900 0.9160 -0.0333 0.3998 Bcc 0.0137 7.322 2.613 2.442 -0.0258 0.9896 0.1417 Baa -0.0117 -1.570 -0.560 -0.524 -0.1162 0.1527 0.9814 5 C(13) Bbb -0.0063 -0.840 -0.300 -0.280 0.7876 -0.5879 0.1847 Bcc 0.0180 2.410 0.860 0.804 0.6051 0.7944 -0.0520 Baa -0.0108 -5.743 -2.049 -1.916 -0.2417 0.6856 0.6867 6 H(1) Bbb -0.0084 -4.458 -1.591 -1.487 0.7449 -0.3225 0.5841 Bcc 0.0191 10.201 3.640 3.403 0.6219 0.6526 -0.4328 Baa -0.0067 -0.893 -0.319 -0.298 -0.4324 0.7701 0.4689 7 C(13) Bbb -0.0048 -0.647 -0.231 -0.216 -0.0378 -0.5351 0.8439 Bcc 0.0115 1.540 0.549 0.514 0.9009 0.3472 0.2605 Baa -0.0049 -2.600 -0.928 -0.867 0.0687 0.8445 -0.5311 8 H(1) Bbb -0.0043 -2.288 -0.817 -0.763 -0.5509 0.4760 0.6855 Bcc 0.0092 4.889 1.744 1.631 0.8317 0.2455 0.4980 Baa -0.0046 -0.618 -0.220 -0.206 0.0588 0.3743 0.9254 9 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.1695 0.9173 -0.3603 Bcc 0.0073 0.986 0.352 0.329 0.9838 0.1357 -0.1174 Baa -0.0028 -1.478 -0.527 -0.493 -0.0525 0.9977 0.0426 10 H(1) Bbb -0.0023 -1.226 -0.438 -0.409 0.3374 -0.0224 0.9411 Bcc 0.0051 2.704 0.965 0.902 0.9399 0.0638 -0.3354 Baa -0.0059 -3.148 -1.123 -1.050 -0.0851 -0.4411 0.8934 11 H(1) Bbb -0.0051 -2.741 -0.978 -0.914 0.3317 0.8330 0.4429 Bcc 0.0110 5.889 2.101 1.964 0.9395 -0.3340 -0.0754 Baa -0.0013 -0.177 -0.063 -0.059 0.1162 0.7465 -0.6552 12 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.0174 0.6611 0.7501 Bcc 0.0026 0.344 0.123 0.115 0.9931 -0.0757 0.0898 Baa -0.0012 -0.626 -0.223 -0.209 0.2790 0.8730 -0.4000 13 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 -0.2000 0.4602 0.8650 Bcc 0.0023 1.235 0.441 0.412 0.9393 -0.1613 0.3030 Baa -0.0009 -0.460 -0.164 -0.153 -0.0068 -0.6475 0.7620 14 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.1153 0.7574 0.6426 Bcc 0.0017 0.916 0.327 0.306 0.9933 0.0835 0.0798 Baa -0.0009 -0.483 -0.172 -0.161 0.1731 0.7718 -0.6119 15 H(1) Bbb -0.0009 -0.475 -0.169 -0.158 0.1579 0.5915 0.7907 Bcc 0.0018 0.957 0.342 0.319 0.9722 -0.2335 -0.0195 Baa -0.8560 61.939 22.101 20.661 0.6930 -0.1943 0.6943 16 O(17) Bbb -0.7707 55.769 19.900 18.603 0.4956 0.8278 -0.2629 Bcc 1.6267 -117.708 -42.001 -39.263 -0.5236 0.5263 0.6700 Baa -1.5348 111.058 39.628 37.045 0.8402 0.1910 0.5076 17 O(17) Bbb -1.4914 107.914 38.506 35.996 0.1451 0.8226 -0.5497 Bcc 3.0262 -218.972 -78.135 -73.041 -0.5225 0.5355 0.6635 Baa -0.0011 0.080 0.029 0.027 0.7391 -0.3881 0.5506 18 O(17) Bbb -0.0001 0.006 0.002 0.002 -0.5842 0.0377 0.8107 Bcc 0.0012 -0.086 -0.031 -0.029 0.3354 0.9209 0.1989 Baa -0.0016 0.119 0.042 0.040 -0.4907 0.7663 0.4147 19 O(17) Bbb -0.0011 0.083 0.030 0.028 0.4144 -0.2134 0.8847 Bcc 0.0028 -0.202 -0.072 -0.067 0.7665 0.6059 -0.2128 Baa -0.0010 -0.510 -0.182 -0.170 0.1145 0.1155 0.9867 20 H(1) Bbb -0.0009 -0.491 -0.175 -0.164 -0.4993 0.8654 -0.0434 Bcc 0.0019 1.002 0.357 0.334 0.8588 0.4876 -0.1568 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.1203401 934,2.3543675524,-0.2288508388\C,1.6441723896,1.4433031479,-0.50849594 98\H,1.6453925383,1.3633658606,-1.595693169\H,2.671316454,1.5031843917 ,-0.1534063285\C,0.9624233972,0.2491405382,0.1170744023\H,0.9510780991 ,0.325562508,1.2033967013\C,-0.4438366893,-0.0291752834,-0.4230371832\ H,-0.3516820162,-0.30868289,-1.4775207369\C,-1.1684231574,-1.128993913 2,0.3386507476\H,-1.2757394916,-0.8210276499,1.3806810441\H,-0.5259030 585,-2.0100731837,0.3421132607\C,-2.5245254123,-1.4749262963,-0.260494 4369\H,-2.4204964343,-1.824318591,-1.2887170388\H,-3.1880801036,-0.609 9547451,-0.2758483277\H,-3.0119165179,-2.2626423058,0.312317757\O,1.71 34012037,-0.9601944532,-0.1999996911\O,2.7821798375,-1.0799443669,0.53 01046379\O,-1.1952183693,1.1721927397,-0.5156671403\O,-1.3389497628,1. 7213037458,0.7946176194\H,-2.2726120998,1.5654391941,0.9675456709\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8626727\S2=0.754595\S2-1=0.\S2 A=0.750014\RMSD=4.978e-09\RMSF=1.673e-05\Dipole=-1.1132155,0.1072858,0 .0699646\Quadrupole=-0.4178009,-1.3319048,1.7497057,3.6838451,-2.94825 24,0.8436811\PG=C01 [X(C5H11O4)]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 2 days 8 hours 9 minutes 18.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:47:17 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.1203401934,2.3543675524,-0.2288508388 C,0,1.6441723896,1.4433031479,-0.5084959498 H,0,1.6453925383,1.3633658606,-1.595693169 H,0,2.671316454,1.5031843917,-0.1534063285 C,0,0.9624233972,0.2491405382,0.1170744023 H,0,0.9510780991,0.325562508,1.2033967013 C,0,-0.4438366893,-0.0291752834,-0.4230371832 H,0,-0.3516820162,-0.30868289,-1.4775207369 C,0,-1.1684231574,-1.1289939132,0.3386507476 H,0,-1.2757394916,-0.8210276499,1.3806810441 H,0,-0.5259030585,-2.0100731837,0.3421132607 C,0,-2.5245254123,-1.4749262963,-0.2604944369 H,0,-2.4204964343,-1.824318591,-1.2887170388 H,0,-3.1880801036,-0.6099547451,-0.2758483277 H,0,-3.0119165179,-2.2626423058,0.312317757 O,0,1.7134012037,-0.9601944532,-0.1999996911 O,0,2.7821798375,-1.0799443669,0.5301046379 O,0,-1.1952183693,1.1721927397,-0.5156671403 O,0,-1.3389497628,1.7213037458,0.7946176194 H,0,-2.2726120998,1.5654391941,0.9675456709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5107 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5319 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4584 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5214 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.42 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5224 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0909 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2999 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5677 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9402 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7779 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1679 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8256 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.528 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.2408 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.3233 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 109.455 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.7856 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2848 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.2047 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9814 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.0794 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.7953 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7391 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 101.4029 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 113.0933 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.7053 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.7609 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0455 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4258 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.6177 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0296 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0244 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.5555 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.8543 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3883 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8632 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9897 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.1886 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.5867 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.5534 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.6712 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.7357 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -176.8242 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.593 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.1861 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 63.254 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.9005 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.6925 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -57.2524 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 65.2999 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -173.0809 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -44.9187 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -168.0571 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -46.4379 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 81.7243 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -54.1362 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 67.483 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -164.3549 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 77.3345 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -42.8957 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -159.9807 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 60.9424 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -54.0144 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -175.8244 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -178.4329 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 66.6103 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -55.1997 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -66.0156 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 179.0276 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 57.2176 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) -62.1352 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -176.5579 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) 66.0194 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.2515 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.4886 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.8755 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.5797 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.6802 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.7067 