Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7344049/Gau-93947.inp" -scrdir="/scratch/7344049/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 93952. 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 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=24-hp-rs-avtz-17ooh-ts22.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.55473 -1.06363 -0.31712 1 -2.58177 -0.61902 -1.3165 1 -2.58389 -2.15481 -0.41679 1 -3.44486 -0.74244 0.23291 6 -1.28956 -0.6363 0.42319 1 -1.29998 -1.02292 1.44999 6 0. -1.0618 -0.28842 1 0. -0.67807 -1.314 1 -0.00001 -2.15682 -0.36229 6 1.28955 -0.63631 0.42319 1 1.29997 -1.02293 1.44999 6 2.55473 -1.06363 -0.31712 1 2.58177 -0.61902 -1.3165 1 3.44485 -0.74245 0.23291 1 2.58388 -2.15482 -0.41679 8 -1.31078 0.7989 0.67565 8 -1.18681 1.51462 -0.50029 1 0.00001 1.6671 -0.57122 8 1.31078 0.79889 0.67565 8 1.18683 1.51462 -0.50028 Add virtual bond connecting atoms O17 and H18 Dist= 2.27D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0972 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5331 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4574 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.095 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5331 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0972 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5269 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4574 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3822 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1987 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1987 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6419 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4634 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4324 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1659 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3703 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.319 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.2193 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 110.3361 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1557 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.6467 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.4671 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7232 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.9478 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.5222 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.6542 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.7233 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.9477 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.1558 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2193 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.467 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3191 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 100.6467 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 110.336 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.4635 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.3703 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.1658 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6419 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7121 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.4324 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.1772 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.8301 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 163.8702 calculate D2E/DX2 analytically ! ! A34 A(10,19,20) 111.1775 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.8302 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 175.8613 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -60.1745 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.5362 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -64.0178 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 59.9463 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -174.343 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 55.6959 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.6601 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.6293 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 55.5729 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -60.2859 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,10) 179.463 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 179.6263 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 63.7675 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -56.4836 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -69.5301 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 174.6111 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 54.36 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -68.6155 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 174.8658 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 58.0791 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 56.4836 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -179.4628 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -54.36 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -179.6263 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -55.5727 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 69.5301 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -63.7676 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 60.286 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -174.6111 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.1747 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -179.66 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -59.9462 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -175.861 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -55.6956 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 64.0182 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -65.5358 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 54.6296 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 174.3434 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -58.0797 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -174.8664 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 68.6148 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -91.666 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 34.4009 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -34.4007 calculate D2E/DX2 analytically ! ! D46 D(10,19,20,18) 91.666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554732 -1.063625 -0.317115 2 1 0 -2.581771 -0.619015 -1.316495 3 1 0 -2.583892 -2.154809 -0.416785 4 1 0 -3.444856 -0.742438 0.232910 5 6 0 -1.289555 -0.636304 0.423194 6 1 0 -1.299979 -1.022924 1.449993 7 6 0 -0.000004 -1.061795 -0.288418 8 1 0 -0.000004 -0.678067 -1.313999 9 1 0 -0.000006 -2.156823 -0.362292 10 6 0 1.289550 -0.636310 0.423194 11 1 0 1.299974 -1.022929 1.449992 12 6 0 2.554725 -1.063633 -0.317118 13 1 0 2.581766 -0.619018 -1.316495 14 1 0 3.444851 -0.742452 0.232908 15 1 0 2.583879 -2.154816 -0.416793 16 8 0 -1.310781 0.798896 0.675649 17 8 0 -1.186812 1.514623 -0.500290 18 1 0 0.000014 1.667096 -0.571215 19 8 0 1.310780 0.798891 0.675649 20 8 0 1.186828 1.514616 -0.500276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094152 0.000000 3 H 1.096114 1.779929 0.000000 4 H 1.094536 1.777865 1.777120 0.000000 5 C 1.526870 2.167173 2.164886 2.166286 0.000000 6 H 2.167656 3.075644 2.532678 2.482028 1.097224 7 C 2.554890 2.813986 2.808493 3.498682 1.533094 8 H 2.769308 2.582443 3.108414 3.776781 2.163914 9 H 2.779163 3.152914 2.584461 3.771172 2.142873 10 C 3.938167 4.244284 4.244403 4.739417 2.579105 11 H 4.240646 4.783779 4.455381 4.906463 2.812375 12 C 5.109457 5.251669 5.254140 6.033297 3.938167 13 H 5.251671 5.163537 5.463713 6.223830 4.244284 14 H 6.033297 6.223830 6.225961 6.889707 4.739417 15 H 5.254137 5.463706 5.167771 6.225959 4.244402 16 O 2.449894 2.755817 3.396851 2.669458 1.457389 17 O 2.924401 2.676661 3.927281 3.275770 2.343046 18 H 3.748084 3.528082 4.615991 4.280140 2.820902 19 O 4.404172 4.596852 5.008615 5.018744 2.980815 20 O 4.547543 4.406919 5.262127 5.204263 3.407598 6 7 8 9 10 6 H 0.000000 7 C 2.171064 0.000000 8 H 3.073843 1.095018 0.000000 9 H 2.502006 1.097517 1.758541 0.000000 10 C 2.812374 1.533094 2.163916 2.142873 0.000000 11 H 2.599953 2.171065 3.073844 2.502007 1.097222 12 C 4.240646 2.554891 2.769309 2.779165 1.526871 13 H 4.783779 2.813988 2.582446 3.152918 2.167173 14 H 4.906462 3.498684 3.776783 3.771173 2.166287 15 H 4.455381 2.808492 3.108411 2.584461 2.164885 16 O 1.979584 2.471787 2.803258 3.395840 2.980817 17 O 3.202430 2.844527 2.622694 3.860967 3.407595 18 H 3.607142 2.743505 2.459983 3.829622 2.820892 19 O 3.276382 2.471787 2.803259 3.395840 1.457390 20 O 4.053007 2.844529 2.622704 3.860969 2.343039 11 12 13 14 15 11 H 0.000000 12 C 2.167656 0.000000 13 H 3.075644 1.094152 0.000000 14 H 2.482027 1.094536 1.777864 0.000000 15 H 2.532680 1.096114 1.779928 1.777120 0.000000 16 O 3.276384 4.404173 4.596851 5.018746 5.008615 17 O 4.053008 4.547533 4.406903 5.204255 5.262116 18 H 3.607133 3.748065 3.528059 4.280121 4.615974 19 O 1.979584 2.449894 2.755814 2.669460 3.396851 20 O 3.202418 2.924390 2.676651 3.275757 3.927270 16 17 18 19 20 16 O 0.000000 17 O 1.382196 0.000000 18 H 2.006645 1.198680 0.000000 19 O 2.621561 2.851854 2.006628 0.000000 20 O 2.851860 2.373640 1.198670 1.382182 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554732 -1.063625 -0.317115 2 1 0 -2.581771 -0.619015 -1.316495 3 1 0 -2.583892 -2.154809 -0.416785 4 1 0 -3.444856 -0.742439 0.232910 5 6 0 -1.289555 -0.636304 0.423194 6 1 0 -1.299979 -1.022924 1.449993 7 6 0 -0.000004 -1.061795 -0.288418 8 1 0 -0.000004 -0.678067 -1.313999 9 1 0 -0.000006 -2.156823 -0.362292 10 6 0 1.289550 -0.636310 0.423194 11 1 0 1.299974 -1.022929 1.449992 12 6 0 2.554725 -1.063633 -0.317118 13 1 0 2.581766 -0.619018 -1.316495 14 1 0 3.444851 -0.742452 0.232908 15 1 0 2.583879 -2.154816 -0.416793 16 8 0 -1.310781 0.798896 0.675649 17 8 0 -1.186812 1.514623 -0.500290 18 1 0 0.000014 1.667096 -0.571215 19 8 0 1.310780 0.798891 0.675649 20 8 0 1.186828 1.514616 -0.500276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4602728 1.2910278 0.9802845 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 520.3071702198 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 = 520.2948050389 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.57D-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) = -497.844450748 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 0.97083583D+02 **** Warning!!: The largest beta MO coefficient is 0.98393263D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-01 1.30D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 5.71D-03 2.07D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-04 2.56D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-06 2.59D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.19D-08 2.77D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-09 2.65D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-11 3.21D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-13 3.90D-08. 23 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.18D-14 1.33D-08. 18 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.21D-14 1.26D-08. 7 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.84D-15 6.54D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.74D-14 1.36D-08. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 6.66D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 6.93D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-14 7.32D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 7.49D-15 4.53D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-14 6.95D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.22D-15 5.18D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 8.69D-15 4.78D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 5.79D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.83D-15 4.46D-09. 5 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-14 5.61D-09. 5 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-14 6.88D-09. 5 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 2.64D-14 8.73D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 4.64D-15 3.13D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 5.28D-15 3.66D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 8.43D-15 6.70D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 8.87D-15 6.17D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 4.80D-15 3.43D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 5.38D-15 4.31D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 5.83D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 5.86D-15 3.99D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-14 7.52D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 7.64D-15 5.29D-09. 2 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 4.65D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 600 with 63 vectors. 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 -- -19.35005 -19.35005 -19.31360 -19.31359 -10.36545 Alpha occ. eigenvalues -- -10.36545 -10.30984 -10.29358 -10.29357 -1.26859 Alpha occ. eigenvalues -- -1.24589 -1.02161 -0.97901 -0.90406 -0.85445 Alpha occ. eigenvalues -- -0.80703 -0.71066 -0.70878 -0.63781 -0.62048 Alpha occ. eigenvalues -- -0.59680 -0.58339 -0.56927 -0.54421 -0.53011 Alpha occ. eigenvalues -- -0.51246 -0.50011 -0.49024 -0.48470 -0.48036 Alpha occ. eigenvalues -- -0.45445 -0.43959 -0.43053 -0.40976 -0.38434 Alpha occ. eigenvalues -- -0.36947 -0.33937 Alpha virt. eigenvalues -- 0.02405 0.03313 0.03481 0.04357 0.05238 Alpha virt. eigenvalues -- 0.05333 0.05753 0.06789 0.07517 0.07670 Alpha virt. eigenvalues -- 0.08122 0.08465 0.10462 0.10697 0.11092 Alpha virt. eigenvalues -- 0.11353 0.11994 0.12076 0.12904 0.13466 Alpha virt. eigenvalues -- 0.13587 0.14244 0.14398 0.14806 0.15189 Alpha virt. eigenvalues -- 0.15344 0.16052 0.16541 0.17239 0.17838 Alpha virt. eigenvalues -- 0.18577 0.18905 0.19487 0.19765 0.20619 Alpha virt. eigenvalues -- 0.20847 0.21226 0.21636 0.22675 0.22752 Alpha virt. eigenvalues -- 0.23299 0.23916 0.24364 0.24669 0.24994 Alpha virt. eigenvalues -- 0.25673 0.26347 0.27540 0.28043 0.28194 Alpha virt. eigenvalues -- 0.28486 0.29323 0.29635 0.30302 0.30869 Alpha virt. eigenvalues -- 0.31433 0.31469 0.31609 0.31907 0.33368 Alpha virt. eigenvalues -- 0.33608 0.34059 0.34535 0.34794 0.35703 Alpha virt. eigenvalues -- 0.36149 0.36525 0.36687 0.37463 0.37523 Alpha virt. eigenvalues -- 0.38169 0.38690 0.39040 0.39270 0.39943 Alpha virt. eigenvalues -- 0.40449 0.41054 0.41650 0.42089 0.43049 Alpha virt. eigenvalues -- 0.43175 0.43600 0.43808 0.44416 0.45039 Alpha virt. eigenvalues -- 0.45278 0.45472 0.45735 0.46452 0.47072 Alpha virt. eigenvalues -- 0.48025 0.48374 0.48937 0.48985 0.50197 Alpha virt. eigenvalues -- 0.50520 0.51316 0.51348 0.52040 0.52456 Alpha virt. eigenvalues -- 0.53026 0.53114 0.53299 0.54534 0.54796 Alpha virt. eigenvalues -- 0.55331 0.55574 0.57352 0.57951 0.58315 Alpha virt. eigenvalues -- 0.58352 0.58777 0.59158 0.60774 0.60939 Alpha virt. eigenvalues -- 0.61797 0.62873 0.63721 0.64237 0.64344 Alpha virt. eigenvalues -- 0.66048 0.66237 0.66732 0.67050 0.68149 Alpha virt. eigenvalues -- 0.69435 0.70111 0.71530 0.72363 0.72646 Alpha virt. eigenvalues -- 0.73308 0.74038 0.75380 0.76571 0.76736 Alpha virt. eigenvalues -- 0.77576 0.78241 0.78620 0.79614 0.79704 Alpha virt. eigenvalues -- 0.80320 0.80650 0.81065 0.81616 0.81835 Alpha virt. eigenvalues -- 0.84015 0.84748 0.86089 0.86201 0.86472 Alpha virt. eigenvalues -- 0.86904 0.87696 0.88430 0.88945 0.90391 Alpha virt. eigenvalues -- 0.90633 0.91011 0.91304 0.92273 0.92844 Alpha virt. eigenvalues -- 0.93038 0.94114 0.94679 0.95340 0.95754 Alpha virt. eigenvalues -- 0.96534 0.96581 0.97486 0.97733 0.97922 Alpha virt. eigenvalues -- 0.99203 0.99362 1.00491 1.02096 1.02625 Alpha virt. eigenvalues -- 1.03226 1.04096 1.04684 1.06287 1.06583 Alpha virt. eigenvalues -- 1.07074 1.07152 1.07285 1.07983 1.08216 Alpha virt. eigenvalues -- 1.08723 1.09812 1.10341 1.10700 1.12077 Alpha virt. eigenvalues -- 1.12339 1.13547 1.14415 1.14611 1.15407 Alpha virt. eigenvalues -- 1.15430 1.16748 1.17570 1.18493 1.19153 Alpha virt. eigenvalues -- 1.19847 1.20789 1.21085 1.21668 1.21700 Alpha virt. eigenvalues -- 1.23900 1.23983 1.25747 1.26578 1.26896 Alpha virt. eigenvalues -- 1.28018 1.28586 1.29241 1.29754 1.30335 Alpha virt. eigenvalues -- 1.31051 1.32023 1.32261 1.32327 1.33264 Alpha virt. eigenvalues -- 1.36167 1.36197 1.37357 1.38128 1.38631 Alpha virt. eigenvalues -- 1.39061 1.39514 1.40575 1.41660 1.41900 Alpha virt. eigenvalues -- 1.43916 1.44384 1.45544 1.46815 1.47045 Alpha virt. eigenvalues -- 1.47972 1.49270 1.49473 1.50401 1.50830 Alpha virt. eigenvalues -- 1.52057 1.52219 1.52487 1.54430 1.54539 Alpha virt. eigenvalues -- 1.55509 1.56546 1.57066 1.57715 1.58468 Alpha virt. eigenvalues -- 1.58602 1.59374 1.60367 1.61599 1.61816 Alpha virt. eigenvalues -- 1.62693 1.64011 1.64025 1.64866 1.65331 Alpha virt. eigenvalues -- 1.65487 1.66710 1.67056 1.68733 1.68785 Alpha virt. eigenvalues -- 1.70672 1.71460 1.71587 1.72885 1.73073 Alpha virt. eigenvalues -- 1.74904 1.75025 1.75498 1.76714 1.77245 Alpha virt. eigenvalues -- 1.77515 1.78507 1.78848 1.80271 1.80478 Alpha virt. eigenvalues -- 1.82638 1.83272 1.84055 1.84549 1.84683 Alpha virt. eigenvalues -- 1.86082 1.87158 1.88290 1.88540 1.89469 Alpha virt. eigenvalues -- 1.90379 1.91849 1.93426 1.94108 1.95106 Alpha virt. eigenvalues -- 1.95444 1.95619 1.99745 1.99852 2.00414 Alpha virt. eigenvalues -- 2.01159 2.01977 2.02178 2.04919 2.06038 Alpha virt. eigenvalues -- 2.06875 2.07708 2.08623 2.09385 2.10162 Alpha virt. eigenvalues -- 2.11831 2.13281 2.13444 2.14397 2.15066 Alpha virt. eigenvalues -- 2.16859 2.18708 2.19586 2.20000 2.20765 Alpha virt. eigenvalues -- 2.21013 2.22436 2.22475 2.23335 2.27696 Alpha virt. eigenvalues -- 2.28618 2.30556 2.30973 2.31204 2.32009 Alpha virt. eigenvalues -- 2.32690 2.33146 2.35254 2.35994 2.39945 Alpha virt. eigenvalues -- 2.41559 2.43142 2.44196 2.45384 2.47696 Alpha virt. eigenvalues -- 2.47977 2.48931 2.49821 2.51633 2.52918 Alpha virt. eigenvalues -- 2.53581 2.54989 2.56750 2.58236 2.61451 Alpha virt. eigenvalues -- 2.62863 2.65097 2.65159 2.66258 2.71524 Alpha virt. eigenvalues -- 2.71708 2.72821 2.75506 2.75580 2.77602 Alpha virt. eigenvalues -- 2.80436 2.81417 2.82678 2.85596 2.85862 Alpha virt. eigenvalues -- 2.90498 2.92326 2.95396 2.95731 2.95959 Alpha virt. eigenvalues -- 2.98484 2.98910 3.01371 3.04754 3.05504 Alpha virt. eigenvalues -- 3.06182 3.06609 3.10533 3.11003 3.12852 Alpha virt. eigenvalues -- 3.13321 3.14744 3.17780 3.18626 3.23004 Alpha virt. eigenvalues -- 3.23953 3.24382 3.28255 3.29608 3.29827 Alpha virt. eigenvalues -- 3.31952 3.33495 3.33940 3.34305 3.36823 Alpha virt. eigenvalues -- 3.37779 3.38868 3.39681 3.41661 3.42722 Alpha virt. eigenvalues -- 3.42881 3.43563 3.44774 3.46876 3.47673 Alpha virt. eigenvalues -- 3.50313 3.50995 3.51518 3.54255 3.54878 Alpha virt. eigenvalues -- 3.55642 3.56238 3.57761 3.59328 3.60494 Alpha virt. eigenvalues -- 3.61945 3.64411 3.65823 3.66389 3.67384 Alpha virt. eigenvalues -- 3.69124 3.69308 3.69836 3.70746 3.71833 Alpha virt. eigenvalues -- 3.73350 3.74164 3.76762 3.78739 3.79358 Alpha virt. eigenvalues -- 3.79750 3.81163 3.83116 3.86499 3.86517 Alpha virt. eigenvalues -- 3.88205 3.89638 3.91110 3.92876 3.93692 Alpha virt. eigenvalues -- 3.95058 3.96229 3.97844 3.97870 3.99219 Alpha virt. eigenvalues -- 4.01140 4.01285 4.02037 4.03117 4.05114 Alpha virt. eigenvalues -- 4.05900 4.06396 4.07342 4.08557 4.09109 Alpha virt. eigenvalues -- 4.10270 4.11413 4.15464 4.15773 4.17858 Alpha virt. eigenvalues -- 4.18668 4.18734 4.20551 4.22669 4.23184 Alpha virt. eigenvalues -- 4.26218 4.27884 4.31344 4.33873 4.37664 Alpha virt. eigenvalues -- 4.38852 4.39263 4.41047 4.41406 4.41847 Alpha virt. eigenvalues -- 4.43884 4.44353 4.46074 4.46510 4.48671 Alpha virt. eigenvalues -- 4.50028 4.53062 4.53329 4.54874 4.55194 Alpha virt. eigenvalues -- 4.56111 4.56917 4.58851 4.59223 4.61834 Alpha virt. eigenvalues -- 4.61992 4.63214 4.66059 4.67833 4.71651 Alpha virt. eigenvalues -- 4.73747 4.73928 4.75717 4.78774 4.81167 Alpha virt. eigenvalues -- 4.83107 4.83804 4.85975 4.86731 4.89617 Alpha virt. eigenvalues -- 4.90005 4.90787 4.93757 4.93949 4.95107 Alpha virt. eigenvalues -- 4.97408 5.00802 5.01447 5.02115 5.03019 Alpha virt. eigenvalues -- 5.06722 5.08061 5.08099 5.09721 5.10511 Alpha virt. eigenvalues -- 5.12430 5.13350 5.15276 5.17339 5.17730 Alpha virt. eigenvalues -- 5.19230 5.20484 5.22786 5.24677 5.26205 Alpha virt. eigenvalues -- 5.28849 5.29338 5.30245 5.33863 5.34228 Alpha virt. eigenvalues -- 5.36977 5.38200 5.41325 5.44959 5.47018 Alpha virt. eigenvalues -- 5.50395 5.53142 5.55934 5.56404 5.58150 Alpha virt. eigenvalues -- 5.60105 5.61677 5.63507 5.66848 5.68217 Alpha virt. eigenvalues -- 5.71230 5.81523 5.81894 5.82305 5.85941 Alpha virt. eigenvalues -- 5.89045 5.89225 5.90873 5.91562 5.97485 Alpha virt. eigenvalues -- 5.98138 6.00517 6.01644 6.09771 6.15247 Alpha virt. eigenvalues -- 6.17288 6.26289 6.30986 6.31262 6.34959 Alpha virt. eigenvalues -- 6.36366 6.39844 6.41967 6.45859 6.46255 Alpha virt. eigenvalues -- 6.50077 6.51387 6.53075 6.53516 6.57298 Alpha virt. eigenvalues -- 6.60051 6.63315 6.63722 6.65157 6.67460 Alpha virt. eigenvalues -- 6.73354 6.73375 6.74779 6.77898 6.86012 Alpha virt. eigenvalues -- 6.91813 6.91995 6.95473 6.97797 7.00174 Alpha virt. eigenvalues -- 7.02022 7.03112 7.04943 7.06921 7.07736 Alpha virt. eigenvalues -- 7.09156 7.10286 7.13026 7.14419 7.19826 Alpha virt. eigenvalues -- 7.22905 7.33622 7.38624 7.38894 7.43011 Alpha virt. eigenvalues -- 7.45399 7.50581 7.64379 7.74286 7.78048 Alpha virt. eigenvalues -- 7.88930 7.96606 8.11135 8.31630 8.45263 Alpha virt. eigenvalues -- 8.65652 14.16299 14.52117 15.05340 15.31129 Alpha virt. eigenvalues -- 17.04854 17.24153 17.41792 18.12786 19.13568 Beta occ. eigenvalues -- -19.34422 -19.34422 -19.30518 -19.30518 -10.36565 Beta occ. eigenvalues -- -10.36565 -10.30964 -10.29335 -10.29335 -1.25272 Beta occ. eigenvalues -- -1.22969 -1.00609 -0.96073 -0.89836 -0.84914 Beta occ. eigenvalues -- -0.80585 -0.70668 -0.70315 -0.62187 -0.60736 Beta occ. eigenvalues -- -0.59131 -0.57979 -0.56012 -0.52569 -0.51613 Beta occ. eigenvalues -- -0.49981 -0.49886 -0.48788 -0.48075 -0.47046 Beta occ. eigenvalues -- -0.44614 -0.43772 -0.40964 -0.37553 -0.35896 Beta occ. eigenvalues -- -0.35205 Beta virt. eigenvalues -- -0.08510 0.02406 0.03335 0.03485 0.04384 Beta virt. eigenvalues -- 0.05265 0.05352 0.05781 0.06797 0.07550 Beta virt. eigenvalues -- 0.07701 0.08136 0.08586 0.10466 0.10749 Beta virt. eigenvalues -- 0.11135 0.11414 0.12105 0.12381 0.12931 Beta virt. eigenvalues -- 0.13575 0.13761 0.14314 0.14412 0.14974 Beta virt. eigenvalues -- 0.15293 0.15859 0.16078 0.16549 0.17282 Beta virt. eigenvalues -- 0.17916 0.18687 0.18938 0.19534 0.19801 Beta virt. eigenvalues -- 0.20639 0.21001 0.21355 0.21799 0.22721 Beta virt. eigenvalues -- 0.22917 0.23409 0.23968 0.24422 0.24712 Beta virt. eigenvalues -- 0.25019 0.25736 0.26443 0.27568 0.28107 Beta virt. eigenvalues -- 0.28230 0.28568 0.29388 0.29671 0.30333 Beta virt. eigenvalues -- 0.30930 0.31446 0.31508 0.31668 0.31971 Beta virt. eigenvalues -- 0.33424 0.33624 0.34238 0.34580 0.34833 Beta virt. eigenvalues -- 0.35765 0.36192 0.36688 0.36752 0.37486 Beta virt. eigenvalues -- 0.37603 0.38375 0.38760 0.39189 0.39443 Beta virt. eigenvalues -- 0.39945 0.40493 0.41217 0.41680 0.42216 Beta virt. eigenvalues -- 0.43185 0.43260 0.43697 0.43822 0.44438 Beta virt. eigenvalues -- 0.45202 0.45324 0.45527 0.45749 0.46550 Beta virt. eigenvalues -- 0.47142 0.48075 0.48405 0.48958 0.49154 Beta virt. eigenvalues -- 0.50302 0.50578 0.51358 0.51621 0.52072 Beta virt. eigenvalues -- 0.52629 0.53064 0.53147 0.53343 0.54572 Beta virt. eigenvalues -- 0.54971 0.55363 0.55642 0.57386 0.58045 Beta virt. eigenvalues -- 0.58370 0.58387 0.58822 0.59171 0.60828 Beta virt. eigenvalues -- 0.60969 0.61834 0.63080 0.63758 0.64286 Beta virt. eigenvalues -- 0.64429 0.66109 0.66277 0.67031 0.67140 Beta virt. eigenvalues -- 0.68210 0.69462 0.70191 