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.2745 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.9854 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.5985 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -108.901 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.120340 2.354368 -0.228851 2 6 0 1.644172 1.443303 -0.508496 3 1 0 1.645393 1.363366 -1.595693 4 1 0 2.671316 1.503184 -0.153406 5 6 0 0.962423 0.249141 0.117074 6 1 0 0.951078 0.325563 1.203397 7 6 0 -0.443837 -0.029175 -0.423037 8 1 0 -0.351682 -0.308683 -1.477521 9 6 0 -1.168423 -1.128994 0.338651 10 1 0 -1.275739 -0.821028 1.380681 11 1 0 -0.525903 -2.010073 0.342113 12 6 0 -2.524525 -1.474926 -0.260494 13 1 0 -2.420496 -1.824319 -1.288717 14 1 0 -3.188080 -0.609955 -0.275848 15 1 0 -3.011917 -2.262642 0.312318 16 8 0 1.713401 -0.960194 -0.200000 17 8 0 2.782180 -1.079944 0.530105 18 8 0 -1.195218 1.172193 -0.515667 19 8 0 -1.338950 1.721304 0.794618 20 1 0 -2.272612 1.565439 0.967546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087492 0.000000 3 H 1.768056 1.090133 0.000000 4 H 1.770800 1.088439 1.775461 0.000000 5 C 2.139295 1.510677 2.154418 2.136844 0.000000 6 H 2.489183 2.158773 3.064965 2.487354 1.089066 7 C 2.857557 2.556419 2.771132 3.482098 1.531910 8 H 3.289052 2.826995 2.607301 3.764925 2.140274 9 C 4.206460 3.904493 4.227423 4.681248 2.547324 10 H 4.291262 4.149948 4.707801 4.830594 2.784122 11 H 4.699411 4.166362 4.455301 4.776058 2.714738 12 C 5.286732 5.094665 5.217938 5.989773 3.908168 13 H 5.578733 5.273294 5.175618 6.187711 4.209469 14 H 5.229904 5.255536 5.385020 6.229998 4.256655 15 H 6.219742 6.007240 6.203142 6.833556 4.705587 16 O 3.367325 2.424204 2.711368 2.643484 1.458422 17 O 3.890016 2.956439 3.432356 2.674328 2.290977 18 O 2.615648 2.852313 3.045008 3.897548 2.430598 19 O 2.737949 3.267171 3.840313 4.126568 2.814720 20 H 3.683191 4.187459 4.686341 5.069797 3.594635 6 7 8 9 10 6 H 0.000000 7 C 2.171846 0.000000 8 H 3.047420 1.094784 0.000000 9 C 2.712159 1.521445 2.153707 0.000000 10 H 2.510939 2.138339 3.047244 1.091873 0.000000 11 H 2.894560 2.125123 2.497228 1.090479 1.747772 12 C 4.179062 2.538874 2.750005 1.522385 2.163448 13 H 4.711702 2.806978 2.571535 2.167831 3.072905 14 H 4.493995 2.808886 3.095147 2.173942 2.538836 15 H 4.816446 3.481976 3.754774 2.164329 2.496791 16 O 2.050324 2.360131 2.514179 2.936588 3.384211 17 O 2.404518 3.524170 3.800854 3.955544 4.154182 18 O 2.877247 1.420014 1.956964 2.454799 2.752371 19 O 2.712825 2.312593 3.202836 2.891571 2.609773 20 H 3.461950 2.796594 3.630517 2.979045 2.619095 11 12 13 14 15 11 H 0.000000 12 C 2.154996 0.000000 13 H 2.506710 1.090935 0.000000 14 H 3.070732 1.090283 1.757773 0.000000 15 H 2.498988 1.089110 1.762163 1.763051 0.000000 16 O 2.531919 4.269500 4.361322 4.914564 4.928232 17 O 3.441496 5.379794 5.561479 6.042719 5.917580 18 O 3.363122 2.973114 3.328362 2.684224 3.972914 19 O 3.845644 3.568576 4.252231 3.162269 4.347788 20 H 4.028206 3.288672 4.074684 2.667667 3.953492 16 17 18 19 20 16 O 0.000000 17 O 1.299877 0.000000 18 O 3.620330 4.688865 0.000000 19 O 4.182887 4.990057 1.427945 0.000000 20 H 4.861100 5.721917 1.874924 0.962249 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.125096 2.350195 0.184751 2 6 0 -1.645802 1.443883 0.484923 3 1 0 -1.640800 1.385013 1.573453 4 1 0 -2.675018 1.495239 0.134529 5 6 0 -0.965533 0.238918 -0.121244 6 1 0 -0.960398 0.294307 -1.208888 7 6 0 0.444201 -0.026644 0.416229 8 1 0 0.358426 -0.285825 1.476427 9 6 0 1.166384 -1.139850 -0.328095 10 1 0 1.267341 -0.851950 -1.376479 11 1 0 0.525356 -2.021854 -0.310886 12 6 0 2.526406 -1.471952 0.269990 13 1 0 2.428729 -1.801532 1.305352 14 1 0 3.188562 -0.605788 0.264863 15 1 0 3.011924 -2.269835 -0.290203 16 8 0 -1.712663 -0.965246 0.223402 17 8 0 -2.785306 -1.100816 -0.498220 18 8 0 1.194042 1.177489 0.481356 19 8 0 1.329501 1.701352 -0.840100 20 1 0 2.262445 1.543656 -1.015232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1772382 1.1341689 0.8402369 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 504.5839872710 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 = 504.5717155796 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862672728 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10294118D+03 **** Warning!!: The largest beta MO coefficient is 0.10521515D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.15D+01 1.31D+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= 6.94D+00 3.21D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-01 1.55D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-02 1.31D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.18D-04 1.13D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-06 1.58D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.15D-08 1.20D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-10 9.86D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-12 6.94D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.25D-14 9.72D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 3.03D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-15 2.56D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-15 3.06D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-15 3.65D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-15 3.42D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-15 4.13D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-15 2.91D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 9.79D-16 2.14D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 4.48D-15 4.14D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-15 2.02D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-15 2.14D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 7.47D-15 5.13D-09. 2 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.56D-15 Solved reduced A of dimension 503 with 63 vectors. Isotropic polarizability for W= 0.000000 82.86 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 -- -19.37458 -19.32856 -19.32431 -19.32290 -10.35832 Alpha occ. eigenvalues -- -10.35668 -10.29545 -10.28567 -10.28437 -1.30962 Alpha occ. eigenvalues -- -1.25156 -1.04026 -0.99075 -0.89181 -0.85679 Alpha occ. eigenvalues -- -0.79280 -0.71618 -0.70564 -0.64004 -0.63013 Alpha occ. eigenvalues -- -0.60377 -0.57892 -0.57770 -0.56479 -0.53281 Alpha occ. eigenvalues -- -0.51965 -0.50522 -0.49276 -0.48212 -0.45822 Alpha occ. eigenvalues -- -0.44698 -0.44046 -0.43453 -0.40236 -0.37525 Alpha occ. eigenvalues -- -0.36639 -0.36215 Alpha virt. eigenvalues -- 0.02511 0.03576 0.03733 0.04237 0.05173 Alpha virt. eigenvalues -- 0.05586 0.05962 0.06428 0.06953 0.07875 Alpha virt. eigenvalues -- 0.08009 0.08605 0.10413 0.10823 0.11059 Alpha virt. eigenvalues -- 0.11563 0.11676 0.12908 0.12966 0.13302 Alpha virt. eigenvalues -- 0.13577 0.13842 0.14202 0.14880 0.15002 Alpha virt. eigenvalues -- 0.15708 0.16122 0.16375 0.16846 0.18186 Alpha virt. eigenvalues -- 0.18485 0.18857 0.19796 0.20282 0.20596 Alpha virt. eigenvalues -- 0.20946 0.21736 0.22336 0.22620 0.23062 Alpha virt. eigenvalues -- 0.23909 0.24174 0.24543 0.24711 0.25224 Alpha virt. eigenvalues -- 0.25581 0.25643 0.26203 0.26992 0.27611 Alpha virt. eigenvalues -- 0.28211 0.29189 0.29998 0.30608 0.30792 Alpha virt. eigenvalues -- 0.31061 0.31744 0.32119 0.32866 0.33377 Alpha virt. eigenvalues -- 0.33822 0.34275 0.34551 0.35180 0.35334 Alpha virt. eigenvalues -- 0.35914 0.36192 0.37295 0.37586 0.38031 Alpha virt. eigenvalues -- 0.38532 0.38863 0.38993 0.39501 0.39996 Alpha virt. eigenvalues -- 0.40236 0.40916 0.41431 0.41752 0.42341 Alpha virt. eigenvalues -- 0.43140 0.43288 0.43628 0.44134 0.45090 Alpha virt. eigenvalues -- 0.45293 0.45493 0.46160 0.46909 0.47393 Alpha virt. eigenvalues -- 0.47963 0.48374 0.49028 0.49574 0.50460 Alpha virt. eigenvalues -- 0.50593 0.50983 0.51515 0.52353 0.52699 Alpha virt. eigenvalues -- 0.52883 0.53201 0.53992 0.54734 0.54827 Alpha virt. eigenvalues -- 0.55499 0.56683 0.57023 0.57434 0.58402 Alpha virt. eigenvalues -- 0.59138 0.59726 0.60030 0.60500 0.60967 Alpha virt. eigenvalues -- 0.61708 0.62496 0.62884 0.64131 0.65313 Alpha virt. eigenvalues -- 0.65766 0.66532 0.67608 0.67656 0.70076 Alpha virt. eigenvalues -- 0.70106 0.71382 0.71923 0.72842 0.73276 Alpha virt. eigenvalues -- 0.73831 0.74069 0.74943 0.75188 0.76388 Alpha virt. eigenvalues -- 0.76690 0.76816 0.77856 0.78691 0.79380 Alpha virt. eigenvalues -- 0.80197 0.80870 0.81578 0.82029 0.82584 Alpha virt. eigenvalues -- 0.83302 0.84236 0.84537 0.85272 0.85852 Alpha virt. eigenvalues -- 0.86380 0.86873 0.87095 0.88069 0.88465 Alpha virt. eigenvalues -- 0.89095 0.89603 0.90460 0.91351 0.91865 Alpha virt. eigenvalues -- 0.92498 0.93002 0.93292 0.94061 0.94795 Alpha virt. eigenvalues -- 0.95433 0.96193 0.96943 0.97714 0.97907 Alpha virt. eigenvalues -- 0.98217 0.99345 0.99908 1.00835 1.01396 Alpha virt. eigenvalues -- 1.01771 1.02706 1.03576 1.03674 1.04554 Alpha virt. eigenvalues -- 1.05614 1.05969 1.06481 1.06907 1.07949 Alpha virt. eigenvalues -- 1.08815 1.08953 1.09330 1.10146 1.10560 Alpha virt. eigenvalues -- 1.11134 1.12228 1.12633 1.13849 1.14527 Alpha virt. eigenvalues -- 1.15542 1.15960 1.16662 1.17949 1.18424 Alpha virt. eigenvalues -- 1.18988 1.19956 1.20162 1.20517 1.21742 Alpha virt. eigenvalues -- 1.22604 1.23589 1.24471 1.24905 1.25686 Alpha virt. eigenvalues -- 1.27122 1.27444 1.28344 1.29336 1.29543 Alpha virt. eigenvalues -- 1.30870 1.31451 1.32720 1.34044 1.35016 Alpha virt. eigenvalues -- 1.35269 1.35971 1.36715 1.37263 1.38431 Alpha virt. eigenvalues -- 1.39098 1.39216 1.40328 1.41339 1.42223 Alpha virt. eigenvalues -- 1.42757 1.43538 1.44997 1.45061 1.45653 Alpha virt. eigenvalues -- 1.46236 1.46943 1.48228 1.48524 1.49102 Alpha virt. eigenvalues -- 1.50949 1.51307 1.51711 1.52787 1.53146 Alpha virt. eigenvalues -- 1.54609 1.56145 1.56668 1.58006 1.58218 Alpha virt. eigenvalues -- 1.58972 1.59823 1.60294 1.60766 1.61224 Alpha virt. eigenvalues -- 1.61931 