0.71602 0.72400 Beta virt. eigenvalues -- 0.72684 0.73357 0.74083 0.75411 0.76595 Beta virt. eigenvalues -- 0.76780 0.77622 0.78279 0.78704 0.79678 Beta virt. eigenvalues -- 0.79786 0.80342 0.80682 0.81094 0.81715 Beta virt. eigenvalues -- 0.81918 0.84064 0.84785 0.86141 0.86214 Beta virt. eigenvalues -- 0.86548 0.86954 0.87814 0.88583 0.88964 Beta virt. eigenvalues -- 0.90438 0.90740 0.91121 0.91445 0.92358 Beta virt. eigenvalues -- 0.92911 0.93072 0.94171 0.94794 0.95406 Beta virt. eigenvalues -- 0.95791 0.96598 0.96714 0.97751 0.97767 Beta virt. eigenvalues -- 0.97990 0.99296 0.99477 1.00534 1.02128 Beta virt. eigenvalues -- 1.02721 1.03257 1.04151 1.04737 1.06505 Beta virt. eigenvalues -- 1.06696 1.07133 1.07228 1.07421 1.08049 Beta virt. eigenvalues -- 1.08263 1.08821 1.09843 1.10407 1.10740 Beta virt. eigenvalues -- 1.12132 1.12398 1.13606 1.14454 1.14690 Beta virt. eigenvalues -- 1.15436 1.15505 1.16768 1.17609 1.18542 Beta virt. eigenvalues -- 1.19158 1.19950 1.20837 1.21100 1.21691 Beta virt. eigenvalues -- 1.21801 1.23921 1.24061 1.25786 1.26635 Beta virt. eigenvalues -- 1.26931 1.28096 1.28756 1.29338 1.29947 Beta virt. eigenvalues -- 1.30370 1.31162 1.32093 1.32299 1.32494 Beta virt. eigenvalues -- 1.33388 1.36234 1.36247 1.37448 1.38246 Beta virt. eigenvalues -- 1.38720 1.39104 1.39630 1.40609 1.41767 Beta virt. eigenvalues -- 1.41981 1.43941 1.44454 1.45723 1.46858 Beta virt. eigenvalues -- 1.47306 1.48125 1.49299 1.49511 1.50517 Beta virt. eigenvalues -- 1.50908 1.52107 1.52269 1.52653 1.54516 Beta virt. eigenvalues -- 1.54577 1.55501 1.56586 1.57153 1.57777 Beta virt. eigenvalues -- 1.58484 1.58723 1.59403 1.60476 1.61658 Beta virt. eigenvalues -- 1.61862 1.62804 1.64063 1.64074 1.64909 Beta virt. eigenvalues -- 1.65359 1.65519 1.66771 1.67131 1.68775 Beta virt. eigenvalues -- 1.68939 1.70775 1.71510 1.71775 1.72962 Beta virt. eigenvalues -- 1.73240 1.74981 1.75182 1.75610 1.76802 Beta virt. eigenvalues -- 1.77442 1.77685 1.78628 1.78891 1.80409 Beta virt. eigenvalues -- 1.80567 1.82795 1.83457 1.84106 1.84759 Beta virt. eigenvalues -- 1.84963 1.86283 1.87388 1.88411 1.88728 Beta virt. eigenvalues -- 1.89536 1.90543 1.91964 1.93505 1.94188 Beta virt. eigenvalues -- 1.95157 1.95661 1.95739 1.99838 1.99916 Beta virt. eigenvalues -- 2.00550 2.01305 2.02141 2.02245 2.05040 Beta virt. eigenvalues -- 2.06123 2.07022 2.07800 2.08799 2.09599 Beta virt. eigenvalues -- 2.10275 2.11914 2.13340 2.13594 2.14639 Beta virt. eigenvalues -- 2.15170 2.17091 2.18821 2.19816 2.20147 Beta virt. eigenvalues -- 2.20968 2.21166 2.22684 2.22685 2.23472 Beta virt. eigenvalues -- 2.27856 2.28820 2.30715 2.31291 2.31594 Beta virt. eigenvalues -- 2.32402 2.32987 2.33396 2.35485 2.36270 Beta virt. eigenvalues -- 2.40506 2.41887 2.43330 2.44593 2.45653 Beta virt. eigenvalues -- 2.47893 2.48424 2.49262 2.50278 2.51815 Beta virt. eigenvalues -- 2.53119 2.53960 2.55251 2.57084 2.58495 Beta virt. eigenvalues -- 2.61713 2.63258 2.65298 2.65305 2.66738 Beta virt. eigenvalues -- 2.71876 2.72067 2.73500 2.75837 2.75865 Beta virt. eigenvalues -- 2.77840 2.80744 2.81715 2.83140 2.85882 Beta virt. eigenvalues -- 2.86181 2.90846 2.92650 2.95683 2.96049 Beta virt. eigenvalues -- 2.96681 2.98785 2.99255 3.01640 3.05049 Beta virt. eigenvalues -- 3.05889 3.06306 3.06881 3.10948 3.11311 Beta virt. eigenvalues -- 3.13068 3.13774 3.14992 3.18302 3.18859 Beta virt. eigenvalues -- 3.23213 3.24168 3.24709 3.28510 3.29794 Beta virt. eigenvalues -- 3.30067 3.32186 3.33812 3.33997 3.34554 Beta virt. eigenvalues -- 3.37091 3.38073 3.39117 3.39790 3.41755 Beta virt. eigenvalues -- 3.42883 3.42947 3.43629 3.44856 3.46957 Beta virt. eigenvalues -- 3.47830 3.50461 3.51057 3.51571 3.54455 Beta virt. eigenvalues -- 3.54951 3.55751 3.56516 3.58002 3.59370 Beta virt. eigenvalues -- 3.60601 3.62179 3.64506 3.65890 3.66499 Beta virt. eigenvalues -- 3.67509 3.69215 3.69373 3.69888 3.70899 Beta virt. eigenvalues -- 3.71903 3.73404 3.74232 3.76813 3.78758 Beta virt. eigenvalues -- 3.79439 3.79790 3.81234 3.83168 3.86528 Beta virt. eigenvalues -- 3.86564 3.88282 3.89727 3.91210 3.92956 Beta virt. eigenvalues -- 3.93802 3.95204 3.96247 3.97860 3.97980 Beta virt. eigenvalues -- 3.99253 4.01181 4.01225 4.02080 4.03193 Beta virt. eigenvalues -- 4.05001 4.05970 4.06469 4.07359 4.08622 Beta virt. eigenvalues -- 4.09102 4.10322 4.11424 4.15520 4.15887 Beta virt. eigenvalues -- 4.17864 4.18769 4.18778 4.20630 4.22679 Beta virt. eigenvalues -- 4.23251 4.26225 4.28299 4.31307 4.33923 Beta virt. eigenvalues -- 4.37788 4.39318 4.39372 4.41106 4.41483 Beta virt. eigenvalues -- 4.41848 4.43883 4.44582 4.46228 4.46562 Beta virt. eigenvalues -- 4.48765 4.49970 4.53179 4.53712 4.54902 Beta virt. eigenvalues -- 4.55283 4.56214 4.57120 4.58998 4.59587 Beta virt. eigenvalues -- 4.62022 4.62074 4.63248 4.66364 4.67917 Beta virt. eigenvalues -- 4.71741 4.73867 4.74474 4.75897 4.78968 Beta virt. eigenvalues -- 4.81293 4.83169 4.84216 4.86028 4.87036 Beta virt. eigenvalues -- 4.89713 4.90082 4.90990 4.93941 4.94167 Beta virt. eigenvalues -- 4.95144 4.97588 5.00936 5.01508 5.02208 Beta virt. eigenvalues -- 5.03064 5.06893 5.08167 5.08189 5.09748 Beta virt. eigenvalues -- 5.10596 5.12439 5.13526 5.15376 5.17365 Beta virt. eigenvalues -- 5.17952 5.19276 5.20611 5.22865 5.24713 Beta virt. eigenvalues -- 5.26294 5.28955 5.29567 5.30323 5.34059 Beta virt. eigenvalues -- 5.34302 5.37030 5.38302 5.41492 5.45034 Beta virt. eigenvalues -- 5.47077 5.50433 5.53184 5.55997 5.56494 Beta virt. eigenvalues -- 5.58272 5.60141 5.61765 5.63667 5.67606 Beta virt. eigenvalues -- 5.68687 5.72863 5.81558 5.82035 5.82357 Beta virt. eigenvalues -- 5.85974 5.89138 5.89349 5.91146 5.91646 Beta virt. eigenvalues -- 5.97890 5.98489 6.00649 6.01882 6.10169 Beta virt. eigenvalues -- 6.16133 6.18268 6.26963 6.31615 6.31888 Beta virt. eigenvalues -- 6.35277 6.37044 6.40712 6.42597 6.46698 Beta virt. eigenvalues -- 6.47325 6.50689 6.52061 6.53828 6.54043 Beta virt. eigenvalues -- 6.57875 6.60747 6.64402 6.64850 6.66446 Beta virt. eigenvalues -- 6.68150 6.73826 6.74331 6.75935 6.79515 Beta virt. eigenvalues -- 6.87482 6.92812 6.93832 6.97420 6.99393 Beta virt. eigenvalues -- 7.01188 7.03199 7.04635 7.05989 7.08492 Beta virt. eigenvalues -- 7.09593 7.10720 7.11896 7.13897 7.15979 Beta virt. eigenvalues -- 7.21928 7.24849 7.35297 7.40050 7.40961 Beta virt. eigenvalues -- 7.44951 7.47177 7.52458 7.66462 7.75135 Beta virt. eigenvalues -- 7.78764 7.90811 7.98000 8.13017 8.32221 Beta virt. eigenvalues -- 8.45889 8.67532 14.17436 14.53135 15.06171 Beta virt. eigenvalues -- 15.31945 17.04857 17.24194 17.41787 18.12834 Beta virt. eigenvalues -- 19.13603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.319920 0.412819 0.388503 0.422885 -0.311916 -0.144555 2 H 0.412819 0.401359 -0.008798 -0.007259 -0.039695 -0.009701 3 H 0.388503 -0.008798 0.355655 -0.004705 0.003878 0.001815 4 H 0.422885 -0.007259 -0.004705 0.377194 -0.019097 -0.010596 5 C -0.311916 -0.039695 0.003878 -0.019097 6.000966 0.264356 6 H -0.144555 -0.009701 0.001815 -0.010596 0.264356 0.505003 7 C 0.111946 -0.024924 0.005768 0.004243 -0.097504 -0.038969 8 H -0.068904 -0.038636 0.004576 -0.001810 0.028043 0.008459 9 H 0.006583 0.011252 -0.008230 -0.000042 -0.129834 0.015367 10 C -0.039339 0.007028 0.000128 -0.004393 0.151355 0.029132 11 H 0.004648 0.000326 0.000166 -0.000431 0.029133 -0.017744 12 C -0.010028 0.000181 -0.000332 0.000425 -0.039338 0.004648 13 H 0.000181 0.000743 -0.000266 0.000021 0.007028 0.000326 14 H 0.000425 0.000021 0.000068 -0.000022 -0.004392 -0.000431 15 H -0.000332 -0.000266 0.000218 0.000068 0.000128 0.000166 16 O 0.063033 0.015440 -0.004835 -0.006931 -0.247649 0.028076 17 O 0.016648 0.012258 -0.001074 0.006749 -0.070461 -0.006128 18 H 0.006403 0.001979 -0.000749 0.000648 -0.009765 0.004650 19 O 0.006026 -0.000261 0.000560 0.000989 0.043868 -0.009278 20 O 0.007524 0.000445 0.000074 0.000123 -0.005546 0.003542 7 8 9 10 11 12 1 C 0.111946 -0.068904 0.006583 -0.039339 0.004648 -0.010028 2 H -0.024924 -0.038636 0.011252 0.007028 0.000326 0.000181 3 H 0.005768 0.004576 -0.008230 0.000128 0.000166 -0.000332 4 H 0.004243 -0.001810 -0.000042 -0.004393 -0.000431 0.000425 5 C -0.097504 0.028043 -0.129834 0.151355 0.029133 -0.039338 6 H -0.038969 0.008459 0.015367 0.029132 -0.017744 0.004648 7 C 5.899303 0.344509 0.191970 -0.097504 -0.038966 0.111944 8 H 0.344509 0.766039 -0.163320 0.028043 0.008460 -0.068903 9 H 0.191970 -0.163320 0.655936 -0.129837 0.015364 0.006583 10 C -0.097504 0.028043 -0.129837 6.000964 0.264359 -0.311911 11 H -0.038966 0.008460 0.015364 0.264359 0.504998 -0.144555 12 C 0.111944 -0.068903 0.006583 -0.311911 -0.144555 6.319912 13 H -0.024924 -0.038636 0.011251 -0.039693 -0.009702 0.412819 14 H 0.004243 -0.001810 -0.000042 -0.019097 -0.010595 0.422884 15 H 0.005768 0.004575 -0.008230 0.003878 0.001815 0.388505 16 O -0.003419 0.001573 -0.008787 0.043869 -0.009277 0.006026 17 O -0.031579 -0.017991 0.020180 -0.005545 0.003541 0.007524 18 H 0.003610 -0.019155 0.010854 -0.009765 0.004650 0.006403 19 O -0.003418 0.001572 -0.008785 -0.247645 0.028078 0.063031 20 O -0.031580 -0.017991 0.020180 -0.070458 -0.006129 0.016648 13 14 15 16 17 18 1 C 0.000181 0.000425 -0.000332 0.063033 0.016648 0.006403 2 H 0.000743 0.000021 -0.000266 0.015440 0.012258 0.001979 3 H -0.000266 0.000068 0.000218 -0.004835 -0.001074 -0.000749 4 H 0.000021 -0.000022 0.000068 -0.006931 0.006749 0.000648 5 C 0.007028 -0.004392 0.000128 -0.247649 -0.070461 -0.009765 6 H 0.000326 -0.000431 0.000166 0.028076 -0.006128 0.004650 7 C -0.024924 0.004243 0.005768 -0.003419 -0.031579 0.003610 8 H -0.038636 -0.001810 0.004575 0.001573 -0.017991 -0.019155 9 H 0.011251 -0.000042 -0.008230 -0.008787 0.020180 0.010854 10 C -0.039693 -0.019097 0.003878 0.043869 -0.005545 -0.009765 11 H -0.009702 -0.010595 0.001815 -0.009277 0.003541 0.004650 12 C 0.412819 0.422884 0.388505 0.006026 0.007524 0.006403 13 H 0.401358 -0.007259 -0.008797 -0.000261 0.000445 0.001979 14 H -0.007259 0.377194 -0.004705 0.000989 0.000123 0.000648 15 H -0.008797 -0.004705 0.355654 0.000560 0.000074 -0.000749 16 O -0.000261 0.000989 0.000560 8.699325 -0.253618 0.025347 17 O 0.000445 0.000123 0.000074 -0.253618 8.876570 0.059604 18 H 0.001979 0.000648 -0.000749 0.025347 0.059604 0.494729 19 O 0.015440 -0.006931 -0.004835 -0.036187 0.036639 0.025349 20 O 0.012257 0.006749 -0.001074 0.036638 -0.214764 0.059603 19 20 1 C 0.006026 0.007524 2 H -0.000261 0.000445 3 H 0.000560 0.000074 4 H 0.000989 0.000123 5 C 0.043868 -0.005546 6 H -0.009278 0.003542 7 C -0.003418 -0.031580 8 H 0.001572 -0.017991 9 H -0.008785 0.020180 10 C -0.247645 -0.070458 11 H 0.028078 -0.006129 12 C 0.063031 0.016648 13 H 0.015440 0.012257 14 H -0.006931 0.006749 15 H -0.004835 -0.001074 16 O -0.036187 0.036638 17 O 0.036639 -0.214764 18 H 0.025349 0.059603 19 O 8.699337 -0.253647 20 O -0.253647 8.876599 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001931 -0.003027 0.002196 0.002493 0.013765 -0.002048 2 H -0.003027 0.000029 0.000284 0.001109 0.003495 -0.001424 3 H 0.002196 0.000284 -0.000408 -0.001987 -0.002177 0.002467 4 H 0.002493 0.001109 -0.001987 0.006119 -0.002866 -0.005153 5 C 0.013765 0.003495 -0.002177 -0.002866 -0.016584 -0.012084 6 H -0.002048 -0.001424 0.002467 -0.005153 -0.012084 0.018653 7 C 0.003267 0.001123 -0.001407 0.000684 0.003131 -0.001461 8 H 0.000962 -0.000490 -0.000531 0.000102 -0.002909 0.000794 9 H -0.001516 -0.000272 0.000844 -0.000567 0.003747 0.000618 10 C 0.001486 -0.000418 0.000432 -0.000430 -0.009194 0.003575 11 H -0.000157 0.000073 -0.000039 -0.000041 0.003575 -0.002364 12 C 0.000789 0.000090 -0.000011 0.000092 0.001486 -0.000157 13 H 0.000090 -0.000034 0.000036 -0.000022 -0.000418 0.000073 14 H 0.000092 -0.000022 0.000003 0.000015 -0.000430 -0.000041 15 H -0.000011 0.000036 -0.000030 0.000003 0.000432 -0.000039 16 O -0.004740 0.000033 -0.000700 0.005542 -0.008956 0.001826 17 O -0.003953 -0.001257 0.000829 -0.003865 0.017891 0.001234 18 H 0.000101 -0.000227 0.000155 -0.000067 0.000800 -0.000388 19 O -0.000145 0.000231 -0.000273 0.000427 0.002103 -0.005546 20 O -0.000747 -0.000290 0.000142 -0.000450 -0.005813 0.002849 7 8 9 10 11 12 1 C 0.003267 0.000962 -0.001516 0.001486 -0.000157 0.000789 2 H 0.001123 -0.000490 -0.000272 -0.000418 0.000073 0.000090 3 H -0.001407 -0.000531 0.000844 0.000432 -0.000039 -0.000011 4 H 0.000684 0.000102 -0.000567 -0.000430 -0.000041 0.000092 5 C 0.003131 -0.002909 0.003747 -0.009194 0.003575 0.001486 6 H -0.001461 0.000794 0.000618 0.003575 -0.002364 -0.000157 7 C 0.009888 -0.000861 -0.003704 0.003131 -0.001461 0.003267 8 H -0.000861 0.008985 -0.001680 -0.002909 0.000795 0.000962 9 H -0.003704 -0.001680 -0.002696 0.003747 0.000618 -0.001516 10 C 0.003131 -0.002909 0.003747 -0.016585 -0.012084 0.013765 11 H -0.001461 0.000795 0.000618 -0.012084 0.018652 -0.002048 12 C 0.003267 0.000962 -0.001516 0.013765 -0.002048 -0.001931 13 H 0.001123 -0.000491 -0.000272 0.003495 -0.001424 -0.003027 14 H 0.000684 0.000102 -0.000567 -0.002866 -0.005153 0.002493 15 H -0.001407 -0.000531 0.000844 -0.002177 0.002467 0.002196 16 O 0.000766 0.000659 -0.000203 0.002103 -0.005545 -0.000145 17 O 0.001458 -0.001693 0.000628 -0.005813 0.002849 -0.000747 18 H -0.001329 0.001849 -0.001484 0.000800 -0.000388 0.000101 19 O 0.000766 0.000659 -0.000203 -0.008956 0.001826 -0.004740 20 O 0.001458 -0.001693 0.000628 0.017890 0.001234 -0.003953 13 14 15 16 17 18 1 C 0.000090 0.000092 -0.000011 -0.004740 -0.003953 0.000101 2 H -0.000034 -0.000022 0.000036 0.000033 -0.001257 -0.000227 3 H 0.000036 0.000003 -0.000030 -0.000700 0.000829 0.000155 4 H -0.000022 0.000015 0.000003 0.005542 -0.003865 -0.000067 5 C -0.000418 -0.000430 0.000432 -0.008956 0.017891 0.000800 6 H 0.000073 -0.000041 -0.000039 0.001826 0.001234 -0.000388 7 C 0.001123 0.000684 -0.001407 0.000766 0.001458 -0.001329 8 H -0.000491 0.000102 -0.000531 0.000659 -0.001693 0.001849 9 H -0.000272 -0.000567 0.000844 -0.000203 0.000628 -0.001484 10 C 0.003495 -0.002866 -0.002177 0.002103 -0.005813 0.000800 11 H -0.001424 -0.005153 0.002467 -0.005545 0.002849 -0.000388 12 C -0.003027 0.002493 0.002196 -0.000145 -0.000747 0.000101 13 H 0.000029 0.001109 0.000284 0.000231 -0.000290 -0.000227 14 H 0.001109 0.006119 -0.001988 0.000427 -0.000450 -0.000067 15 H 0.000284 -0.001988 -0.000408 -0.000273 0.000142 0.000155 16 O 0.000231 0.000427 -0.000273 0.295013 -0.077555 -0.003281 17 O -0.000290 -0.000450 0.000142 -0.077555 0.426226 0.027899 18 H -0.000227 -0.000067 0.000155 -0.003281 0.027899 -0.128052 19 O 0.000033 0.005542 -0.000700 -0.029030 0.020731 -0.003282 20 O -0.001258 -0.003866 0.000829 0.020730 -0.068092 0.027904 19 20 1 C -0.000145 -0.000747 2 H 0.000231 -0.000290 3 H -0.000273 0.000142 4 H 0.000427 -0.000450 5 C 0.002103 -0.005813 6 H -0.005546 0.002849 7 C 0.000766 0.001458 8 H 0.000659 -0.001693 9 H -0.000203 0.000628 10 C -0.008956 0.017890 11 H 0.001826 0.001234 12 C -0.004740 -0.003953 13 H 0.000033 -0.001258 14 H 0.005542 -0.003866 15 H -0.000700 0.000829 16 O -0.029030 0.020730 17 O 0.020731 -0.068092 18 H -0.003282 0.027904 19 O 0.295022 -0.077557 20 O -0.077557 0.426220 Mulliken charges and spin densities: 1 2 1 C -1.192469 0.006966 2 H 0.265689 -0.000960 3 H 0.267581 -0.000175 4 H 0.241943 0.001136 5 C 0.446441 -0.011008 6 H 0.371863 0.001385 7 C -0.290517 0.019118 8 H 0.241308 0.002081 9 H 0.491589 -0.003006 10 C 0.446432 -0.011008 11 H 0.371861 0.001385 12 C -1.192464 0.006966 13 H 0.265689 -0.000960 14 H 0.241944 0.001136 15 H 0.267580 -0.000175 16 O -0.349914 0.196901 17 O -0.439193 0.336171 18 H 0.333729 -0.079028 19 O -0.349901 0.196907 20 O -0.439191 0.336166 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.417256 0.006968 5 C 0.818304 -0.009623 7 C 0.442380 0.018193 10 C 0.818293 -0.009623 12 C -0.417251 0.006968 16 O -0.349914 0.196901 17 O -0.439193 0.336171 19 O -0.349901 0.196907 20 O -0.105462 0.257139 APT charges: 1 1 C -2.452387 2 H 0.500764 3 H 0.726820 4 H 0.820672 5 C 0.178116 6 H 0.642959 7 C -1.041432 8 H 0.458755 9 H 0.688199 10 C 0.178110 11 H 0.642960 12 C -2.452383 13 H 0.500764 14 H 0.820673 15 H 0.726817 16 O -0.205013 17 O -0.516222 18 H 0.503051 19 O -0.204996 20 O -0.516229 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.404131 5 C 0.821075 7 C 0.105523 10 C 0.821070 12 C -0.404130 16 O -0.205013 17 O -0.516222 19 O -0.204996 20 O -0.013177 Electronic spatial extent (au): = 1267.9584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6394 Z= 0.0937 Tot= 4.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4808 YY= -56.5967 ZZ= -54.3615 XY= 0.0001 XZ= 0.0000 YZ= -1.4974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3322 YY= -1.7837 ZZ= 0.4515 XY= 0.0001 XZ= 0.0000 YZ= -1.4974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 5.5098 ZZZ= 2.0128 XYY= 0.0002 XXY= -6.8739 XXZ= 2.6629 XZZ= 0.0001 YZZ= 2.9726 YYZ= 0.2833 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -960.6439 YYYY= -460.3670 ZZZZ= -156.4742 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= -2.0973 ZZZX= 0.0000 ZZZY= -8.9922 XXYY= -254.9910 XXZZ= -192.5785 YYZZ= -105.6400 XXYZ= -1.4841 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 5.202948050389D+02 E-N=-2.207243403215D+03 KE= 4.946508688226D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.699 0.000 94.811 0.000 -10.049 92.995 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00605 6.80565 2.42843 2.27012 2 H(1) -0.00017 -0.74570 -0.26608 -0.24874 3 H(1) -0.00028 -1.23354 -0.44016 -0.41147 4 H(1) -0.00024 -1.06037 -0.37836 -0.35370 5 C(13) -0.00705 -7.92714 -2.82860 -2.64421 6 H(1) -0.00014 -0.63484 -0.22653 -0.21176 7 C(13) -0.00345 -3.87309 -1.38202 -1.29192 8 H(1) -0.00030 -1.34491 -0.47990 -0.44862 9 H(1) -0.00065 -2.91645 -1.04066 -0.97282 10 C(13) -0.00705 -7.92731 -2.82866 -2.64427 11 H(1) -0.00014 -0.63481 -0.22652 -0.21175 12 C(13) 0.00605 6.80571 2.42845 2.27014 13 H(1) -0.00017 -0.74572 -0.26609 -0.24875 14 H(1) -0.00024 -1.06037 -0.37837 -0.35370 15 H(1) -0.00028 -1.23356 -0.44016 -0.41147 16 O(17) 0.03013 -18.26262 -6.51656 -6.09175 17 O(17) -0.01068 6.47656 2.31100 2.16035 18 H(1) -0.02614 -116.86411 -41.70002 -38.98167 19 O(17) 0.03013 -18.26284 -6.51664 -6.09183 20 O(17) -0.01069 6.47723 2.31124 2.16057 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004416 -0.003251 -0.001166 2 Atom -0.000894 0.001743 -0.000849 3 Atom -0.001058 0.003357 -0.002299 4 Atom 0.003529 -0.000151 -0.003378 5 Atom -0.000302 0.008239 -0.007936 6 Atom -0.003244 0.006493 -0.003250 7 Atom 0.023866 -0.004172 -0.019693 8 Atom -0.002486 0.003415 -0.000929 9 Atom -0.001688 0.005653 -0.003965 10 Atom -0.000302 0.008239 -0.007936 11 Atom -0.003244 0.006494 -0.003250 12 Atom 0.004416 -0.003251 -0.001166 13 Atom -0.000894 0.001743 -0.000849 14 Atom 0.003529 -0.000151 -0.003378 15 Atom -0.001058 0.003357 -0.002299 16 Atom 1.041336 -0.504726 -0.536609 17 Atom 1.501243 -0.763164 -0.738079 18 Atom 0.172908 -0.086703 -0.086205 19 Atom 1.041362 -0.504739 -0.536623 20 Atom 1.501239 -0.763159 -0.738080 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009450 0.013151 0.005706 2 Atom 0.004760 0.002921 0.002849 3 Atom 0.002238 0.000702 0.000864 4 Atom 0.004251 -0.000364 0.000216 5 Atom 0.002137 0.000102 0.000850 6 Atom 0.001688 -0.000981 -0.006258 7 Atom 0.000000 0.000000 0.002017 8 Atom 0.000000 0.000000 0.005484 9 Atom 0.000000 0.000000 0.001259 10 Atom -0.002137 -0.000101 0.000850 11 Atom -0.001688 0.000981 -0.006258 12 Atom -0.009450 -0.013151 0.005706 13 Atom -0.004760 -0.002921 0.002849 14 Atom -0.004251 0.000364 0.000216 15 Atom -0.002238 -0.000702 0.000864 16 Atom 0.026216 0.181484 0.016118 17 Atom -0.064967 0.265624 0.002767 18 Atom -0.000001 0.000002 -0.008159 19 Atom -0.026220 -0.181476 0.016117 20 Atom 0.064962 -0.265601 0.002770 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0123 -1.652 -0.589 -0.551 0.6892 -0.3050 -0.6573 1 C(13) Bbb -0.0079 -1.057 -0.377 -0.353 -0.1094 0.8529 -0.5105 Bcc 0.0202 2.709 0.967 0.904 0.7163 0.4238 0.5544 Baa -0.0047 -2.496 -0.891 -0.833 0.8273 -0.4975 -0.2609 2 H(1) Bbb -0.0027 -1.429 -0.510 -0.477 -0.0375 -0.5124 0.8579 Bcc 0.0074 3.925 1.400 1.309 0.5605 0.6999 0.4426 Baa -0.0026 -1.399 -0.499 -0.467 -0.4624 0.0451 0.8855 3 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.7972 -0.4160 0.4375 Bcc 0.0045 2.381 0.849 0.794 0.3881 0.9082 0.1564 Baa -0.0036 -1.922 -0.686 -0.641 0.2882 -0.4092 0.8657 4 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.4668 0.7294 0.5002 Bcc 0.0063 3.375 1.204 1.126 0.8361 0.5482 -0.0192 Baa -0.0080 -1.071 -0.382 -0.357 0.0014 -0.0525 0.9986 5 C(13) Bbb -0.0008 -0.108 -0.039 -0.036 0.9734 -0.2287 -0.0134 Bcc 0.0088 1.179 0.421 0.393 0.2291 0.9721 0.0508 Baa -0.0063 -3.370 -1.202 -1.124 0.0495 0.4332 0.9000 6 H(1) Bbb -0.0035 -1.882 -0.671 -0.628 0.9879 -0.1540 0.0198 Bcc 0.0098 5.251 1.874 1.752 0.1472 0.8881 -0.4355 Baa -0.0200 -2.677 -0.955 -0.893 0.0000 -0.1268 0.9919 7 C(13) Bbb -0.0039 -0.525 -0.187 -0.175 0.0000 0.9919 0.1268 Bcc 0.0239 3.203 1.143 1.068 1.0000 0.0000 0.0000 Baa -0.0047 -2.484 -0.886 -0.829 0.0000 -0.5620 0.8271 8 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 1.0000 0.0000 0.0000 Bcc 0.0071 3.810 1.360 1.271 0.0000 0.8271 0.5620 Baa -0.0041 -2.202 -0.786 -0.735 0.0000 -0.1276 0.9918 9 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 1.0000 0.0000 0.0000 Bcc 0.0058 3.103 1.107 1.035 0.0000 0.9918 0.1276 Baa -0.0080 -1.071 -0.382 -0.357 -0.0014 -0.0525 0.9986 10 C(13) Bbb -0.0008 -0.108 -0.039 -0.036 0.9734 0.2287 0.0134 Bcc 0.0088 1.179 0.421 0.393 -0.2291 0.9721 0.0508 Baa -0.0063 -3.370 -1.202 -1.124 -0.0495 0.4332 0.9000 11 H(1) Bbb -0.0035 -1.882 -0.671 -0.628 0.9879 0.1540 -0.0198 Bcc 0.0098 5.251 1.874 1.752 -0.1472 0.8881 -0.4355 Baa -0.0123 -1.652 -0.589 -0.551 0.6892 0.3050 0.6573 12 C(13) Bbb -0.0079 -1.057 -0.377 -0.353 0.1094 0.8529 -0.5105 Bcc 0.0202 2.709 0.967 0.904 0.7163 -0.4238 -0.5544 Baa -0.0047 -2.496 -0.891 -0.833 0.8273 0.4975 0.2609 13 H(1) Bbb -0.0027 -1.429 -0.510 -0.477 0.0375 -0.5124 0.8579 Bcc 0.0074 3.925 1.400 1.309 -0.5605 0.6999 0.4426 Baa -0.0036 -1.922 -0.686 -0.641 -0.2882 -0.4092 0.8657 14 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 0.4668 0.7293 0.5002 Bcc 0.0063 3.375 1.204 1.126 0.8361 -0.5483 0.0192 Baa -0.0026 -1.399 -0.499 -0.467 0.4624 0.0451 0.8855 15 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.7972 0.4160 -0.4375 Bcc 0.0045 2.381 0.849 0.794 -0.3881 0.9082 0.1564 Baa -0.5603 40.543 14.467 13.524 -0.1058 -0.2306 0.9673 16 O(17) Bbb -0.5021 36.334 12.965 12.120 -0.0432 0.9729 0.2272 Bcc 1.0624 -76.877 -27.432 -25.643 0.9934 0.0178 0.1129 Baa -0.7776 56.264 20.076 18.768 -0.1075 -0.6323 0.7672 17 O(17) Bbb -0.7566 54.744 19.534 18.260 -0.0519 0.7742 0.6308 Bcc 1.5341 -111.007 -39.610 -37.028 0.9929 -0.0279 0.1160 Baa -0.0946 -50.483 -18.014 -16.839 0.0000 0.7178 0.6962 18 H(1) Bbb -0.0783 -41.772 -14.905 -13.934 0.0000 -0.6962 0.7178 Bcc 0.1729 92.255 32.919 30.773 1.0000 0.0000 0.0000 Baa -0.5603 40.544 14.467 13.524 0.1058 -0.2306 0.9673 19 O(17) Bbb -0.5021 36.335 12.965 12.120 0.0432 0.9729 0.2272 Bcc 1.0625 -76.879 -27.432 -25.644 0.9934 -0.0178 -0.1129 Baa -0.7776 56.264 20.076 18.768 0.1074 -0.6323 0.7672 20 O(17) Bbb -0.7565 54.743 19.534 18.260 0.0519 0.7742 0.6308 Bcc 1.5341 -111.007 -39.610 -37.028 0.9929 0.0279 -0.1160 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176614 0.000128043 0.000647064 2 1 0.000722990 -0.001295182 0.003288331 3 1 0.000625193 0.003985664 0.000430452 4 1 0.003552398 -0.000983364 -0.001752309 5 6 0.000520991 0.005492371 -0.000289219 6 1 0.000287860 0.000850504 -0.003443201 7 6 0.000000256 0.000038548 0.000880952 8 1 0.000000076 -0.000488433 0.003215233 9 1 -0.000000008 0.003809927 0.000492765 10 6 -0.000521184 0.005492337 -0.000290250 11 1 -0.000287912 0.000850148 -0.003442673 12 6 -0.001176594 0.000128543 0.000647748 13 1 -0.000723096 -0.001295131 0.003287964 14 1 -0.003552591 -0.000983533 -0.001752371 15 1 -0.000625061 0.003985303 0.000430427 16 8 0.002502145 0.001655530 -0.017414880 17 8 0.004406455 -0.010183989 0.016261741 18 1 -0.000001242 -0.002658817 -0.000045230 19 8 -0.002500298 0.001651592 -0.017407430 20 8 -0.004406994 -0.010180060 0.016254887 ------------------------------------------------------------------- Cartesian Forces: Max 0.017414880 RMS 0.005187445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019968876 RMS 0.003821915 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10481 0.00133 0.00214 0.00216 0.00505 Eigenvalues --- 0.00632 0.02091 0.03531 0.03651 0.03800 Eigenvalues --- 0.04269 0.04378 0.04405 0.04457 0.04467 Eigenvalues --- 0.05137 0.05373 0.05560 0.06438 0.07043 Eigenvalues --- 0.07080 0.08495 0.08726 0.11525 0.12204 Eigenvalues --- 0.12231 0.12972 0.13557 0.14706 0.14941 Eigenvalues --- 0.16349 0.18267 0.19143 0.20459 0.21088 Eigenvalues --- 0.23196 0.25657 0.26282 0.26352 0.26724 Eigenvalues --- 0.29898 0.30055 0.30342 0.32674 0.32853 Eigenvalues --- 0.32986 0.33105 0.33240 0.33360 0.33405 Eigenvalues --- 0.33603 0.33878 0.33896 0.42286 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R13 1 -0.67285 0.67284 0.19444 -0.19443 0.05148 R7 D46 D43 A32 A35 1 -0.05148 -0.03681 -0.03681 -0.02416 0.02416 RFO step: Lambda0=6.739948877D-12 Lambda=-4.28021648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02151778 RMS(Int)= 0.00007729 Iteration 2 RMS(Cart)= 0.00007980 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06765 -0.00355 0.00000 -0.01005 -0.01005 2.05759 R2 2.07136 -0.00402 0.00000 -0.01198 -0.01198 2.05937 R3 2.06837 -0.00406 0.00000 -0.01162 -0.01162 2.05675 R4 2.88537 -0.00682 0.00000 -0.01902 -0.01902 2.86635 R5 2.07345 -0.00352 0.00000 -0.01000 -0.01000 2.06346 R6 2.89713 -0.00761 0.00000 -0.02071 -0.02070 2.87642 R7 2.75407 -0.00992 0.00000 -0.03060 -0.03060 2.72346 R8 2.06928 -0.00318 0.00000 -0.00904 -0.00904 2.06024 R9 2.07401 -0.00383 0.00000 -0.01199 -0.01199 2.06202 R10 2.89713 -0.00761 0.00000 -0.02071 -0.02071 2.87642 R11 2.07345 -0.00352 0.00000 -0.00999 -0.00999 2.06346 R12 2.88537 -0.00682 0.00000 -0.01902 -0.01902 2.86635 R13 2.75407 -0.00992 0.00000 -0.03061 -0.03061 2.72346 R14 2.06765 -0.00355 0.00000 -0.01005 -0.01005 2.05759 R15 2.06837 -0.00406 0.00000 -0.01163 -0.01163 2.05675 R16 2.07135 -0.00402 0.00000 -0.01198 -0.01198 2.05937 R17 2.61197 -0.01997 0.00000 -0.05506 -0.05506 2.55692 R18 2.26518 -0.00667 0.00000 -0.02793 -0.02794 2.23724 R19 2.26516 -0.00667 0.00000 -0.02791 -0.02792 2.23724 R20 2.61194 -0.01996 0.00000 -0.05502 -0.05503 2.55692 A1 1.89738 0.00048 0.00000 -0.00007 -0.00008 1.89730 A2 1.89616 0.00059 0.00000 0.00261 0.00261 1.89877 A3 1.92795 -0.00075 0.00000 -0.00496 -0.00496 1.92299 A4 1.89250 0.00053 0.00000 0.00302 0.00302 1.89553 A5 1.92276 -0.00048 0.00000 -0.00215 -0.00216 1.92060 A6 1.92632 -0.00032 0.00000 0.00173 0.00173 1.92806 A7 1.92543 0.00049 0.00000 0.00115 0.00109 1.92652 A8 1.97605 -0.00105 0.00000 -0.00904 -0.00904 1.96701 A9 1.92573 0.00021 0.00000 0.00252 0.00252 1.92825 A10 1.92258 0.00016 0.00000 -0.00264 -0.00265 1.91993 A11 1.75662 0.00019 0.00000 0.01050 0.01050 1.76711 A12 1.94547 0.00016 0.00000 -0.00024 -0.00028 1.94518 A13 1.91503 0.00045 0.00000 -0.00109 -0.00111 1.91393 A14 1.88404 0.00044 0.00000 0.00300 0.00302 1.88707 A15 1.99879 -0.00166 0.00000 -0.00563 -0.00567 1.99311 A16 1.86147 0.00000 0.00000 0.00254 0.00254 1.86401 A17 1.91503 0.00045 0.00000 -0.00109 -0.00111 1.91393 A18 1.88404 0.00044 0.00000 0.00300 0.00303 1.88707 A19 1.92258 0.00016 0.00000 -0.00264 -0.00265 1.91993 A20 1.97605 -0.00105 0.00000 -0.00904 -0.00904 1.96701 A21 1.94547 0.00016 0.00000 -0.00024 -0.00028 1.94518 A22 1.92543 0.00049 0.00000 0.00115 0.00109 1.92652 A23 1.75662 0.00019 0.00000 0.01050 0.01050 1.76711 A24 1.92573 0.00021 0.00000 0.00252 0.00252 1.92825 A25 1.92795 -0.00075 0.00000 -0.00496 -0.00496 1.92299 A26 1.92632 -0.00032 0.00000 0.00173 0.00173 1.92806 A27 1.92276 -0.00048 0.00000 -0.00215 -0.00216 1.92060 A28 1.89616 0.00059 0.00000 0.00261 0.00261 1.89877 A29 1.89738 0.00048 0.00000 -0.00007 -0.00008 1.89730 A30 1.89250 0.00053 0.00000 0.00302 0.00302 1.89553 A31 1.94041 -0.00374 0.00000 0.00049 0.00048 1.94089 A32 1.77727 -0.00034 0.00000 0.00802 0.00795 1.78522 A33 2.86007 0.00060 0.00000 -0.00336 -0.00347 2.85660 A34 1.94041 -0.00374 0.00000 0.00049 0.00047 1.94089 A35 1.77727 -0.00034 0.00000 0.00801 0.00795 1.78522 D1 3.06936 0.00035 0.00000 0.01027 0.01027 3.07963 D2 -1.05024 0.00016 0.00000 0.00104 0.00105 -1.04919 D3 1.14382 -0.00026 0.00000 -0.00419 -0.00421 1.13961 D4 -1.11732 0.00015 0.00000 0.00562 0.00563 -1.11169 D5 1.04626 -0.00004 0.00000 -0.00361 -0.00359 1.04267 D6 -3.04286 -0.00045 0.00000 -0.00884 -0.00885 -3.05171 D7 0.97208 0.00030 0.00000 0.00910 0.00911 0.98118 D8 3.13566 0.00011 0.00000 -0.00013 -0.00011 3.13554 D9 -0.95346 -0.00030 0.00000 -0.00536 -0.00538 -0.95884 D10 0.96993 0.00018 0.00000 0.00331 0.00331 0.97324 D11 -1.05219 -0.00030 0.00000 -0.00080 -0.00080 -1.05299 D12 3.13222 -0.00010 0.00000 -0.00316 -0.00317 3.12905 D13 3.13507 0.00018 0.00000 -0.00382 -0.00381 3.13126 D14 1.11295 -0.00030 0.00000 -0.00793 -0.00792 1.10503 D15 -0.98582 -0.00011 0.00000 -0.01030 -0.01029 -0.99611 D16 -1.21353 0.00058 0.00000 0.00721 0.00719 -1.20634 D17 3.04754 0.00011 0.00000 0.00310 0.00308 3.05061 D18 0.94876 0.00030 0.00000 0.00073 0.00071 0.94947 D19 -1.19757 0.00079 0.00000 0.00593 0.00595 -1.19162 D20 3.05198 0.00005 0.00000 -0.00170 -0.00171 3.05027 D21 1.01367 -0.00030 0.00000 -0.00419 -0.00419 1.00948 D22 0.98582 0.00011 0.00000 0.01030 0.01029 0.99611 D23 -3.13222 0.00010 0.00000 0.00316 0.00317 -3.12905 D24 -0.94876 -0.00030 0.00000 -0.00073 -0.00071 -0.94947 D25 -3.13507 -0.00018 0.00000 0.00383 0.00381 -3.13126 D26 -0.96993 -0.00018 0.00000 -0.00331 -0.00331 -0.97324 D27 1.21353 -0.00058 0.00000 -0.00720 -0.00719 1.20634 D28 -1.11295 0.00030 0.00000 0.00794 0.00792 -1.10503 D29 1.05219 0.00030 0.00000 0.00080 0.00080 1.05299 D30 -3.04754 -0.00011 0.00000 -0.00309 -0.00307 -3.05061 D31 1.05025 -0.00016 0.00000 -0.00104 -0.00105 1.04920 D32 -3.13566 -0.00011 0.00000 0.00013 0.00012 -3.13554 D33 -1.04626 0.00004 0.00000 0.00361 0.00359 -1.04267 D34 -3.06935 -0.00035 0.00000 -0.01028 -0.01027 -3.07963 D35 -0.97207 -0.00030 0.00000 -0.00910 -0.00911 -0.98118 D36 1.11733 -0.00015 0.00000 -0.00563 -0.00563 1.11170 D37 -1.14382 0.00026 0.00000 0.00419 0.00421 -1.13961 D38 0.95347 0.00030 0.00000 0.00536 0.00538 0.95884 D39 3.04287 0.00045 0.00000 0.00884 0.00885 3.05172 D40 -1.01368 0.00030 0.00000 0.00420 0.00420 -1.00948 D41 -3.05199 -0.00005 0.00000 0.00171 0.00172 -3.05027 D42 1.19755 -0.00079 0.00000 -0.00592 -0.00594 1.19161 D43 -1.59987 -0.00055 0.00000 0.00452 0.00463 -1.59524 D44 0.60041 -0.00027 0.00000 -0.05513 -0.05513 0.54528 D45 -0.60041 0.00027 0.00000 0.05513 0.05512 -0.54528 D46 1.59987 0.00055 0.00000 -0.00452 -0.00463 1.59524 Item Value Threshold Converged? Maximum Force 0.019969 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.068153 0.001800 NO RMS Displacement 0.021518 0.001200 NO Predicted change in Energy=-2.183872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529522 -1.056817 -0.318073 2 1 0 -2.545706 -0.615151 -1.313174 3 1 0 -2.552258 -2.141866 -0.416844 4 1 0 -3.419649 -0.738501 0.221307 5 6 0 -1.277997 -0.628515 0.424184 6 1 0 -1.288658 -1.018216 1.444155 7 6 0 -0.000003 -1.056334 -0.283349 8 1 0 -0.000002 -0.673265 -1.304068 9 1 0 -0.000005 -2.145145 -0.355115 10 6 0 1.277994 -0.628522 0.424185 11 1 0 1.288654 -1.018225 1.444154 12 6 0 2.529516 -1.056827 -0.318075 13 1 0 2.545703 -0.615157 -1.313173 14 1 0 3.419645 -0.738519 0.221307 15 1 0 2.552246 -2.141876 -0.416851 16 8 0 -1.296364 0.792156 0.665839 17 8 0 -1.171892 1.486626 -0.488714 18 1 0 0.000004 1.634547 -0.568627 19 8 0 1.296367 0.792149 0.665842 20 8 0 1.171900 1.486622 -0.488712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088832 0.000000 3 H 1.089773 1.770398 0.000000 4 H 1.088385 1.770204 1.768908 0.000000 5 C 1.516807 2.150739 2.149721 2.154049 0.000000 6 H 2.155616 3.057040 2.514476 2.472796 1.091934 7 C 2.529758 2.781328 2.776726 3.471264 1.522137 8 H 2.741855 2.546384 3.075381 3.744998 2.149914 9 H 2.753958 3.120793 2.553001 3.742308 2.130900 10 C 3.902763 4.199913 4.203376 4.703307 2.555991 11 H 4.205401 4.740004 4.413443 4.872547 2.789248 12 C 5.059038 5.190682 5.197258 5.982042 3.902763 13 H 5.190683 5.091409 5.396615 6.160784 4.199913 14 H 5.982042 6.160784 6.167677 6.839294 4.703307 15 H 5.197257 5.396610 5.104504 6.167677 4.203375 16 O 2.430527 2.730908 3.370157 2.654968 1.441194 17 O 2.888145 2.642833 3.882851 3.241563 2.306180 18 H 3.701988 3.477949 4.560524 4.236670 2.782159 19 O 4.361673 4.545165 4.959089 4.978083 2.950260 20 O 4.494300 4.349458 5.200043 5.151468 3.362913 6 7 8 9 10 6 H 0.000000 7 C 2.155540 0.000000 8 H 3.054890 1.090233 0.000000 9 H 2.483539 1.091174 1.751268 0.000000 10 C 2.789247 1.522137 2.149914 2.130900 0.000000 11 H 2.577311 2.155540 3.054890 2.483538 1.091934 12 C 4.205401 2.529757 2.741854 2.753959 1.516807 13 H 4.740004 2.781329 2.546384 3.120796 2.150739 14 H 4.872546 3.471264 3.744998 3.742308 2.154049 15 H 4.413445 2.776725 3.075377 2.553000 2.149721 16 O 1.970605 2.449169 2.776427 3.369070 2.950261 17 O 3.166047 2.807516 2.589065 3.818498 3.362912 18 H 3.570587 2.705961 2.422162 3.785718 2.782160 19 O 3.250469 2.449168 2.776428 3.369070 1.441194 20 O 4.008059 2.807518 2.589068 3.818500 2.306181 11 12 13 14 15 11 H 0.000000 12 C 2.155617 0.000000 13 H 3.057040 1.088832 0.000000 14 H 2.472795 1.088385 1.770204 0.000000 15 H 2.514478 1.089773 1.770398 1.768908 0.000000 16 O 3.250473 4.361673 4.545163 4.978084 4.959089 17 O 4.008060 4.494296 4.349452 5.151467 5.200038 18 H 3.570589 3.701987 3.477945 4.236671 4.560521 19 O 1.970605 2.430527 2.730907 2.654970 3.370157 20 O 3.166049 2.888144 2.642829 3.241564 3.882850 16 17 18 19 20 16 O 0.000000 17 O 1.353061 0.000000 18 H 1.978408 1.183894 0.000000 19 O 2.592732 2.812046 1.978410 0.000000 20 O 2.812046 2.343792 1.183896 1.353064 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529520 -1.053917 -0.314157 2 1 0 -2.545705 -0.616608 -1.311180 3 1 0 -2.552254 -2.139388 -0.408182 4 1 0 -3.419647 -0.733248 0.223826 5 6 0 -1.277996 -0.622371 0.426221 6 1 0 -1.288656 -1.007608 1.447886 7 6 0 -0.000001 -1.053278 -0.279435 8 1 0 -0.000001 -0.674676 -1.301819 9 1 0 -0.000002 -2.142392 -0.346440 10 6 0 1.277995 -0.622373 0.426221 11 1 0 1.288655 -1.007613 1.447885 12 6 0 2.529518 -1.053918 -0.314159 13 1 0 2.545704 -0.616604 -1.311179 14 1 0 3.419646 -0.733253 0.223826 15 1 0 2.552250 -2.139389 -0.408188 16 8 0 -1.296366 0.799343 0.661660 17 8 0 -1.171895 1.488758 -0.495919 18 1 0 0.000001 1.636330 -0.576478 19 8 0 1.296366 0.799340 0.661663 20 8 0 1.171898 1.488758 -0.495917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5199206 1.3183252 1.0020658 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 526.1534602782 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 = 526.1410577254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002285 0.000000 -0.000001 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7575 S= 0.5037 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) = -497.846540691 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093261 -0.000027163 -0.000038079 2 1 0.000003701 -0.000021397 -0.000010283 3 1 0.000010042 -0.000013684 -0.000018749 4 1 -0.000017931 0.000012861 0.000005615 5 6 -0.000044906 -0.000167817 0.000197924 6 1 0.000014615 -0.000113670 -0.000028299 7 6 -0.000000010 -0.000179721 -0.000112889 8 1 0.000000026 0.000052992 0.000014801 9 1 -0.000000010 -0.000010798 0.000019777 10 6 0.000044891 -0.000167691 0.000197861 11 1 -0.000014622 -0.000113686 -0.000028323 12 6 0.000093245 -0.000027230 -0.000038059 13 1 -0.000003707 -0.000021399 -0.000010311 14 1 0.000017959 0.000012876 0.000005632 15 1 -0.000010030 -0.000013684 -0.000018741 16 8 -0.000168116 -0.000621718 0.001259705 17 8 -0.000016588 0.001354475 -0.000636600 18 1 0.000000263 -0.000666308 -0.001384096 19 8 0.000167965 -0.000620835 0.001258316 20 8 0.000016475 0.001353597 -0.000635202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384096 RMS 0.000429628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001674437 RMS 0.000249612 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10481 -0.00086 0.00214 0.00216 0.00505 Eigenvalues --- 0.00632 0.02091 0.03531 0.03639 0.03795 Eigenvalues --- 0.04269 0.04378 0.04402 0.04457 0.04464 Eigenvalues --- 0.05133 0.05373 0.05544 0.06438 0.07043 Eigenvalues --- 0.07079 0.08495 0.08742 0.11525 0.12204 Eigenvalues --- 0.12231 0.12975 0.13556 0.14706 0.14941 Eigenvalues --- 0.16350 0.18267 0.19143 0.20459 0.21131 Eigenvalues --- 0.23195 0.25656 0.26315 0.26352 0.26719 Eigenvalues --- 0.29898 0.30210 0.30803 0.32676 0.32853 Eigenvalues --- 0.32998 0.33105 0.33241 0.33360 0.33389 Eigenvalues --- 0.33666 0.33878 0.33946 0.43850 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 0.67283 -0.67282 -0.19470 0.19469 0.05156 R13 D46 D43 A32 A35 1 -0.05156 0.03636 0.03636 0.02361 -0.02361 RFO step: Lambda0=2.233838114D-13 Lambda=-9.78874763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300625 RMS(Int)= 0.04551890 Iteration 2 RMS(Cart)= 0.00752017 RMS(Int)= 0.01720284 Iteration 3 RMS(Cart)= 0.00549204 RMS(Int)= 0.00207029 Iteration 4 RMS(Cart)= 0.00017461 RMS(Int)= 0.00206397 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00206397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00000 0.00000 -0.00051 -0.00051 2.05708 R2 2.05937 0.00002 0.00000 -0.00040 -0.00040 2.05898 R3 2.05675 0.00002 0.00000 -0.00046 -0.00046 2.05629 R4 2.86635 0.00012 0.00000 0.00026 0.00026 2.86661 R5 2.06346 0.00001 0.00000 -0.00047 -0.00047 2.06299 R6 2.87642 0.00016 0.00000 0.00077 0.00166 2.87808 R7 2.72346 0.00038 0.00000 -0.00044 -0.00042 2.72304 R8 2.06024 0.00000 0.00000 -0.00005 -0.00005 2.06020 R9 2.06202 0.00001 0.00000 -0.00085 -0.00085 2.06117 R10 2.87642 0.00016 0.00000 0.00077 0.00165 2.87808 R11 2.06346 0.00001 0.00000 -0.00047 -0.00047 2.06299 R12 2.86635 0.00012 0.00000 0.00026 0.00026 2.86661 R13 2.72346 0.00038 0.00000 -0.00043 -0.00042 2.72304 R14 2.05759 0.00000 0.00000 -0.00051 -0.00051 2.05708 R15 2.05675 0.00002 0.00000 -0.00046 -0.00046 2.05629 R16 2.05937 0.00002 0.00000 -0.00040 -0.00040 2.05898 R17 2.55692 0.00167 0.00000 0.00598 0.00588 2.56280 R18 2.23724 0.00017 0.00000 0.00145 0.00041 2.23764 R19 2.23724 0.00017 0.00000 0.00144 0.00040 2.23764 R20 2.55692 0.00167 0.00000 0.00596 0.00587 2.56279 A1 1.89730 -0.00002 0.00000 -0.00092 -0.00092 1.89638 A2 1.89877 0.00000 0.00000 0.00044 0.00044 1.89921 A3 1.92299 0.00001 0.00000 -0.00027 -0.00028 1.92271 A4 1.89553 0.00001 0.00000 0.00123 0.00123 1.89676 A5 1.92060 -0.00001 0.00000 -0.00124 -0.00124 1.91936 A6 1.92806 0.00000 0.00000 0.00078 0.00078 1.92883 A7 1.92652 -0.00001 0.00000 -0.00108 -0.00111 1.92541 A8 1.96701 0.00000 0.00000 -0.00108 -0.00249 1.96453 A9 1.92825 -0.00001 0.00000 0.00152 0.00211 1.93036 A10 1.91993 -0.00003 0.00000 -0.00317 -0.00199 1.91794 A11 1.76711 0.00005 0.00000 0.00471 0.00443 1.77155 A12 1.94518 0.00000 0.00000 -0.00041 -0.00032 1.94486 A13 1.91393 -0.00003 0.00000 0.00007 -0.00176 1.91217 A14 1.88707 -0.00002 0.00000 0.00143 0.00043 1.88750 A15 1.99311 0.00006 0.00000 -0.00429 0.00047 1.99359 A16 1.86401 0.00003 0.00000 0.00171 0.00241 1.86642 A17 1.91393 -0.00003 0.00000 0.00007 -0.00176 1.91217 A18 1.88707 -0.00002 0.00000 0.00144 0.00043 1.88750 A19 1.91993 -0.00003 0.00000 -0.00317 -0.00199 1.91794 A20 1.96701 0.00000 0.00000 -0.00108 -0.00249 1.96453 A21 1.94518 0.00000 0.00000 -0.00041 -0.00032 1.94487 A22 1.92652 -0.00001 0.00000 -0.00108 -0.00112 1.92541 A23 1.76711 0.00005 0.00000 0.00471 0.00443 1.77155 A24 1.92825 -0.00001 0.00000 0.00152 0.00211 1.93036 A25 1.92299 0.00001 0.00000 -0.00027 -0.00027 1.92271 A26 1.92806 0.00000 0.00000 0.00078 0.00078 1.92883 A27 1.92060 -0.00001 0.00000 -0.00124 -0.00124 1.91936 A28 1.89877 0.00000 0.00000 0.00044 0.00044 1.89921 A29 1.89730 -0.00002 0.00000 -0.00092 -0.00092 1.89638 A30 1.89553 0.00001 0.00000 0.00123 0.00123 1.89676 A31 1.94089 0.00023 0.00000 0.00274 0.00236 1.94325 A32 1.78522 0.00003 0.00000 0.01216 0.00157 1.78680 A33 2.85660 -0.00006 0.00000 0.03900 0.02811 2.88471 A34 1.94089 0.00023 0.00000 0.00275 0.00237 1.94325 A35 1.78522 0.00003 0.00000 0.01216 0.00158 1.78680 D1 3.07963 0.00004 0.00000 0.00962 0.00943 3.08906 D2 -1.04919 0.00000 0.00000 0.00390 0.00424 -1.04495 D3 1.13961 -0.00001 0.00000 0.00373 0.00358 1.14319 D4 -1.11169 0.00003 0.00000 0.00752 0.00733 -1.10436 D5 1.04267 -0.00002 0.00000 0.00180 0.00214 1.04481 D6 -3.05171 -0.00002 0.00000 0.00163 0.00148 -3.05023 D7 0.98118 0.00003 0.00000 0.00875 0.00856 0.98975 D8 3.13554 -0.00001 0.00000 0.00303 0.00337 3.13892 D9 -0.95884 -0.00001 0.00000 0.00286 0.00271 -0.95613 D10 0.97324 0.00002 0.00000 -0.00255 -0.00300 0.97024 D11 -1.05299 0.00001 0.00000 -0.00543 -0.00516 -1.05815 D12 3.12905 0.00001 0.00000 -0.00552 -0.00633 3.12272 D13 3.13126 -0.00002 0.00000 -0.00709 -0.00768 3.12358 D14 1.10503 -0.00003 0.00000 -0.00997 -0.00985 1.09519 D15 -0.99611 -0.00003 0.00000 -0.01005 -0.01101 -1.00712 D16 -1.20634 0.00003 0.00000 -0.00342 -0.00363 -1.20998 D17 3.05061 0.00002 0.00000 -0.00630 -0.00580 3.04481 D18 0.94947 0.00001 0.00000 -0.00639 -0.00697 0.94250 D19 -1.19162 0.00001 0.00000 0.01243 0.01048 -1.18114 D20 3.05027 0.00001 0.00000 0.01058 0.00856 3.05883 D21 1.00948 0.00001 0.00000 0.01186 0.00858 1.01806 D22 0.99611 0.00003 0.00000 0.01005 0.01101 1.00712 D23 -3.12905 -0.00001 0.00000 0.00551 0.00632 -3.12273 D24 -0.94947 -0.00001 0.00000 0.00638 0.00696 -0.94251 D25 -3.13126 0.00002 0.00000 0.00708 0.00768 -3.12359 D26 -0.97324 -0.00002 0.00000 0.00254 0.00299 -0.97025 D27 1.20634 -0.00003 0.00000 0.00342 0.00363 1.20997 D28 -1.10503 0.00003 0.00000 0.00996 0.00984 -1.09519 D29 1.05299 -0.00001 0.00000 0.00542 0.00516 1.05815 D30 -3.05061 -0.00002 0.00000 0.00630 0.00580 -3.04482 D31 1.04920 0.00000 0.00000 -0.00392 -0.00425 1.04494 D32 -3.13554 0.00001 0.00000 -0.00305 -0.00338 -3.13893 D33 -1.04267 0.00002 0.00000 -0.00182 -0.00216 -1.04482 D34 -3.07963 -0.00004 0.00000 -0.00963 -0.00945 -3.08907 D35 -0.98118 -0.00003 0.00000 -0.00876 -0.00858 -0.98976 D36 1.11170 -0.00003 0.00000 -0.00753 -0.00735 1.10435 D37 -1.13961 0.00001 0.00000 -0.00375 -0.00359 -1.14320 D38 0.95884 0.00001 0.00000 -0.00288 -0.00272 0.95612 D39 3.05172 0.00002 0.00000 -0.00165 -0.00149 3.05022 D40 -1.00948 -0.00001 0.00000 -0.01185 -0.00858 -1.01806 D41 -3.05027 -0.00001 0.00000 -0.01058 -0.00855 -3.05883 D42 1.19161 -0.00001 0.00000 -0.01242 -0.01048 1.18114 D43 -1.59524 0.00006 0.00000 0.06628 0.06657 -1.52867 D44 0.54528 -0.00023 0.00000 -0.52420 -0.52419 0.02109 D45 -0.54528 0.00023 0.00000 0.52420 0.52419 -0.02109 D46 1.59524 -0.00006 0.00000 -0.06628 -0.06657 1.52867 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.109412 0.001800 NO RMS Displacement 0.014844 0.001200 NO Predicted change in Energy=-5.049836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528154 -1.051173 -0.320249 2 1 0 -2.537175 -0.609733 -1.315244 3 1 0 -2.552069 -2.135897 -0.420002 4 1 0 -3.420264 -0.730638 0.214027 5 6 0 -1.278927 -0.627162 0.428599 6 1 0 -1.292983 -1.024929 1.445145 7 6 0 -0.000003 -1.056549 -0.278187 8 1 0 -0.000002 -0.671956 -1.298307 9 1 0 -0.000004 -2.144974 -0.348932 10 6 0 1.278924 -0.627166 0.428598 11 1 0 1.292978 -1.024932 1.445144 12 6 0 2.528149 -1.051186 -0.320249 13 1 0 2.537168 -0.609756 -1.315248 14 1 0 3.420260 -0.730645 0.214022 15 1 0 2.552064 -2.135911 -0.419991 16 8 0 -1.292986 0.792460 0.675317 17 8 0 -1.174353 1.495106 -0.478557 18 1 0 0.000004 1.576649 -0.606442 19 8 0 1.292991 0.792457 0.675312 20 8 0 1.174357 1.495099 -0.478560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088561 0.000000 3 H 1.089564 1.769423 0.000000 4 H 1.088143 1.770066 1.769325 0.000000 5 C 1.516947 2.150460 2.148790 2.154547 0.000000 6 H 2.154750 3.056165 2.509646 2.475395 1.091687 7 C 2.528507 2.777116 2.774554 3.470833 1.523013 8 H 2.737143 2.537992 3.070438 3.740159 2.149386 9 H 2.754771 3.118967 2.553070 3.743721 2.131655 10 C 3.903126 4.195700 4.203915 4.705222 2.557851 11 H 4.209317 4.739430 4.415587 4.880257 2.793972 12 C 5.056302 5.180965 5.195687 5.980954 3.903126 13 H 5.180961 5.074343 5.388034 6.151771 4.195699 14 H 5.980954 6.151772 6.168099 6.840524 4.705222 15 H 5.195692 5.388046 5.104133 6.168101 4.203917 16 O 2.432237 2.734316 3.370503 2.656676 1.440969 17 O 2.888144 2.643421 3.884034 3.236932 2.310387 18 H 3.657723 3.423440 4.508973 4.206539 2.750228 19 O 4.357896 4.538570 4.955750 4.974673 2.948041 20 O 4.496349 4.348083 5.203251 5.152099 3.368313 6 7 8 9 10 6 H 0.000000 7 C 2.154686 0.000000 8 H 3.053346 1.090210 0.000000 9 H 2.478912 1.090722 1.752454 0.000000 10 C 2.793974 1.523013 2.149386 2.131655 0.000000 11 H 2.585961 2.154685 3.053345 2.478912 1.091687 12 C 4.209318 2.528507 2.737144 2.754769 1.516947 13 H 4.739430 2.777113 2.537989 3.118959 2.150461 14 H 4.880260 3.470833 3.740157 3.743722 2.154547 15 H 4.415586 2.774558 3.070447 2.553073 2.148790 16 O 1.973712 2.449451 2.776961 3.368888 2.948038 17 O 3.172582 2.816059 2.597546 3.827020 3.368313 18 H 3.556548 2.653579 2.352637 3.730521 2.750226 19 O 3.253121 2.449452 2.776960 3.368889 1.440970 20 O 4.017331 2.816057 2.597543 3.827017 2.310384 11 12 13 14 15 11 H 0.000000 12 C 2.154750 0.000000 13 H 3.056165 1.088562 0.000000 14 H 2.475398 1.088143 1.770066 0.000000 15 H 2.509641 1.089564 1.769423 1.769325 0.000000 16 O 3.253115 4.357895 4.538572 4.974669 4.955750 17 O 4.017330 4.496352 4.348089 5.152097 5.203258 18 H 3.556544 3.657723 3.423445 4.206533 4.508977 19 O 1.973713 2.432237 2.734321 2.656672 3.370503 20 O 3.172579 2.888145 2.643429 3.236925 3.884036 16 17 18 19 20 16 O 0.000000 17 O 1.356175 0.000000 18 H 1.982342 1.184110 0.000000 19 O 2.585977 2.812990 1.982338 0.000000 20 O 2.812991 2.348710 1.184107 1.356171 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528151 -1.051862 -0.317710 2 1 0 -2.537172 -0.617682 -1.315894 3 1 0 -2.552064 -2.137284 -0.409558 4 1 0 -3.420262 -0.727445 0.214216 5 6 0 -1.278925 -0.622403 0.428030 6 1 0 -1.292981 -1.012754 1.447447 7 6 0 0.000000 -1.056925 -0.275609 8 1 0 0.000000 -0.679774 -1.298504 9 1 0 0.000001 -2.145837 -0.338422 10 6 0 1.278925 -0.622401 0.428030 11 1 0 1.292980 -1.012751 1.447447 12 6 0 2.528151 -1.051862 -0.317708 13 1 0 2.537170 -0.617693 -1.315897 14 1 0 3.420262 -0.727436 0.214214 15 1 0 2.552069 -2.137285 -0.409544 16 8 0 -1.292988 0.798978 0.664399 17 8 0 -1.174356 1.493200 -0.494563 18 1 0 0.000001 1.573811 -0.623038 19 8 0 1.292989 0.798981 0.664395 20 8 0 1.174354 1.493198 -0.494565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5150681 1.3185576 1.0022060 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 525.9731356297 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 = 525.9607113226 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 0.000000 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 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) = -497.846431710 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125254 0.000148834 -0.000017302 2 1 -0.000091772 0.000120447 -0.000128328 3 1 -0.000085132 -0.000161407 0.000057401 4 1 -0.000126116 0.000012655 0.000088467 5 6 0.000554216 -0.000477082 -0.000502328 6 1 0.000000810 0.000411239 0.000291704 7 6 -0.000000026 0.000671775 0.000227853 8 1 -0.000000064 -0.000391098 -0.000286932 9 1 0.000000049 -0.000160093 -0.000202995 10 6 -0.000554094 -0.000477540 -0.000502037 11 1 -0.000000753 0.000411369 0.000291762 12 6 -0.000125244 0.000148929 -0.000017437 13 1 0.000091798 0.000120468 -0.000128226 14 1 0.000126071 0.000012639 0.000088452 15 1 0.000085088 -0.000161390 0.000057400 16 8 -0.000493086 0.000598740 -0.000525455 17 8 0.000202684 -0.001964077 0.000334797 18 1 -0.000000281 0.002500898 0.001063976 19 8 0.000493238 0.000597122 -0.000523211 20 8 -0.000202640 -0.001962428 0.000332439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500898 RMS 0.000581885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001086795 RMS 0.000206025 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10477 0.00114 0.00214 0.00216 0.00505 Eigenvalues --- 0.00632 0.02088 0.03531 0.03643 0.03789 Eigenvalues --- 0.04269 0.04378 0.04400 0.04457 0.04465 Eigenvalues --- 0.04991 0.05370 0.05531 0.06437 0.07041 Eigenvalues --- 0.07043 0.08494 0.08595 0.11524 0.12204 Eigenvalues --- 0.12231 0.12961 0.13554 0.14706 0.14940 Eigenvalues --- 0.16346 