1.62552 1.62972 1.63846 1.65222 Alpha virt. eigenvalues -- 1.65679 1.66199 1.67327 1.67812 1.68358 Alpha virt. eigenvalues -- 1.68757 1.69466 1.70789 1.72515 1.72676 Alpha virt. eigenvalues -- 1.73029 1.74324 1.75239 1.75779 1.76375 Alpha virt. eigenvalues -- 1.77408 1.78044 1.79792 1.80409 1.81496 Alpha virt. eigenvalues -- 1.81868 1.82466 1.83446 1.84550 1.85717 Alpha virt. eigenvalues -- 1.85817 1.86710 1.87975 1.89179 1.90494 Alpha virt. eigenvalues -- 1.90809 1.91019 1.92385 1.94312 1.94908 Alpha virt. eigenvalues -- 1.95791 1.96845 1.98103 1.99871 2.00596 Alpha virt. eigenvalues -- 2.01897 2.02498 2.03916 2.04847 2.05906 Alpha virt. eigenvalues -- 2.06374 2.07291 2.09141 2.09595 2.09830 Alpha virt. eigenvalues -- 2.11175 2.12026 2.12691 2.14216 2.15006 Alpha virt. eigenvalues -- 2.15747 2.16779 2.17588 2.17867 2.19138 Alpha virt. eigenvalues -- 2.20841 2.21572 2.21998 2.23850 2.24059 Alpha virt. eigenvalues -- 2.24641 2.25414 2.27666 2.28137 2.29727 Alpha virt. eigenvalues -- 2.31157 2.31718 2.33061 2.34048 2.35317 Alpha virt. eigenvalues -- 2.36571 2.37807 2.39740 2.40268 2.42735 Alpha virt. eigenvalues -- 2.43602 2.44539 2.46580 2.47834 2.49198 Alpha virt. eigenvalues -- 2.50443 2.52377 2.53031 2.53967 2.55944 Alpha virt. eigenvalues -- 2.57483 2.60440 2.62118 2.63348 2.65662 Alpha virt. eigenvalues -- 2.66043 2.67732 2.69987 2.73272 2.74656 Alpha virt. eigenvalues -- 2.76534 2.77630 2.77973 2.80120 2.81552 Alpha virt. eigenvalues -- 2.82474 2.86198 2.87733 2.88963 2.91276 Alpha virt. eigenvalues -- 2.91783 2.92549 2.95876 2.98011 3.01585 Alpha virt. eigenvalues -- 3.03662 3.06336 3.07976 3.09015 3.09964 Alpha virt. eigenvalues -- 3.12090 3.14182 3.17308 3.18943 3.20846 Alpha virt. eigenvalues -- 3.22942 3.24441 3.25066 3.25900 3.27537 Alpha virt. eigenvalues -- 3.29586 3.30885 3.32197 3.32696 3.33693 Alpha virt. eigenvalues -- 3.35947 3.37141 3.39741 3.42973 3.43788 Alpha virt. eigenvalues -- 3.44590 3.45444 3.46030 3.47482 3.48392 Alpha virt. eigenvalues -- 3.49535 3.50915 3.51674 3.52325 3.55329 Alpha virt. eigenvalues -- 3.55863 3.57071 3.57353 3.58661 3.62339 Alpha virt. eigenvalues -- 3.64100 3.65215 3.65943 3.67421 3.67941 Alpha virt. eigenvalues -- 3.68883 3.69822 3.70107 3.72343 3.73319 Alpha virt. eigenvalues -- 3.74322 3.74512 3.76358 3.77126 3.77771 Alpha virt. eigenvalues -- 3.80702 3.81716 3.84490 3.85044 3.86837 Alpha virt. eigenvalues -- 3.88148 3.89288 3.91405 3.94026 3.95377 Alpha virt. eigenvalues -- 3.96219 3.96958 3.97657 3.98998 4.00701 Alpha virt. eigenvalues -- 4.02686 4.03467 4.04306 4.05947 4.07213 Alpha virt. eigenvalues -- 4.07718 4.09218 4.11741 4.12053 4.13221 Alpha virt. eigenvalues -- 4.13397 4.16577 4.16804 4.19382 4.20852 Alpha virt. eigenvalues -- 4.21230 4.24518 4.25312 4.25592 4.28312 Alpha virt. eigenvalues -- 4.30168 4.31308 4.33532 4.34432 4.35610 Alpha virt. eigenvalues -- 4.37460 4.38938 4.40353 4.41621 4.42219 Alpha virt. eigenvalues -- 4.42954 4.46404 4.47541 4.48463 4.51008 Alpha virt. eigenvalues -- 4.51482 4.53210 4.54427 4.55884 4.56908 Alpha virt. eigenvalues -- 4.58058 4.60709 4.61097 4.62250 4.62877 Alpha virt. eigenvalues -- 4.64165 4.64700 4.66852 4.67799 4.71063 Alpha virt. eigenvalues -- 4.72037 4.72618 4.73643 4.77911 4.79863 Alpha virt. eigenvalues -- 4.82077 4.83651 4.85204 4.87920 4.89414 Alpha virt. eigenvalues -- 4.91190 4.92310 4.94043 4.95986 4.96615 Alpha virt. eigenvalues -- 4.98863 5.01301 5.03032 5.04597 5.04801 Alpha virt. eigenvalues -- 5.05582 5.08771 5.09959 5.10701 5.12174 Alpha virt. eigenvalues -- 5.13940 5.16322 5.17984 5.18690 5.19622 Alpha virt. eigenvalues -- 5.20602 5.21096 5.23661 5.25232 5.27011 Alpha virt. eigenvalues -- 5.27551 5.30167 5.33278 5.35015 5.39914 Alpha virt. eigenvalues -- 5.41515 5.43362 5.44307 5.46608 5.47485 Alpha virt. eigenvalues -- 5.52796 5.52946 5.55630 5.57441 5.59101 Alpha virt. eigenvalues -- 5.61461 5.64887 5.67974 5.70267 5.73579 Alpha virt. eigenvalues -- 5.74538 5.76436 5.81295 5.84088 5.89628 Alpha virt. eigenvalues -- 5.92100 5.92645 5.94579 5.96429 5.99907 Alpha virt. eigenvalues -- 6.00300 6.01342 6.06588 6.08210 6.11257 Alpha virt. eigenvalues -- 6.19962 6.20351 6.21177 6.24958 6.26488 Alpha virt. eigenvalues -- 6.30062 6.32606 6.37530 6.40871 6.42555 Alpha virt. eigenvalues -- 6.44258 6.49302 6.50451 6.51531 6.55322 Alpha virt. eigenvalues -- 6.55866 6.56871 6.57369 6.63301 6.65246 Alpha virt. eigenvalues -- 6.67750 6.70081 6.71647 6.74278 6.77676 Alpha virt. eigenvalues -- 6.79021 6.79683 6.82453 6.89521 6.91463 Alpha virt. eigenvalues -- 6.93563 6.99050 6.99554 7.00648 7.02589 Alpha virt. eigenvalues -- 7.03733 7.10566 7.13534 7.15918 7.17060 Alpha virt. eigenvalues -- 7.19781 7.25661 7.26785 7.30343 7.35632 Alpha virt. eigenvalues -- 7.43253 7.48418 7.53142 7.61625 7.74553 Alpha virt. eigenvalues -- 7.83388 7.85764 7.96363 8.22646 8.32795 Alpha virt. eigenvalues -- 8.36167 13.47495 15.13311 15.49030 15.68543 Alpha virt. eigenvalues -- 17.29886 17.57966 17.88154 18.02464 19.12225 Beta occ. eigenvalues -- -19.36569 -19.32858 -19.32430 -19.30604 -10.35830 Beta occ. eigenvalues -- -10.35701 -10.29543 -10.28567 -10.28411 -1.28128 Beta occ. eigenvalues -- -1.25152 -1.03916 -0.96456 -0.88920 -0.84416 Beta occ. eigenvalues -- -0.79094 -0.71207 -0.70416 -0.63680 -0.62025 Beta occ. eigenvalues -- -0.57838 -0.57410 -0.56891 -0.54677 -0.52376 Beta occ. eigenvalues -- -0.51889 -0.49572 -0.48472 -0.47211 -0.45236 Beta occ. eigenvalues -- -0.44654 -0.43587 -0.42831 -0.40162 -0.37064 Beta occ. eigenvalues -- -0.34863 Beta virt. eigenvalues -- -0.03195 0.02520 0.03586 0.03765 0.04284 Beta virt. eigenvalues -- 0.05211 0.05600 0.05984 0.06452 0.07044 Beta virt. eigenvalues -- 0.07904 0.08053 0.08649 0.10427 0.10862 Beta virt. eigenvalues -- 0.11076 0.11605 0.11744 0.12972 0.13006 Beta virt. eigenvalues -- 0.13354 0.13640 0.13896 0.14259 0.14930 Beta virt. eigenvalues -- 0.15256 0.15872 0.16157 0.16409 0.16889 Beta virt. eigenvalues -- 0.18249 0.18553 0.18920 0.19827 0.20346 Beta virt. eigenvalues -- 0.20758 0.21039 0.22205 0.22481 0.22763 Beta virt. eigenvalues -- 0.23205 0.24028 0.24219 0.24591 0.24809 Beta virt. eigenvalues -- 0.25506 0.25706 0.25726 0.26351 0.27069 Beta virt. eigenvalues -- 0.27704 0.28253 0.29338 0.30110 0.30684 Beta virt. eigenvalues -- 0.30952 0.31085 0.31824 0.32381 0.32890 Beta virt. eigenvalues -- 0.33431 0.33886 0.34327 0.34589 0.35246 Beta virt. eigenvalues -- 0.35388 0.35949 0.36245 0.37303 0.37610 Beta virt. eigenvalues -- 0.38098 0.38543 0.38879 0.39038 0.39526 Beta virt. eigenvalues -- 0.40059 0.40285 0.40947 0.41453 0.41801 Beta virt. eigenvalues -- 0.42371 0.43194 0.43303 0.43692 0.44167 Beta virt. eigenvalues -- 0.45127 0.45306 0.45534 0.46174 0.46973 Beta virt. eigenvalues -- 0.47436 0.48008 0.48436 0.49041 0.49650 Beta virt. eigenvalues -- 0.50490 0.50594 0.51005 0.51530 0.52385 Beta virt. eigenvalues -- 0.52748 0.52896 0.53219 0.54019 0.54780 Beta virt. eigenvalues -- 0.54873 0.55522 0.56704 0.57044 0.57507 Beta virt. eigenvalues -- 0.58449 0.59201 0.59758 0.60057 0.60549 Beta virt. eigenvalues -- 0.60993 0.61755 0.62683 0.62965 0.64187 Beta virt. eigenvalues -- 0.65336 0.65820 0.66580 0.67672 0.67878 Beta virt. eigenvalues -- 0.70152 0.70211 0.71424 0.71993 0.72882 Beta virt. eigenvalues -- 0.73399 0.73872 0.74149 0.75001 0.75225 Beta virt. eigenvalues -- 0.76438 0.76835 0.76850 0.77941 0.78778 Beta virt. eigenvalues -- 0.79610 0.80302 0.81048 0.81636 0.82128 Beta virt. eigenvalues -- 0.82726 0.83458 0.84340 0.84615 0.85301 Beta virt. eigenvalues -- 0.85998 0.86526 0.87089 0.87194 0.88155 Beta virt. eigenvalues -- 0.88484 0.89115 0.89669 0.90494 0.91429 Beta virt. eigenvalues -- 0.91940 0.92598 0.93045 0.93365 0.94145 Beta virt. eigenvalues -- 0.94918 0.95463 0.96322 0.97052 0.97828 Beta virt. eigenvalues -- 0.97963 0.98335 0.99360 0.99950 1.00884 Beta virt. eigenvalues -- 1.01487 1.01808 1.02788 1.03662 1.03774 Beta virt. eigenvalues -- 1.04606 1.05672 1.06057 1.06542 1.06988 Beta virt. eigenvalues -- 1.07996 1.08848 1.09032 1.09476 1.10215 Beta virt. eigenvalues -- 1.10591 1.11167 1.12297 1.12641 1.13870 Beta virt. eigenvalues -- 1.14591 1.15585 1.16024 1.16733 1.17967 Beta virt. eigenvalues -- 1.18575 1.19052 1.19986 1.20196 1.20565 Beta virt. eigenvalues -- 1.21848 1.22675 1.23614 1.24487 1.24934 Beta virt. eigenvalues -- 1.25708 1.27189 1.27504 1.28370 1.29365 Beta virt. eigenvalues -- 1.29614 1.30913 1.31599 1.32829 1.34091 Beta virt. eigenvalues -- 1.35034 1.35322 1.36023 1.36758 1.37301 Beta virt. eigenvalues -- 1.38465 1.39247 1.39499 1.40435 1.41411 Beta virt. eigenvalues -- 1.42339 1.43041 1.43795 1.45056 1.45110 Beta virt. eigenvalues -- 1.45887 1.46282 1.47018 1.48334 1.48555 Beta virt. eigenvalues -- 1.49193 1.51028 1.51352 1.51793 1.52840 Beta virt. eigenvalues -- 1.53224 1.54663 1.56196 1.56835 1.58041 Beta virt. eigenvalues -- 1.58249 1.59016 1.59877 1.60339 1.60851 Beta virt. eigenvalues -- 1.61261 1.62010 1.62586 1.63037 1.63934 Beta virt. eigenvalues -- 1.65335 1.65767 1.66278 1.67414 1.67861 Beta virt. eigenvalues -- 1.68412 1.68786 1.69539 1.70864 1.72615 Beta virt. eigenvalues -- 1.72716 1.73156 1.74375 1.75312 1.75893 Beta virt. eigenvalues -- 1.76418 1.77461 1.78100 1.79846 1.80437 Beta virt. eigenvalues -- 1.81543 1.82049 1.82529 1.83482 1.84612 Beta virt. eigenvalues -- 1.85862 1.85912 1.86827 1.88110 1.89322 Beta virt. eigenvalues -- 1.90527 1.90843 1.91097 1.92467 1.94336 Beta virt. eigenvalues -- 1.95121 1.96053 1.96969 1.98157 2.00089 Beta virt. eigenvalues -- 2.00778 2.02025 2.02579 2.04284 2.04980 Beta virt. eigenvalues -- 2.06011 2.06674 2.07742 2.09496 2.09835 Beta virt. eigenvalues -- 2.10048 2.11539 2.12277 2.12786 2.14356 Beta virt. eigenvalues -- 2.15705 2.16074 2.16974 2.18186 2.18342 Beta virt. eigenvalues -- 2.19386 2.21283 2.21691 2.22192 2.24144 Beta virt. eigenvalues -- 2.24374 2.24922 2.26113 2.27927 2.28891 Beta virt. eigenvalues -- 2.29913 2.31430 2.32090 2.33222 2.34165 Beta virt. eigenvalues -- 2.35624 2.36820 2.37996 2.39952 2.40505 Beta virt. eigenvalues -- 2.43084 2.43749 2.44981 2.46733 2.48137 Beta virt. eigenvalues -- 2.49316 2.50920 2.52496 2.53291 2.54165 Beta virt. eigenvalues -- 2.56191 2.57669 2.60580 2.62331 2.63563 Beta virt. eigenvalues -- 2.65878 2.66235 2.68064 2.70240 2.73602 Beta virt. eigenvalues -- 2.74825 2.76824 2.77775 2.78109 2.80329 Beta virt. eigenvalues -- 2.81714 2.82770 2.86293 2.87834 2.89151 Beta virt. eigenvalues -- 2.91555 2.92114 2.92940 2.96079 2.98266 Beta virt. eigenvalues -- 3.01712 3.03961 3.06601 3.08377 3.09169 Beta virt. eigenvalues -- 3.10160 3.12243 3.14281 3.17504 3.19066 Beta virt. eigenvalues -- 3.21117 3.23276 3.24569 3.25119 3.25995 Beta virt. eigenvalues -- 3.27579 3.29660 3.31056 3.32802 3.32983 Beta virt. eigenvalues -- 3.34024 3.36464 3.37288 3.39807 3.43027 Beta virt. eigenvalues -- 3.44138 3.44643 3.45493 3.46138 3.47571 Beta virt. eigenvalues -- 3.48492 3.49574 3.51083 3.51764 3.52394 Beta virt. eigenvalues -- 3.55447 3.55918 3.57111 3.57446 3.58800 Beta virt. eigenvalues -- 3.62390 3.64182 3.65260 3.65990 3.67448 Beta virt. eigenvalues -- 3.68017 3.68900 3.69980 3.70172 3.72362 Beta virt. eigenvalues -- 3.73418 3.74381 3.74531 3.76397 3.77148 Beta virt. eigenvalues -- 3.77799 3.80758 3.81760 3.84548 3.85082 Beta virt. eigenvalues -- 3.86893 3.88207 3.89338 3.91497 3.94057 Beta virt. eigenvalues -- 3.95417 3.96394 3.97032 3.97679 3.99071 Beta virt. eigenvalues -- 4.00812 4.02767 4.03532 4.04378 4.05986 Beta virt. eigenvalues -- 4.07385 4.07834 4.09257 4.11792 4.12109 Beta virt. eigenvalues -- 4.13296 4.13520 4.16661 4.16954 4.19433 Beta virt. eigenvalues -- 4.20888 4.21324 4.24730 4.25491 4.25673 Beta virt. eigenvalues -- 4.28627 4.30493 4.31438 4.33662 4.34600 Beta virt. eigenvalues -- 4.36053 4.37880 4.39034 4.40596 4.41679 Beta virt. eigenvalues -- 4.42400 4.43226 4.46773 4.47820 4.48769 Beta virt. eigenvalues -- 4.51141 4.52097 4.53623 4.55290 4.56424 Beta virt. eigenvalues -- 4.57020 4.58467 4.60918 4.61359 4.62367 Beta virt. eigenvalues -- 4.63027 4.64268 4.64918 4.66924 4.67946 Beta virt. eigenvalues -- 4.71183 4.72177 4.72888 4.74208 4.77964 Beta virt. eigenvalues -- 4.80070 4.82221 4.83793 4.85593 4.88002 Beta virt. eigenvalues -- 4.89501 4.91428 4.92371 4.94212 4.96095 Beta virt. eigenvalues -- 4.96899 4.98993 5.01399 5.03075 5.04842 Beta virt. eigenvalues -- 5.04916 5.05646 5.08807 5.09984 5.10717 Beta virt. eigenvalues -- 5.12338 5.13996 5.16378 5.18082 5.18710 Beta virt. eigenvalues -- 5.19676 5.20697 5.21145 5.23714 5.25280 Beta virt. eigenvalues -- 5.27049 5.27620 5.30285 5.33389 5.35040 Beta virt. eigenvalues -- 5.39955 5.41545 5.43398 5.44329 5.46649 Beta virt. eigenvalues -- 5.47518 5.52833 5.53023 5.55662 5.57524 Beta virt. eigenvalues -- 5.59145 5.61537 5.64944 5.68007 5.70365 Beta virt. eigenvalues -- 5.73710 5.75123 5.76526 5.81841 5.84262 Beta virt. eigenvalues -- 5.89771 5.92573 5.93191 5.94814 5.97015 Beta virt. eigenvalues -- 6.00154 6.00873 6.01994 6.07440 6.08506 Beta virt. eigenvalues -- 6.11491 6.20391 6.20927 6.24879 6.26686 Beta virt. eigenvalues -- 6.29259 6.31651 6.33155 6.37838 6.41184 Beta virt. eigenvalues -- 6.44293 6.44657 6.50373 6.50683 6.52126 Beta virt. eigenvalues -- 6.55769 6.55967 6.57845 6.58335 6.64621 Beta virt. eigenvalues -- 6.66723 6.68724 6.70224 6.73343 6.74661 Beta virt. eigenvalues -- 6.79639 6.82418 6.83340 6.83796 6.89647 Beta virt. eigenvalues -- 6.92759 6.93790 6.99793 7.00889 7.03079 Beta virt. eigenvalues -- 7.03359 7.05547 7.10894 7.13719 7.17292 Beta virt. eigenvalues -- 7.18945 7.22225 7.26797 7.27356 7.32287 Beta virt. eigenvalues -- 7.36578 7.44168 7.51159 7.53216 7.61713 Beta virt. eigenvalues -- 7.74595 7.83873 7.86252 7.97579 8.22649 Beta virt. eigenvalues -- 8.33815 8.36173 13.50378 15.14418 15.49145 Beta virt. eigenvalues -- 15.68723 17.29890 17.57979 17.88154 18.02484 Beta virt. eigenvalues -- 19.12229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344870 0.331157 -0.009093 -0.022794 0.036408 0.018785 2 C 0.331157 6.408710 0.395232 0.490917 -0.267988 -0.209967 3 H -0.009093 0.395232 0.437412 -0.010176 -0.027883 -0.018113 4 H -0.022794 0.490917 -0.010176 0.412507 -0.066849 -0.057320 5 C 0.036408 -0.267988 -0.027883 -0.066849 5.996165 0.390186 6 H 0.018785 -0.209967 -0.018113 -0.057320 0.390186 0.690411 7 C -0.006789 -0.009268 -0.008051 -0.024818 -0.157245 -0.043999 8 H 0.011619 -0.078141 -0.058107 -0.001823 -0.158042 0.016546 9 C -0.006676 0.019246 0.014458 0.005943 0.110676 -0.025676 10 H -0.000090 0.008856 0.000789 0.001865 -0.035949 -0.046430 11 H -0.000159 0.004901 0.000813 -0.000036 -0.054966 0.015593 12 C 0.000796 -0.006612 -0.000757 -0.000103 -0.013989 -0.000336 13 H -0.000281 0.000070 0.000157 0.000231 0.007580 -0.000225 14 H 0.000233 0.000861 -0.000061 -0.000030 -0.001729 0.000566 15 H 0.000136 -0.000215 -0.000045 -0.000066 0.001113 -0.000420 16 O -0.003208 0.054685 0.030019 0.005637 -0.037405 -0.045785 17 O -0.004047 0.013064 0.008001 -0.001732 -0.152935 0.059195 18 O 0.010594 -0.031064 0.004668 -0.002114 0.034949 0.006094 19 O -0.005862 0.021763 -0.001490 0.001160 0.003920 0.011655 20 H 0.001704 0.000023 -0.000258 -0.000091 -0.004226 -0.003837 7 8 9 10 11 12 1 H -0.006789 0.011619 -0.006676 -0.000090 -0.000159 0.000796 2 C -0.009268 -0.078141 0.019246 0.008856 0.004901 -0.006612 3 H -0.008051 -0.058107 0.014458 0.000789 0.000813 -0.000757 4 H -0.024818 -0.001823 0.005943 0.001865 -0.000036 -0.000103 5 C -0.157245 -0.158042 0.110676 -0.035949 -0.054966 -0.013989 6 H -0.043999 0.016546 -0.025676 -0.046430 0.015593 -0.000336 7 C 6.046684 0.007308 -0.195736 -0.044417 -0.011902 0.047979 8 H 0.007308 1.057662 -0.208660 0.028913 0.003604 -0.018697 9 C -0.195736 -0.208660 6.123453 0.422866 0.362167 -0.086734 10 H -0.044417 0.028913 0.422866 0.558205 -0.065529 -0.015884 11 H -0.011902 0.003604 0.362167 -0.065529 0.514812 -0.103679 12 C 0.047979 -0.018697 -0.086734 -0.015884 -0.103679 6.041124 13 H 0.002119 -0.022139 0.029802 -0.003315 -0.013760 0.411227 14 H -0.022447 -0.012249 0.005807 -0.017089 0.005483 0.369480 15 H -0.004068 0.005785 -0.034768 0.014362 -0.014141 0.424882 16 O -0.043706 -0.001315 0.002430 -0.006174 -0.027731 0.006840 17 O 0.000612 -0.002199 -0.010765 -0.003281 0.010491 -0.001988 18 O -0.258785 0.038153 -0.000547 0.000415 -0.007062 0.005527 19 O -0.166570 0.000798 -0.019995 0.029310 -0.004573 0.005737 20 H 0.006529 0.003708 -0.003705 0.005091 0.003232 0.002319 13 14 15 16 17 18 1 H -0.000281 0.000233 0.000136 -0.003208 -0.004047 0.010594 2 C 0.000070 0.000861 -0.000215 0.054685 0.013064 -0.031064 3 H 0.000157 -0.000061 -0.000045 0.030019 0.008001 0.004668 4 H 0.000231 -0.000030 -0.000066 0.005637 -0.001732 -0.002114 5 C 0.007580 -0.001729 0.001113 -0.037405 -0.152935 0.034949 6 H -0.000225 0.000566 -0.000420 -0.045785 0.059195 0.006094 7 C 0.002119 -0.022447 -0.004068 -0.043706 0.000612 -0.258785 8 H -0.022139 -0.012249 0.005785 -0.001315 -0.002199 0.038153 9 C 0.029802 0.005807 -0.034768 0.002430 -0.010765 -0.000547 10 H -0.003315 -0.017089 0.014362 -0.006174 -0.003281 0.000415 11 H -0.013760 0.005483 -0.014141 -0.027731 0.010491 -0.007062 12 C 0.411227 0.369480 0.424882 0.006840 -0.001988 0.005527 13 H 0.365439 0.011907 -0.005227 0.000905 0.000098 -0.004165 14 H 0.011907 0.358019 -0.015604 0.000767 -0.000166 0.009133 15 H -0.005227 -0.015604 0.365397 0.000025 -0.000067 -0.000410 16 O 0.000905 0.000767 0.000025 8.588887 -0.299425 0.004939 17 O 0.000098 -0.000166 -0.000067 -0.299425 8.792782 -0.000575 18 O -0.004165 0.009133 -0.000410 0.004939 -0.000575 8.914141 19 O 0.000062 0.004652 0.002153 0.007727 0.000861 -0.222619 20 H -0.001173 0.004657 0.000010 -0.000990 -0.000036 0.022442 19 20 1 H -0.005862 0.001704 2 C 0.021763 0.000023 3 H -0.001490 -0.000258 4 H 0.001160 -0.000091 5 C 0.003920 -0.004226 6 H 0.011655 -0.003837 7 C -0.166570 0.006529 8 H 0.000798 0.003708 9 C -0.019995 -0.003705 10 H 0.029310 0.005091 11 H -0.004573 0.003232 12 C 0.005737 0.002319 13 H 0.000062 -0.001173 14 H 0.004652 0.004657 15 H 0.002153 0.000010 16 O 0.007727 -0.000990 17 O 0.000861 -0.000036 18 O -0.222619 0.022442 19 O 8.499008 0.137044 20 H 0.137044 0.696748 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001684 0.010178 0.001889 0.002552 -0.010461 -0.002500 2 C 0.010178 -0.024398 -0.010590 -0.013024 0.029442 0.020877 3 H 0.001889 -0.010590 -0.000446 -0.002394 0.008284 0.002365 4 H 0.002552 -0.013024 -0.002394 -0.007090 0.015982 0.005100 5 C -0.010461 0.029442 0.008284 0.015982 -0.025820 -0.005265 6 H -0.002500 0.020877 0.002365 0.005100 -0.005265 -0.008757 7 C 0.000085 0.006107 0.002386 -0.000573 -0.028804 -0.006682 8 H -0.000442 0.010861 0.000723 0.000886 -0.003003 -0.001407 9 C -0.000129 -0.003659 -0.000473 0.000037 0.001467 0.000159 10 H 0.000102 -0.000977 -0.000108 -0.000190 -0.003791 0.001004 11 H -0.000093 -0.000497 -0.000088 0.000047 0.008486 0.001924 12 C 0.000058 0.000810 0.000255 0.000026 -0.006688 -0.001004 13 H 0.000032 -0.000095 -0.000013 -0.000037 -0.000471 0.000044 14 H 0.000027 -0.000052 0.000002 -0.000006 -0.001583 -0.000020 15 H -0.000014 0.000074 0.000018 0.000016 0.000453 -0.000069 16 O 0.001616 -0.022980 0.000426 -0.008113 0.018449 -0.008490 17 O 0.000156 0.004935 -0.002085 0.003372 -0.005292 0.001561 18 O 0.000034 -0.001432 -0.000110 -0.000171 0.001282 0.000694 19 O -0.000035 0.000832 0.000095 0.000053 -0.000431 -0.000361 20 H 0.000019 -0.000259 -0.000032 -0.000028 0.000238 0.000173 7 8 9 10 11 12 1 H 0.000085 -0.000442 -0.000129 0.000102 -0.000093 0.000058 2 C 0.006107 0.010861 -0.003659 -0.000977 -0.000497 0.000810 3 H 0.002386 0.000723 -0.000473 -0.000108 -0.000088 0.000255 4 H -0.000573 0.000886 0.000037 -0.000190 0.000047 0.000026 5 C -0.028804 -0.003003 0.001467 -0.003791 0.008486 -0.006688 6 H -0.006682 -0.001407 0.000159 0.001004 0.001924 -0.001004 7 C 0.037162 -0.009335 -0.002374 0.004205 -0.012751 0.005381 8 H -0.009335 0.006649 0.002038 0.000918 0.005637 -0.009021 9 C -0.002374 0.002038 0.010061 -0.002123 0.004886 -0.010662 10 H 0.004205 0.000918 -0.002123 0.001397 -0.003009 0.000625 11 H -0.012751 0.005637 0.004886 -0.003009 0.020343 -0.013372 12 C 0.005381 -0.009021 -0.010662 0.000625 -0.013372 0.025557 13 H -0.000227 -0.000522 -0.000694 0.000128 -0.001442 0.002164 14 H -0.000012 -0.000771 -0.002786 -0.000231 -0.001813 0.005517 15 H 0.000778 -0.000177 0.000577 -0.000021 0.000718 -0.002286 16 O 0.012410 -0.003772 0.005826 0.003558 -0.012408 0.003215 17 O 0.001379 0.000738 -0.003363 -0.000402 0.003209 -0.001023 18 O 0.001801 -0.001092 -0.000623 -0.000801 0.000217 0.000678 19 O -0.000771 0.000189 0.000351 0.000270 0.000142 -0.000474 20 H 0.000132 0.000081 -0.000233 -0.000139 0.000079 0.000018 13 14 15 16 17 18 1 H 0.000032 0.000027 -0.000014 0.001616 0.000156 0.000034 2 C -0.000095 -0.000052 0.000074 -0.022980 0.004935 -0.001432 3 H -0.000013 0.000002 0.000018 0.000426 -0.002085 -0.000110 4 H -0.000037 -0.000006 0.000016 -0.008113 0.003372 -0.000171 5 C -0.000471 -0.001583 0.000453 0.018449 -0.005292 0.001282 6 H 0.000044 -0.000020 -0.000069 -0.008490 0.001561 0.000694 7 C -0.000227 -0.000012 0.000778 0.012410 0.001379 0.001801 8 H -0.000522 -0.000771 -0.000177 -0.003772 0.000738 -0.001092 9 C -0.000694 -0.002786 0.000577 0.005826 -0.003363 -0.000623 10 H 0.000128 -0.000231 -0.000021 0.003558 -0.000402 -0.000801 11 H -0.001442 -0.001813 0.000718 -0.012408 0.003209 0.000217 12 C 0.002164 0.005517 -0.002286 0.003215 -0.001023 0.000678 13 H 0.000367 0.000519 -0.000082 0.000203 0.000006 0.000049 14 H 0.000519 0.001575 -0.000600 0.000487 -0.000121 -0.000007 15 H -0.000082 -0.000600 0.000588 -0.000090 -0.000035 0.000027 16 O 0.000203 0.000487 -0.000090 0.454737 -0.158114 0.000234 17 O 0.000006 -0.000121 -0.000035 -0.158114 0.864829 -0.000061 18 O 0.000049 -0.000007 0.000027 0.000234 -0.000061 -0.001513 19 O -0.000025 -0.000069 0.000014 -0.000051 0.000027 0.000107 20 H -0.000015 -0.000041 0.000006 -0.000006 0.000024 -0.000099 19 20 1 H -0.000035 0.000019 2 C 0.000832 -0.000259 3 H 0.000095 -0.000032 4 H 0.000053 -0.000028 5 C -0.000431 0.000238 6 H -0.000361 0.000173 7 C -0.000771 0.000132 8 H 0.000189 0.000081 9 C 0.000351 -0.000233 10 H 0.000270 -0.000139 11 H 0.000142 0.000079 12 C -0.000474 0.000018 13 H -0.000025 -0.000015 14 H -0.000069 -0.000041 15 H 0.000014 0.000006 16 O -0.000051 -0.000006 17 O 0.000027 0.000024 18 O 0.000107 -0.000099 19 O 0.000061 0.000086 20 H 0.000086 0.000025 Mulliken charges and spin densities: 1 2 1 H 0.302699 0.001390 2 C -1.146227 0.006153 3 H 0.242484 0.000103 4 H 0.269694 -0.003554 5 C 0.398209 -0.007526 6 H 0.243077 -0.000653 7 C 0.886569 0.010298 8 H 0.387277 -0.000823 9 C -0.503585 -0.001717 10 H 0.167484 0.000416 11 H 0.382441 0.000215 12 C -1.067131 -0.000228 13 H 0.220689 -0.000112 14 H 0.297810 0.000014 15 H 0.261168 -0.000106 16 O -0.237120 0.287137 17 O -0.407887 0.709740 18 O -0.523715 -0.000787 19 O -0.304743 0.000010 20 H 0.130808 0.000028 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.331350 0.004092 5 C 0.641286 -0.008179 7 C 1.273846 0.009476 9 C 0.046340 -0.001086 12 C -0.287465 -0.000432 16 O -0.237120 0.287137 17 O -0.407887 0.709740 18 O -0.523715 -0.000787 19 O -0.173935 0.000039 APT charges: 1 1 H 0.035819 2 C -0.028549 3 H 0.005133 4 H 0.009709 5 C 0.362927 6 H -0.017178 7 C 0.415219 8 H -0.017192 9 C 0.015808 10 H -0.016808 11 H 0.004252 12 C 0.062509 13 H -0.013840 14 H -0.015728 15 H -0.020859 16 O -0.320236 17 O -0.096022 18 O -0.325621 19 O -0.291408 20 H 0.252065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.022111 5 C 0.345750 7 C 0.398027 9 C 0.003251 12 C 0.012083 16 O -0.320236 17 O -0.096022 18 O -0.325621 19 O -0.039344 Electronic spatial extent (au): = 1411.2290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8280 Y= 0.2737 Z= -0.1990 Tot= 2.8482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4774 YY= -57.7379 ZZ= -53.4488 XY= -5.0346 XZ= -3.8503 YZ= -1.0315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5894 YY= -1.8499 ZZ= 2.4392 XY= -5.0346 XZ= -3.8503 YZ= -1.0315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9862 YYY= 0.0111 ZZZ= -1.5913 XYY= 3.0897 XXY= 19.7864 XXZ= -6.0020 XZZ= 0.6600 YZZ= 0.8851 YYZ= -2.1779 XYZ= -3.5362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.4472 YYYY= -555.5439 ZZZZ= -150.8890 XXXY= 22.7359 XXXZ= -34.0909 YYYX= 18.5986 YYYZ= -1.3855 ZZZX= -4.6822 ZZZY= -5.5119 XXYY= -267.8492 XXZZ= -197.8969 YYZZ= -118.5127 XXYZ= -13.8253 YYXZ= -7.0036 ZZXY= 11.5663 N-N= 5.045717155796D+02 E-N=-2.175954783289D+03 KE= 4.950158335183D+02 Exact polarizability: 93.627 1.044 82.075 1.512 -0.353 72.871 Approx polarizability: 89.632 4.359 84.245 2.509 -2.379 87.485 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.10835 0.03866 0.03614 2 C(13) 0.00604 6.79067 2.42308 2.26512 3 H(1) -0.00016 -0.72844 -0.25992 -0.24298 4 H(1) -0.00031 -1.36997 -0.48884 -0.45697 5 C(13) -0.01006 -11.30790 -4.03494 -3.77191 6 H(1) 0.00252 11.28552 4.02696 3.76445 7 C(13) 0.00044 0.49844 0.17786 0.16626 8 H(1) -0.00012 -0.53824 -0.19206 -0.17954 9 C(13) 0.00017 0.18687 0.06668 0.06233 10 H(1) 0.00011 0.50578 0.18047 0.16871 11 H(1) 0.00019 0.85183 0.30396 0.28414 12 C(13) -0.00004 -0.04913 -0.01753 -0.01639 13 H(1) 0.00002 0.06850 0.02444 0.02285 14 H(1) 0.00006 0.28493 0.10167 0.09504 15 H(1) 0.00001 0.02405 0.00858 0.00802 16 O(17) 0.04010 -24.30996 -8.67440 -8.10893 17 O(17) 0.03939 -23.88010 -8.52101 -7.96554 18 O(17) -0.00025 0.15132 0.05400 0.05048 19 O(17) 0.00013 -0.07741 -0.02762 -0.02582 20 H(1) 0.00000 0.00243 0.00087 0.00081 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001413 0.005037 -0.003624 2 Atom -0.004808 0.020061 -0.015253 3 Atom -0.004749 0.003819 0.000930 4 Atom -0.005623 0.013263 -0.007640 5 Atom 0.002537 0.008900 -0.011437 6 Atom 0.002130 0.002215 -0.004345 7 Atom 0.008061 -0.003943 -0.004118 8 Atom 0.005013 -0.003895 -0.001118 9 Atom 0.007017 -0.002821 -0.004196 10 Atom 0.004208 -0.002738 -0.001470 11 Atom 0.009136 -0.003481 -0.005654 12 Atom 0.002513 -0.001266 -0.001248 13 Atom 0.001905 -0.001076 -0.000829 14 Atom 0.001683 -0.000840 -0.000843 15 Atom 0.001646 -0.000752 -0.000894 16 Atom -0.154313 -0.109975 0.264288 17 Atom -0.288492 -0.197466 0.485958 18 Atom -0.000498 0.000838 -0.000339 19 Atom 0.001047 0.000008 -0.001055 20 Atom 0.001143 -0.000256 -0.000887 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003200 -0.000252 0.000157 2 Atom -0.011512 -0.001274 0.006642 3 Atom 0.001802 0.001037 0.006527 4 Atom -0.000683 0.001240 0.003091 5 Atom 0.011742 -0.000141 -0.001816 6 Atom 0.011550 -0.006995 -0.008893 7 Atom 0.005707 0.004196 0.000813 8 Atom 0.002713 0.005592 0.001907 9 Atom 0.001307 -0.001267 -0.000803 10 Atom 0.000466 -0.002322 -0.000178 11 Atom -0.005105 -0.001088 0.000708 12 Atom -0.000293 0.000346 0.000009 13 Atom -0.000532 0.000987 -0.000157 14 Atom 0.000213 0.000204 0.000020 15 Atom -0.000611 -0.000049 0.000019 16 Atom -0.649173 -0.882085 0.856789 17 Atom -1.271109 -1.584713 1.600807 18 Atom 0.000686 -0.000336 0.000452 19 Atom 0.002015 -0.000542 -0.000665 20 Atom 0.001172 -0.000381 -0.000218 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.981 -0.707 -0.661 0.2627 -0.1132 0.9582 1 H(1) Bbb -0.0026 -1.411 -0.503 -0.471 0.8866 -0.3636 -0.2860 Bcc 0.0064 3.391 1.210 1.131 0.3808 0.9247 0.0049 Baa -0.0165 -2.220 -0.792 -0.740 -0.0978 -0.2074 0.9734 2 C(13) Bbb -0.0091 -1.223 -0.436 -0.408 0.9298 0.3296 0.1636 Bcc 0.0257 3.443 1.228 1.148 -0.3548 0.9210 0.1606 Baa -0.0052 -2.756 -0.983 -0.919 0.9284 -0.3216 0.1863 3 H(1) Bbb -0.0042 -2.238 -0.798 -0.746 -0.3425 -0.5459 0.7647 Bcc 0.0094 4.993 1.782 1.666 0.1442 0.7737 0.6169 Baa -0.0087 -4.624 -1.650 -1.543 -0.4004 -0.1401 0.9056 4 H(1) Bbb -0.0051 -2.698 -0.963 -0.900 0.9160 -0.0333 0.3998 Bcc 0.0137 7.322 2.613 2.442 -0.0258 0.9896 0.1417 Baa -0.0117 -1.570 -0.560 -0.524 -0.1162 0.1527 0.9814 5 C(13) Bbb -0.0063 -0.840 -0.300 -0.280 0.7876 -0.5879 0.1847 Bcc 0.0180 2.410 0.860 0.804 0.6051 0.7944 -0.0520 Baa -0.0108 -5.743 -2.049 -1.916 -0.2417 0.6856 0.6867 6 H(1) Bbb -0.0084 -4.458 -1.591 -1.487 0.7449 -0.3224 0.5841 Bcc 0.0191 10.201 3.640 3.403 0.6219 0.6526 -0.4328 Baa -0.0067 -0.893 -0.319 -0.298 -0.4324 0.7701 0.4689 7 C(13) Bbb -0.0048 -0.647 -0.231 -0.216 -0.0378 -0.5351 0.8439 Bcc 0.0115 1.540 0.549 0.514 0.9009 0.3472 0.2605 Baa -0.0049 -2.600 -0.928 -0.867 0.0687 0.8445 -0.5311 8 H(1) Bbb -0.0043 -2.288 -0.817 -0.763 -0.5509 0.4759 0.6855 Bcc 0.0092 4.889 1.744 1.631 0.8317 0.2455 0.4980 Baa -0.0046 -0.618 -0.220 -0.206 0.0588 0.3743 0.9254 9 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.1695 0.9173 -0.3603 Bcc 0.0073 0.986 0.352 0.329 0.9838 0.1357 -0.1174 Baa -0.0028 -1.478 -0.527 -0.493 -0.0525 0.9977 0.0426 10 H(1) Bbb -0.0023 -1.226 -0.438 -0.409 0.3374 -0.0224 0.9411 Bcc 0.0051 2.704 0.965 0.902 0.9399 0.0638 -0.3354 Baa -0.0059 -3.148 -1.123 -1.050 -0.0851 -0.4411 0.8934 11 H(1) Bbb -0.0051 -2.741 -0.978 -0.914 0.3317 0.8330 0.4429 Bcc 0.0110 5.889 2.101 1.964 0.9395 -0.3340 -0.0754 Baa -0.0013 -0.177 -0.063 -0.059 0.1162 0.7465 -0.6552 12 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.0174 0.6611 0.7501 Bcc 0.0026 0.344 0.123 0.115 0.9931 -0.0757 0.0898 Baa -0.0012 -0.626 -0.223 -0.209 0.2790 0.8730 -0.4000 13 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 -0.2000 0.4602 0.8650 Bcc 0.0023 1.235 0.441 0.412 0.9393 -0.1613 0.3030 Baa -0.0009 -0.460 -0.164 -0.153 -0.0068 -0.6476 0.7620 14 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.1153 0.7574 0.6427 Bcc 0.0017 0.916 0.327 0.306 0.9933 0.0835 0.0798 Baa -0.0009 -0.483 -0.172 -0.161 0.1731 0.7718 -0.6119 15 H(1) Bbb -0.0009 -0.475 -0.169 -0.158 0.1579 0.5915 0.7907 Bcc 0.0018 0.957 0.342 0.319 0.9722 -0.2335 -0.0195 Baa -0.8560 61.939 22.101 20.661 0.6930 -0.1943 0.6943 16 O(17) Bbb -0.7707 55.769 