0.18257 0.19145 0.20450 0.21127 Eigenvalues --- 0.23193 0.25656 0.26315 0.26348 0.26711 Eigenvalues --- 0.29897 0.30201 0.30825 0.32675 0.32853 Eigenvalues --- 0.33000 0.33105 0.33247 0.33360 0.33392 Eigenvalues --- 0.33670 0.33878 0.33948 0.43869 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.67294 0.67293 0.19482 -0.19481 -0.05440 R13 D43 D46 A34 A31 1 0.05440 -0.02891 -0.02891 0.02686 -0.02685 RFO step: Lambda0=1.228482593D-12 Lambda=-2.36748350D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00904661 RMS(Int)= 0.01105415 Iteration 2 RMS(Cart)= 0.00401825 RMS(Int)= 0.00048731 Iteration 3 RMS(Cart)= 0.00008340 RMS(Int)= 0.00048141 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00048141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 0.00017 0.00000 0.00050 0.00050 2.05759 R2 2.05898 0.00016 0.00000 0.00046 0.00046 2.05944 R3 2.05629 0.00015 0.00000 0.00049 0.00049 2.05678 R4 2.86661 0.00011 0.00000 0.00014 0.00014 2.86675 R5 2.06299 0.00012 0.00000 0.00048 0.00048 2.06347 R6 2.87808 -0.00004 0.00000 -0.00154 -0.00139 2.87669 R7 2.72304 -0.00005 0.00000 0.00109 0.00109 2.72413 R8 2.06020 0.00013 0.00000 0.00018 0.00018 2.06038 R9 2.06117 0.00017 0.00000 0.00083 0.00083 2.06200 R10 2.87808 -0.00004 0.00000 -0.00154 -0.00138 2.87669 R11 2.06299 0.00012 0.00000 0.00048 0.00048 2.06347 R12 2.86661 0.00011 0.00000 0.00014 0.00014 2.86675 R13 2.72304 -0.00005 0.00000 0.00109 0.00109 2.72413 R14 2.05708 0.00017 0.00000 0.00050 0.00050 2.05759 R15 2.05629 0.00015 0.00000 0.00049 0.00049 2.05678 R16 2.05898 0.00016 0.00000 0.00046 0.00046 2.05944 R17 2.56280 -0.00109 0.00000 -0.00232 -0.00233 2.56047 R18 2.23764 0.00004 0.00000 0.00056 0.00038 2.23802 R19 2.23764 0.00004 0.00000 0.00057 0.00039 2.23802 R20 2.56279 -0.00108 0.00000 -0.00231 -0.00233 2.56047 A1 1.89638 0.00001 0.00000 0.00079 0.00079 1.89717 A2 1.89921 -0.00004 0.00000 -0.00044 -0.00044 1.89877 A3 1.92271 0.00009 0.00000 0.00044 0.00044 1.92316 A4 1.89676 -0.00006 0.00000 -0.00102 -0.00102 1.89574 A5 1.91936 0.00005 0.00000 0.00105 0.00105 1.92041 A6 1.92883 -0.00004 0.00000 -0.00084 -0.00084 1.92800 A7 1.92541 0.00006 0.00000 0.00092 0.00092 1.92633 A8 1.96453 0.00005 0.00000 0.00316 0.00275 1.96728 A9 1.93036 -0.00015 0.00000 -0.00230 -0.00218 1.92817 A10 1.91794 0.00006 0.00000 0.00050 0.00081 1.91875 A11 1.77155 -0.00024 0.00000 -0.00385 -0.00393 1.76762 A12 1.94486 0.00019 0.00000 0.00089 0.00099 1.94586 A13 1.91217 0.00016 0.00000 0.00336 0.00289 1.91506 A14 1.88750 0.00007 0.00000 -0.00023 -0.00050 1.88700 A15 1.99359 -0.00025 0.00000 -0.00323 -0.00198 1.99160 A16 1.86642 -0.00021 0.00000 -0.00322 -0.00303 1.86339 A17 1.91217 0.00016 0.00000 0.00336 0.00289 1.91506 A18 1.88750 0.00007 0.00000 -0.00023 -0.00050 1.88700 A19 1.91794 0.00006 0.00000 0.00050 0.00081 1.91875 A20 1.96453 0.00005 0.00000 0.00316 0.00275 1.96728 A21 1.94487 0.00019 0.00000 0.00089 0.00099 1.94586 A22 1.92541 0.00006 0.00000 0.00092 0.00092 1.92633 A23 1.77155 -0.00024 0.00000 -0.00385 -0.00393 1.76762 A24 1.93036 -0.00015 0.00000 -0.00230 -0.00218 1.92817 A25 1.92271 0.00009 0.00000 0.00044 0.00044 1.92316 A26 1.92883 -0.00004 0.00000 -0.00084 -0.00084 1.92800 A27 1.91936 0.00005 0.00000 0.00105 0.00105 1.92041 A28 1.89921 -0.00004 0.00000 -0.00044 -0.00044 1.89877 A29 1.89638 0.00001 0.00000 0.00079 0.00079 1.89717 A30 1.89676 -0.00006 0.00000 -0.00102 -0.00102 1.89574 A31 1.94325 -0.00006 0.00000 -0.00085 -0.00092 1.94233 A32 1.78680 0.00019 0.00000 0.00589 0.00345 1.79025 A33 2.88471 -0.00031 0.00000 -0.01090 -0.01320 2.87151 A34 1.94325 -0.00006 0.00000 -0.00085 -0.00092 1.94233 A35 1.78680 0.00019 0.00000 0.00589 0.00345 1.79025 D1 3.08906 -0.00021 0.00000 -0.00684 -0.00689 3.08217 D2 -1.04495 -0.00005 0.00000 -0.00326 -0.00319 -1.04814 D3 1.14319 0.00012 0.00000 -0.00148 -0.00150 1.14169 D4 -1.10436 -0.00011 0.00000 -0.00492 -0.00497 -1.10933 D5 1.04481 0.00004 0.00000 -0.00134 -0.00127 1.04354 D6 -3.05023 0.00022 0.00000 0.00044 0.00042 -3.04981 D7 0.98975 -0.00018 0.00000 -0.00604 -0.00609 0.98366 D8 3.13892 -0.00002 0.00000 -0.00246 -0.00239 3.13653 D9 -0.95613 0.00015 0.00000 -0.00067 -0.00070 -0.95682 D10 0.97024 -0.00016 0.00000 0.00102 0.00090 0.97114 D11 -1.05815 -0.00004 0.00000 0.00316 0.00323 -1.05492 D12 3.12272 -0.00002 0.00000 0.00569 0.00549 3.12822 D13 3.12358 -0.00001 0.00000 0.00480 0.00464 3.12822 D14 1.09519 0.00012 0.00000 0.00695 0.00697 1.10216 D15 -1.00712 0.00014 0.00000 0.00948 0.00923 -0.99789 D16 -1.20998 -0.00015 0.00000 0.00094 0.00090 -1.20907 D17 3.04481 -0.00003 0.00000 0.00308 0.00323 3.04805 D18 0.94250 -0.00001 0.00000 0.00562 0.00550 0.94800 D19 -1.18114 -0.00026 0.00000 -0.00829 -0.00881 -1.18994 D20 3.05883 -0.00014 0.00000 -0.00636 -0.00689 3.05194 D21 1.01806 -0.00016 0.00000 -0.00522 -0.00611 1.01195 D22 1.00712 -0.00014 0.00000 -0.00948 -0.00923 0.99789 D23 -3.12273 0.00002 0.00000 -0.00569 -0.00549 -3.12822 D24 -0.94251 0.00001 0.00000 -0.00561 -0.00549 -0.94800 D25 -3.12359 0.00001 0.00000 -0.00480 -0.00463 -3.12822 D26 -0.97025 0.00016 0.00000 -0.00101 -0.00089 -0.97114 D27 1.20997 0.00015 0.00000 -0.00094 -0.00090 1.20908 D28 -1.09519 -0.00012 0.00000 -0.00695 -0.00697 -1.10216 D29 1.05815 0.00004 0.00000 -0.00316 -0.00322 1.05492 D30 -3.04482 0.00003 0.00000 -0.00308 -0.00323 -3.04805 D31 1.04494 0.00005 0.00000 0.00327 0.00320 1.04814 D32 -3.13893 0.00002 0.00000 0.00247 0.00240 -3.13653 D33 -1.04482 -0.00004 0.00000 0.00135 0.00128 -1.04354 D34 -3.08907 0.00021 0.00000 0.00685 0.00690 -3.08217 D35 -0.98976 0.00018 0.00000 0.00605 0.00610 -0.98366 D36 1.10435 0.00011 0.00000 0.00493 0.00498 1.10933 D37 -1.14320 -0.00012 0.00000 0.00149 0.00151 -1.14169 D38 0.95612 -0.00015 0.00000 0.00068 0.00070 0.95682 D39 3.05022 -0.00022 0.00000 -0.00043 -0.00041 3.04981 D40 -1.01806 0.00016 0.00000 0.00522 0.00611 -1.01195 D41 -3.05883 0.00014 0.00000 0.00635 0.00689 -3.05194 D42 1.18114 0.00026 0.00000 0.00829 0.00880 1.18994 D43 -1.52867 0.00004 0.00000 -0.03201 -0.03233 -1.56100 D44 0.02109 0.00038 0.00000 0.26805 0.26792 0.28901 D45 -0.02109 -0.00038 0.00000 -0.26805 -0.26791 -0.28901 D46 1.52867 -0.00004 0.00000 0.03201 0.03233 1.56100 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.061860 0.001800 NO RMS Displacement 0.008758 0.001200 NO Predicted change in Energy=-1.356470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530059 -1.054484 -0.317457 2 1 0 -2.546116 -0.611958 -1.312172 3 1 0 -2.554112 -2.139445 -0.417285 4 1 0 -3.419520 -0.735424 0.222614 5 6 0 -1.277492 -0.628598 0.424868 6 1 0 -1.287334 -1.021474 1.443633 7 6 0 -0.000003 -1.056184 -0.284024 8 1 0 -0.000002 -0.673582 -1.304996 9 1 0 -0.000005 -2.144974 -0.355939 10 6 0 1.277489 -0.628604 0.424868 11 1 0 1.287329 -1.021480 1.443633 12 6 0 2.530054 -1.054495 -0.317457 13 1 0 2.546112 -0.611970 -1.312173 14 1 0 3.419516 -0.735439 0.222613 15 1 0 2.554103 -2.139456 -0.417285 16 8 0 -1.295148 0.791792 0.670305 17 8 0 -1.173525 1.491887 -0.483357 18 1 0 0.000004 1.609384 -0.591140 19 8 0 1.295152 0.791786 0.670306 20 8 0 1.173532 1.491883 -0.483357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088827 0.000000 3 H 1.089809 1.770339 0.000000 4 H 1.088400 1.770210 1.769088 0.000000 5 C 1.517020 2.151045 2.149800 2.154206 0.000000 6 H 2.155665 3.057237 2.513484 2.473647 1.091939 7 C 2.530278 2.781568 2.777533 3.471695 1.522280 8 H 2.742537 2.546870 3.075754 3.745734 2.150915 9 H 2.755327 3.122051 2.554850 3.743613 2.130969 10 C 3.902543 4.199707 4.203930 4.702574 2.554980 11 H 4.204162 4.738931 4.412429 4.871051 2.787570 12 C 5.060113 5.191609 5.199599 5.982551 3.902543 13 H 5.191608 5.092229 5.398731 6.161135 4.199707 14 H 5.982551 6.161135 6.169679 6.839036 4.702574 15 H 5.199599 5.398732 5.108215 6.169679 4.203930 16 O 2.430928 2.732334 3.370458 2.654387 1.441547 17 O 2.889933 2.645205 3.885480 3.240958 2.309143 18 H 3.684062 3.454993 4.539543 4.225336 2.769987 19 O 4.360806 4.544893 4.959012 4.976035 2.948936 20 O 4.497565 4.353029 5.204444 5.153195 3.365833 6 7 8 9 10 6 H 0.000000 7 C 2.154815 0.000000 8 H 3.055031 1.090306 0.000000 9 H 2.481517 1.091163 1.750915 0.000000 10 C 2.787569 1.522280 2.150915 2.130969 0.000000 11 H 2.574663 2.154815 3.055031 2.481517 1.091939 12 C 4.204162 2.530278 2.742537 2.755327 1.517020 13 H 4.738931 2.781567 2.546870 3.122051 2.151045 14 H 4.871052 3.471695 3.745733 3.743613 2.154206 15 H 4.412429 2.777533 3.075754 2.554850 2.149800 16 O 1.971302 2.450135 2.779666 3.369743 2.948936 17 O 3.169106 2.812393 2.596441 3.823630 3.365832 18 H 3.566364 2.683202 2.391971 3.761718 2.769987 19 O 3.248873 2.450135 2.779666 3.369743 1.441547 20 O 4.010750 2.812394 2.596442 3.823631 2.309143 11 12 13 14 15 11 H 0.000000 12 C 2.155665 0.000000 13 H 3.057237 1.088827 0.000000 14 H 2.473647 1.088400 1.770210 0.000000 15 H 2.513484 1.089809 1.770339 1.769088 0.000000 16 O 3.248874 4.360805 4.544893 4.976035 4.959012 17 O 4.010750 4.497564 4.353028 5.153194 5.204443 18 H 3.566364 3.684061 3.454992 4.225335 4.539542 19 O 1.971302 2.430928 2.732335 2.654387 3.370458 20 O 3.169106 2.889933 2.645204 3.240956 3.885480 16 17 18 19 20 16 O 0.000000 17 O 1.354941 0.000000 18 H 1.984218 1.184311 0.000000 19 O 2.590300 2.813440 1.984218 0.000000 20 O 2.813441 2.347057 1.184311 1.354941 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530057 -1.053247 -0.314230 2 1 0 -2.546115 -0.616335 -1.311424 3 1 0 -2.554108 -2.138753 -0.407941 4 1 0 -3.419518 -0.731150 0.224033 5 6 0 -1.277490 -0.623181 0.425682 6 1 0 -1.287332 -1.010308 1.446646 7 6 0 0.000000 -1.054753 -0.280789 8 1 0 0.000000 -0.677912 -1.303901 9 1 0 0.000000 -2.143931 -0.346565 10 6 0 1.277490 -0.623181 0.425682 11 1 0 1.287331 -1.010309 1.446645 12 6 0 2.530056 -1.053247 -0.314230 13 1 0 2.546114 -0.616336 -1.311424 14 1 0 3.419518 -0.731150 0.224033 15 1 0 2.554107 -2.138753 -0.407941 16 8 0 -1.295150 0.798570 0.663110 17 8 0 -1.173528 1.492152 -0.494481 18 1 0 0.000000 1.609042 -0.602924 19 8 0 1.295150 0.798569 0.663110 20 8 0 1.173529 1.492152 -0.494480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5165037 1.3179269 1.0014745 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 525.9450553960 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 = 525.9326421348 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000000 0.000000 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 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) = -497.846576653 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009080 -0.000012181 -0.000003885 2 1 0.000002978 0.000004303 0.000003947 3 1 0.000001922 -0.000000049 -0.000001089 4 1 0.000001127 -0.000001926 -0.000000845 5 6 -0.000099705 -0.000002854 -0.000052279 6 1 -0.000018401 0.000014331 0.000006855 7 6 -0.000000019 -0.000003870 0.000006392 8 1 0.000000009 0.000039066 0.000018730 9 1 -0.000000006 0.000000995 0.000020341 10 6 0.000099707 -0.000002770 -0.000052343 11 1 0.000018401 0.000014354 0.000006828 12 6 -0.000009097 -0.000012219 -0.000003841 13 1 -0.000002965 0.000004316 0.000003910 14 1 -0.000001107 -0.000001928 -0.000000839 15 1 -0.000001921 -0.000000054 -0.000001097 16 8 0.000161610 0.000152187 -0.000143750 17 8 -0.000154945 -0.000345039 -0.000166450 18 1 -0.000000062 0.000346334 0.000669453 19 8 -0.000161514 0.000152277 -0.000143760 20 8 0.000154908 -0.000345272 -0.000166277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669453 RMS 0.000134110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239738 RMS 0.000045156 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10480 0.00098 0.00214 0.00216 0.00506 Eigenvalues --- 0.00632 0.02096 0.03531 0.03645 0.03794 Eigenvalues --- 0.04269 0.04378 0.04403 0.04457 0.04465 Eigenvalues --- 0.05101 0.05372 0.05544 0.06438 0.07043 Eigenvalues --- 0.07071 0.08495 0.08715 0.11525 0.12204 Eigenvalues --- 0.12231 0.12972 0.13556 0.14706 0.14941 Eigenvalues --- 0.16349 0.18264 0.19146 0.20456 0.21131 Eigenvalues --- 0.23195 0.25656 0.26315 0.26351 0.26716 Eigenvalues --- 0.29897 0.30209 0.30821 0.32675 0.32853 Eigenvalues --- 0.33001 0.33105 0.33247 0.33360 0.33393 Eigenvalues --- 0.33669 0.33878 0.33946 0.43864 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.67288 0.67286 0.19503 -0.19502 -0.05285 R13 D43 D46 A34 A31 1 0.05284 -0.03274 -0.03274 0.02505 -0.02504 RFO step: Lambda0=5.409561687D-14 Lambda=-2.17053114D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273802 RMS(Int)= 0.00022391 Iteration 2 RMS(Cart)= 0.00014621 RMS(Int)= 0.00007122 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05756 R2 2.05944 0.00000 0.00000 -0.00002 -0.00002 2.05943 R3 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R4 2.86675 -0.00001 0.00000 -0.00011 -0.00011 2.86665 R5 2.06347 0.00000 0.00000 0.00000 0.00000 2.06346 R6 2.87669 0.00002 0.00000 0.00017 0.00022 2.87691 R7 2.72413 -0.00002 0.00000 0.00002 0.00002 2.72415 R8 2.06038 0.00000 0.00000 -0.00004 -0.00004 2.06034 R9 2.06200 0.00000 0.00000 -0.00003 -0.00003 2.06197 R10 2.87669 0.00002 0.00000 0.00017 0.00022 2.87691 R11 2.06347 0.00000 0.00000 0.00000 0.00000 2.06346 R12 2.86675 -0.00001 0.00000 -0.00011 -0.00011 2.86665 R13 2.72413 -0.00002 0.00000 0.00002 0.00002 2.72415 R14 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05756 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 2.05944 0.00000 0.00000 -0.00002 -0.00002 2.05943 R17 2.56047 -0.00024 0.00000 -0.00033 -0.00033 2.56013 R18 2.23802 0.00004 0.00000 0.00029 0.00024 2.23826 R19 2.23802 0.00004 0.00000 0.00029 0.00024 2.23826 R20 2.56047 -0.00024 0.00000 -0.00033 -0.00034 2.56013 A1 1.89717 0.00000 0.00000 0.00002 0.00002 1.89719 A2 1.89877 0.00000 0.00000 0.00007 0.00007 1.89884 A3 1.92316 -0.00001 0.00000 -0.00007 -0.00007 1.92309 A4 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A5 1.92041 0.00000 0.00000 -0.00012 -0.00012 1.92029 A6 1.92800 0.00000 0.00000 0.00010 0.00010 1.92810 A7 1.92633 -0.00001 0.00000 0.00002 0.00001 1.92634 A8 1.96728 0.00001 0.00000 -0.00032 -0.00035 1.96693 A9 1.92817 0.00003 0.00000 0.00042 0.00045 1.92862 A10 1.91875 0.00001 0.00000 0.00064 0.00067 1.91942 A11 1.76762 -0.00001 0.00000 -0.00007 -0.00008 1.76754 A12 1.94586 -0.00003 0.00000 -0.00065 -0.00066 1.94520 A13 1.91506 -0.00002 0.00000 -0.00103 -0.00109 1.91397 A14 1.88700 -0.00002 0.00000 0.00020 0.00018 1.88718 A15 1.99160 0.00005 0.00000 0.00088 0.00102 1.99263 A16 1.86339 0.00002 0.00000 0.00083 0.00085 1.86424 A17 1.91506 -0.00002 0.00000 -0.00103 -0.00109 1.91397 A18 1.88700 -0.00002 0.00000 0.00021 0.00018 1.88718 A19 1.91875 0.00001 0.00000 0.00064 0.00067 1.91942 A20 1.96728 0.00001 0.00000 -0.00032 -0.00035 1.96693 A21 1.94586 -0.00003 0.00000 -0.00065 -0.00066 1.94520 A22 1.92633 -0.00001 0.00000 0.00002 0.00001 1.92634 A23 1.76762 -0.00001 0.00000 -0.00007 -0.00008 1.76754 A24 1.92817 0.00003 0.00000 0.00042 0.00045 1.92862 A25 1.92316 -0.00001 0.00000 -0.00007 -0.00007 1.92309 A26 1.92800 0.00000 0.00000 0.00010 0.00010 1.92810 A27 1.92041 0.00000 0.00000 -0.00012 -0.00012 1.92029 A28 1.89877 0.00000 0.00000 0.00007 0.00007 1.89884 A29 1.89717 0.00000 0.00000 0.00002 0.00002 1.89719 A30 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A31 1.94233 -0.00004 0.00000 -0.00059 -0.00061 1.94173 A32 1.79025 -0.00009 0.00000 -0.00266 -0.00303 1.78723 A33 2.87151 0.00016 0.00000 -0.00283 -0.00322 2.86829 A34 1.94233 -0.00004 0.00000 -0.00059 -0.00061 1.94173 A35 1.79025 -0.00009 0.00000 -0.00265 -0.00302 1.78723 D1 3.08217 0.00000 0.00000 -0.00050 -0.00051 3.08166 D2 -1.04814 0.00001 0.00000 0.00011 0.00013 -1.04802 D3 1.14169 -0.00001 0.00000 -0.00066 -0.00066 1.14103 D4 -1.10933 0.00000 0.00000 -0.00060 -0.00060 -1.10993 D5 1.04354 0.00001 0.00000 0.00002 0.00003 1.04358 D6 -3.04981 -0.00001 0.00000 -0.00075 -0.00076 -3.05057 D7 0.98366 0.00000 0.00000 -0.00061 -0.00061 0.98304 D8 3.13653 0.00001 0.00000 0.00001 0.00002 3.13655 D9 -0.95682 -0.00001 0.00000 -0.00076 -0.00077 -0.95759 D10 0.97114 0.00001 0.00000 0.00058 0.00057 0.97171 D11 -1.05492 0.00001 0.00000 0.00004 0.00005 -1.05488 D12 3.12822 0.00001 0.00000 -0.00093 -0.00096 3.12726 D13 3.12822 0.00001 0.00000 0.00085 0.00084 3.12906 D14 1.10216 0.00001 0.00000 0.00031 0.00031 1.10247 D15 -0.99789 0.00001 0.00000 -0.00066 -0.00069 -0.99858 D16 -1.20907 -0.00001 0.00000 0.00077 0.00077 -1.20831 D17 3.04805 -0.00001 0.00000 0.00023 0.00024 3.04829 D18 0.94800 -0.00001 0.00000 -0.00074 -0.00076 0.94724 D19 -1.18994 0.00004 0.00000 0.00171 0.00166 -1.18829 D20 3.05194 0.00004 0.00000 0.00155 0.00150 3.05343 D21 1.01195 0.00004 0.00000 0.00113 0.00104 1.01299 D22 0.99789 -0.00001 0.00000 0.00066 0.00069 0.99858 D23 -3.12822 -0.00001 0.00000 0.00093 0.00096 -3.12726 D24 -0.94800 0.00001 0.00000 0.00074 0.00076 -0.94724 D25 -3.12822 -0.00001 0.00000 -0.00085 -0.00084 -3.12906 D26 -0.97114 -0.00001 0.00000 -0.00058 -0.00057 -0.97171 D27 1.20908 0.00001 0.00000 -0.00078 -0.00077 1.20831 D28 -1.10216 -0.00001 0.00000 -0.00031 -0.00032 -1.10247 D29 1.05492 -0.00001 0.00000 -0.00004 -0.00005 1.05488 D30 -3.04805 0.00001 0.00000 -0.00023 -0.00024 -3.04829 D31 1.04814 -0.00001 0.00000 -0.00011 -0.00012 1.04802 D32 -3.13653 -0.00001 0.00000 -0.00001 -0.00002 -3.13655 D33 -1.04354 -0.00001 0.00000 -0.00002 -0.00003 -1.04358 D34 -3.08217 0.00000 0.00000 0.00050 0.00051 -3.08166 D35 -0.98366 0.00000 0.00000 0.00061 0.00061 -0.98304 D36 1.10933 0.00000 0.00000 0.00060 0.00060 1.10993 D37 -1.14169 0.00001 0.00000 0.00066 0.00066 -1.14103 D38 0.95682 0.00001 0.00000 0.00076 0.00077 0.95759 D39 3.04981 0.00001 0.00000 0.00075 0.00076 3.05057 D40 -1.01195 -0.00004 0.00000 -0.00112 -0.00104 -1.01299 D41 -3.05194 -0.00004 0.00000 -0.00155 -0.00149 -3.05343 D42 1.18994 -0.00004 0.00000 -0.00171 -0.00165 1.18829 D43 -1.56100 -0.00002 0.00000 -0.01420 -0.01412 -1.57512 D44 0.28901 0.00010 0.00000 0.10026 0.10025 0.38926 D45 -0.28901 -0.00010 0.00000 -0.10026 -0.10025 -0.38926 D46 1.56100 0.00002 0.00000 0.01420 0.01412 1.57512 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017843 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-1.108993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529782 -1.055038 -0.318243 2 1 0 -2.544708 -0.613126 -1.313234 3 1 0 -2.553638 -2.140055 -0.417414 4 1 0 -3.419849 -0.735713 0.220668 5 6 0 -1.278010 -0.628770 0.425089 6 1 0 -1.289172 -1.020553 1.444261 7 6 0 -0.000002 -1.057000 -0.282723 8 1 0 -0.000002 -0.673964 -1.303509 9 1 0 -0.000005 -2.145807 -0.354184 10 6 0 1.278008 -0.628775 0.425088 11 1 0 1.289168 -1.020558 1.444260 12 6 0 2.529778 -1.055050 -0.318243 13 1 0 2.544706 -0.613139 -1.313234 14 1 0 3.419846 -0.735729 0.220667 15 1 0 2.553629 -2.140067 -0.417414 16 8 0 -1.294847 0.791884 0.669109 17 8 0 -1.173394 1.489963 -0.485585 18 1 0 0.000003 1.618826 -0.582681 19 8 0 1.294851 0.791879 0.669107 20 8 0 1.173398 1.489957 -0.485587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088814 0.000000 3 H 1.089801 1.770335 0.000000 4 H 1.088399 1.770241 1.769081 0.000000 5 C 1.516964 2.150937 2.149656 2.154228 0.000000 6 H 2.155626 3.057146 2.513562 2.473479 1.091939 7 C 2.530030 2.781098 2.777086 3.471596 1.522394 8 H 2.741488 2.545452 3.075004 3.744634 2.150209 9 H 2.755148 3.121602 2.554423 3.743549 2.131189 10 C 3.903012 4.199424 4.204199 4.703518 2.556018 11 H 4.206184 4.740082 4.414325 4.873721 2.789733 12 C 5.059560 5.189962 5.198864 5.982513 3.903012 13 H 5.189963 5.089414 5.396951 6.159854 4.199425 14 H 5.982513 6.159853 6.169425 6.839695 4.703518 15 H 5.198864 5.396951 5.107267 6.169424 4.204199 16 O 2.431265 2.732378 3.370661 2.655238 1.441557 17 O 2.888741 2.643575 3.884168 3.240215 2.308528 18 H 3.690432 3.462784 4.547261 4.229020 2.774996 19 O 4.360479 4.543779 4.958592 4.976247 2.949136 20 O 4.496504 4.351123 5.203118 5.152700 3.365670 6 7 8 9 10 6 H 0.000000 7 C 2.155402 0.000000 8 H 3.054885 1.090285 0.000000 9 H 2.482449 1.091149 1.751440 0.000000 10 C 2.789734 1.522394 2.150209 2.131189 0.000000 11 H 2.578339 2.155402 3.054885 2.482449 1.091939 12 C 4.206184 2.530030 2.741489 2.755148 1.516964 13 H 4.740083 2.781098 2.545453 3.121602 2.150938 14 H 4.873721 3.471596 3.744635 3.743549 2.154228 15 H 4.414324 2.777086 3.075005 2.554423 2.149656 16 O 1.971248 2.449690 2.777869 3.369536 2.949135 17 O 3.168659 2.811588 2.593922 3.822687 3.365672 18 H 3.568863 2.692586 2.403431 3.771561 2.774997 19 O 3.250068 2.449690 2.777869 3.369536 1.441557 20 O 4.011386 2.811585 2.593919 3.822685 2.308527 11 12 13 14 15 11 H 0.000000 12 C 2.155625 0.000000 13 H 3.057146 1.088814 0.000000 14 H 2.473479 1.088399 1.770241 0.000000 15 H 2.513562 1.089801 1.770335 1.769081 0.000000 16 O 3.250067 4.360479 4.543780 4.976247 4.958592 17 O 4.011387 4.496507 4.351127 5.152703 5.203121 18 H 3.568863 3.690433 3.462786 4.229022 4.547262 19 O 1.971248 2.431265 2.732378 2.655238 3.370661 20 O 3.168658 2.888741 2.643576 3.240216 3.884168 16 17 18 19 20 16 O 0.000000 17 O 1.354763 0.000000 18 H 1.981779 1.184438 0.000000 19 O 2.589697 2.812982 1.981779 0.000000 20 O 2.812981 2.346791 1.184437 1.354763 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529779 -1.053125 -0.314944 2 1 0 -2.544706 -0.616285 -1.312172 3 1 0 -2.553633 -2.138633 -0.408589 4 1 0 -3.419847 -0.731062 0.222333 5 6 0 -1.278009 -0.623074 0.426207 6 1 0 -1.289169 -1.009662 1.447361 7 6 0 0.000001 -1.054900 -0.279415 8 1 0 0.000000 -0.677066 -1.302138 9 1 0 0.000001 -2.144056 -0.345331 10 6 0 1.278010 -0.623072 0.426207 11 1 0 1.289170 -1.009660 1.447361 12 6 0 2.529781 -1.053123 -0.314944 13 1 0 2.544708 -0.616284 -1.312172 14 1 0 3.419848 -0.731060 0.222334 15 1 0 2.553635 -2.138631 -0.408588 16 8 0 -1.294849 0.798804 0.662990 17 8 0 -1.173397 1.490995 -0.495243 18 1 0 -0.000001 1.619365 -0.592994 19 8 0 1.294849 0.798806 0.662989 20 8 0 1.173394 1.490995 -0.495245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5171490 1.3179967 1.0017030 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 525.9783843313 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 = 525.9659748377 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000000 0.000000 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 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) = -497.846585560 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008642 0.000005976 0.000002395 2 1 -0.000003282 -0.000000621 -0.000002739 3 1 -0.000001963 -0.000001206 -0.000002281 4 1 -0.000002348 0.000000484 0.000000795 5 6 0.000051613 -0.000002666 0.000023574 6 1 0.000011406 -0.000007089 -0.000002076 7 6 0.000000026 0.000021990 -0.000008204 8 1 -0.000000005 -0.000016783 -0.000012517 9 1 0.000000010 -0.000002670 -0.000016495 10 6 -0.000051612 -0.000002790 0.000023686 11 1 -0.000011395 -0.000007118 -0.000002030 12 6 0.000008651 0.000006013 0.000002334 13 1 0.000003266 -0.000000635 -0.000002698 14 1 0.000002330 0.000000484 0.000000796 15 1 0.000001958 -0.000001204 -0.000002274 16 8 -0.000077180 -0.000048255 0.000064070 17 8 0.000095650 0.000052621 0.000030489 18 1 0.000000055 -0.000001092 -0.000191122 19 8 0.000077042 -0.000048479 0.000064169 20 8 -0.000095578 0.000053039 0.000030127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191122 RMS 0.000039880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092826 RMS 0.000020016 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10481 0.00115 0.00214 0.00216 0.00506 Eigenvalues --- 0.00632 0.02095 0.03531 0.03644 0.03795 Eigenvalues --- 0.04269 0.04378 0.04403 0.04457 0.04465 Eigenvalues --- 0.05122 0.05372 0.05547 0.06438 0.07043 Eigenvalues --- 0.07077 0.08495 0.08743 0.11525 0.12204 Eigenvalues --- 0.12231 0.12974 0.13556 0.14706 0.14941 Eigenvalues --- 0.16349 0.18266 0.19143 0.20458 0.21133 Eigenvalues --- 0.23195 0.25656 0.26315 0.26351 0.26719 Eigenvalues --- 0.29897 0.30216 0.30808 0.32675 0.32853 Eigenvalues --- 0.33001 0.33105 0.33248 0.33360 0.33395 Eigenvalues --- 0.33667 0.33878 0.33941 0.43803 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.67287 0.67286 0.19488 -0.19488 -0.05238 R13 D46 D43 A34 A31 1 0.05237 -0.03409 -0.03409 0.02450 -0.02450 RFO step: Lambda0=1.194530586D-13 Lambda=-9.16821326D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069601 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R2 2.05943 0.00000 0.00000 0.00001 0.00001 2.05943 R3 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R4 2.86665 0.00001 0.00000 0.00005 0.00005 2.86669 R5 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R6 2.87691 -0.00001 0.00000 -0.00009 -0.00009 2.87682 R7 2.72415 0.00000 0.00000 0.00002 0.00002 2.72416 R8 2.06034 0.00001 0.00000 0.00000 0.00000 2.06034 R9 2.06197 0.00000 0.00000 0.00002 0.00002 2.06199 R10 2.87691 -0.00001 0.00000 -0.00009 -0.00009 2.87682 R11 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R12 2.86665 0.00001 0.00000 0.00005 0.00005 2.86669 R13 2.72415 0.00000 0.00000 0.00002 0.00002 2.72416 R14 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R15 2.05678 0.00000 0.00000 0.00001 0.00001 2.05678 R16 2.05943 0.00000 0.00000 0.00001 0.00001 2.05943 R17 2.56013 0.00009 0.00000 0.00011 0.00011 2.56024 R18 2.23826 -0.00003 0.00000 -0.00009 -0.00009 2.23817 R19 2.23826 -0.00003 0.00000 -0.00009 -0.00009 2.23817 R20 2.56013 0.00009 0.00000 0.00011 0.00011 2.56024 A1 1.89719 0.00000 0.00000 -0.00002 -0.00002 1.89717 A2 1.89884 0.00000 0.00000 -0.00002 -0.00002 1.89882 A3 1.92309 0.00001 0.00000 0.00004 0.00004 1.92313 A4 1.89574 0.00000 0.00000 -0.00001 -0.00001 1.89573 A5 1.92029 0.00000 0.00000 0.00004 0.00004 1.92033 A6 1.92810 0.00000 0.00000 -0.00004 -0.00004 1.92806 A7 1.92634 0.00000 0.00000 -0.00001 -0.00001 1.92633 A8 1.96693 0.00000 0.00000 0.00020 0.00020 1.96712 A9 1.92862 -0.00002 0.00000 -0.00015 -0.00015 1.92847 A10 1.91942 0.00000 0.00000 -0.00021 -0.00021 1.91921 A11 1.76754 0.00000 0.00000 0.00004 0.00004 1.76758 A12 1.94520 0.00001 0.00000 0.00011 0.00011 1.94531 A13 1.91397 0.00002 0.00000 0.00034 0.00034 1.91431 A14 1.88718 0.00001 0.00000 0.00000 0.00000 1.88718 A15 1.99263 -0.00003 0.00000 -0.00045 -0.00045 1.99218 A16 1.86424 -0.00001 0.00000 -0.00022 -0.00022 1.86401 A17 1.91397 0.00002 0.00000 0.00034 0.00034 1.91431 A18 1.88718 0.00001 0.00000 0.00000 0.00000 1.88718 A19 1.91942 0.00000 0.00000 -0.00021 -0.00021 1.91921 A20 1.96693 0.00000 0.00000 0.00020 0.00020 1.96712 A21 1.94520 0.00001 0.00000 0.00011 0.00011 1.94531 A22 1.92634 0.00000 0.00000 -0.00001 -0.00001 1.92633 A23 1.76754 0.00000 0.00000 0.00004 0.00004 1.76758 A24 1.92862 -0.00002 0.00000 -0.00015 -0.00015 1.92847 A25 1.92309 0.00001 0.00000 0.00004 0.00004 1.92313 A26 1.92810 0.00000 0.00000 -0.00004 -0.00004 1.92806 A27 1.92029 0.00000 0.00000 0.00004 0.00004 1.92033 A28 1.89884 0.00000 0.00000 -0.00002 -0.00002 1.89882 A29 1.89719 0.00000 0.00000 -0.00002 -0.00002 1.89717 A30 1.89574 0.00000 0.00000 -0.00001 -0.00001 1.89573 A31 1.94173 0.00000 0.00000 0.00006 0.00006 1.94178 A32 1.78723 0.00005 0.00000 0.00091 0.00091 1.78813 A33 2.86829 -0.00009 0.00000 -0.00008 -0.00009 2.86820 A34 1.94173 0.00000 0.00000 0.00006 0.00006 1.94178 A35 1.78723 0.00005 0.00000 0.00091 0.00090 1.78813 D1 3.08166 0.00000 0.00000 0.00019 0.00019 3.08185 D2 -1.04802 0.00000 0.00000 0.00005 0.00005 -1.04797 D3 1.14103 0.00000 0.00000 0.00023 0.00023 1.14126 D4 -1.10993 0.00000 0.00000 0.00022 0.00022 -1.10971 D5 1.04358 0.00000 0.00000 0.00008 0.00008 1.04366 D6 -3.05057 0.00000 0.00000 0.00026 0.00026 -3.05031 D7 0.98304 0.00000 0.00000 0.00021 0.00021 0.98326 D8 3.13655 0.00000 0.00000 0.00007 0.00007 3.13662 D9 -0.95759 0.00000 0.00000 0.00025 0.00025 -0.95734 D10 0.97171 -0.00001 0.00000 0.00031 0.00031 0.97202 D11 -1.05488 0.00000 0.00000 0.00039 0.00039 -1.05448 D12 3.12726 0.00000 0.00000 0.00069 0.00069 3.12795 D13 3.12906 -0.00001 0.00000 0.00028 0.00028 3.12934 D14 1.10247 0.00000 0.00000 0.00036 0.00036 1.10283 D15 -0.99858 0.00000 0.00000 0.00066 0.00066 -0.99792 D16 -1.20831 0.00000 0.00000 0.00027 0.00027 -1.20804 D17 3.04829 0.00001 0.00000 0.00035 0.00035 3.04864 D18 0.94724 0.00001 0.00000 0.00065 0.00065 0.94789 D19 -1.18829 -0.00002 0.00000 -0.00083 -0.00083 -1.18911 D20 3.05343 -0.00002 0.00000 -0.00077 -0.00077 3.05266 D21 1.01299 -0.00002 0.00000 -0.00060 -0.00060 1.01239 D22 0.99858 0.00000 0.00000 -0.00066 -0.00066 0.99792 D23 -3.12726 0.00000 0.00000 -0.00069 -0.00069 -3.12795 D24 -0.94724 -0.00001 0.00000 -0.00065 -0.00065 -0.94789 D25 -3.12906 0.00001 0.00000 -0.00028 -0.00028 -3.12934 D26 -0.97171 0.00001 0.00000 -0.00031 -0.00031 -0.97202 D27 1.20831 0.00000 0.00000 -0.00027 -0.00027 1.20804 D28 -1.10247 0.00000 0.00000 -0.00036 -0.00036 -1.10283 D29 1.05488 0.00000 0.00000 -0.00039 -0.00039 1.05448 D30 -3.04829 -0.00001 0.00000 -0.00035 -0.00035 -3.04864 D31 1.04802 0.00000 0.00000 -0.00005 -0.00005 1.04797 D32 -3.13655 0.00000 0.00000 -0.00007 -0.00007 -3.13662 D33 -1.04358 0.00000 0.00000 -0.00008 -0.00008 -1.04366 D34 -3.08166 0.00000 0.00000 -0.00019 -0.00019 -3.08185 D35 -0.98304 0.00000 0.00000 -0.00021 -0.00021 -0.98326 D36 1.10993 0.00000 0.00000 -0.00022 -0.00022 1.10971 D37 -1.14103 0.00000 0.00000 -0.00023 -0.00023 -1.14126 D38 0.95759 0.00000 0.00000 -0.00025 -0.00025 0.95734 D39 3.05057 0.00000 0.00000 -0.00026 -0.00026 3.05030 D40 -1.01299 0.00002 0.00000 0.00060 0.00060 -1.01239 D41 -3.05343 0.00002 0.00000 0.00077 0.00077 -3.05266 D42 1.18829 0.00002 0.00000 0.00082 0.00082 1.18911 D43 -1.57512 -0.00001 0.00000 0.00220 0.00220 -1.57291 D44 0.38926 -0.00002 0.00000 -0.01526 -0.01526 0.37400 D45 -0.38926 0.00002 0.00000 0.01526 0.01526 -0.37400 D46 1.57512 0.00001 0.00000 -0.00220 -0.00220 1.57291 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003109 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.584137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529945 -1.055080 -0.317809 2 1 0 -2.545484 -0.613104 -1.312768 3 1 0 -2.553823 -2.140095 -0.417051 4 1 0 -3.419725 -0.735834 0.221628 5 6 0 -1.277785 -0.628764 0.424891 6 1 0 -1.288284 -1.020799 1.443976 7 6 0 -0.000002 -1.056633 -0.283447 8 1 0 -0.000002 -0.673364 -1.304146 9 1 0 -0.000005 -2.145417 -0.355401 10 6 0 1.277782 -0.628770 0.424891 11 1 0 1.288280 -1.020804 1.443976 12 6 0 2.529940 -1.055091 -0.317809 13 1 0 2.545481 -0.613116 -1.312769 14 1 0 3.419722 -0.735849 0.221627 15 1 0 2.553813 -2.140106 -0.417051 16 8 0 -1.294933 0.791843 0.669211 17 8 0 -1.173337 1.490285 -0.485318 18 1 0 0.000003 1.617746 -0.584327 19 8 0 1.294937 0.791837 0.669211 20 8 0 1.173343 1.490280 -0.485319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088819 0.000000 3 H 1.089806 1.770333 0.000000 4 H 1.088402 1.770235 1.769081 0.000000 5 C 1.516988 2.150991 2.149711 2.154225 0.000000 6 H 2.155640 3.057189 2.513530 2.473536 1.091942 7 C 2.530176 2.781312 2.777362 3.471673 1.522348 8 H 2.742113 2.546210 3.075750 3.745183 2.150416 9 H 2.755149 3.121538 2.554568 3.743578 2.131153 10 C 3.902836 4.199651 4.204066 4.703122 2.555568 11 H 4.205223 4.739578 4.413387 4.872438 2.788713 12 C 5.059885 5.190879 5.199205 5.982594 3.902836 13 H 5.190879 5.090964 5.397858 6.160610 4.199651 14 H 5.982594 6.160610 6.169526 6.839447 4.703122 15 H 5.199205 5.397858 5.107636 6.169526 4.204066 16 O 2.431169 2.732397 3.370612 2.654970 1.441565 17 O 2.889174 2.644183 3.884592 3.240623 2.308627 18 H 3.689941 3.462199 4.546578 4.228882 2.774540 19 O 4.360623 4.544329 4.958744 4.976158 2.949017 20 O 4.496806 4.351847 5.203465 5.152828 3.365540 6 7 8 9 10 6 H 0.000000 7 C 2.155213 0.000000 8 H 3.054924 1.090285 0.000000 9 H 2.482375 1.091159 1.751302 0.000000 10 C 2.788713 1.522348 2.150416 2.131153 0.000000 11 H 2.576564 2.155214 3.054924 2.482376 1.091942 12 C 4.205223 2.530176 2.742113 2.755149 1.516988 13 H 4.739578 2.781312 2.546210 3.121537 2.150991 14 H 4.872438 3.471673 3.745183 3.743578 2.154225 15 H 4.413387 2.777362 3.075750 2.554568 2.149711 16 O 1.971287 2.449748 2.778096 3.369594 2.949017 17 O 3.168743 2.811452 2.593949 3.822554 3.365540 18 H 3.568699 2.691251 2.401525 3.770120 2.774540 19 O 3.249452 2.449748 2.778096 3.369594 1.441565 20 O 4.010898 2.811452 2.593949 3.822554 2.308627 11 12 13 14 15 11 H 0.000000 12 C 2.155640 0.000000 13 H 3.057189 1.088819 0.000000 14 H 2.473536 1.088402 1.770235 0.000000 15 H 2.513530 1.089806 1.770333 1.769081 0.000000 16 O 3.249452 4.360623 4.544330 4.976158 4.958744 17 O 4.010898 4.496806 4.351847 5.152828 5.203465 18 H 3.568699 3.689941 3.462199 4.228882 4.546578 19 O 1.971287 2.431169 2.732397 2.654970 3.370612 20 O 3.168743 2.889174 2.644184 3.240623 3.884593 16 17 18 19 20 16 O 0.000000 17 O 1.354823 0.000000 18 H 1.982507 1.184389 0.000000 19 O 2.589870 2.813031 1.982507 0.000000 20 O 2.813031 2.346680 1.184389 1.354823 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529943 -1.053243 -0.314545 2 1 0 -2.545482 -0.616358 -1.311749 3 1 0 -2.553818 -2.138751 -0.408241 4 1 0 -3.419723 -0.731247 0.223254 5 6 0 -1.277784 -0.623135 0.425967 6 1 0 -1.288282 -1.009957 1.447042 7 6 0 0.000000 -1.054616 -0.280175 8 1 0 0.000000 -0.676567 -1.302819 9 1 0 0.000000 -2.143753 -0.346565 10 6 0 1.277784 -0.623135 0.425967 11 1 0 1.288282 -1.009957 1.447042 12 6 0 2.529943 -1.053243 -0.314545 13 1 0 2.545482 -0.616358 -1.311749 14 1 0 3.419723 -0.731247 0.223254 15 1 0 2.553818 -2.138751 -0.408241 16 8 0 -1.294935 0.798701 0.663025 17 8 0 -1.173340 1.491235 -0.495058 18 1 0 0.000000 1.618191 -0.594716 19 8 0 1.294935 0.798701 0.663025 20 8 0 1.173340 1.491236 -0.495058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5170754 1.3179859 1.0016481 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 525.9726737505 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 = 525.9602638429 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 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) = -497.846585987 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000977 0.000000083 -0.000000709 2 1 0.000000275 0.000001643 -0.000000147 3 1 0.000000076 0.000000248 -0.000001600 4 1 0.000000054 -0.000000336 -0.000000198 5 6 -0.000002743 -0.000001236 -0.000001859 6 1 -0.000000586 -0.000000956 -0.000000311 7 6 -0.000000008 -0.000001032 0.000000730 8 1 -0.000000007 0.000003355 0.000000486 9 1 -0.000000006 0.000000307 -0.000000930 10 6 0.000002743 -0.000001206 -0.000001915 11 1 0.000000576 -0.000000952 -0.000000330 12 6 -0.000000962 0.000000092 -0.000000695 13 1 -0.000000274 0.000001644 -0.000000140 14 1 -0.000000064 -0.000000344 -0.000000209 15 1 -0.000000074 0.000000249 -0.000001602 16 8 0.000003897 0.000004530 -0.000006125 17 8 -0.000008649 -0.000002660 0.000001440 18 1 -0.000000012 -0.000005253 0.000018691 19 8 -0.000003844 0.000004625 -0.000006128 20 8 0.000008632 -0.000002803 0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018691 RMS 0.000003532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012016 RMS 0.000002223 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10481 0.00113 0.00214 0.00216 0.00506 Eigenvalues --- 0.00632 0.02096 0.03531 0.03643 0.03795 Eigenvalues --- 0.04269 0.04378 0.04403 0.04457 0.04465 Eigenvalues --- 0.05126 0.05372 0.05545 0.06438 0.07043 Eigenvalues --- 0.07078 0.08495 0.08748 0.11525 0.12204 Eigenvalues --- 0.12231 0.12974 0.13556 0.14706 0.14941 Eigenvalues --- 0.16349 0.18266 0.19143 0.20457 0.21131 Eigenvalues --- 0.23195 0.25656 0.26315 0.26351 0.26720 Eigenvalues --- 0.29897 0.30218 0.30812 0.32675 0.32853 Eigenvalues --- 0.33001 0.33105 0.33248 0.33360 0.33395 Eigenvalues --- 0.33668 0.33878 0.33941 0.43788 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.67287 0.67286 0.19493 -0.19492 -0.05243 R13 D46 D43 A34 A31 1 0.05243 -0.03391 -0.03390 0.02456 -0.02456 RFO step: Lambda0=1.008915174D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R2 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R3 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R4 2.86669 0.00000 0.00000 0.00000 0.00000 2.86669 R5 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R6 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 R7 2.72416 0.00000 0.00000 0.00000 0.00000 2.72417 R8 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R9 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R10 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 R11 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R12 2.86669 0.00000 0.00000 0.00000 0.00000 2.86669 R13 2.72416 0.00000 0.00000 0.00000 0.00000 2.72417 R14 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R17 2.56024 -0.00001 0.00000 -0.00002 -0.00002 2.56023 R18 2.23817 0.00000 0.00000 0.00000 0.00000 2.23817 R19 2.23817 0.00000 0.00000 0.00000 0.00000 2.23817 R20 2.56024 -0.00001 0.00000 -0.00002 -0.00002 2.56023 A1 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A2 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A3 1.92313 0.00000 0.00000 -0.00001 -0.00001 1.92312 A4 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A5 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A6 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A7 1.92633 0.00000 0.00000 0.00001 0.00001 1.92634 A8 1.96712 0.00000 0.00000 -0.00002 -0.00002 1.96711 A9 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A10 1.91921 0.00000 0.00000 0.00002 0.00002 1.91923 A11 1.76758 0.00000 0.00000 0.00000 0.00000 1.76758 A12 1.94531 0.00000 0.00000 0.00000 0.00000 1.94531 A13 1.91431 0.00000 0.00000 -0.00003 -0.00003 1.91428 A14 1.88718 0.00000 0.00000 0.00000 0.00000 1.88717 A15 1.99218 0.00000 0.00000 0.00004 0.00004 1.99222 A16 1.86401 0.00000 0.00000 0.00001 0.00001 1.86402 A17 1.91431 0.00000 0.00000 -0.00003 -0.00003 1.91428 A18 1.88718 0.00000 0.00000 0.00000 0.00000 1.88717 A19 1.91921 0.00000 0.00000 0.00002 0.00002 1.91923 A20 1.96712 0.00000 0.00000 -0.00002 -0.00002 1.96711 A21 1.94531 0.00000 0.00000 0.00000 0.00000 1.94531 A22 1.92633 0.00000 0.00000 0.00001 0.00001 1.92634 A23 1.76758 0.00000 0.00000 0.00000 0.00000 1.76758 A24 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A25 1.92313 0.00000 0.00000 -0.00001 -0.00001 1.92312 A26 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A27 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A28 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A29 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A30 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A31 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A32 1.78813 -0.00001 0.00000 -0.00007 -0.00007 1.78806 A33 2.86820 0.00001 0.00000 0.00013 0.00013 2.86833 A34 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A35 1.78813 -0.00001 0.00000 -0.00007 -0.00007 1.78806 D1 3.08185 0.00000 0.00000 -0.00002 -0.00002 3.08183 D2 -1.04797 0.00000 0.00000 -0.00001 -0.00001 -1.04797 D3 1.14126 0.00000 0.00000 -0.00002 -0.00002 1.14123 D4 -1.10971 0.00000 0.00000 -0.00002 -0.00002 -1.10973 D5 1.04366 0.00000 0.00000 -0.00001 -0.00001 1.04365 D6 -3.05031 0.00000 0.00000 -0.00002 -0.00002 -3.05033 D7 0.98326 0.00000 0.00000 -0.00002 -0.00002 0.98324 D8 3.13662 0.00000 0.00000 -0.00001 -0.00001 3.13662 D9 -0.95734 0.00000 0.00000 -0.00002 -0.00002 -0.95736 D10 0.97202 0.00000 0.00000 0.00001 0.00001 0.97203 D11 -1.05448 0.00000 0.00000 0.00001 0.00001 -1.05447 D12 3.12795 0.00000 0.00000 -0.00002 -0.00002 3.12793 D13 3.12934 0.00000 0.00000 0.00002 0.00002 3.12935 D14 1.10283 0.00000 0.00000 0.00002 0.00002 1.10285 D15 -0.99792 0.00000 0.00000 -0.00001 -0.00001 -0.99793 D16 -1.20804 0.00000 0.00000 0.00002 0.00002 -1.20802 D17 3.04864 0.00000 0.00000 0.00002 0.00002 3.04866 D18 0.94789 0.00000 0.00000 0.00000 0.00000 0.94788 D19 -1.18911 0.00000 0.00000 0.00001 0.00001 -1.18910 D20 3.05266 0.00000 0.00000 0.00001 0.00001 3.05267 D21 1.01239 0.00000 0.00000 -0.00001 -0.00001 1.01238 D22 0.99792 0.00000 0.00000 0.00001 0.00001 0.99793 D23 -3.12795 0.00000 0.00000 0.00002 0.00002 -3.12793 D24 -0.94789 0.00000 0.00000 0.00000 0.00000 -0.94788 D25 -3.12934 0.00000 0.00000 -0.00001 -0.00001 -3.12935 D26 -0.97202 0.00000 0.00000 -0.00001 -0.00001 -0.97203 D27 1.20804 0.00000 0.00000 -0.00002 -0.00002 1.20802 D28 -1.10283 0.00000 0.00000 -0.00002 -0.00002 -1.10285 D29 1.05448 0.00000 0.00000 -0.00001 -0.00001 1.05447 D30 -3.04864 0.00000 0.00000 -0.00002 -0.00002 -3.04866 D31 1.04797 0.00000 0.00000 0.00001 0.00001 1.04797 D32 -3.13662 0.00000 0.00000 0.00001 0.00001 -3.13662 D33 -1.04366 0.00000 0.00000 0.00001 0.00001 -1.04365 D34 -3.08185 0.00000 0.00000 0.00002 0.00002 -3.08183 D35 -0.98326 0.00000 0.00000 0.00002 0.00002 -0.98324 D36 1.10971 0.00000 0.00000 0.00002 0.00002 1.10973 D37 -1.14126 0.00000 0.00000 0.00002 0.00002 -1.14123 D38 0.95734 0.00000 0.00000 0.00002 0.00002 0.95736 D39 3.05030 0.00000 0.00000 0.00002 0.00002 3.05033 D40 -1.01239 0.00000 0.00000 0.00001 0.00001 -1.01238 D41 -3.05266 0.00000 0.00000 -0.00001 -0.00001 -3.05267 D42 1.18911 0.00000 0.00000 -0.00001 -0.00001 1.18910 D43 -1.57291 0.00000 0.00000 -0.00003 -0.00003 -1.57295 D44 0.37400 0.00000 0.00000 0.00064 0.00064 0.37463 D45 -0.37400 0.00000 0.00000 -0.00064 -0.00064 -0.37463 D46 1.57291 0.00000 0.00000 0.00003 0.00003 1.57295 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.458243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5223 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5223 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R12 R(10,12) 1.517 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4416 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0884 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3548 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1844 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1844 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3548 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7941 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1872 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6175 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0269 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4697 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.3705 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.7079 -DE/DX = 0.0 ! ! A9 A(1,5,16) 110.4934 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9629 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.2749 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4578 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6818 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1272 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.1432 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8001 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6818 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1272 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9629 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.7079 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.4578 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3705 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.2749 -DE/DX = 0.0 ! ! A24 A(12,10,19) 110.4934 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.1872 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4697 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.0269 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7941 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6999 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6175 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.2559 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.4524 -DE/DX = 0.0 ! ! A33 A(17,18,20) 164.3357 -DE/DX = 0.0 ! ! A34 A(10,19,20) 111.2559 -DE/DX = 0.0 ! ! A35 A(18,20,19) 102.4524 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 176.5772 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.044 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.3892 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.5816 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.7972 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -174.7696 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.3364 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.7152 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.8517 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 55.6928 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -60.4173 -DE/DX = 0.0 ! ! D12 D(1,5,7,10) 179.2183 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 179.2978 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 63.1877 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -57.1766 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.2157 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.6742 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 54.3098 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -68.1312 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 174.9046 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 58.0056 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 57.1766 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -179.2183 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -54.3098 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -179.2978 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.6928 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 69.2157 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -63.1877 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.4173 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -174.6742 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.044 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -179.7152 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -59.7972 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.5772 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -56.3364 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 63.5816 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.3892 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 54.8517 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 174.7696 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -58.0056 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -174.9046 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 68.1312 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -90.1214 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 21.4285 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -21.4285 -DE/DX = 0.0 ! ! D46 D(10,19,20,18) 90.1214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529945 -1.055080 -0.317809 2 1 0 -2.545484 -0.613104 -1.312768 3 1 0 -2.553823 -2.140095 -0.417051 4 1 0 -3.419725 -0.735834 0.221628 5 6 0 -1.277785 -0.628764 0.424891 6 1 0 -1.288284 -1.020799 1.443976 7 6 0 -0.000002 -1.056633 -0.283447 8 1 0 -0.000002 -0.673364 -1.304146 9 1 0 -0.000005 -2.145417 -0.355401 10 6 0 1.277782 -0.628770 0.424891 11 1 0 1.288280 -1.020804 1.443976 12 6 0 2.529940 -1.055091 -0.317809 13 1 0 2.545481 -0.613116 -1.312769 14 1 0 3.419722 -0.735849 0.221627 15 1 0 2.553813 -2.140106 -0.417051 16 8 0 -1.294933 0.791843 0.669211 17 8 0 -1.173337 1.490285 -0.485318 18 1 0 0.000003 1.617746 -0.584327 19 8 0 1.294937 0.791837 0.669211 20 8 0 1.173343 1.490280 -0.485319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088819 0.000000 3 H 1.089806 1.770333 0.000000 4 H 1.088402 1.770235 1.769081 0.000000 5 C 1.516988 2.150991 2.149711 2.154225 0.000000 6 H 2.155640 3.057189 2.513530 2.473536 1.091942 7 C 2.530176 2.781312 2.777362 3.471673 1.522348 8 H 2.742113 2.546210 3.075750 3.745183 2.150416 9 H 2.755149 3.121538 2.554568 3.743578 2.131153 10 C 3.902836 4.199651 4.204066 4.703122 2.555568 11 H 4.205223 4.739578 4.413387 4.872438 2.788713 12 C 5.059885 5.190879 5.199205 5.982594 3.902836 13 H 5.190879 5.090964 5.397858 6.160610 4.199651 14 H 5.982594 6.160610 6.169526 6.839447 4.703122 15 H 5.199205 5.397858 5.107636 6.169526 4.204066 16 O 2.431169 2.732397 3.370612 2.654970 1.441565 17 O 2.889174 2.644183 3.884592 3.240623 2.308627 18 H 3.689941 3.462199 4.546578 4.228882 2.774540 19 O 4.360623 4.544329 4.958744 4.976158 2.949017 20 O 4.496806 4.351847 5.203465 5.152828 3.365540 6 7 8 9 10 6 H 0.000000 7 C 2.155213 0.000000 8 H 3.054924 1.090285 0.000000 9 H 2.482375 1.091159 1.751302 0.000000 10 C 2.788713 1.522348 2.150416 2.131153 0.000000 11 H 2.576564 2.155214 3.054924 2.482376 1.091942 12 C 4.205223 2.530176 2.742113 2.755149 1.516988 13 H 4.739578 2.781312 2.546210 3.121537 2.150991 14 H 4.872438 3.471673 3.745183 3.743578 2.154225 15 H 4.413387 2.777362 3.075750 2.554568 2.149711 16 O 1.971287 2.449748 2.778096 3.369594 2.949017 17 O 3.168743 2.811452 2.593949 3.822554 3.365540 18 H 3.568699 2.691251 2.401525 3.770120 2.774540 19 O 3.249452 2.449748 2.778096 3.369594 1.441565 20 O 4.010898 2.811452 2.593949 3.822554 2.308627 11 12 13 14 15 11 H 0.000000 12 C 2.155640 