19.900 18.603 0.4956 0.8278 -0.2629 Bcc 1.6267 -117.708 -42.001 -39.263 -0.5236 0.5263 0.6700 Baa -1.5348 111.058 39.628 37.045 0.8402 0.1910 0.5076 17 O(17) Bbb -1.4914 107.914 38.506 35.996 0.1451 0.8226 -0.5497 Bcc 3.0262 -218.972 -78.135 -73.041 -0.5225 0.5355 0.6635 Baa -0.0011 0.080 0.029 0.027 0.7391 -0.3881 0.5506 18 O(17) Bbb -0.0001 0.006 0.002 0.002 -0.5842 0.0377 0.8107 Bcc 0.0012 -0.086 -0.031 -0.029 0.3354 0.9209 0.1988 Baa -0.0016 0.119 0.042 0.040 -0.4907 0.7664 0.4147 19 O(17) Bbb -0.0011 0.083 0.030 0.028 0.4144 -0.2134 0.8847 Bcc 0.0028 -0.202 -0.072 -0.067 0.7665 0.6059 -0.2128 Baa -0.0010 -0.510 -0.182 -0.170 0.1145 0.1155 0.9867 20 H(1) Bbb -0.0009 -0.491 -0.175 -0.164 -0.4993 0.8654 -0.0434 Bcc 0.0019 1.002 0.357 0.334 0.8588 0.4876 -0.1568 --------------------------------------------------------------------------------- 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 --- -3.2624 -1.2808 -0.0010 -0.0005 0.0006 6.6778 Low frequencies --- 55.1069 74.1116 82.9030 Diagonal vibrational polarizability: 16.3218248 53.0106204 34.8053008 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 -- 55.0517 74.1074 82.9017 Red. masses -- 3.6639 6.1102 2.9526 Frc consts -- 0.0065 0.0198 0.0120 IR Inten -- 3.1078 1.2430 0.4238 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 0.44 0.05 0.09 -0.05 -0.04 -0.03 0.15 2 6 -0.04 -0.05 0.27 0.04 0.12 0.02 0.00 -0.07 0.09 3 1 -0.08 -0.23 0.26 0.08 0.19 0.03 0.02 -0.16 0.08 4 1 -0.03 0.01 0.24 0.03 0.13 0.06 -0.01 -0.08 0.11 5 6 -0.01 0.05 0.10 -0.02 0.06 0.07 0.03 0.00 -0.02 6 1 0.00 0.21 0.11 -0.09 -0.02 0.07 0.02 0.08 -0.01 7 6 0.00 0.04 0.06 0.01 0.05 0.00 0.04 0.02 -0.05 8 1 0.05 0.13 0.08 0.05 0.03 0.00 0.06 0.03 -0.04 9 6 -0.06 -0.04 0.12 -0.07 0.03 -0.06 0.07 0.03 -0.04 10 1 -0.17 -0.18 0.07 0.03 0.13 -0.02 0.28 0.14 0.01 11 1 -0.04 -0.05 0.30 -0.18 0.11 -0.20 -0.01 0.09 -0.25 12 6 0.01 0.06 0.03 -0.16 -0.20 0.00 -0.08 -0.16 0.18 13 1 0.12 0.22 0.09 -0.28 -0.37 -0.06 -0.32 -0.35 0.10 14 1 0.00 0.06 -0.17 -0.08 -0.26 0.20 -0.03 -0.19 0.48 15 1 -0.05 -0.02 0.10 -0.19 -0.16 -0.09 0.00 -0.08 0.14 16 8 0.01 0.00 -0.08 -0.04 0.12 0.21 0.09 -0.06 -0.10 17 8 0.07 0.03 -0.18 0.28 -0.27 -0.19 -0.04 0.08 0.07 18 8 0.03 0.03 -0.09 0.04 0.02 -0.02 0.02 0.04 -0.07 19 8 0.00 -0.11 -0.15 -0.09 0.09 -0.01 -0.10 0.09 -0.07 20 1 -0.02 -0.17 -0.17 -0.11 0.09 -0.12 -0.10 0.17 -0.13 4 5 6 A A A Frequencies -- 122.8953 177.7552 203.6128 Red. masses -- 4.8047 2.0096 1.4941 Frc consts -- 0.0428 0.0374 0.0365 IR Inten -- 1.3838 2.5796 0.7958 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.01 -0.14 0.08 -0.01 -0.04 -0.02 0.01 -0.08 2 6 0.15 0.05 -0.07 0.09 0.02 0.06 0.07 0.01 0.07 3 1 0.15 0.12 -0.07 0.23 0.06 0.06 0.31 0.05 0.07 4 1 0.16 0.09 -0.07 0.05 0.04 0.20 -0.01 -0.03 0.29 5 6 0.07 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.00 -0.04 6 1 0.12 -0.08 0.01 -0.08 -0.04 0.02 -0.11 0.02 -0.04 7 6 0.04 -0.09 0.05 -0.01 -0.06 -0.03 -0.01 -0.02 -0.09 8 1 0.03 -0.07 0.06 0.01 -0.09 -0.04 -0.03 -0.06 -0.10 9 6 0.05 -0.12 0.09 0.08 0.03 -0.06 0.02 -0.02 -0.06 10 1 -0.04 -0.21 0.05 0.17 0.13 -0.02 0.09 -0.05 -0.06 11 1 0.10 -0.15 0.21 0.14 -0.01 -0.20 0.03 -0.03 -0.06 12 6 0.12 0.01 0.01 0.05 0.10 0.06 -0.02 0.04 0.07 13 1 0.24 0.16 0.07 -0.07 -0.29 -0.07 -0.07 0.51 0.22 14 1 0.09 0.03 -0.19 -0.14 0.24 0.49 0.11 -0.06 -0.30 15 1 0.09 -0.06 0.08 0.32 0.40 -0.13 -0.13 -0.28 0.42 16 8 -0.05 0.04 0.01 -0.11 0.03 0.06 -0.03 0.01 0.01 17 8 0.00 0.12 -0.09 -0.03 0.01 -0.06 -0.02 -0.04 0.00 18 8 0.05 -0.09 0.01 -0.05 -0.03 -0.02 -0.01 -0.03 -0.02 19 8 -0.38 0.08 0.03 0.01 -0.09 -0.04 0.03 0.05 0.02 20 1 -0.43 0.14 -0.28 0.04 -0.01 0.05 0.05 0.12 0.07 7 8 9 A A A Frequencies -- 235.0083 238.3016 274.1922 Red. masses -- 1.1189 1.3869 1.9515 Frc consts -- 0.0364 0.0464 0.0864 IR Inten -- 0.9863 79.0611 44.0338 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.04 0.48 0.02 -0.02 -0.01 0.03 0.05 0.02 2 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 0.05 0.02 3 1 -0.46 -0.31 -0.01 -0.04 0.01 -0.01 0.09 0.02 0.02 4 1 0.16 0.33 -0.40 0.01 -0.02 -0.05 0.01 0.08 0.08 5 6 -0.01 0.00 -0.01 0.01 -0.03 0.03 0.00 0.07 -0.06 6 1 -0.02 -0.01 -0.01 0.03 -0.04 0.03 -0.01 0.11 -0.06 7 6 0.00 -0.01 -0.03 0.02 0.00 0.04 -0.03 -0.01 -0.04 8 1 0.00 -0.03 -0.03 0.04 0.01 0.04 -0.10 0.01 -0.04 9 6 0.02 0.00 -0.03 0.03 0.03 0.01 -0.10 -0.09 0.03 10 1 0.05 0.02 -0.03 0.05 0.09 0.03 -0.16 -0.19 -0.01 11 1 0.03 -0.01 -0.06 0.01 0.05 -0.04 -0.07 -0.10 0.18 12 6 0.00 0.03 0.03 0.02 -0.06 -0.03 -0.06 0.08 0.02 13 1 -0.04 0.11 0.05 0.05 0.03 0.00 -0.04 -0.11 -0.04 14 1 0.00 0.02 -0.02 0.12 -0.13 -0.15 -0.26 0.22 0.18 15 1 0.01 -0.02 0.10 -0.09 -0.16 0.01 0.13 0.28 -0.10 16 8 -0.03 0.02 0.03 -0.02 0.00 0.02 0.09 0.01 -0.07 17 8 -0.01 -0.02 0.01 0.00 0.04 -0.02 0.03 -0.06 0.06 18 8 0.02 -0.03 -0.01 -0.06 0.05 0.01 0.05 -0.08 0.00 19 8 0.00 0.01 0.00 -0.02 -0.07 -0.05 -0.03 -0.01 0.01 20 1 0.01 0.07 0.01 0.21 0.79 0.42 0.13 0.64 0.25 10 11 12 A A A Frequencies -- 299.1608 319.6832 383.4272 Red. masses -- 3.7901 3.3113 3.8824 Frc consts -- 0.1999 0.1994 0.3363 IR Inten -- 1.4681 4.0919 1.1148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 -0.05 0.50 -0.04 0.13 -0.32 0.21 0.16 2 6 -0.01 0.07 -0.02 0.24 0.08 0.04 -0.15 0.08 0.06 3 1 -0.03 0.11 -0.02 0.26 -0.03 0.03 -0.09 -0.09 0.05 4 1 0.00 0.04 -0.05 0.25 0.41 0.07 -0.18 -0.06 0.13 5 6 0.03 0.07 0.01 0.00 -0.01 -0.07 -0.05 0.17 -0.12 6 1 0.09 0.11 0.01 0.02 0.05 -0.06 -0.10 0.24 -0.12 7 6 -0.03 -0.01 0.05 -0.04 0.03 0.02 -0.02 0.01 -0.06 8 1 -0.06 -0.16 0.01 -0.11 0.06 0.03 -0.18 -0.02 -0.08 9 6 0.01 0.14 -0.13 -0.02 0.02 0.08 0.16 -0.04 0.05 10 1 0.13 0.39 -0.05 -0.08 -0.04 0.06 0.20 -0.10 0.04 11 1 0.03 0.13 -0.40 -0.05 0.04 0.15 0.18 -0.06 0.05 12 6 -0.08 0.08 0.01 0.01 -0.07 -0.04 0.22 -0.13 0.00 13 1 -0.21 0.32 0.08 0.09 -0.14 -0.06 0.30 -0.22 -0.02 14 1 0.04 -0.02 -0.12 0.07 -0.11 -0.05 0.30 -0.19 -0.01 15 1 -0.14 -0.11 0.22 -0.09 -0.06 -0.15 0.08 -0.13 -0.12 16 8 0.15 0.01 -0.06 0.05 -0.05 -0.11 -0.02 0.18 -0.05 17 8 0.08 0.02 0.05 -0.04 -0.10 0.04 -0.05 -0.12 0.05 18 8 -0.01 -0.06 0.09 -0.20 0.13 0.03 -0.01 -0.03 0.03 19 8 -0.14 -0.27 0.00 -0.01 -0.01 0.00 -0.04 -0.07 0.02 20 1 -0.16 -0.30 -0.08 -0.06 -0.32 0.02 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 406.8469 482.2124 590.6682 Red. masses -- 5.3856 3.3904 3.0569 Frc consts -- 0.5252 0.4645 0.6284 IR Inten -- 11.7055 2.0603 9.5533 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.00 0.18 0.07 0.07 -0.18 -0.16 0.09 -0.01 2 6 -0.02 -0.14 0.00 -0.09 0.22 0.02 0.00 0.00 0.00 3 1 -0.05 -0.35 -0.01 -0.29 0.57 0.03 -0.13 0.06 0.00 4 1 -0.03 -0.28 -0.01 -0.02 0.27 -0.21 0.03 -0.22 -0.13 5 6 0.07 -0.02 -0.10 -0.08 0.04 0.21 0.14 0.04 0.07 6 1 -0.04 -0.08 -0.10 -0.10 0.15 0.22 0.25 0.13 0.07 7 6 -0.03 -0.06 -0.14 -0.01 -0.09 -0.03 0.19 -0.02 0.02 8 1 -0.09 -0.13 -0.16 0.17 -0.12 -0.02 0.35 -0.16 -0.01 9 6 -0.03 -0.15 -0.06 0.05 -0.12 -0.07 0.00 -0.11 -0.14 10 1 -0.08 -0.39 -0.13 0.08 -0.14 -0.07 -0.14 -0.36 -0.21 11 1 -0.03 -0.15 0.18 0.10 -0.15 -0.06 -0.10 -0.04 0.21 12 6 -0.02 -0.01 0.00 0.07 -0.03 0.02 -0.05 0.01 -0.01 13 1 -0.05 -0.01 0.00 0.02 0.01 0.03 -0.26 0.12 0.01 14 1 -0.13 0.07 0.04 0.02 0.00 0.02 -0.19 0.12 0.09 15 1 0.12 0.04 0.05 0.15 -0.04 0.09 0.21 0.02 0.21 16 8 0.12 0.15 0.14 0.08 -0.12 -0.04 -0.07 0.06 -0.06 17 8 0.22 0.19 0.02 0.04 0.03 -0.01 -0.10 -0.10 0.00 18 8 -0.29 0.05 0.01 -0.12 -0.03 -0.06 -0.01 0.15 0.08 19 8 0.00 0.00 0.03 0.04 0.06 -0.01 -0.02 -0.04 0.00 20 1 -0.02 -0.24 0.14 0.04 -0.03 0.07 -0.03 -0.06 0.01 16 17 18 A A A Frequencies -- 630.6065 788.7244 866.4908 Red. masses -- 2.9219 1.5910 2.3948 Frc consts -- 0.6846 0.5831 1.0594 IR Inten -- 2.5883 1.4981 11.3886 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.07 0.02 -0.03 -0.01 -0.05 -0.29 0.31 0.13 2 6 0.03 -0.03 0.00 0.02 -0.02 0.00 0.05 0.08 0.02 3 1 -0.05 -0.05 0.00 -0.08 0.07 0.01 -0.19 0.00 0.02 4 1 0.04 -0.25 -0.07 0.05 -0.13 -0.11 0.08 -0.32 -0.15 5 6 0.12 0.02 0.05 0.04 -0.01 0.05 0.16 0.09 0.00 6 1 0.39 0.12 0.05 0.07 0.07 0.05 -0.01 0.02 0.00 7 6 -0.04 -0.16 0.17 0.01 -0.01 -0.03 0.06 0.04 -0.14 8 1 0.05 0.02 0.22 0.10 -0.07 -0.04 -0.01 0.02 -0.15 9 6 -0.03 -0.02 0.05 0.03 0.14 0.01 -0.01 0.03 0.08 10 1 0.10 0.48 0.19 -0.31 -0.23 -0.12 0.31 0.02 0.10 11 1 0.03 -0.06 -0.45 0.15 0.06 0.51 -0.15 0.14 -0.10 12 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 -0.07 0.01 0.03 13 1 0.10 0.08 0.02 -0.30 -0.13 -0.09 0.37 -0.06 0.04 14 1 -0.09 0.06 -0.13 0.34 -0.22 0.24 -0.12 0.06 -0.23 15 1 -0.02 0.03 -0.01 -0.28 -0.10 -0.04 -0.20 0.13 -0.25 16 8 0.01 0.14 -0.06 0.00 0.03 -0.02 -0.05 -0.13 0.05 17 8 -0.02 -0.06 0.03 -0.01 -0.01 0.00 -0.03 0.00 -0.02 18 8 -0.10 -0.08 -0.10 -0.04 -0.10 -0.05 -0.05 -0.05 -0.05 19 8 0.05 0.10 -0.05 0.00 0.01 0.01 -0.01 -0.03 0.06 20 1 0.05 -0.01 0.03 0.01 0.01 0.05 -0.02 -0.03 0.04 19 20 21 A A A Frequencies -- 887.2094 944.6517 957.3028 Red. masses -- 1.9714 2.8910 2.2927 Frc consts -- 0.9143 1.5200 1.2379 IR Inten -- 1.4725 9.0318 18.0331 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.36 0.34 0.06 0.04 0.16 -0.04 -0.02 -0.09 2 6 -0.03 0.13 -0.02 -0.09 0.06 -0.03 0.09 -0.07 0.00 3 1 0.12 -0.31 -0.03 0.22 -0.19 -0.03 -0.10 0.05 0.00 4 1 -0.12 0.05 0.24 -0.19 0.37 0.32 0.15 -0.29 -0.22 5 6 0.07 0.05 -0.10 -0.04 -0.08 -0.04 0.04 0.10 0.04 6 1 0.17 -0.23 -0.11 0.16 -0.24 -0.05 -0.05 0.17 0.04 7 6 -0.03 -0.06 0.10 0.15 0.06 0.04 -0.11 0.13 0.01 8 1 -0.12 -0.02 0.10 0.43 0.27 0.11 -0.22 0.34 0.05 9 6 0.01 -0.01 -0.03 0.01 0.01 0.01 -0.09 -0.02 -0.07 10 1 -0.27 0.05 -0.04 -0.02 0.06 0.02 -0.27 0.15 -0.04 11 1 0.15 -0.11 0.09 -0.14 0.13 0.02 -0.09 -0.01 -0.10 12 6 0.03 0.01 -0.04 -0.01 -0.02 -0.02 0.15 -0.06 -0.01 13 1 -0.33 0.03 -0.06 -0.05 0.09 0.01 -0.17 0.11 0.02 14 1 0.13 -0.07 0.19 -0.13 0.08 -0.01 0.05 0.02 0.19 15 1 0.06 -0.10 0.16 0.16 0.01 0.09 0.45 -0.11 0.32 16 8 -0.02 -0.12 0.06 0.02 0.03 -0.01 -0.02 -0.04 0.02 17 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.01 