0.000000 13 H 3.057189 1.088819 0.000000 14 H 2.473536 1.088402 1.770235 0.000000 15 H 2.513530 1.089806 1.770333 1.769081 0.000000 16 O 3.249452 4.360623 4.544330 4.976158 4.958744 17 O 4.010898 4.496806 4.351847 5.152828 5.203465 18 H 3.568699 3.689941 3.462199 4.228882 4.546578 19 O 1.971287 2.431169 2.732397 2.654970 3.370612 20 O 3.168743 2.889174 2.644184 3.240623 3.884593 16 17 18 19 20 16 O 0.000000 17 O 1.354823 0.000000 18 H 1.982507 1.184389 0.000000 19 O 2.589870 2.813031 1.982507 0.000000 20 O 2.813031 2.346680 1.184389 1.354823 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529943 -1.053243 -0.314545 2 1 0 -2.545482 -0.616358 -1.311749 3 1 0 -2.553818 -2.138751 -0.408241 4 1 0 -3.419723 -0.731247 0.223254 5 6 0 -1.277784 -0.623135 0.425967 6 1 0 -1.288282 -1.009957 1.447042 7 6 0 0.000000 -1.054616 -0.280175 8 1 0 0.000000 -0.676567 -1.302819 9 1 0 0.000000 -2.143753 -0.346565 10 6 0 1.277784 -0.623135 0.425967 11 1 0 1.288282 -1.009957 1.447042 12 6 0 2.529943 -1.053243 -0.314545 13 1 0 2.545482 -0.616358 -1.311749 14 1 0 3.419723 -0.731247 0.223254 15 1 0 2.553818 -2.138751 -0.408241 16 8 0 -1.294935 0.798701 0.663025 17 8 0 -1.173340 1.491235 -0.495058 18 1 0 0.000000 1.618191 -0.594716 19 8 0 1.294935 0.798701 0.663025 20 8 0 1.173340 1.491236 -0.495058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5170754 1.3179859 1.0016481 ********************************************************************** 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 -- -19.35022 -19.35021 -19.31091 -19.31089 -10.36116 Alpha occ. eigenvalues -- -10.36116 -10.30573 -10.29003 -10.29003 -1.28624 Alpha occ. eigenvalues -- -1.26255 -1.02470 -0.98004 -0.90707 -0.85586 Alpha occ. eigenvalues -- -0.80904 -0.71504 -0.71121 -0.64401 -0.62763 Alpha occ. eigenvalues -- -0.60141 -0.58969 -0.57441 -0.54989 -0.53150 Alpha occ. eigenvalues -- -0.51636 -0.50136 -0.49294 -0.48541 -0.48214 Alpha occ. eigenvalues -- -0.45478 -0.44005 -0.43001 -0.40858 -0.38240 Alpha occ. eigenvalues -- -0.36675 -0.33431 Alpha virt. eigenvalues -- 0.02419 0.03318 0.03484 0.04360 0.05247 Alpha virt. eigenvalues -- 0.05357 0.05764 0.06811 0.07581 0.07691 Alpha virt. eigenvalues -- 0.08143 0.08666 0.10471 0.10722 0.11134 Alpha virt. eigenvalues -- 0.11439 0.12126 0.12551 0.12953 0.13647 Alpha virt. eigenvalues -- 0.13823 0.14300 0.14459 0.15168 0.15331 Alpha virt. eigenvalues -- 0.16140 0.16335 0.16538 0.17363 0.18092 Alpha virt. eigenvalues -- 0.18837 0.18942 0.19662 0.19877 0.20796 Alpha virt. eigenvalues -- 0.21090 0.21696 0.21975 0.22862 0.23137 Alpha virt. eigenvalues -- 0.23492 0.24098 0.24458 0.24737 0.25103 Alpha virt. eigenvalues -- 0.25868 0.26714 0.27717 0.28078 0.28455 Alpha virt. eigenvalues -- 0.28764 0.29446 0.29812 0.30437 0.30987 Alpha virt. eigenvalues -- 0.31626 0.31686 0.31829 0.32064 0.33678 Alpha virt. eigenvalues -- 0.33700 0.34277 0.34696 0.34894 0.36077 Alpha virt. eigenvalues -- 0.36391 0.36891 0.36939 0.37747 0.37756 Alpha virt. eigenvalues -- 0.38541 0.38896 0.39294 0.39484 0.40145 Alpha virt. eigenvalues -- 0.40712 0.41360 0.41880 0.42382 0.43325 Alpha virt. eigenvalues -- 0.43526 0.43751 0.44034 0.44599 0.45308 Alpha virt. eigenvalues -- 0.45615 0.45761 0.45978 0.46781 0.47173 Alpha virt. eigenvalues -- 0.48190 0.48599 0.49190 0.49203 0.50227 Alpha virt. eigenvalues -- 0.50770 0.51389 0.51529 0.52203 0.52580 Alpha virt. eigenvalues -- 0.53262 0.53365 0.53596 0.54795 0.55016 Alpha virt. eigenvalues -- 0.55519 0.55881 0.57591 0.58259 0.58311 Alpha virt. eigenvalues -- 0.58669 0.59180 0.59434 0.61049 0.61085 Alpha virt. eigenvalues -- 0.61844 0.63278 0.63890 0.64570 0.64738 Alpha virt. eigenvalues -- 0.66240 0.66549 0.66973 0.67387 0.68426 Alpha virt. eigenvalues -- 0.69637 0.70296 0.71870 0.72530 0.72921 Alpha virt. eigenvalues -- 0.73592 0.74411 0.75677 0.76844 0.76931 Alpha virt. eigenvalues -- 0.77833 0.78677 0.79163 0.79456 0.79962 Alpha virt. eigenvalues -- 0.80869 0.80887 0.81376 0.81939 0.82104 Alpha virt. eigenvalues -- 0.84091 0.85143 0.86205 0.86348 0.86714 Alpha virt. eigenvalues -- 0.87146 0.88225 0.88825 0.89155 0.90609 Alpha virt. eigenvalues -- 0.90960 0.91501 0.91867 0.92671 0.93221 Alpha virt. eigenvalues -- 0.93254 0.94336 0.94812 0.95613 0.95958 Alpha virt. eigenvalues -- 0.96843 0.97086 0.97583 0.98006 0.98459 Alpha virt. eigenvalues -- 0.99507 0.99772 1.00871 1.02520 1.02859 Alpha virt. eigenvalues -- 1.03663 1.04440 1.04975 1.06202 1.07083 Alpha virt. eigenvalues -- 1.07279 1.07468 1.07638 1.08326 1.08664 Alpha virt. eigenvalues -- 1.09152 1.10266 1.10964 1.11094 1.12527 Alpha virt. eigenvalues -- 1.12658 1.13970 1.14700 1.14904 1.15784 Alpha virt. eigenvalues -- 1.15802 1.16993 1.17856 1.19219 1.19617 Alpha virt. eigenvalues -- 1.20004 1.21252 1.21508 1.22244 1.22258 Alpha virt. eigenvalues -- 1.24357 1.24660 1.26272 1.27123 1.27673 Alpha virt. eigenvalues -- 1.28091 1.28950 1.29995 1.30661 1.31345 Alpha virt. eigenvalues -- 1.31378 1.32686 1.32734 1.32888 1.34169 Alpha virt. eigenvalues -- 1.36386 1.36623 1.38161 1.38967 1.39044 Alpha virt. eigenvalues -- 1.40006 1.40783 1.41182 1.42069 1.42778 Alpha virt. eigenvalues -- 1.44649 1.45089 1.46184 1.47325 1.47800 Alpha virt. eigenvalues -- 1.48931 1.50210 1.50269 1.51189 1.51522 Alpha virt. eigenvalues -- 1.52440 1.52940 1.53617 1.54876 1.55499 Alpha virt. eigenvalues -- 1.56046 1.57081 1.57284 1.58554 1.59193 Alpha virt. eigenvalues -- 1.59235 1.60299 1.61190 1.62094 1.62119 Alpha virt. eigenvalues -- 1.62890 1.64486 1.64712 1.65375 1.65941 Alpha virt. eigenvalues -- 1.66170 1.67164 1.67660 1.69200 1.69521 Alpha virt. eigenvalues -- 1.71174 1.72202 1.72253 1.73182 1.73795 Alpha virt. eigenvalues -- 1.75558 1.75606 1.76397 1.77373 1.77903 Alpha virt. eigenvalues -- 1.77926 1.79522 1.79636 1.81039 1.81065 Alpha virt. eigenvalues -- 1.83184 1.84037 1.84933 1.85235 1.86109 Alpha virt. eigenvalues -- 1.87311 1.88217 1.88674 1.89398 1.90305 Alpha virt. eigenvalues -- 1.91037 1.92462 1.94450 1.95063 1.95941 Alpha virt. eigenvalues -- 1.96839 1.96873 2.00709 2.00758 2.01220 Alpha virt. eigenvalues -- 2.01808 2.03006 2.03156 2.05686 2.07247 Alpha virt. eigenvalues -- 2.07882 2.08753 2.09263 2.09360 2.10812 Alpha virt. eigenvalues -- 2.13087 2.14032 2.14659 2.14746 2.16018 Alpha virt. eigenvalues -- 2.17815 2.19805 2.20162 2.20860 2.21718 Alpha virt. eigenvalues -- 2.21770 2.23105 2.23673 2.25191 2.28882 Alpha virt. eigenvalues -- 2.29552 2.31562 2.32161 2.32848 2.33154 Alpha virt. eigenvalues -- 2.34407 2.34639 2.36932 2.37191 2.41259 Alpha virt. eigenvalues -- 2.42449 2.43404 2.45415 2.46775 2.49243 Alpha virt. eigenvalues -- 2.49476 2.50399 2.51632 2.52431 2.54120 Alpha virt. eigenvalues -- 2.54662 2.56055 2.58519 2.59382 2.63034 Alpha virt. eigenvalues -- 2.63887 2.66077 2.66406 2.68287 2.71895 Alpha virt. eigenvalues -- 2.73035 2.74073 2.76810 2.77372 2.78843 Alpha virt. eigenvalues -- 2.81913 2.82514 2.84657 2.87193 2.87315 Alpha virt. eigenvalues -- 2.92355 2.94267 2.96577 2.96683 2.98026 Alpha virt. eigenvalues -- 3.00496 3.01045 3.03298 3.05112 3.07387 Alpha virt. eigenvalues -- 3.07563 3.09133 3.09892 3.12982 3.13788 Alpha virt. eigenvalues -- 3.15162 3.17002 3.18872 3.20254 3.24368 Alpha virt. eigenvalues -- 3.25096 3.25647 3.29171 3.30968 3.31031 Alpha virt. eigenvalues -- 3.33524 3.34393 3.35204 3.35286 3.38215 Alpha virt. eigenvalues -- 3.39029 3.40962 3.41730 3.42958 3.43626 Alpha virt. eigenvalues -- 3.44031 3.44959 3.45603 3.48190 3.48874 Alpha virt. eigenvalues -- 3.51571 3.52049 3.52312 3.55972 3.56307 Alpha virt. eigenvalues -- 3.56806 3.57898 3.58342 3.60290 3.62293 Alpha virt. eigenvalues -- 3.63294 3.65689 3.66967 3.67126 3.68603 Alpha virt. eigenvalues -- 3.69854 3.70025 3.70785 3.71723 3.73063 Alpha virt. eigenvalues -- 3.74376 3.75082 3.77685 3.79722 3.80797 Alpha virt. eigenvalues -- 3.81668 3.82648 3.84800 3.87214 3.87556 Alpha virt. eigenvalues -- 3.89073 3.90938 3.92371 3.94247 3.94304 Alpha virt. eigenvalues -- 3.96688 3.97281 3.98684 3.99548 4.00320 Alpha virt. eigenvalues -- 4.03259 4.03266 4.03730 4.04728 4.07053 Alpha virt. eigenvalues -- 4.07655 4.08659 4.08814 4.11397 4.11949 Alpha virt. eigenvalues -- 4.12246 4.13363 4.17002 4.17369 4.19903 Alpha virt. eigenvalues -- 4.20050 4.20540 4.22226 4.24273 4.25251 Alpha virt. eigenvalues -- 4.28384 4.29034 4.34304 4.36204 4.39100 Alpha virt. eigenvalues -- 4.41227 4.41348 4.43026 4.43144 4.44212 Alpha virt. eigenvalues -- 4.46097 4.46713 4.47691 4.48354 4.51013 Alpha virt. eigenvalues -- 4.51707 4.54738 4.55258 4.56938 4.56977 Alpha virt. eigenvalues -- 4.57792 4.58598 4.61581 4.61764 4.63103 Alpha virt. eigenvalues -- 4.64116 4.65233 4.68328 4.69660 4.74728 Alpha virt. eigenvalues -- 4.76394 4.76926 4.77776 4.81350 4.83604 Alpha virt. eigenvalues -- 4.85247 4.86670 4.88405 4.89061 4.91917 Alpha virt. eigenvalues -- 4.91956 4.93174 4.95504 4.96871 4.97353 Alpha virt. eigenvalues -- 4.99530 5.03100 5.03279 5.03672 5.05471 Alpha virt. eigenvalues -- 5.09375 5.10169 5.10787 5.11743 5.12893 Alpha virt. eigenvalues -- 5.14483 5.15418 5.17615 5.19156 5.20041 Alpha virt. eigenvalues -- 5.21735 5.22819 5.25411 5.27393 5.28109 Alpha virt. eigenvalues -- 5.30927 5.31649 5.32148 5.36187 5.36668 Alpha virt. eigenvalues -- 5.39655 5.40280 5.44287 5.47706 5.49932 Alpha virt. eigenvalues -- 5.53296 5.55564 5.59145 5.59443 5.61092 Alpha virt. eigenvalues -- 5.62877 5.65286 5.67108 5.70600 5.72113 Alpha virt. eigenvalues -- 5.75795 5.83915 5.84850 5.85442 5.89009 Alpha virt. eigenvalues -- 5.91964 5.92541 5.93907 5.94976 6.00693 Alpha virt. eigenvalues -- 6.01718 6.04308 6.04589 6.13481 6.14337 Alpha virt. eigenvalues -- 6.18900 6.25989 6.30799 6.32490 6.35587 Alpha virt. eigenvalues -- 6.37167 6.41411 6.42231 6.46331 6.46365 Alpha virt. eigenvalues -- 6.50856 6.52066 6.54293 6.54717 6.58330 Alpha virt. eigenvalues -- 6.60426 6.64986 6.65112 6.65640 6.68180 Alpha virt. eigenvalues -- 6.74573 6.75415 6.77288 6.81913 6.88289 Alpha virt. eigenvalues -- 6.94439 6.95761 6.98483 7.02981 7.03212 Alpha virt. eigenvalues -- 7.05913 7.06241 7.09828 7.11366 7.11930 Alpha virt. eigenvalues -- 7.12730 7.15052 7.18031 7.18451 7.25590 Alpha virt. eigenvalues -- 7.27159 7.37337 7.41604 7.42224 7.46413 Alpha virt. eigenvalues -- 7.49312 7.55087 7.68683 7.77171 7.80848 Alpha virt. eigenvalues -- 7.95733 7.99269 8.15452 8.35847 8.51452 Alpha virt. eigenvalues -- 8.71601 14.29257 14.73815 15.33444 15.58163 Alpha virt. eigenvalues -- 17.30322 17.48754 17.70315 18.33318 19.33623 Beta occ. eigenvalues -- -19.34428 -19.34428 -19.30259 -19.30259 -10.36136 Beta occ. eigenvalues -- -10.36136 -10.30551 -10.28979 -10.28979 -1.27049 Beta occ. eigenvalues -- -1.24646 -1.00978 -0.96266 -0.90105 -0.85020 Beta occ. eigenvalues -- -0.80772 -0.70850 -0.70682 -0.62957 -0.61361 Beta occ. eigenvalues -- -0.59544 -0.58614 -0.56520 -0.52936 -0.51782 Beta occ. eigenvalues -- -0.50431 -0.50013 -0.49037 -0.48206 -0.47217 Beta occ. eigenvalues -- -0.44680 -0.43833 -0.41086 -0.37356 -0.35645 Beta occ. eigenvalues -- -0.35045 Beta virt. eigenvalues -- -0.07938 0.02421 0.03342 0.03490 0.04389 Beta virt. eigenvalues -- 0.05276 0.05372 0.05793 0.06813 0.07602 Beta virt. eigenvalues -- 0.07723 0.08158 0.08738 0.10474 0.10771 Beta virt. eigenvalues -- 0.11160 0.11466 0.12206 0.12729 0.12987 Beta virt. eigenvalues -- 0.13773 0.13915 0.14364 0.14465 0.15361 Beta virt. eigenvalues -- 0.15416 0.16186 0.16550 0.16815 0.17492 Beta virt. eigenvalues -- 0.18176 0.18974 0.19021 0.19690 0.19911 Beta virt. eigenvalues -- 0.20817 0.21156 0.21874 0.22104 0.22932 Beta virt. eigenvalues -- 0.23344 0.23718 0.24140 0.24517 0.24784 Beta virt. eigenvalues -- 0.25138 0.25939 0.26853 0.27750 0.28143 Beta virt. eigenvalues -- 0.28507 0.28857 0.29530 0.29853 0.30470 Beta virt. eigenvalues -- 0.31036 0.31652 0.31725 0.31903 0.32130 Beta virt. eigenvalues -- 0.33705 0.33719 0.34415 0.34741 0.34928 Beta virt. eigenvalues -- 0.36116 0.36447 0.37005 0.37021 0.37785 Beta virt. eigenvalues -- 0.37834 0.38703 0.38978 0.39391 0.39728 Beta virt. eigenvalues -- 0.40150 0.40754 0.41526 0.41911 0.42472 Beta virt. eigenvalues -- 0.43460 0.43636 0.43854 0.44076 0.44617 Beta virt. eigenvalues -- 0.45485 0.45668 0.45813 0.45992 0.46888 Beta virt. eigenvalues -- 0.47242 0.48241 0.48638 0.49212 0.49372 Beta virt. eigenvalues -- 0.50346 0.50833 0.51538 0.51705 0.52235 Beta virt. eigenvalues -- 0.52733 0.53316 0.53403 0.53643 0.54836 Beta virt. eigenvalues -- 0.55250 0.55554 0.55941 0.57633 0.58355 Beta virt. eigenvalues -- 0.58362 0.58699 0.59231 0.59451 0.61102 Beta virt. eigenvalues -- 0.61116 0.61882 0.63513 0.63930 0.64612 Beta virt. eigenvalues -- 0.64821 0.66291 0.66596 0.67285 0.67469 Beta virt. eigenvalues -- 0.68491 0.69665 0.70373 0.71949 0.72568 Beta virt. eigenvalues -- 0.72961 0.73641 0.74469 0.75709 0.76881 Beta virt. eigenvalues -- 0.76956 0.77883 0.78713 0.79236 0.79544 Beta virt. eigenvalues -- 0.80030 0.80888 0.80915 0.81412 0.81989 Beta virt. eigenvalues -- 0.82253 0.84132 0.85182 0.86264 0.86384 Beta virt. eigenvalues -- 0.86769 0.87213 0.88343 0.88956 0.89171 Beta virt. eigenvalues -- 0.90656 0.91030 0.91662 0.92028 0.92739 Beta virt. eigenvalues -- 0.93255 0.93313 0.94405 0.94923 0.95685 Beta virt. eigenvalues -- 0.95998 0.96906 0.97223 0.97826 0.98044 Beta virt. eigenvalues -- 0.98553 0.99605 0.99884 1.00915 1.02546 Beta virt. eigenvalues -- 1.02954 1.03696 1.04500 1.05034 1.06496 Beta virt. eigenvalues -- 1.07181 1.07355 1.07542 1.07690 1.08375 Beta virt. eigenvalues -- 1.08705 1.09245 1.10302 1.11032 1.11136 Beta virt. eigenvalues -- 1.12577 1.12710 1.14030 1.14734 1.14984 Beta virt. eigenvalues -- 1.15834 1.15860 1.17016 1.17893 1.19271 Beta virt. eigenvalues -- 1.19621 1.20100 1.21281 1.21519 1.22287 Beta virt. eigenvalues -- 1.22357 1.24435 1.24684 1.26319 1.27178 Beta virt. eigenvalues -- 1.27714 1.28135 1.29154 1.30082 1.30861 Beta virt. eigenvalues -- 1.31386 1.31481 1.32749 1.32867 1.32919 Beta virt. eigenvalues -- 1.34297 1.36429 1.36693 1.38252 1.39066 Beta virt. eigenvalues -- 1.39127 1.40066 1.40876 1.41211 1.42175 Beta virt. eigenvalues -- 1.42864 1.44669 1.45151 1.46275 1.47375 Beta virt. eigenvalues -- 1.48138 1.49062 1.50237 1.50306 1.51309 Beta virt. eigenvalues -- 1.51619 1.52484 1.52993 1.53852 1.54957 Beta virt. eigenvalues -- 1.55521 1.56047 1.57106 1.57362 1.58617 Beta virt. eigenvalues -- 1.59246 1.59303 1.60354 1.61297 1.62153 Beta virt. eigenvalues -- 1.62173 1.63024 1.64535 1.64754 1.65419 Beta virt. eigenvalues -- 1.65984 1.66197 1.67229 1.67732 1.69353 Beta virt. eigenvalues -- 1.69570 1.71271 1.72312 1.72386 1.73252 Beta virt. eigenvalues -- 1.73947 1.75693 1.75721 1.76534 1.77459 Beta virt. eigenvalues -- 1.78062 1.78097 1.79588 1.79750 1.81164 Beta virt. eigenvalues -- 1.81173 1.83409 1.84155 1.84985 1.85293 Beta virt. eigenvalues -- 1.86441 1.87555 1.88468 1.88888 1.89529 Beta virt. eigenvalues -- 1.90368 1.91179 1.92607 1.94508 1.95139 Beta virt. eigenvalues -- 1.95987 1.97000 1.97036 2.00778 2.00849 Beta virt. eigenvalues -- 2.01324 2.01948 2.03057 2.03357 2.05794 Beta virt. eigenvalues -- 2.07337 2.08048 2.08835 2.09431 2.09562 Beta virt. eigenvalues -- 2.10924 2.13179 2.14153 2.14852 2.14903 Beta virt. eigenvalues -- 2.16104 2.18052 2.19937 2.20381 2.21012 Beta virt. eigenvalues -- 2.21859 2.21972 2.23260 2.23906 2.25335 Beta virt. eigenvalues -- 2.29065 2.29750 2.31715 2.32488 2.33204 Beta virt. eigenvalues -- 2.33544 2.34667 2.34906 2.37202 2.37456 Beta virt. eigenvalues -- 2.41845 2.42786 2.43569 2.45763 2.47070 Beta virt. eigenvalues -- 2.49463 2.49903 2.50732 2.52062 2.52587 Beta virt. eigenvalues -- 2.54392 2.55048 2.56277 2.58856 2.59663 Beta virt. eigenvalues -- 2.63308 2.64231 2.66263 2.66621 2.68657 Beta virt. eigenvalues -- 2.72211 2.73462 2.74578 2.77080 2.77889 Beta virt. eigenvalues -- 2.79040 2.82208 2.82866 2.85136 2.87483 Beta virt. eigenvalues -- 2.87685 2.92734 2.94588 2.96910 2.97359 Beta virt. eigenvalues -- 2.98282 3.00828 3.01402 3.03576 3.05446 Beta virt. eigenvalues -- 3.07678 3.07713 3.09460 3.10227 3.13323 Beta virt. eigenvalues -- 3.13977 3.15371 3.17368 3.19508 3.20431 Beta virt. eigenvalues -- 3.24617 3.25254 3.25935 3.29433 3.31148 Beta virt. eigenvalues -- 3.31237 3.33788 3.34455 3.35505 3.35517 Beta virt. eigenvalues -- 3.38544 3.39224 3.41115 3.41989 3.43064 Beta virt. eigenvalues -- 3.43715 3.44200 3.45023 3.45683 3.48270 Beta virt. eigenvalues -- 3.49006 3.51698 3.52129 3.52391 3.56042 Beta virt. eigenvalues -- 3.56534 3.56997 3.58117 3.58613 3.60346 Beta virt. eigenvalues -- 3.62420 3.63515 3.65809 3.67038 3.67242 Beta virt. eigenvalues -- 3.68774 3.69942 3.70129 3.70837 3.71885 Beta virt. eigenvalues -- 3.73123 3.74440 3.75137 3.77748 3.79747 Beta virt. eigenvalues -- 3.80869 3.81732 3.82725 3.84861 3.87243 Beta virt. eigenvalues -- 3.87607 3.89175 3.91014 3.92468 3.94331 Beta virt. eigenvalues -- 3.94416 3.96839 3.97296 3.98715 3.99661 Beta virt. eigenvalues -- 4.00350 4.03230 4.03296 4.03778 4.04826 Beta virt. eigenvalues -- 4.06938 4.07723 4.08747 4.08857 4.11466 Beta virt. eigenvalues -- 4.11988 4.12306 4.13341 4.17060 4.17475 Beta virt. eigenvalues -- 4.19936 4.20062 4.20660 4.22310 4.24290 Beta virt. eigenvalues -- 4.25318 4.28404 4.29379 4.34278 4.36254 Beta virt. eigenvalues -- 4.39192 4.41294 4.41874 4.43126 4.43209 Beta virt. eigenvalues -- 4.44195 4.46049 4.47018 4.47779 4.48451 Beta virt. eigenvalues -- 4.50900 4.51712 4.54862 4.55714 4.57004 Beta virt. eigenvalues -- 4.57094 4.57866 4.58880 4.61859 4.61986 Beta virt. eigenvalues -- 4.63322 4.64206 4.65279 4.68644 4.69727 Beta virt. eigenvalues -- 4.74786 4.77017 4.77064 4.77969 4.81510 Beta virt. eigenvalues -- 4.83784 4.85292 4.87052 4.88465 4.89281 Beta virt. eigenvalues -- 4.92054 4.92055 4.93394 4.95751 4.97044 Beta virt. eigenvalues -- 4.97388 4.99795 5.03231 5.03356 5.03748 Beta virt. eigenvalues -- 5.05540 5.09514 5.10236 5.10932 5.11766 Beta virt. eigenvalues -- 5.12991 5.14493 5.15603 5.17686 5.19229 Beta virt. eigenvalues -- 5.20247 5.21790 5.22957 5.25506 5.27430 Beta virt. eigenvalues -- 5.28196 5.31027 5.31877 5.32243 5.36408 Beta virt. eigenvalues -- 5.36739 5.39713 5.40452 5.44437 5.47777 Beta virt. eigenvalues -- 5.50000 5.53339 5.55607 5.59217 5.59539 Beta virt. eigenvalues -- 5.61196 5.62913 5.65359 5.67278 5.71341 Beta virt. eigenvalues -- 5.72567 5.77333 5.83954 5.84906 5.85618 Beta virt. eigenvalues -- 5.89047 5.92047 5.92628 5.94245 5.95067 Beta virt. eigenvalues -- 6.01164 6.02084 6.04543 6.04755 6.13933 Beta virt. eigenvalues -- 6.15345 6.19614 6.26724 6.31357 6.33128 Beta virt. eigenvalues -- 6.35862 6.37911 6.42283 6.42823 6.46747 Beta virt. eigenvalues -- 6.47675 6.51445 6.52649 6.55030 6.55380 Beta virt. eigenvalues -- 6.58973 6.61134 6.66131 6.66169 6.66783 Beta virt. eigenvalues -- 6.69020 6.74980 6.76446 6.78424 6.83491 Beta virt. eigenvalues -- 6.89805 6.95409 6.97585 7.00415 7.04061 Beta virt. eigenvalues -- 7.04879 7.07275 7.07903 7.11293 7.13369 Beta virt. eigenvalues -- 7.13637 7.13939 7.16471 7.18742 7.19837 Beta virt. eigenvalues -- 7.27570 7.29066 7.38996 7.43548 7.43710 Beta virt. eigenvalues -- 7.48337 7.51085 7.57004 7.70656 7.78075 Beta virt. eigenvalues -- 7.81551 7.97588 8.00494 8.17195 8.36430 Beta virt. eigenvalues -- 8.52104 8.73504 14.30369 14.74799 15.34291 Beta virt. eigenvalues -- 15.58998 17.30329 17.48793 17.70309 18.33371 Beta virt. eigenvalues -- 19.33662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.362482 0.410833 0.390124 0.429600 -0.347945 -0.148230 2 H 0.410833 0.403700 -0.008748 -0.006359 -0.038170 -0.011848 3 H 0.390124 -0.008748 0.357677 -0.005768 0.009156 0.001098 4 H 0.429600 -0.006359 -0.005768 0.383464 -0.020637 -0.011209 5 C -0.347945 -0.038170 0.009156 -0.020637 6.040668 0.269096 6 H -0.148230 -0.011848 0.001098 -0.011209 0.269096 0.501477 7 C 0.123499 -0.024343 0.004819 0.002662 -0.126496 -0.036316 8 H -0.072546 -0.041754 0.004091 -0.002194 0.031067 0.010028 9 H 0.004340 0.010658 -0.008721 -0.000042 -0.128441 0.014047 10 C -0.039465 0.007546 0.000037 -0.004315 0.149302 0.026964 11 H 0.004572 0.000435 0.000121 -0.000499 0.026964 -0.016246 12 C -0.010828 0.000436 -0.000322 0.000458 -0.039465 0.004572 13 H 0.000436 0.000866 -0.000265 0.000029 0.007546 0.000435 14 H 0.000458 0.000029 0.000077 -0.000029 -0.004315 -0.000499 15 H -0.000322 -0.000265 0.000243 0.000077 0.000037 0.000121 16 O 0.066089 0.016916 -0.005716 -0.007141 -0.273647 0.031886 17 O 0.012244 0.010627 -0.001430 0.008541 -0.056283 -0.008704 18 H 0.007847 0.002459 -0.000911 0.000708 -0.008026 0.005637 19 O 0.005288 -0.000411 0.000600 0.001104 0.047142 -0.011234 20 O 0.007952 0.000452 0.000084 0.000041 -0.004078 0.004021 7 8 9 10 11 12 1 C 0.123499 -0.072546 0.004340 -0.039465 0.004572 -0.010828 2 H -0.024343 -0.041754 0.010658 0.007546 0.000435 0.000436 3 H 0.004819 0.004091 -0.008721 0.000037 0.000121 -0.000322 4 H 0.002662 -0.002194 -0.000042 -0.004315 -0.000499 0.000458 5 C -0.126496 0.031067 -0.128441 0.149302 0.026964 -0.039465 6 H -0.036316 0.010028 0.014047 0.026964 -0.016246 0.004572 7 C 5.957850 0.330171 0.185082 -0.126496 -0.036316 0.123499 8 H 0.330171 0.796168 -0.167444 0.031067 0.010028 -0.072546 9 H 0.185082 -0.167444 0.657354 -0.128441 0.014047 0.004340 10 C -0.126496 0.031067 -0.128441 6.040668 0.269096 -0.347945 11 H -0.036316 0.010028 0.014047 0.269096 0.501477 -0.148230 12 C 0.123499 -0.072546 0.004340 -0.347945 -0.148230 6.362483 13 H -0.024343 -0.041754 0.010658 -0.038170 -0.011848 0.410833 14 H 0.002662 -0.002194 -0.000042 -0.020637 -0.011209 0.429600 15 H 0.004819 0.004091 -0.008721 0.009156 0.001098 0.390124 16 O -0.004088 0.002285 -0.009194 0.047142 -0.011234 0.005288 17 O -0.036524 -0.020282 0.020621 -0.004078 0.004021 0.007952 18 H 0.001174 -0.021722 0.011653 -0.008026 0.005637 0.007847 19 O -0.004088 0.002285 -0.009194 -0.273647 0.031886 0.066089 20 O -0.036524 -0.020282 0.020621 -0.056283 -0.008704 0.012244 13 14 15 16 17 18 1 C 0.000436 0.000458 -0.000322 0.066089 0.012244 0.007847 2 H 0.000866 0.000029 -0.000265 0.016916 0.010627 0.002459 3 H -0.000265 0.000077 0.000243 -0.005716 -0.001430 -0.000911 4 H 0.000029 -0.000029 0.000077 -0.007141 0.008541 0.000708 5 C 0.007546 -0.004315 0.000037 -0.273647 -0.056283 -0.008026 6 H 0.000435 -0.000499 0.000121 0.031886 -0.008704 0.005637 7 C -0.024343 0.002662 0.004819 -0.004088 -0.036524 0.001174 8 H -0.041754 -0.002194 0.004091 0.002285 -0.020282 -0.021722 9 H 0.010658 -0.000042 -0.008721 -0.009194 0.020621 0.011653 10 C -0.038170 -0.020637 0.009156 0.047142 -0.004078 -0.008026 11 H -0.011848 -0.011209 0.001098 -0.011234 0.004021 0.005637 12 C 0.410833 0.429600 0.390124 0.005288 0.007952 0.007847 13 H 0.403700 -0.006359 -0.008748 -0.000411 0.000452 0.002459 14 H -0.006359 0.383464 -0.005768 0.001104 0.000041 0.000708 15 H -0.008748 -0.005768 0.357677 0.000600 0.000084 -0.000911 16 O -0.000411 0.001104 0.000600 8.776014 -0.317618 0.026665 17 O 0.000452 0.000041 0.000084 -0.317618 8.961327 0.052699 18 H 0.002459 0.000708 -0.000911 0.026665 0.052699 0.506913 19 O 0.016916 -0.007141 -0.005716 -0.036547 0.042561 0.026665 20 O 0.010627 0.008541 -0.001430 0.042561 -0.232316 0.052698 19 20 1 C 0.005288 0.007952 2 H -0.000411 0.000452 3 H 0.000600 0.000084 4 H 0.001104 0.000041 5 C 0.047142 -0.004078 6 H -0.011234 0.004021 7 C -0.004088 -0.036524 8 H 0.002285 -0.020282 9 H -0.009194 0.020621 10 C -0.273647 -0.056283 11 H 0.031886 -0.008704 12 C 0.066089 0.012244 13 H 0.016916 0.010627 14 H -0.007141 0.008541 15 H -0.005716 -0.001430 16 O -0.036547 0.042561 17 O 0.042561 -0.232316 18 H 0.026665 0.052698 19 O 8.776013 -0.317618 20 O -0.317618 8.961327 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001146 -0.003244 0.002532 0.002118 0.014243 -0.001778 2 H -0.003244 0.000142 0.000291 0.001083 0.003743 -0.001466 3 H 0.002532 0.000291 -0.000388 -0.002104 -0.002464 0.002513 4 H 0.002118 0.001083 -0.002104 0.006902 -0.002467 -0.005605 5 C 0.014243 0.003743 -0.002464 -0.002467 -0.016078 -0.013448 6 H -0.001778 -0.001466 0.002513 -0.005605 -0.013448 0.020399 7 C 0.003419 0.001130 -0.001433 0.000761 0.002241 -0.001568 8 H 0.000933 -0.000538 -0.000555 0.000110 -0.003095 0.000882 9 H -0.001712 -0.000365 0.000861 -0.000668 0.003799 0.000794 10 C 0.001678 -0.000404 0.000428 -0.000459 -0.008995 0.003714 11 H -0.000270 0.000067 -0.000029 -0.000044 0.003714 -0.002891 12 C 0.000733 0.000111 -0.000010 0.000108 0.001678 -0.000270 13 H 0.000111 -0.000032 0.000037 -0.000023 -0.000404 0.000067 14 H 0.000108 -0.000023 0.000003 0.000018 -0.000459 -0.000044 15 H -0.000010 0.000037 -0.000033 0.000003 0.000428 -0.000029 16 O -0.005056 0.000187 -0.000796 0.006083 -0.009514 0.001947 17 O -0.004435 -0.001397 0.000989 -0.004678 0.018290 0.001776 18 H 0.000153 -0.000222 0.000153 -0.000035 0.000316 -0.000511 19 O -0.000152 0.000240 -0.000288 0.000497 0.001860 -0.005919 20 O -0.000555 -0.000278 0.000131 -0.000512 -0.005505 0.003150 7 8 9 10 11 12 1 C 0.003419 0.000933 -0.001712 0.001678 -0.000270 0.000733 2 H 0.001130 -0.000538 -0.000365 -0.000404 0.000067 0.000111 3 H -0.001433 -0.000555 0.000861 0.000428 -0.000029 -0.000010 4 H 0.000761 0.000110 -0.000668 -0.000459 -0.000044 0.000108 5 C 0.002241 -0.003095 0.003799 -0.008995 0.003714 0.001678 6 H -0.001568 0.000882 0.000794 0.003714 -0.002891 -0.000270 7 C 0.012821 -0.000911 -0.004464 0.002241 -0.001568 0.003419 8 H -0.000911 0.009138 -0.001573 -0.003095 0.000882 0.000933 9 H -0.004464 -0.001573 -0.001670 0.003799 0.000794 -0.001712 10 C 0.002241 -0.003095 0.003799 -0.016078 -0.013448 0.014243 11 H -0.001568 0.000882 0.000794 -0.013448 0.020399 -0.001778 12 C 0.003419 0.000933 -0.001712 0.014243 -0.001778 -0.001146 13 H 0.001130 -0.000538 -0.000365 0.003743 -0.001466 -0.003244 14 H 0.000761 0.000110 -0.000668 -0.002467 -0.005605 0.002118 15 H -0.001433 -0.000555 0.000861 -0.002464 0.002513 0.002532 16 O 0.000963 0.000585 -0.000340 0.001860 -0.005919 -0.000152 17 O 0.001902 -0.001122 0.000540 -0.005505 0.003150 -0.000555 18 H -0.001554 0.001400 -0.001233 0.000316 -0.000511 0.000153 19 O 0.000963 0.000585 -0.000340 -0.009514 0.001947 -0.005056 20 O 0.001902 -0.001122 0.000540 0.018290 0.001776 -0.004435 13 14 15 16 17 18 1 C 0.000111 0.000108 -0.000010 -0.005056 -0.004435 0.000153 2 H -0.000032 -0.000023 0.000037 0.000187 -0.001397 -0.000222 3 H 0.000037 0.000003 -0.000033 -0.000796 0.000989 0.000153 4 H -0.000023 0.000018 0.000003 0.006083 -0.004678 -0.000035 5 C -0.000404 -0.000459 0.000428 -0.009514 0.018290 0.000316 6 H 0.000067 -0.000044 -0.000029 0.001947 0.001776 -0.000511 7 C 0.001130 0.000761 -0.001433 0.000963 0.001902 -0.001554 8 H -0.000538 0.000110 -0.000555 0.000585 -0.001122 0.001400 9 H -0.000365 -0.000668 0.000861 -0.000340 0.000540 -0.001233 10 C 0.003743 -0.002467 -0.002464 0.001860 -0.005505 0.000316 11 H -0.001466 -0.005605 0.002513 -0.005919 0.003150 -0.000511 12 C -0.003244 0.002118 0.002532 -0.000152 -0.000555 0.000153 13 H 0.000142 0.001083 0.000291 0.000240 -0.000278 -0.000222 14 H 0.001083 0.006902 -0.002104 0.000497 -0.000512 -0.000035 15 H 0.000291 -0.002104 -0.000388 -0.000288 0.000131 0.000153 16 O 0.000240 0.000497 -0.000288 0.306539 -0.084349 -0.003551 17 O -0.000278 -0.000512 0.000131 -0.084349 0.426542 0.029781 18 H -0.000222 -0.000035 0.000153 -0.003551 0.029781 -0.126512 19 O 0.000187 0.006083 -0.000796 -0.031361 0.022256 -0.003551 20 O -0.001397 -0.004678 0.000989 0.022256 -0.071772 0.029781 19 20 1 C -0.000152 -0.000555 2 H 0.000240 -0.000278 3 H -0.000288 0.000131 4 H 0.000497 -0.000512 5 C 0.001860 -0.005505 6 H -0.005919 0.003150 7 C 0.000963 0.001902 8 H 0.000585 -0.001122 9 H -0.000340 0.000540 10 C -0.009514 0.018290 11 H 0.001947 0.001776 12 C -0.005056 -0.004435 13 H 0.000187 -0.001397 14 H 0.006083 -0.004678 15 H -0.000796 0.000989 16 O -0.031361 0.022256 17 O 0.022256 -0.071772 18 H -0.003551 0.029781 19 O 0.306539 -0.084349 20 O -0.084349 0.426542 Mulliken charges and spin densities: 1 2 1 C -1.206427 0.007670 2 H 0.266940 -0.000938 3 H 0.263754 -0.000163 4 H 0.231509 0.001089 5 C 0.466524 -0.012118 6 H 0.374903 0.001714 7 C -0.280705 0.020722 8 H 0.241438 0.002453 9 H 0.506820 -0.003125 10 C 0.466524 -0.012118 11 H 0.374903 0.001714 12 C -1.206427 0.007670 13 H 0.266940 -0.000938 14 H 0.231509 0.001089 15 H 0.263754 -0.000163 16 O -0.350955 0.199831 17 O -0.443937 0.330755 18 H 0.327826 -0.075730 19 O -0.350954 0.199831 20 O -0.443938 0.330755 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.444224 0.007658 5 C 0.841426 -0.010404 7 C 0.467553 0.020051 10 C 0.841426 -0.010404 12 C -0.444224 0.007658 16 O -0.350955 0.199831 17 O -0.116111 0.255025 19 O -0.350954 0.199831 20 O -0.443938 0.330755 Electronic spatial extent (au): = 1243.9571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5810 Z= 0.1214 Tot= 4.5826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5216 YY= -56.6221 ZZ= -54.2652 XY= 0.0000 XZ= 0.0000 YZ= -1.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2814 YY= -1.8192 ZZ= 0.5378 XY= 0.0000 XZ= 0.0000 YZ= -1.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.1999 ZZZ= 1.9031 XYY= 0.0000 XXY= -6.2060 XXZ= 2.8806 XZZ= 0.0000 YZZ= 3.0345 YYZ= 0.4572 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.4350 YYYY= -450.7621 ZZZZ= -154.4248 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.7899 ZZZX= 0.0000 ZZZY= -8.7964 XXYY= -249.6781 XXZZ= -189.1485 YYZZ= -103.5954 XXYZ= -1.3181 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.259602638429D+02 E-N=-2.218744984926D+03 KE= 4.949975314558D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00648 7.28655 2.60002 2.43053 2 H(1) -0.00018 -0.81411 -0.29049 -0.27156 3 H(1) -0.00029 -1.28783 -0.45953 -0.42957 4 H(1) -0.00025 -1.10164 -0.39309 -0.36747 5 C(13) -0.00727 -8.17741 -2.91790 -2.72769 6 H(1) -0.00012 -0.55431 -0.19779 -0.18490 7 C(13) -0.00346 -3.89326 -1.38921 -1.29865 8 H(1) -0.00031 -1.40016 -0.49961 -0.46704 9 H(1) -0.00065 -2.90270 -1.03575 -0.96824 10 C(13) -0.00727 -8.17741 -2.91790 -2.72769 11 H(1) -0.00012 -0.55431 -0.19779 -0.18490 12 C(13) 0.00648 7.28656 2.60003 2.43053 13 H(1) -0.00018 -0.81411 -0.29049 -0.27156 14 H(1) -0.00025 -1.10164 -0.39309 -0.36747 15 H(1) -0.00029 -1.28783 -0.45953 -0.42957 16 O(17) 0.03120 -18.91581 -6.74963 -6.30964 17 O(17) -0.00802 4.86189 1.73484 1.62175 18 H(1) -0.02520 -112.62480 -40.18733 -37.56759 19 O(17) 0.03120 -18.91582 -6.74963 -6.30964 20 O(17) -0.00802 4.86188 1.73484 1.62175 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004539 -0.003620 -0.000918 2 Atom -0.000979 0.001786 -0.000807 3 Atom -0.001116 0.003504 -0.002388 4 Atom 0.003717 -0.000224 -0.003493 5 Atom -0.000746 0.009231 -0.008485 6 Atom -0.003344 0.006564 -0.003220 7 Atom 0.025385 -0.004729 -0.020656 8 Atom -0.002556 0.003399 -0.000843 9 Atom -0.001727 0.005878 -0.004151 10 Atom -0.000746 0.009231 -0.008485 11 Atom -0.003344 0.006564 -0.003220 12 Atom 0.004539 -0.003620 -0.000918 13 Atom -0.000979 0.001786 -0.000807 14 Atom 0.003717 -0.000224 -0.003493 15 Atom -0.001116 0.003504 -0.002388 16 Atom 1.054812 -0.515093 -0.539719 17 Atom 1.484988 -0.756076 -0.728911 18 Atom 0.177061 -0.090676 -0.086385 19 Atom 1.054812 -0.515093 -0.539719 20 Atom 1.484988 -0.756076 -0.728911 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009839 0.014017 0.006032 2 Atom 0.004904 0.003015 0.002953 3 Atom 0.002319 0.000751 0.000909 4 Atom 0.004328 -0.000362 0.000254 5 Atom 0.002565 0.000072 0.000814 6 Atom 0.001770 -0.001018 -0.006469 7 Atom 0.000000 0.000000 0.002088 8 Atom 0.000000 0.000000 0.005616 9 Atom 0.000000 0.000000 0.001268 10 Atom -0.002565 -0.000072 0.000814 11 Atom -0.001770 0.001018 -0.006469 12 Atom -0.009839 -0.014017 0.006032 13 Atom -0.004904 -0.003015 0.002953 14 Atom -0.004328 0.000362 0.000254 15 Atom -0.002319 -0.000751 0.000909 16 Atom 0.031565 0.193999 0.014037 17 Atom -0.032043 0.280105 0.008527 18 Atom 0.000000 0.000000 -0.008636 19 Atom -0.031565 -0.193999 0.014037 20 Atom 0.032043 -0.280105 0.008527 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0130 -1.744 -0.622 -0.582 0.6936 -0.3093 -0.6505 1 C(13) Bbb -0.0083 -1.120 -0.400 -0.373 -0.0974 0.8545 -0.5102 Bcc 0.0213 2.864 1.022 0.955 0.7137 0.4173 0.5626 Baa -0.0049 -2.591 -0.924 -0.864 0.8286 -0.4996 -0.2526 2 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 -0.0465 -0.5110 0.8583 Bcc 0.0076 4.046 1.444 1.350 0.5579 0.6995 0.4467 Baa -0.0027 -1.464 -0.522 -0.488 -0.4745 0.0483 0.8789 3 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.7910 -0.4148 0.4498 Bcc 0.0046 2.480 0.885 0.827 0.3863 0.9086 0.1586 Baa -0.0037 -1.990 -0.710 -0.664 0.2793 -0.4078 0.8693 4 H(1) Bbb -0.0028 -1.481 -0.528 -0.494 -0.4629 0.7360 0.4940 Bcc 0.0065 3.471 1.238 1.158 0.8412 0.5404 -0.0168 Baa -0.0085 -1.144 -0.408 -0.381 0.0062 -0.0467 0.9989 5 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 0.9721 -0.2341 -0.0169 Bcc 0.0099 1.327 0.473 0.443 0.2346 0.9711 0.0440 Baa -0.0064 -3.438 -1.227 -1.147 0.0431 0.4402 0.8969 6 H(1) Bbb -0.0036 -1.946 -0.694 -0.649 0.9877 -0.1535 0.0279 Bcc 0.0101 5.384 1.921 1.796 0.1500 0.8847 -0.4414 Baa -0.0209 -2.808 -1.002 -0.937 0.0000 -0.1279 0.9918 7 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 0.0000 0.9918 0.1279 Bcc 0.0254 3.406 1.216 1.136 1.0000 0.0000 0.0000 Baa -0.0047 -2.521 -0.900 -0.841 0.0000 -0.5687 0.8226 8 H(1) Bbb -0.0026 -1.364 -0.487 -0.455 1.0000 0.0000 0.0000 Bcc 0.0073 3.885 1.386 1.296 0.0000 0.8226 0.5687 Baa -0.0043 -2.299 -0.820 -0.767 0.0000 -0.1235 0.9923 9 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 1.0000 0.0000 0.0000 Bcc 0.0060 3.220 1.149 1.074 0.0000 0.9923 0.1235 Baa -0.0085 -1.144 -0.408 -0.381 -0.0062 -0.0467 0.9989 10 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 0.9721 0.2341 0.0169 Bcc 0.0099 1.327 0.473 0.443 -0.2346 0.9711 0.0440 Baa -0.0064 -3.438 -1.227 -1.147 -0.0431 0.4402 0.8969 11 H(1) Bbb -0.0036 -1.946 -0.694 -0.649 0.9877 0.1535 -0.0279 Bcc 0.0101 5.384 1.921 1.796 -0.1500 0.8847 -0.4414 Baa -0.0130 -1.744 -0.622 -0.582 0.6936 0.3093 0.6505 12 C(13) Bbb -0.0083 -1.120 -0.400 -0.373 0.0974 0.8545 -0.5102 Bcc 0.0213 2.864 1.022 0.955 0.7137 -0.4173 -0.5626 Baa -0.0049 -2.591 -0.924 -0.864 0.8286 0.4996 0.2526 13 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.0465 -0.5110 0.8583 Bcc 0.0076 4.046 1.444 1.350 -0.5579 0.6995 0.4467 Baa -0.0037 -1.990 -0.710 -0.664 -0.2793 -0.4078 0.8693 14 H(1) Bbb -0.0028 -1.481 -0.528 -0.494 0.4629 0.7360 0.4940 Bcc 0.0065 3.471 1.238 1.158 0.8412 -0.5404 0.0168 Baa -0.0027 -1.464 -0.522 -0.488 0.4745 0.0483 0.8789 15 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.7910 0.4148 -0.4498 Bcc 0.0046 2.480 0.885 0.827 -0.3863 0.9086 0.1586 Baa -0.5651 40.889 14.590 13.639 -0.1126 -0.2021 0.9729 16 O(17) Bbb -0.5137 37.169 13.263 12.398 -0.0442 0.9791 0.1983 Bcc 1.0788 -78.058 -27.853 -26.037 0.9927 0.0207 0.1192 Baa -0.7731 55.941 19.961 18.660 -0.1069 -0.5990 0.7936 17 O(17) Bbb -0.7472 54.067 19.292 18.035 -0.0633 0.8006 0.5958 Bcc 1.5203 -110.007 -39.253 -36.694 0.9923 -0.0135 0.1235 Baa -0.0974 -51.984 -18.549 -17.340 0.0000 0.7878 0.6160 18 H(1) Bbb -0.0796 -42.488 -15.161 -14.172 0.0000 -0.6160 0.7878 Bcc 0.1771 94.471 33.710 31.512 1.0000 0.0000 0.0000 Baa -0.5651 40.889 14.590 13.639 0.1126 -0.2021 0.9729 19 O(17) Bbb -0.5137 37.169 13.263 12.398 0.0442 0.9791 0.1983 Bcc 1.0788 -78.058 -27.853 -26.037 0.9927 -0.0207 -0.1192 Baa -0.7731 55.941 19.961 18.660 0.1069 -0.5990 0.7936 20 O(17) Bbb -0.7472 54.067 19.292 18.035 0.0633 0.8006 0.5958 Bcc 1.5203 -110.007 -39.253 -36.694 0.9923 0.0135 -0.1235 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.5299451587,-1.0550798072,-0.3178087111\H,-2.545483883 2,-0.6131042886,-1.3127677599\H,-2.5538229915,-2.1400945205,-0.4170506 688\H,-3.4197251248,-0.7358336623,0.2216283365\C,-1.2777852853,-0.6287 641326,0.4248909597\H,-1.288284123,-1.0207987459,1.4439763115\C,-0.000 0024844,-1.0566334615,-0.2834470391\H,-0.0000017575,-0.6733638111,-1.3 041459484\H,-0.000004895,-2.1454172619,-0.3554007342\C,1.2777824031,-0 .6287697664,0.4248905733\H,1.2882797934,-1.0208042287,1.4439760065\C,2 .5299401446,-1.0550911951,-0.3178093911\H,2.5454805029,-0.6131160204,- 1.312768571\H,3.4197216992,-0.7358488355,0.2216272888\H,2.5538131398,- 2.1401060436,-0.4170510501\O,-1.2949333917,0.7918425159,0.6692113464\O ,-1.1733370602,1.4902849996,-0.4853181381\H,0.0000033116,1.6177455555, -0.5843266762\O,1.2949369289,0.791836839,0.6692107056\O,1.1733432316,1 .4902798714,-0.4853188404\\Version=EM64L-G09RevD.01\State=2-A\HF=-497. 846586\S2=0.75718\S2-1=0.\S2A=0.750033\RMSD=8.047e-09\RMSF=3.532e-06\D ipole=-0.0000039,-1.8025268,0.0385555\Quadrupole=0.9526563,-1.3414969, 0.3888405,-0.0000058,0.0000008,-1.0817631\PG=C01 [X(C5H11O4)]\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 4 days 21 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:23:17 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.5299451587,-1.0550798072,-0.3178087111 H,0,-2.5454838832,-0.6131042886,-1.3127677599 H,0,-2.5538229915,-2.1400945205,-0.4170506688 H,0,-3.4197251248,-0.7358336623,0.2216283365 C,0,-1.2777852853,-0.6287641326,0.4248909597 H,0,-1.288284123,-1.0207987459,1.4439763115 C,0,-0.0000024844,-1.0566334615,-0.2834470391 H,0,-0.0000017575,-0.6733638111,-1.3041459484 H,0,-0.000004895,-2.1454172619,-0.3554007342 C,0,1.2777824031,-0.6287697664,0.4248905733 H,0,1.2882797934,-1.0208042287,1.4439760065 C,0,2.5299401446,-1.0550911951,-0.3178093911 H,0,2.5454805029,-0.6131160204,-1.312768571 H,0,3.4197216992,-0.7358488355,0.2216272888 H,0,2.5538131398,-2.1401060436,-0.4170510501 O,0,-1.2949333917,0.7918425159,0.6692113464 O,0,-1.1733370602,1.4902849996,-0.4853181381 H,0,0.0000033116,1.6177455555,-0.5843266762 O,0,1.2949369289,0.791836839,0.6692107056 O,0,1.1733432316,1.4902798714,-0.4853188404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5223 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4416 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5223 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.517 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4416 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3548 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1844 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1844 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3548 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6999 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7941 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1872 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6175 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0269 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4697 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.3705 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.7079 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 110.4934 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9629 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.2749 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.4578 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.6818 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.1272 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.1432 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.8001 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.6818 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.1272 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.9629 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.7079 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.4578 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3705 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.2749 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 110.4934 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.1872 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.4697 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.0269 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7941 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.6999 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.6175 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.2559 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.4524 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 164.3357 calculate D2E/DX2 analytically ! ! A34 A(10,19,20) 111.2559 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.4524 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 176.5772 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -60.044 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.3892 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -63.5816 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 59.7972 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -174.7696 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 56.3364 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.7152 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.8517 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 55.6928 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -60.4173 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,10) 179.2183 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 179.2978 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 63.1877 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -57.1766 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -69.2157 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 174.6742 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 54.3098 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -68.1312 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 174.9046 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 58.0056 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 57.1766 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -179.2183 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -54.3098 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -179.2978 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -55.6928 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 69.2157 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -63.1877 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 60.4173 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -174.6742 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.044 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -179.7152 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -59.7972 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.5772 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -56.3364 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 63.5816 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -65.3892 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 54.8517 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 174.7696 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -58.0056 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -174.9046 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 68.1312 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -90.1214 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 21.4285 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -21.4285 calculate D2E/DX2 analytically ! ! D46 D(10,19,20,18) 90.1214 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529945 -1.055080 -0.317809 2 1 0 -2.545484 -0.613104 -1.312768 3 1 0 -2.553823 -2.140095 -0.417051 4 1 0 -3.419725 -0.735834 0.221628 5 6 0 -1.277785 -0.628764 0.424891 6 1 0 -1.288284 -1.020799 1.443976 7 6 0 -0.000002 -1.056633 -0.283447 8 1 0 -0.000002 -0.673364 -1.304146 9 1 0 -0.000005 -2.145417 -0.355401 10 6 0 1.277782 -0.628770 0.424891 11 1 0 1.288280 -1.020804 1.443976 12 6 0 2.529940 -1.055091 -0.317809 13 1 0 2.545481 -0.613116 -1.312769 14 1 0 3.419722 -0.735849 0.221627 15 1 0 2.553813 -2.140106 -0.417051 16 8 0 -1.294933 0.791843 0.669211 17 8 0 -1.173337 1.490285 -0.485318 18 1 0 0.000003 1.617746 -0.584327 19 8 0 1.294937 0.791837 0.669211 20 8 0 1.173343 1.490280 -0.485319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088819 0.000000 3 H 1.089806 1.770333 0.000000 4 H 1.088402 1.770235 1.769081 0.000000 5 C 1.516988 2.150991 2.149711 2.154225 0.000000 6 H 2.155640 3.057189 2.513530 2.473536 1.091942 7 C 2.530176 2.781312 2.777362 3.471673 1.522348 8 H 2.742113 2.546210 3.075750 3.745183 2.150416 9 H 2.755149 3.121538 2.554568 3.743578 2.131153 10 C 3.902836 4.199651 4.204066 4.703122 2.555568 11 H 4.205223 4.739578 4.413387 4.872438 2.788713 12 C 5.059885 5.190879 5.199205 5.982594 3.902836 13 H 5.190879 5.090964 5.397858 6.160610 4.199651 14 H 5.982594 6.160610 6.169526 6.839447 4.703122 15 H 5.199205 5.397858 5.107636 6.169526 4.204066 16 O 2.431169 2.732397 3.370612 2.654970 1.441565 17 O 2.889174 2.644183 3.884592 3.240623 2.308627 18 H 3.689941 3.462199 4.546578 4.228882 2.774540 19 O 4.360623 4.544329 4.958744 4.976158 2.949017 20 O 4.496806 4.351847 5.203465 5.152828 3.365540 6 7 8 9 10 6 H 0.000000 7 C 2.155213 0.000000 8 H 3.054924 1.090285 0.000000 9 H 2.482375 1.091159 1.751302 0.000000 10 C 2.788713 1.522348 2.150416 2.131153 0.000000 11 H 2.576564 2.155214 3.054924 2.482376 1.091942 12 C 4.205223 2.530176 2.742113 2.755149 1.516988 13 H 4.739578 2.781312 2.546210 3.121537 2.150991 14 H 4.872438 3.471673 3.745183 3.743578 2.154225 15 H 4.413387 2.777362 3.075750 2.554568 2.149711 16 O 1.971287 2.449748 2.778096 3.369594 2.949017 17 O 3.168743 2.811452 2.593949 3.822554 3.365540 18 H 3.568699 2.691251 2.401525 3.770120 2.774540 19 O 3.249452 2.449748 2.778096 3.369594 1.441565 20 O 4.010898 2.811452 2.593949 3.822554 2.308627 11 12 13 14 15 11 H 0.000000 12 C 2.155640 0.000000 13 H 3.057189 1.088819 0.000000 14 H 2.473536 1.088402 1.770235 0.000000 15 H 2.513530 1.089806 1.770333 1.769081 0.000000 16 O 3.249452 4.360623 4.544330 4.976158 4.958744 17 O 4.010898 4.496806 4.351847 5.152828 5.203465 18 H 3.568699 3.689941 3.462199 4.228882 4.546578 19 O 1.971287 2.431169 2.732397 2.654970 3.370612 20 O 3.168743 2.889174 2.644184 3.240623 3.884593 16 17 18 19 20 16 O 0.000000 17 O 1.354823 0.000000 18 H 1.982507 1.184389 0.000000 19 O 2.589870 2.813031 1.982507 0.000000 20 O 2.813031 2.346680 1.184389 1.354823 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529943 -1.053243 -0.314545 2 1 0 -2.545482 -0.616358 -1.311749 3 1 0 -2.553818 -2.138751 -0.408241 4 1 0 -3.419723 -0.731247 0.223254 5 6 0 -1.277784 -0.623135 0.425967 6 1 0 -1.288282 -1.009957 1.447042 7 6 0 0.000000 -1.054616 -0.280175 8 1 0 0.000000 -0.676567 -1.302819 9 1 0 0.000000 -2.143753 -0.346565 10 6 0 1.277784 -0.623135 0.425967 11 1 0 1.288282 -1.009957 1.447042 12 6 0 2.529943 -1.053243 -0.314545 13 1 0 2.545482 -0.616358 -1.311749 14 1 0 3.419723 -0.731247 0.223254 15 1 0 2.553818 -2.138751 -0.408241 16 8 0 -1.294935 0.798701 0.663025 17 8 0 -1.173340 1.491235 -0.495058 18 1 0 0.000000 1.618191 -0.594716 19 8 0 1.294935 0.798701 0.663025 20 8 0 1.173340 1.491236 -0.495058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5170754 1.3179859 1.0016481 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 525.9726737505 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 = 525.9602638429 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts22.