0.00 0.02 -0.05 -0.03 -0.21 0.00 -0.01 -0.09 19 8 0.01 0.03 -0.05 -0.02 -0.07 0.19 -0.01 -0.03 0.09 20 1 0.02 0.00 0.00 -0.03 0.01 0.07 -0.01 0.03 0.04 22 23 24 A A A Frequencies -- 1017.1497 1058.0122 1081.2437 Red. masses -- 2.2787 1.7731 2.6315 Frc consts -- 1.3890 1.1694 1.8126 IR Inten -- 4.7653 0.8279 31.0731 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.00 -0.05 -0.07 0.01 -0.12 0.34 -0.36 -0.13 2 6 0.02 -0.01 0.02 0.01 0.03 0.08 -0.06 -0.12 -0.05 3 1 -0.09 0.08 0.02 -0.25 0.30 0.09 0.29 -0.02 -0.05 4 1 0.06 -0.11 -0.10 0.08 -0.10 -0.18 -0.07 0.36 0.10 5 6 0.00 0.01 -0.02 -0.01 -0.06 -0.08 0.05 0.20 0.02 6 1 -0.11 0.08 -0.01 -0.34 0.05 -0.08 0.18 0.25 0.03 7 6 -0.07 -0.07 0.01 0.08 -0.01 -0.01 0.04 0.14 0.04 8 1 -0.15 0.16 0.05 -0.23 0.18 0.02 0.00 0.24 0.08 9 6 0.08 -0.11 0.03 0.11 0.01 0.11 0.12 -0.07 0.01 10 1 0.11 0.02 0.06 -0.08 0.19 0.14 0.25 -0.11 0.02 11 1 0.49 -0.41 -0.15 -0.01 0.09 0.07 0.23 -0.15 -0.03 12 6 -0.08 0.09 -0.04 -0.06 -0.03 -0.12 -0.08 0.02 -0.06 13 1 -0.24 -0.12 -0.12 -0.38 0.22 -0.06 -0.18 0.03 -0.07 14 1 0.20 -0.14 0.06 -0.28 0.14 0.06 -0.07 0.01 -0.02 15 1 -0.41 -0.05 -0.13 0.27 -0.05 0.21 -0.07 0.00 -0.02 16 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.05 0.04 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.06 0.14 -0.10 -0.02 -0.03 0.02 -0.06 -0.10 0.03 19 8 -0.01 -0.05 0.12 0.00 0.01 -0.02 0.00 0.02 -0.04 20 1 -0.02 0.07 -0.06 0.00 -0.02 0.00 0.01 -0.07 0.09 25 26 27 A A A Frequencies -- 1111.5347 1143.8491 1155.2635 Red. masses -- 2.2226 2.3311 1.9431 Frc consts -- 1.6179 1.7970 1.5280 IR Inten -- 15.5024 3.7416 0.2457 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.34 0.24 -0.03 0.03 0.00 0.06 -0.09 -0.08 2 6 0.10 0.05 -0.07 -0.03 0.04 0.05 -0.06 0.03 0.10 3 1 -0.03 -0.39 -0.08 -0.10 0.18 0.06 -0.10 0.36 0.11 4 1 0.03 -0.37 0.06 -0.01 0.07 0.01 -0.02 0.19 -0.01 5 6 -0.10 -0.08 0.13 0.06 -0.13 -0.01 0.13 -0.12 -0.04 6 1 0.04 -0.25 0.13 0.07 -0.20 -0.02 0.59 -0.12 -0.04 7 6 -0.08 0.15 0.02 0.09 0.15 -0.07 -0.14 0.06 0.02 8 1 0.02 0.21 0.05 0.02 0.41 0.00 -0.33 0.03 -0.01 9 6 0.11 -0.03 -0.01 -0.11 -0.12 -0.01 0.05 0.03 -0.06 10 1 0.27 -0.24 -0.05 -0.03 0.24 0.09 0.15 -0.31 -0.15 11 1 0.18 -0.09 0.03 0.05 -0.24 -0.35 0.06 0.02 0.12 12 6 -0.06 -0.02 -0.04 0.06 0.09 0.02 -0.03 -0.04 0.01 13 1 -0.06 0.06 -0.02 -0.11 -0.17 -0.08 0.13 0.04 0.04 14 1 -0.16 0.06 -0.07 0.42 -0.19 0.16 -0.15 0.06 -0.11 15 1 0.05 0.02 0.00 -0.26 -0.09 -0.01 0.09 0.06 -0.04 16 8 0.04 0.04 -0.04 0.02 0.04 -0.01 -0.01 0.02 0.01 17 8 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 18 8 0.00 -0.05 0.03 -0.03 -0.06 0.08 0.02 0.00 -0.02 19 8 0.00 0.01 -0.02 -0.01 0.01 -0.04 0.00 0.00 0.01 20 1 0.01 -0.02 0.03 0.00 -0.07 0.07 0.00 0.02 -0.02 28 29 30 A A A Frequencies -- 1206.3534 1275.0007 1287.8743 Red. masses -- 2.4442 4.4328 1.7094 Frc consts -- 2.0957 4.2457 1.6705 IR Inten -- 1.4593 5.9661 11.8787 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.05 -0.14 0.10 -0.05 0.05 -0.07 0.00 -0.13 2 6 0.06 0.00 0.07 -0.03 -0.01 -0.03 0.03 0.00 0.04 3 1 -0.24 0.17 0.07 0.09 -0.06 -0.03 -0.11 0.05 0.04 4 1 0.13 -0.17 -0.20 -0.06 0.04 0.08 0.08 -0.08 -0.12 5 6 -0.08 0.01 -0.16 0.05 0.01 0.05 -0.08 0.02 -0.09 6 1 -0.37 0.07 -0.16 -0.34 -0.03 0.05 0.38 0.14 -0.09 7 6 0.07 0.05 0.21 0.04 -0.05 0.02 -0.05 0.02 0.02 8 1 0.18 0.20 0.26 -0.59 0.11 0.01 0.53 -0.33 -0.02 9 6 0.02 -0.01 -0.15 0.03 0.02 -0.06 -0.04 -0.01 0.06 10 1 -0.02 -0.21 -0.21 -0.34 0.12 -0.07 0.40 -0.17 0.06 11 1 0.05 -0.03 0.10 0.11 -0.03 0.11 -0.12 0.05 -0.09 12 6 -0.03 0.01 0.09 -0.03 -0.03 0.06 0.03 0.02 -0.06 13 1 0.33 -0.13 0.07 0.18 -0.01 0.07 -0.17 0.02 -0.07 14 1 0.05 -0.05 -0.19 -0.08 0.01 -0.15 0.07 -0.01 0.16 15 1 -0.15 0.12 -0.18 -0.02 0.10 -0.11 0.03 -0.10 0.12 16 8 -0.01 -0.02 0.01 0.28 0.05 0.17 0.09 -0.01 0.09 17 8 0.02 0.01 0.01 -0.27 -0.04 -0.18 -0.07 0.00 -0.06 18 8 -0.03 -0.05 -0.02 0.00 0.01 -0.02 0.01 0.00 0.00 19 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1313.1286 1344.4085 1370.2619 Red. masses -- 1.2007 1.2071 1.2741 Frc consts -- 1.2198 1.2855 1.4095 IR Inten -- 1.7067 12.6088 0.9219 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.03 -0.04 0.06 0.03 -0.07 0.12 0.14 2 6 0.01 0.00 0.01 0.02 0.01 -0.03 0.01 0.00 -0.05 3 1 -0.02 0.00 0.01 -0.05 -0.08 -0.03 -0.04 0.01 -0.04 4 1 0.01 -0.01 -0.02 -0.03 -0.02 0.10 -0.06 0.10 0.17 5 6 -0.02 -0.01 -0.03 -0.06 -0.05 0.00 0.02 -0.09 0.00 6 1 0.24 0.18 -0.02 0.34 0.62 0.03 -0.12 0.66 0.03 7 6 -0.02 0.00 -0.07 0.01 -0.05 -0.02 0.04 0.06 0.03 8 1 0.46 0.19 0.01 -0.14 0.43 0.09 -0.20 -0.38 -0.10 9 6 0.00 0.04 0.01 0.05 -0.03 -0.02 -0.05 0.02 0.01 10 1 -0.41 0.24 0.02 -0.06 0.01 -0.03 0.09 -0.05 0.01 11 1 0.48 -0.30 0.02 -0.35 0.26 0.03 0.25 -0.19 -0.05 12 6 -0.03 -0.06 0.03 0.01 0.03 0.02 -0.02 -0.01 -0.02 13 1 0.15 0.06 0.09 -0.06 -0.06 -0.02 0.09 0.04 0.02 14 1 -0.17 0.05 -0.11 0.04 0.00 -0.04 0.03 -0.04 0.06 15 1 0.10 0.07 -0.05 -0.12 0.00 -0.06 0.11 0.01 0.06 16 8 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.04 0.00 0.00 0.02 0.01 0.00 -0.03 19 8 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 20 1 -0.01 0.02 -0.06 -0.01 0.06 -0.13 0.02 -0.14 0.30 34 35 36 A A A Frequencies -- 1390.9350 1401.1652 1414.4287 Red. masses -- 1.3006 1.2269 1.6696 Frc consts -- 1.4825 1.4192 1.9680 IR Inten -- 13.4027 48.2372 2.6367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 -0.12 0.06 -0.04 0.00 -0.03 -0.03 -0.15 2 6 0.02 0.00 0.03 -0.02 0.01 0.00 0.03 0.00 0.02 3 1 -0.07 -0.05 0.02 0.06 -0.02 0.00 -0.12 -0.09 0.01 4 1 0.05 -0.05 -0.07 0.00 -0.04 -0.03 0.03 -0.04 -0.01 5 6 -0.09 0.03 0.00 0.02 0.01 0.00 -0.11 0.05 0.01 6 1 0.43 -0.18 -0.01 -0.06 -0.05 0.00 0.43 -0.18 0.00 7 6 0.04 0.05 -0.01 -0.03 -0.09 -0.03 0.15 -0.06 -0.01 8 1 -0.24 -0.35 -0.14 0.13 0.44 0.11 -0.52 0.19 0.00 9 6 0.07 -0.06 0.00 -0.02 0.04 0.01 -0.11 0.08 0.00 10 1 -0.35 0.32 0.06 0.15 -0.18 -0.04 0.29 -0.21 -0.04 11 1 -0.11 0.07 0.04 -0.02 0.04 -0.02 0.31 -0.22 -0.03 12 6 -0.02 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 13 1 0.01 -0.05 0.00 0.02 0.06 0.01 0.10 0.10 0.03 14 1 0.02 -0.02 -0.09 0.03 -0.03 0.07 0.04 -0.05 0.12 15 1 -0.06 0.04 -0.06 0.06 0.01 0.02 0.13 0.01 0.05 16 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.02 0.01 -0.03 0.05 0.02 0.00 -0.02 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.04 0.02 -0.02 0.01 0.00 0.00 20 1 0.02 -0.22 0.46 0.03 -0.36 0.73 -0.01 0.07 -0.16 37 38 39 A A A Frequencies -- 1419.0075 1427.9121 1494.4006 Red. masses -- 1.2807 1.2648 1.0658 Frc consts -- 1.5193 1.5194 1.4023 IR Inten -- 14.0471 1.9112 5.1745 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.28 0.26 -0.10 0.06 0.07 0.14 0.04 0.41 2 6 0.07 -0.12 -0.04 0.01 -0.03 -0.01 -0.03 -0.01 -0.01 3 1 -0.22 0.46 0.00 -0.04 0.12 0.00 0.30 0.32 0.01 4 1 0.00 0.49 0.21 0.00 0.12 0.04 0.03 -0.23 -0.18 5 6 -0.02 0.04 0.01 0.00 0.01 0.01 -0.03 0.00 -0.01 6 1 0.03 -0.15 0.01 0.01 -0.06 0.00 0.08 0.01 -0.01 7 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 8 1 0.02 0.07 0.01 0.05 0.05 0.01 -0.02 0.03 0.00 9 6 0.00 0.01 0.00 0.04 -0.02 0.00 -0.04 -0.01 -0.04 10 1 0.01 -0.01 0.00 -0.06 0.08 0.02 0.32 0.35 0.11 11 1 -0.01 0.01 0.00 -0.09 0.08 0.05 0.05 -0.05 0.47 12 6 0.03 -0.01 0.01 -0.12 0.04 -0.05 0.00 0.00 0.01 13 1 -0.13 0.04 0.01 0.52 -0.13 -0.03 -0.09 -0.10 -0.04 14 1 -0.10 0.09 -0.04 0.39 -0.33 0.17 0.01 -0.01 -0.16 15 1 -0.10 -0.01 -0.09 0.40 0.05 0.37 0.07 0.02 0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.03 0.05 0.00 0.04 -0.07 0.00 -0.02 0.01 40 41 42 A A A Frequencies -- 1495.7603 1501.9869 1505.4355 Red. masses -- 1.0695 1.0459 1.0384 Frc consts -- 1.4097 1.3902 1.3865 IR Inten -- 2.5046 9.6415 8.4889 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.06 -0.42 0.42 -0.16 0.17 -0.01 0.00 -0.03 2 6 0.03 0.01 0.01 0.02 0.01 -0.04 0.00 0.00 0.00 3 1 -0.35 -0.32 -0.01 -0.47 0.23 -0.01 -0.03 -0.02 0.00 4 1 -0.05 0.21 0.23 -0.20 -0.38 0.55 -0.01 0.02 0.02 5 6 0.04 0.00 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 6 1 -0.09 0.00 0.01 0.03 -0.09 -0.03 -0.02 0.00 0.00 7 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.04 0.01 0.04 -0.02 0.00 0.03 -0.03 0.00 9 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.02 10 1 0.30 0.33 0.10 -0.03 -0.01 0.00 0.03 -0.05 0.01 11 1 0.03 -0.03 0.46 0.00 0.00 -0.03 -0.04 0.01 -0.07 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 13 1 -0.06 -0.12 -0.04 0.01 0.00 0.00 -0.37 0.24 0.06 14 1 -0.02 0.01 -0.13 -0.01 0.00 0.01 0.36 -0.30 -0.29 15 1 0.05 -0.02 0.06 -0.01 -0.01 0.00 0.36 0.47 -0.35 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.02 -0.03 43 44 45 A A A Frequencies -- 1510.4900 3050.7441 3053.7328 Red. masses -- 1.0622 1.0367 1.0813 Frc consts -- 1.4279 5.6846 5.9409 IR Inten -- 9.1130 24.1090 2.6819 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 7 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.07 8 1 0.02 0.00 0.00 0.01 0.02 -0.08 -0.07 -0.22 0.89 9 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 10 1 0.08 0.19 0.04 0.00 0.00 -0.01 0.03 0.10 -0.33 11 1 -0.07 0.02 0.20 -0.01 -0.01 0.00 -0.06 -0.08 0.01 12 6 -0.01 -0.04 -0.03 -0.04 0.01 -0.03 0.00 0.00 -0.01 13 1 0.20 0.59 0.20 -0.07 -0.19 0.60 -0.01 -0.02 0.07 14 1 0.04 -0.05 0.57 0.35 0.47 -0.01 0.02 0.03 0.00 15 1 -0.20 0.07 -0.32 0.21 -0.36 -0.26 0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.9805 3065.7463 3102.7071 Red. masses -- 1.0366 1.0648 1.1000 Frc consts -- 5.7338 5.8963 6.2394 IR Inten -- 10.4502 17.9988 0.2358 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.38 -0.13 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.04 0.70 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 -0.51 0.02 -0.18 0.00 0.00 0.00 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 -0.01 0.12 7 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.01 8 1 0.00 -0.01 0.04 -0.03 -0.08 0.32 0.01 0.02 -0.08 9 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 -0.04 -0.06 0.03 10 1 0.00 0.01 -0.02 -0.08 -0.21 0.73 0.04 0.10 -0.39 11 1 0.00 0.00 0.00 0.31 0.43 -0.02 0.40 0.56 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 -0.03 13 1 0.00 0.00 0.01 0.00 0.01 -0.03 -0.04 -0.11 0.37 14 1 0.00 0.01 0.00 0.01 0.02 0.00 -0.26 -0.35 0.00 15 1 0.00 0.00 0.00 0.04 -0.08 -0.06 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3110.7624 3124.6238 3131.4069 Red. masses -- 1.0866 1.1024 1.1016 Frc consts -- 6.1952 6.3414 6.3641 IR Inten -- 5.0957 37.2225 25.3312 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.10 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.04 0.95 0.00 0.00 0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.03 0.10 -0.01 -0.01 0.06 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.03 -0.01 -0.01 0.00 10 1 -0.01 -0.01 0.06 -0.03 -0.09 0.34 0.00 -0.01 0.01 11 1 -0.02 -0.03 0.00 -0.26 -0.36 0.00 0.09 0.12 0.00 12 6 0.00 -0.01 0.01 0.04 0.04 -0.05 0.01 -0.07 -0.05 13 1 0.01 0.02 -0.07 -0.05 -0.18 0.57 -0.02 -0.09 0.23 14 1 0.04 0.06 0.00 -0.31 -0.42 -0.01 0.27 0.34 -0.02 15 1 0.01 -0.01 -0.01 -0.07 0.13 0.08 -0.38 0.62 0.44 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3145.7344 3161.0607 3833.7141 Red. masses -- 1.1018 1.1021 1.0685 Frc consts -- 6.4238 6.4886 9.2527 IR Inten -- 14.1677 5.1812 36.0942 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.22 0.06 0.40 0.70 -0.23 0.00 0.00 0.00 2 6 -0.04 0.02 -0.08 -0.07 -0.06 0.02 0.00 0.00 0.00 3 1 0.00 -0.04 0.67 -0.01 0.00 -0.15 0.00 0.00 0.00 4 1 0.61 -0.03 0.20 0.48 -0.03 0.17 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.24 0.00 0.00 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.16 0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 828.913071591.245532147.89579 X 0.99512 -0.09845 -0.00691 Y 0.09848 0.99513 0.00350 Z 0.00653 -0.00416 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10449 0.05443 0.04032 Rotational constants (GHZ): 2.17724 1.13417 0.84024 Zero-point vibrational energy 435384.6 (Joules/Mol) 104.05942 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.21 106.62 119.28 176.82 255.75 (Kelvin) 292.95 338.12 342.86 394.50 430.43 459.95 551.67 585.36 693.80 849.84 907.30 1134.80 1246.69 1276.49 1359.14 1377.34 1463.45 1522.24 1555.67 1599.25 1645.74 1662.16 1735.67 1834.44 1852.96 1889.30 1934.30 1971.50 2001.24 2015.96 2035.04 2041.63 2054.44 2150.11 2152.06 2161.02 2165.98 2173.26 4389.33 4393.63 4408.38 4410.92 4464.10 4475.69 4495.63 4505.39 4526.00 4548.06 5515.85 Zero-point correction= 0.165829 (Hartree/Particle) Thermal correction to Energy= 0.176913 Thermal correction to Enthalpy= 0.177857 Thermal correction to Gibbs Free Energy= 0.128271 Sum of electronic and zero-point Energies= -497.696843 Sum of electronic and thermal Energies= -497.685760 Sum of electronic and thermal Enthalpies= -497.684816 Sum of electronic and thermal Free Energies= -497.734401 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.014 38.483 104.361 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.428 Vibrational 109.237 32.522 32.942 Vibration 1 0.596 1.976 4.627 Vibration 2 0.599 1.966 4.041 Vibration 3 0.600 1.961 3.821 Vibration 4 0.610 1.930 3.054 Vibration 5 0.628 1.870 2.352 Vibration 6 0.639 1.835 2.100 Vibration 7 0.655 1.787 1.840 Vibration 8 0.656 1.782 1.816 Vibration 9 0.677 1.721 1.570 Vibration 10 0.692 1.675 1.422 Vibration 11 0.706 1.636 1.312 Vibration 12 0.753 1.506 1.026 Vibration 13 0.772 1.455 0.938 Vibration 14 0.838 1.290 0.704 Vibration 15 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.998563D-59 -59.000625 -135.853959 Total V=0 0.188526D+18 17.275371 39.778011 Vib (Bot) 0.134306D-72 -72.871904 -167.793759 Vib (Bot) 1 0.375314D+01 0.574394 1.322592 Vib (Bot) 2 0.278143D+01 0.444269 1.022967 Vib (Bot) 3 0.248305D+01 0.394986 0.909489 Vib (Bot) 4 0.166173D+01 0.220561 0.507859 Vib (Bot) 5 0.113080D+01 0.053386 0.122925 Vib (Bot) 6 0.977924D+00 -0.009695 -0.022324 Vib (Bot) 7 0.836238D+00 -0.077670 -0.178842 Vib (Bot) 8 0.823461D+00 -0.084357 -0.194239 Vib (Bot) 9 0.703324D+00 -0.152845 -0.351938 Vib (Bot) 10 0.636001D+00 -0.196542 -0.452555 Vib (Bot) 11 0.588139D+00 -0.230520 -0.530792 Vib (Bot) 12 0.470418D+00 -0.327516 -0.754133 Vib (Bot) 13 0.435885D+00 -0.360628 -0.830376 Vib (Bot) 14 0.346173D+00 -0.460707 -1.060816 Vib (Bot) 15 0.255221D+00 -0.593083 -1.365625 Vib (V=0) 0.253566D+04 3.404092 7.838211 Vib (V=0) 1 0.428630D+01 0.632082 1.455423 Vib (V=0) 2 0.332602D+01 0.521925 1.201776 Vib (V=0) 3 0.303289D+01 0.481857 1.109518 Vib (V=0) 4 0.223532D+01 0.349340 0.804386 Vib (V=0) 5 0.173641D+01 0.239652 0.551819 Vib (V=0) 6 0.159833D+01 0.203667 0.468961 Vib (V=0) 7 0.147432D+01 0.168591 0.388195 Vib (V=0) 8 0.146337D+01 0.165355 0.380744 Vib (V=0) 9 0.136294D+01 0.134477 0.309644 Vib (V=0) 10 0.130901D+01 0.116943 0.269271 Vib (V=0) 11 0.127195D+01 0.104470 0.240551 Vib (V=0) 12 0.118651D+01 0.074271 0.171015 Vib (V=0) 13 0.116332D+01 0.065700 0.151280 Vib (V=0) 14 0.110814D+01 0.044595 0.102684 Vib (V=0) 15 0.106137D+01 0.025867 0.059562 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.602526D+06 5.779976 13.308887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005593 -0.000004096 -0.000001451 2 6 -0.000002836 0.000002666 0.000004758 3 1 -0.000002011 0.000000989 0.000002445 4 1 -0.000008621 0.000000836 -0.000003217 5 6 0.000032046 -0.000012176 -0.000027207 6 1 -0.000011153 0.000002439 0.000009627 7 6 0.000007909 -0.000016350 0.000029425 8 1 -0.000005326 0.000003450 -0.000009238 9 6 0.000012220 0.000001219 -0.000001551 10 1 -0.000000874 0.000000389 -0.000007122 11 1 -0.000003406 0.000002751 0.000002211 12 6 -0.000008472 0.000000037 -0.000004536 13 1 -0.000001876 0.000000691 0.000005615 14 1 0.000000536 -0.000003718 0.000002523 15 1 0.000001585 0.000004849 -0.000004848 16 8 0.000042314 0.000007269 0.000061403 17 8 -0.000060507 0.000006448 -0.000049811 18 8 -0.000008152 0.000006686 0.000004610 19 8 -0.000010173 -0.000005446 0.000001484 20 1 0.000021202 0.000001067 -0.000015118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061403 RMS 0.000016741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078442 RMS 0.000009960 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 --- 0.00172 0.00216 0.00252 0.00313 0.00358 Eigenvalues --- 0.00713 0.01428 0.03473 0.03629 0.03876 Eigenvalues --- 0.04098 0.04388 0.04488 0.04515 0.04566 Eigenvalues --- 0.05369 0.05488 0.06531 0.07182 0.07281 Eigenvalues --- 0.10660 0.12250 0.12556 0.13215 0.14114 Eigenvalues --- 0.14623 0.15981 0.16846 0.18192 0.18731 Eigenvalues --- 0.18807 0.20326 0.21218 0.24503 0.28291 Eigenvalues --- 0.28477 0.29862 0.31220 0.31923 0.32277 Eigenvalues --- 0.33321 0.33628 0.33838 0.34063 0.34188 Eigenvalues --- 0.34360 0.34649 0.34768 0.34836 0.35049 Eigenvalues --- 0.35216 0.44243 0.52690 0.53769 Angle between quadratic step and forces= 79.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042301 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 -0.00001 0.00000 -0.00002 -0.00002 2.05504 R2 2.06005 0.00000 0.00000 -0.00001 -0.00001 2.06005 R3 2.05685 -0.00001 0.00000 -0.00003 -0.00003 2.05682 R4 2.85477 0.00000 0.00000 -0.00002 -0.00002 2.85474 R5 2.05804 0.00001 0.00000 0.00005 0.00005 2.05808 R6 2.89489 -0.00001 0.00000 -0.00001 -0.00001 2.89488 R7 2.75602 -0.00002 0.00000 -0.00010 -0.00010 2.75592 R8 2.06884 0.00001 0.00000 0.00003 0.00003 2.06887 R9 2.87511 -0.00001 0.00000 -0.00004 -0.00004 2.87507 R10 2.68344 0.00000 0.00000 0.00003 0.00003 2.68346 R11 2.06334 -0.00001 0.00000 -0.00002 -0.00002 2.06332 R12 2.06071 0.00000 0.00000 -0.00002 -0.00002 2.06069 R13 2.87689 0.00001 0.00000 0.00003 0.00003 2.87692 R14 2.06157 -0.00001 0.00000 -0.00002 -0.00002 2.06155 R15 2.06034 0.00000 0.00000 -0.00001 -0.00001 2.06032 R16 2.05812 -0.00001 0.00000 -0.00002 -0.00002 2.05810 R17 2.45641 -0.00008 0.00000 -0.00016 -0.00016 2.45625 R18 2.69843 -0.00001 0.00000 -0.00001 -0.00001 2.69841 R19 1.81839 -0.00002 0.00000 -0.00005 -0.00005 1.81834 A1 1.89486 0.00000 0.00000 -0.00001 -0.00001 1.89485 A2 1.90136 0.00000 0.00000 -0.00003 -0.00003 1.90133 A3 1.91599 0.00000 0.00000 -0.00002 -0.00002 1.91596 A4 1.90534 0.00000 0.00000 0.00003 0.00003 1.90536 A5 1.93427 0.00000 0.00000 0.00002 0.00002 1.93429 A6 1.91162 0.00000 0.00000 0.00002 0.00002 1.91165 A7 1.94152 0.00000 0.00000 -0.00001 -0.00001 1.94151 A8 1.99532 -0.00001 0.00000 -0.00007 -0.00007 1.99525 A9 1.91035 0.00001 0.00000 0.00019 0.00019 1.91054 A10 1.93357 0.00000 0.00000 -0.00013 -0.00013 1.93344 A11 1.85502 0.00000 0.00000 0.00007 0.00007 1.85509 A12 1.81872 -0.00001 0.00000 -0.00004 -0.00004 1.81868 A13 1.88463 0.00000 0.00000 0.00003 0.00003 1.88466 A14 1.97361 0.00001 0.00000 0.00012 0.00012 1.97372 A15 1.93374 -0.00001 0.00000 -0.00008 -0.00008 1.93366 A16 1.91531 0.00000 0.00000 0.00000 0.00000 1.91531 A17 1.76982 0.00000 0.00000 -0.00008 -0.00008 1.76973 A18 1.97385 0.00000 0.00000 0.00000 0.00000 1.97385 A19 1.89726 0.00000 0.00000 0.00000 0.00000 1.89727 A20 1.88078 0.00000 0.00000 0.00003 0.00003 1.88081 A21 1.97302 0.00000 0.00000 -0.00002 -0.00002 1.97300 A22 1.85748 0.00000 0.00000 0.00002 0.00002 1.85750 A23 1.93064 0.00000 0.00000 -0.00004 -0.00004 1.93060 A24 1.92038 0.00000 0.00000 0.00001 0.00001 1.92039 A25 1.93774 0.00000 0.00000 0.00002 0.00002 1.93776 A26 1.94701 0.00000 0.00000 0.00001 0.00001 1.94702 A27 1.93477 0.00000 0.00000 -0.00001 -0.00001 1.93476 A28 1.87428 0.00000 0.00000 0.00001 0.00001 1.87429 A29 1.88257 0.00000 0.00000 -0.00002 -0.00002 1.88255 A30 1.88478 0.00000 0.00000 -0.00002 -0.00002 1.88475 A31 1.95806 0.00001 0.00000 0.00006 0.00006 1.95812 A32 1.89520 -0.00001 0.00000 -0.00002 -0.00002 1.89518 A33 1.77244 -0.00002 0.00000 -0.00011 -0.00011 1.77233 D1 -1.04146 0.00000 0.00000 0.00059 0.00059 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POINCARE Job cpu time: 3 days 2 hours 26 minutes 36.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 04:05:18 2017.