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 = 0.7572 S= 0.5036 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) = -497.846585987 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7572 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7572, 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 0.93416841D+02 **** Warning!!: The largest beta MO coefficient is 0.95248072D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D+02 7.90D+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= 2.08D+01 8.04D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D+00 2.36D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-02 1.77D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.24D-04 2.43D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.68D-06 2.48D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.88D-08 2.10D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.06D-10 1.89D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.07D-12 2.62D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 9.00D-14 2.78D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-15 3.06D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.89D-15 8.58D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 7.07D-15 9.71D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 94.95 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 -- -19.35022 -19.35021 -19.31091 -19.31089 -10.36116 Alpha occ. eigenvalues -- -10.36116 -10.30573 -10.29003 -10.29003 -1.28624 Alpha occ. eigenvalues -- -1.26255 -1.02470 -0.98004 -0.90707 -0.85586 Alpha occ. eigenvalues -- -0.80904 -0.71504 -0.71121 -0.64401 -0.62763 Alpha occ. eigenvalues -- -0.60141 -0.58969 -0.57441 -0.54989 -0.53150 Alpha occ. eigenvalues -- -0.51636 -0.50136 -0.49294 -0.48541 -0.48214 Alpha occ. eigenvalues -- -0.45478 -0.44005 -0.43001 -0.40858 -0.38240 Alpha occ. eigenvalues -- -0.36675 -0.33431 Alpha virt. eigenvalues -- 0.02419 0.03318 0.03484 0.04360 0.05247 Alpha virt. eigenvalues -- 0.05357 0.05764 0.06811 0.07581 0.07691 Alpha virt. eigenvalues -- 0.08143 0.08666 0.10471 0.10722 0.11134 Alpha virt. eigenvalues -- 0.11439 0.12126 0.12551 0.12953 0.13647 Alpha virt. eigenvalues -- 0.13823 0.14300 0.14459 0.15168 0.15331 Alpha virt. eigenvalues -- 0.16140 0.16335 0.16538 0.17363 0.18092 Alpha virt. eigenvalues -- 0.18837 0.18942 0.19662 0.19877 0.20796 Alpha virt. eigenvalues -- 0.21090 0.21696 0.21975 0.22862 0.23137 Alpha virt. eigenvalues -- 0.23492 0.24098 0.24458 0.24737 0.25103 Alpha virt. eigenvalues -- 0.25868 0.26714 0.27717 0.28078 0.28455 Alpha virt. eigenvalues -- 0.28764 0.29446 0.29812 0.30437 0.30987 Alpha virt. eigenvalues -- 0.31626 0.31686 0.31829 0.32064 0.33678 Alpha virt. eigenvalues -- 0.33700 0.34277 0.34696 0.34894 0.36077 Alpha virt. eigenvalues -- 0.36391 0.36891 0.36939 0.37747 0.37756 Alpha virt. eigenvalues -- 0.38541 0.38896 0.39294 0.39484 0.40145 Alpha virt. eigenvalues -- 0.40712 0.41360 0.41880 0.42382 0.43325 Alpha virt. eigenvalues -- 0.43526 0.43751 0.44034 0.44599 0.45308 Alpha virt. eigenvalues -- 0.45615 0.45761 0.45978 0.46781 0.47173 Alpha virt. eigenvalues -- 0.48190 0.48599 0.49190 0.49203 0.50227 Alpha virt. eigenvalues -- 0.50770 0.51389 0.51529 0.52203 0.52580 Alpha virt. eigenvalues -- 0.53262 0.53365 0.53596 0.54795 0.55016 Alpha virt. eigenvalues -- 0.55519 0.55881 0.57591 0.58259 0.58311 Alpha virt. eigenvalues -- 0.58669 0.59180 0.59434 0.61049 0.61085 Alpha virt. eigenvalues -- 0.61844 0.63278 0.63890 0.64570 0.64738 Alpha virt. eigenvalues -- 0.66240 0.66549 0.66973 0.67387 0.68426 Alpha virt. eigenvalues -- 0.69637 0.70296 0.71870 0.72530 0.72921 Alpha virt. eigenvalues -- 0.73592 0.74411 0.75677 0.76844 0.76931 Alpha virt. eigenvalues -- 0.77833 0.78677 0.79163 0.79456 0.79962 Alpha virt. eigenvalues -- 0.80869 0.80887 0.81376 0.81939 0.82104 Alpha virt. eigenvalues -- 0.84091 0.85143 0.86205 0.86348 0.86714 Alpha virt. eigenvalues -- 0.87146 0.88225 0.88825 0.89155 0.90609 Alpha virt. eigenvalues -- 0.90960 0.91501 0.91867 0.92671 0.93221 Alpha virt. eigenvalues -- 0.93254 0.94336 0.94812 0.95613 0.95958 Alpha virt. eigenvalues -- 0.96843 0.97086 0.97583 0.98006 0.98459 Alpha virt. eigenvalues -- 0.99507 0.99772 1.00871 1.02520 1.02859 Alpha virt. eigenvalues -- 1.03663 1.04440 1.04975 1.06202 1.07083 Alpha virt. eigenvalues -- 1.07279 1.07468 1.07638 1.08326 1.08664 Alpha virt. eigenvalues -- 1.09152 1.10266 1.10964 1.11094 1.12527 Alpha virt. eigenvalues -- 1.12658 1.13970 1.14700 1.14904 1.15784 Alpha virt. eigenvalues -- 1.15802 1.16993 1.17856 1.19219 1.19617 Alpha virt. eigenvalues -- 1.20004 1.21252 1.21508 1.22244 1.22258 Alpha virt. eigenvalues -- 1.24357 1.24660 1.26272 1.27123 1.27673 Alpha virt. eigenvalues -- 1.28091 1.28950 1.29995 1.30661 1.31345 Alpha virt. eigenvalues -- 1.31378 1.32686 1.32734 1.32888 1.34169 Alpha virt. eigenvalues -- 1.36386 1.36623 1.38161 1.38967 1.39044 Alpha virt. eigenvalues -- 1.40006 1.40783 1.41182 1.42069 1.42778 Alpha virt. eigenvalues -- 1.44649 1.45089 1.46184 1.47325 1.47800 Alpha virt. eigenvalues -- 1.48931 1.50210 1.50269 1.51189 1.51522 Alpha virt. eigenvalues -- 1.52440 1.52940 1.53617 1.54876 1.55499 Alpha virt. eigenvalues -- 1.56046 1.57081 1.57284 1.58554 1.59193 Alpha virt. eigenvalues -- 1.59235 1.60299 1.61190 1.62094 1.62119 Alpha virt. eigenvalues -- 1.62890 1.64486 1.64712 1.65375 1.65941 Alpha virt. eigenvalues -- 1.66170 1.67164 1.67660 1.69200 1.69521 Alpha virt. eigenvalues -- 1.71174 1.72202 1.72253 1.73182 1.73795 Alpha virt. eigenvalues -- 1.75558 1.75606 1.76397 1.77373 1.77903 Alpha virt. eigenvalues -- 1.77926 1.79522 1.79636 1.81039 1.81065 Alpha virt. eigenvalues -- 1.83184 1.84037 1.84933 1.85235 1.86109 Alpha virt. eigenvalues -- 1.87311 1.88217 1.88674 1.89398 1.90305 Alpha virt. eigenvalues -- 1.91037 1.92462 1.94450 1.95063 1.95941 Alpha virt. eigenvalues -- 1.96839 1.96873 2.00709 2.00758 2.01220 Alpha virt. eigenvalues -- 2.01808 2.03006 2.03156 2.05686 2.07247 Alpha virt. eigenvalues -- 2.07882 2.08753 2.09263 2.09360 2.10812 Alpha virt. eigenvalues -- 2.13087 2.14032 2.14659 2.14746 2.16018 Alpha virt. eigenvalues -- 2.17815 2.19805 2.20162 2.20860 2.21718 Alpha virt. eigenvalues -- 2.21770 2.23105 2.23673 2.25191 2.28882 Alpha virt. eigenvalues -- 2.29552 2.31562 2.32161 2.32848 2.33154 Alpha virt. eigenvalues -- 2.34407 2.34639 2.36932 2.37191 2.41260 Alpha virt. eigenvalues -- 2.42449 2.43404 2.45415 2.46775 2.49243 Alpha virt. eigenvalues -- 2.49476 2.50399 2.51632 2.52431 2.54120 Alpha virt. eigenvalues -- 2.54662 2.56055 2.58519 2.59382 2.63034 Alpha virt. eigenvalues -- 2.63887 2.66077 2.66406 2.68287 2.71895 Alpha virt. eigenvalues -- 2.73035 2.74073 2.76810 2.77372 2.78843 Alpha virt. eigenvalues -- 2.81913 2.82514 2.84657 2.87193 2.87315 Alpha virt. eigenvalues -- 2.92355 2.94267 2.96577 2.96683 2.98026 Alpha virt. eigenvalues -- 3.00496 3.01045 3.03298 3.05112 3.07387 Alpha virt. eigenvalues -- 3.07563 3.09133 3.09892 3.12982 3.13788 Alpha virt. eigenvalues -- 3.15162 3.17002 3.18872 3.20254 3.24368 Alpha virt. eigenvalues -- 3.25096 3.25647 3.29171 3.30968 3.31031 Alpha virt. eigenvalues -- 3.33524 3.34393 3.35204 3.35286 3.38215 Alpha virt. eigenvalues -- 3.39029 3.40962 3.41730 3.42958 3.43626 Alpha virt. eigenvalues -- 3.44031 3.44959 3.45603 3.48190 3.48874 Alpha virt. eigenvalues -- 3.51571 3.52049 3.52312 3.55972 3.56307 Alpha virt. eigenvalues -- 3.56806 3.57898 3.58342 3.60290 3.62293 Alpha virt. eigenvalues -- 3.63294 3.65689 3.66967 3.67126 3.68603 Alpha virt. eigenvalues -- 3.69854 3.70025 3.70785 3.71723 3.73063 Alpha virt. eigenvalues -- 3.74376 3.75082 3.77685 3.79722 3.80797 Alpha virt. eigenvalues -- 3.81668 3.82648 3.84800 3.87214 3.87556 Alpha virt. eigenvalues -- 3.89073 3.90938 3.92371 3.94247 3.94304 Alpha virt. eigenvalues -- 3.96688 3.97281 3.98684 3.99548 4.00320 Alpha virt. eigenvalues -- 4.03259 4.03266 4.03730 4.04728 4.07053 Alpha virt. eigenvalues -- 4.07655 4.08659 4.08814 4.11397 4.11949 Alpha virt. eigenvalues -- 4.12246 4.13363 4.17002 4.17369 4.19903 Alpha virt. eigenvalues -- 4.20050 4.20540 4.22226 4.24273 4.25251 Alpha virt. eigenvalues -- 4.28384 4.29034 4.34304 4.36204 4.39100 Alpha virt. eigenvalues -- 4.41227 4.41348 4.43026 4.43144 4.44212 Alpha virt. eigenvalues -- 4.46097 4.46713 4.47691 4.48354 4.51013 Alpha virt. eigenvalues -- 4.51707 4.54738 4.55258 4.56938 4.56977 Alpha virt. eigenvalues -- 4.57792 4.58598 4.61581 4.61764 4.63103 Alpha virt. eigenvalues -- 4.64116 4.65233 4.68328 4.69660 4.74728 Alpha virt. eigenvalues -- 4.76394 4.76926 4.77776 4.81350 4.83604 Alpha virt. eigenvalues -- 4.85247 4.86670 4.88405 4.89061 4.91917 Alpha virt. eigenvalues -- 4.91956 4.93174 4.95504 4.96871 4.97353 Alpha virt. eigenvalues -- 4.99530 5.03100 5.03279 5.03672 5.05471 Alpha virt. eigenvalues -- 5.09375 5.10169 5.10787 5.11743 5.12893 Alpha virt. eigenvalues -- 5.14483 5.15418 5.17615 5.19156 5.20041 Alpha virt. eigenvalues -- 5.21735 5.22819 5.25411 5.27393 5.28109 Alpha virt. eigenvalues -- 5.30927 5.31649 5.32148 5.36187 5.36668 Alpha virt. eigenvalues -- 5.39655 5.40280 5.44287 5.47706 5.49932 Alpha virt. eigenvalues -- 5.53296 5.55564 5.59145 5.59443 5.61092 Alpha virt. eigenvalues -- 5.62877 5.65286 5.67108 5.70600 5.72113 Alpha virt. eigenvalues -- 5.75795 5.83915 5.84850 5.85442 5.89009 Alpha virt. eigenvalues -- 5.91964 5.92541 5.93907 5.94976 6.00693 Alpha virt. eigenvalues -- 6.01718 6.04308 6.04589 6.13481 6.14337 Alpha virt. eigenvalues -- 6.18900 6.25989 6.30799 6.32490 6.35587 Alpha virt. eigenvalues -- 6.37167 6.41411 6.42231 6.46331 6.46365 Alpha virt. eigenvalues -- 6.50856 6.52066 6.54293 6.54717 6.58330 Alpha virt. eigenvalues -- 6.60426 6.64986 6.65112 6.65640 6.68180 Alpha virt. eigenvalues -- 6.74573 6.75415 6.77288 6.81913 6.88289 Alpha virt. eigenvalues -- 6.94439 6.95761 6.98483 7.02981 7.03212 Alpha virt. eigenvalues -- 7.05913 7.06241 7.09828 7.11366 7.11930 Alpha virt. eigenvalues -- 7.12730 7.15052 7.18031 7.18451 7.25590 Alpha virt. eigenvalues -- 7.27159 7.37337 7.41604 7.42224 7.46413 Alpha virt. eigenvalues -- 7.49312 7.55088 7.68683 7.77171 7.80848 Alpha virt. eigenvalues -- 7.95733 7.99269 8.15452 8.35847 8.51452 Alpha virt. eigenvalues -- 8.71601 14.29257 14.73815 15.33444 15.58163 Alpha virt. eigenvalues -- 17.30322 17.48754 17.70315 18.33318 19.33623 Beta occ. eigenvalues -- -19.34428 -19.34428 -19.30259 -19.30259 -10.36136 Beta occ. eigenvalues -- -10.36136 -10.30551 -10.28979 -10.28979 -1.27049 Beta occ. eigenvalues -- -1.24646 -1.00978 -0.96266 -0.90105 -0.85020 Beta occ. eigenvalues -- -0.80772 -0.70850 -0.70682 -0.62957 -0.61361 Beta occ. eigenvalues -- -0.59544 -0.58614 -0.56520 -0.52936 -0.51782 Beta occ. eigenvalues -- -0.50431 -0.50013 -0.49037 -0.48206 -0.47217 Beta occ. eigenvalues -- -0.44680 -0.43833 -0.41086 -0.37356 -0.35645 Beta occ. eigenvalues -- -0.35045 Beta virt. eigenvalues -- -0.07938 0.02421 0.03342 0.03490 0.04389 Beta virt. eigenvalues -- 0.05276 0.05372 0.05793 0.06813 0.07602 Beta virt. eigenvalues -- 0.07723 0.08158 0.08738 0.10474 0.10771 Beta virt. eigenvalues -- 0.11160 0.11466 0.12206 0.12729 0.12987 Beta virt. eigenvalues -- 0.13773 0.13915 0.14364 0.14465 0.15361 Beta virt. eigenvalues -- 0.15416 0.16186 0.16550 0.16815 0.17492 Beta virt. eigenvalues -- 0.18176 0.18974 0.19021 0.19690 0.19911 Beta virt. eigenvalues -- 0.20817 0.21156 0.21874 0.22104 0.22932 Beta virt. eigenvalues -- 0.23344 0.23718 0.24140 0.24517 0.24784 Beta virt. eigenvalues -- 0.25138 0.25939 0.26853 0.27750 0.28143 Beta virt. eigenvalues -- 0.28507 0.28857 0.29530 0.29853 0.30470 Beta virt. eigenvalues -- 0.31036 0.31652 0.31725 0.31903 0.32130 Beta virt. eigenvalues -- 0.33705 0.33719 0.34415 0.34741 0.34928 Beta virt. eigenvalues -- 0.36116 0.36447 0.37005 0.37021 0.37785 Beta virt. eigenvalues -- 0.37834 0.38703 0.38978 0.39391 0.39728 Beta virt. eigenvalues -- 0.40150 0.40754 0.41526 0.41911 0.42472 Beta virt. eigenvalues -- 0.43460 0.43636 0.43854 0.44076 0.44617 Beta virt. eigenvalues -- 0.45485 0.45668 0.45813 0.45992 0.46888 Beta virt. eigenvalues -- 0.47242 0.48241 0.48638 0.49212 0.49372 Beta virt. eigenvalues -- 0.50346 0.50833 0.51538 0.51705 0.52235 Beta virt. eigenvalues -- 0.52733 0.53316 0.53403 0.53643 0.54836 Beta virt. eigenvalues -- 0.55250 0.55554 0.55941 0.57633 0.58355 Beta virt. eigenvalues -- 0.58362 0.58699 0.59231 0.59451 0.61102 Beta virt. eigenvalues -- 0.61116 0.61882 0.63513 0.63930 0.64612 Beta virt. eigenvalues -- 0.64821 0.66291 0.66596 0.67285 0.67469 Beta virt. eigenvalues -- 0.68491 0.69665 0.70373 0.71949 0.72568 Beta virt. eigenvalues -- 0.72961 0.73641 0.74469 0.75709 0.76881 Beta virt. eigenvalues -- 0.76956 0.77883 0.78713 0.79236 0.79544 Beta virt. eigenvalues -- 0.80030 0.80888 0.80915 0.81412 0.81989 Beta virt. eigenvalues -- 0.82253 0.84132 0.85182 0.86264 0.86384 Beta virt. eigenvalues -- 0.86769 0.87213 0.88343 0.88956 0.89171 Beta virt. eigenvalues -- 0.90656 0.91030 0.91662 0.92028 0.92739 Beta virt. eigenvalues -- 0.93255 0.93313 0.94405 0.94923 0.95685 Beta virt. eigenvalues -- 0.95998 0.96906 0.97223 0.97826 0.98044 Beta virt. eigenvalues -- 0.98553 0.99605 0.99884 1.00915 1.02546 Beta virt. eigenvalues -- 1.02954 1.03696 1.04500 1.05034 1.06496 Beta virt. eigenvalues -- 1.07181 1.07355 1.07542 1.07690 1.08375 Beta virt. eigenvalues -- 1.08705 1.09245 1.10302 1.11032 1.11136 Beta virt. eigenvalues -- 1.12577 1.12710 1.14030 1.14734 1.14984 Beta virt. eigenvalues -- 1.15834 1.15860 1.17016 1.17893 1.19271 Beta virt. eigenvalues -- 1.19621 1.20100 1.21281 1.21519 1.22287 Beta virt. eigenvalues -- 1.22357 1.24435 1.24684 1.26319 1.27178 Beta virt. eigenvalues -- 1.27714 1.28135 1.29154 1.30082 1.30861 Beta virt. eigenvalues -- 1.31386 1.31481 1.32749 1.32867 1.32919 Beta virt. eigenvalues -- 1.34297 1.36429 1.36693 1.38252 1.39066 Beta virt. eigenvalues -- 1.39127 1.40066 1.40876 1.41211 1.42175 Beta virt. eigenvalues -- 1.42864 1.44669 1.45151 1.46275 1.47375 Beta virt. eigenvalues -- 1.48138 1.49062 1.50237 1.50306 1.51309 Beta virt. eigenvalues -- 1.51619 1.52484 1.52993 1.53852 1.54957 Beta virt. eigenvalues -- 1.55521 1.56047 1.57106 1.57362 1.58617 Beta virt. eigenvalues -- 1.59246 1.59303 1.60354 1.61297 1.62153 Beta virt. eigenvalues -- 1.62173 1.63024 1.64535 1.64754 1.65419 Beta virt. eigenvalues -- 1.65984 1.66197 1.67229 1.67732 1.69353 Beta virt. eigenvalues -- 1.69570 1.71271 1.72312 1.72386 1.73252 Beta virt. eigenvalues -- 1.73947 1.75693 1.75721 1.76534 1.77459 Beta virt. eigenvalues -- 1.78062 1.78097 1.79588 1.79750 1.81164 Beta virt. eigenvalues -- 1.81173 1.83409 1.84155 1.84985 1.85293 Beta virt. eigenvalues -- 1.86441 1.87555 1.88468 1.88888 1.89529 Beta virt. eigenvalues -- 1.90368 1.91179 1.92607 1.94508 1.95139 Beta virt. eigenvalues -- 1.95987 1.97000 1.97036 2.00778 2.00849 Beta virt. eigenvalues -- 2.01324 2.01948 2.03057 2.03357 2.05794 Beta virt. eigenvalues -- 2.07337 2.08048 2.08835 2.09431 2.09562 Beta virt. eigenvalues -- 2.10924 2.13179 2.14153 2.14852 2.14903 Beta virt. eigenvalues -- 2.16104 2.18052 2.19937 2.20381 2.21012 Beta virt. eigenvalues -- 2.21859 2.21972 2.23260 2.23906 2.25335 Beta virt. eigenvalues -- 2.29065 2.29750 2.31715 2.32488 2.33204 Beta virt. eigenvalues -- 2.33544 2.34667 2.34906 2.37202 2.37456 Beta virt. eigenvalues -- 2.41845 2.42786 2.43569 2.45763 2.47070 Beta virt. eigenvalues -- 2.49463 2.49903 2.50732 2.52062 2.52587 Beta virt. eigenvalues -- 2.54392 2.55048 2.56277 2.58856 2.59663 Beta virt. eigenvalues -- 2.63308 2.64231 2.66263 2.66621 2.68657 Beta virt. eigenvalues -- 2.72211 2.73462 2.74578 2.77080 2.77889 Beta virt. eigenvalues -- 2.79040 2.82208 2.82866 2.85136 2.87483 Beta virt. eigenvalues -- 2.87685 2.92734 2.94588 2.96910 2.97359 Beta virt. eigenvalues -- 2.98282 3.00828 3.01402 3.03576 3.05446 Beta virt. eigenvalues -- 3.07678 3.07713 3.09460 3.10227 3.13323 Beta virt. eigenvalues -- 3.13977 3.15371 3.17368 3.19508 3.20431 Beta virt. eigenvalues -- 3.24617 3.25254 3.25935 3.29433 3.31148 Beta virt. eigenvalues -- 3.31237 3.33788 3.34455 3.35505 3.35517 Beta virt. eigenvalues -- 3.38544 3.39224 3.41115 3.41989 3.43064 Beta virt. eigenvalues -- 3.43715 3.44200 3.45023 3.45683 3.48270 Beta virt. eigenvalues -- 3.49006 3.51698 3.52129 3.52391 3.56042 Beta virt. eigenvalues -- 3.56534 3.56997 3.58117 3.58613 3.60346 Beta virt. eigenvalues -- 3.62420 3.63515 3.65809 3.67038 3.67242 Beta virt. eigenvalues -- 3.68774 3.69942 3.70129 3.70837 3.71885 Beta virt. eigenvalues -- 3.73123 3.74440 3.75137 3.77747 3.79747 Beta virt. eigenvalues -- 3.80869 3.81732 3.82725 3.84861 3.87243 Beta virt. eigenvalues -- 3.87607 3.89175 3.91014 3.92468 3.94331 Beta virt. eigenvalues -- 3.94416 3.96839 3.97296 3.98715 3.99661 Beta virt. eigenvalues -- 4.00350 4.03230 4.03296 4.03778 4.04826 Beta virt. eigenvalues -- 4.06938 4.07723 4.08747 4.08857 4.11466 Beta virt. eigenvalues -- 4.11988 4.12306 4.13341 4.17060 4.17475 Beta virt. eigenvalues -- 4.19936 4.20062 4.20660 4.22310 4.24290 Beta virt. eigenvalues -- 4.25318 4.28404 4.29379 4.34278 4.36254 Beta virt. eigenvalues -- 4.39192 4.41294 4.41874 4.43126 4.43209 Beta virt. eigenvalues -- 4.44195 4.46049 4.47018 4.47779 4.48451 Beta virt. eigenvalues -- 4.50900 4.51712 4.54862 4.55714 4.57004 Beta virt. eigenvalues -- 4.57094 4.57866 4.58880 4.61859 4.61986 Beta virt. eigenvalues -- 4.63322 4.64206 4.65279 4.68644 4.69727 Beta virt. eigenvalues -- 4.74786 4.77017 4.77064 4.77969 4.81510 Beta virt. eigenvalues -- 4.83784 4.85292 4.87052 4.88465 4.89281 Beta virt. eigenvalues -- 4.92054 4.92055 4.93394 4.95751 4.97044 Beta virt. eigenvalues -- 4.97388 4.99795 5.03231 5.03356 5.03748 Beta virt. eigenvalues -- 5.05540 5.09514 5.10236 5.10932 5.11766 Beta virt. eigenvalues -- 5.12991 5.14493 5.15603 5.17686 5.19229 Beta virt. eigenvalues -- 5.20247 5.21790 5.22957 5.25506 5.27430 Beta virt. eigenvalues -- 5.28196 5.31027 5.31877 5.32243 5.36408 Beta virt. eigenvalues -- 5.36739 5.39713 5.40452 5.44437 5.47777 Beta virt. eigenvalues -- 5.50000 5.53339 5.55607 5.59217 5.59539 Beta virt. eigenvalues -- 5.61196 5.62913 5.65359 5.67278 5.71341 Beta virt. eigenvalues -- 5.72567 5.77333 5.83954 5.84906 5.85618 Beta virt. eigenvalues -- 5.89047 5.92047 5.92628 5.94245 5.95067 Beta virt. eigenvalues -- 6.01164 6.02084 6.04543 6.04755 6.13933 Beta virt. eigenvalues -- 6.15345 6.19614 6.26724 6.31357 6.33128 Beta virt. eigenvalues -- 6.35862 6.37911 6.42283 6.42823 6.46747 Beta virt. eigenvalues -- 6.47675 6.51445 6.52649 6.55030 6.55380 Beta virt. eigenvalues -- 6.58973 6.61134 6.66131 6.66169 6.66783 Beta virt. eigenvalues -- 6.69020 6.74980 6.76446 6.78424 6.83491 Beta virt. eigenvalues -- 6.89805 6.95409 6.97585 7.00415 7.04061 Beta virt. eigenvalues -- 7.04879 7.07275 7.07903 7.11293 7.13369 Beta virt. eigenvalues -- 7.13637 7.13939 7.16471 7.18742 7.19837 Beta virt. eigenvalues -- 7.27570 7.29066 7.38996 7.43548 7.43710 Beta virt. eigenvalues -- 7.48337 7.51085 7.57004 7.70656 7.78075 Beta virt. eigenvalues -- 7.81550 7.97588 8.00494 8.17195 8.36430 Beta virt. eigenvalues -- 8.52104 8.73504 14.30369 14.74799 15.34291 Beta virt. eigenvalues -- 15.58998 17.30329 17.48793 17.70309 18.33371 Beta virt. eigenvalues -- 19.33662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.362482 0.410833 0.390124 0.429600 -0.347945 -0.148230 2 H 0.410833 0.403700 -0.008748 -0.006359 -0.038170 -0.011848 3 H 0.390124 -0.008748 0.357677 -0.005768 0.009156 0.001098 4 H 0.429600 -0.006359 -0.005768 0.383464 -0.020637 -0.011209 5 C -0.347945 -0.038170 0.009156 -0.020637 6.040668 0.269097 6 H -0.148230 -0.011848 0.001098 -0.011209 0.269097 0.501477 7 C 0.123499 -0.024343 0.004819 0.002662 -0.126496 -0.036316 8 H -0.072547 -0.041754 0.004091 -0.002194 0.031067 0.010029 9 H 0.004340 0.010658 -0.008721 -0.000042 -0.128441 0.014047 10 C -0.039465 0.007546 0.000037 -0.004315 0.149302 0.026964 11 H 0.004572 0.000435 0.000121 -0.000499 0.026964 -0.016246 12 C -0.010828 0.000436 -0.000322 0.000458 -0.039465 0.004572 13 H 0.000436 0.000866 -0.000265 0.000029 0.007546 0.000435 14 H 0.000458 0.000029 0.000077 -0.000029 -0.004315 -0.000499 15 H -0.000322 -0.000265 0.000243 0.000077 0.000037 0.000121 16 O 0.066089 0.016916 -0.005716 -0.007141 -0.273647 0.031886 17 O 0.012244 0.010627 -0.001430 0.008541 -0.056282 -0.008704 18 H 0.007847 0.002459 -0.000911 0.000708 -0.008026 0.005637 19 O 0.005288 -0.000411 0.000600 0.001104 0.047142 -0.011234 20 O 0.007952 0.000452 0.000084 0.000041 -0.004077 0.004021 7 8 9 10 11 12 1 C 0.123499 -0.072547 0.004340 -0.039465 0.004572 -0.010828 2 H -0.024343 -0.041754 0.010658 0.007546 0.000435 0.000436 3 H 0.004819 0.004091 -0.008721 0.000037 0.000121 -0.000322 4 H 0.002662 -0.002194 -0.000042 -0.004315 -0.000499 0.000458 5 C -0.126496 0.031067 -0.128441 0.149302 0.026964 -0.039465 6 H -0.036316 0.010029 0.014047 0.026964 -0.016246 0.004572 7 C 5.957850 0.330171 0.185082 -0.126496 -0.036316 0.123499 8 H 0.330171 0.796168 -0.167444 0.031067 0.010028 -0.072547 9 H 0.185082 -0.167444 0.657354 -0.128441 0.014047 0.004340 10 C -0.126496 0.031067 -0.128441 6.040668 0.269096 -0.347945 11 H -0.036316 0.010028 0.014047 0.269096 0.501477 -0.148230 12 C 0.123499 -0.072547 0.004340 -0.347945 -0.148230 6.362482 13 H -0.024343 -0.041754 0.010658 -0.038170 -0.011848 0.410833 14 H 0.002662 -0.002194 -0.000042 -0.020637 -0.011209 0.429600 15 H 0.004819 0.004091 -0.008721 0.009156 0.001098 0.390124 16 O -0.004088 0.002285 -0.009194 0.047142 -0.011234 0.005288 17 O -0.036524 -0.020282 0.020621 -0.004078 0.004021 0.007952 18 H 0.001174 -0.021722 0.011653 -0.008026 0.005637 0.007847 19 O -0.004088 0.002285 -0.009194 -0.273647 0.031886 0.066089 20 O -0.036524 -0.020282 0.020621 -0.056283 -0.008704 0.012244 13 14 15 16 17 18 1 C 0.000436 0.000458 -0.000322 0.066089 0.012244 0.007847 2 H 0.000866 0.000029 -0.000265 0.016916 0.010627 0.002459 3 H -0.000265 0.000077 0.000243 -0.005716 -0.001430 -0.000911 4 H 0.000029 -0.000029 0.000077 -0.007141 0.008541 0.000708 5 C 0.007546 -0.004315 0.000037 -0.273647 -0.056282 -0.008026 6 H 0.000435 -0.000499 0.000121 0.031886 -0.008704 0.005637 7 C -0.024343 0.002662 0.004819 -0.004088 -0.036524 0.001174 8 H -0.041754 -0.002194 0.004091 0.002285 -0.020282 -0.021722 9 H 0.010658 -0.000042 -0.008721 -0.009194 0.020621 0.011653 10 C -0.038170 -0.020637 0.009156 0.047142 -0.004078 -0.008026 11 H -0.011848 -0.011209 0.001098 -0.011234 0.004021 0.005637 12 C 0.410833 0.429600 0.390124 0.005288 0.007952 0.007847 13 H 0.403700 -0.006359 -0.008748 -0.000411 0.000452 0.002459 14 H -0.006359 0.383464 -0.005768 0.001104 0.000041 0.000708 15 H -0.008748 -0.005768 0.357677 0.000600 0.000084 -0.000911 16 O -0.000411 0.001104 0.000600 8.776014 -0.317618 0.026665 17 O 0.000452 0.000041 0.000084 -0.317618 8.961327 0.052699 18 H 0.002459 0.000708 -0.000911 0.026665 0.052699 0.506912 19 O 0.016916 -0.007141 -0.005716 -0.036547 0.042561 0.026665 20 O 0.010628 0.008541 -0.001430 0.042561 -0.232316 0.052699 19 20 1 C 0.005288 0.007952 2 H -0.000411 0.000452 3 H 0.000600 0.000084 4 H 0.001104 0.000041 5 C 0.047142 -0.004077 6 H -0.011234 0.004021 7 C -0.004088 -0.036524 8 H 0.002285 -0.020282 9 H -0.009194 0.020621 10 C -0.273647 -0.056283 11 H 0.031886 -0.008704 12 C 0.066089 0.012244 13 H 0.016916 0.010628 14 H -0.007141 0.008541 15 H -0.005716 -0.001430 16 O -0.036547 0.042561 17 O 0.042561 -0.232316 18 H 0.026665 0.052699 19 O 8.776014 -0.317617 20 O -0.317617 8.961326 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001146 -0.003244 0.002532 0.002118 0.014243 -0.001778 2 H -0.003244 0.000142 0.000291 0.001083 0.003743 -0.001466 3 H 0.002532 0.000291 -0.000388 -0.002104 -0.002464 0.002513 4 H 0.002118 0.001083 -0.002104 0.006902 -0.002467 -0.005605 5 C 0.014243 0.003743 -0.002464 -0.002467 -0.016078 -0.013448 6 H -0.001778 -0.001466 0.002513 -0.005605 -0.013448 0.020399 7 C 0.003419 0.001130 -0.001433 0.000761 0.002241 -0.001568 8 H 0.000933 -0.000538 -0.000555 0.000110 -0.003096 0.000882 9 H -0.001712 -0.000365 0.000861 -0.000668 0.003799 0.000794 10 C 0.001678 -0.000404 0.000428 -0.000459 -0.008995 0.003714 11 H -0.000270 0.000067 -0.000029 -0.000044 0.003714 -0.002891 12 C 0.000733 0.000111 -0.000010 0.000108 0.001678 -0.000270 13 H 0.000111 -0.000032 0.000037 -0.000023 -0.000404 0.000067 14 H 0.000108 -0.000023 0.000003 0.000018 -0.000459 -0.000044 15 H -0.000010 0.000037 -0.000033 0.000003 0.000428 -0.000029 16 O -0.005056 0.000187 -0.000796 0.006083 -0.009514 0.001947 17 O -0.004435 -0.001397 0.000989 -0.004678 0.018290 0.001776 18 H 0.000153 -0.000222 0.000153 -0.000035 0.000316 -0.000511 19 O -0.000152 0.000240 -0.000288 0.000497 0.001860 -0.005919 20 O -0.000555 -0.000278 0.000131 -0.000512 -0.005505 0.003150 7 8 9 10 11 12 1 C 0.003419 0.000933 -0.001712 0.001678 -0.000270 0.000733 2 H 0.001130 -0.000538 -0.000365 -0.000404 0.000067 0.000111 3 H -0.001433 -0.000555 0.000861 0.000428 -0.000029 -0.000010 4 H 0.000761 0.000110 -0.000668 -0.000459 -0.000044 0.000108 5 C 0.002241 -0.003096 0.003799 -0.008995 0.003714 0.001678 6 H -0.001568 0.000882 0.000794 0.003714 -0.002891 -0.000270 7 C 0.012821 -0.000911 -0.004464 0.002241 -0.001568 0.003419 8 H -0.000911 0.009138 -0.001573 -0.003096 0.000882 0.000933 9 H -0.004464 -0.001573 -0.001670 0.003799 0.000794 -0.001712 10 C 0.002241 -0.003096 0.003799 -0.016078 -0.013448 0.014243 11 H -0.001568 0.000882 0.000794 -0.013448 0.020399 -0.001778 12 C 0.003419 0.000933 -0.001712 0.014243 -0.001778 -0.001146 13 H 0.001130 -0.000538 -0.000365 0.003743 -0.001466 -0.003244 14 H 0.000761 0.000110 -0.000668 -0.002467 -0.005605 0.002118 15 H -0.001433 -0.000555 0.000861 -0.002464 0.002513 0.002532 16 O 0.000963 0.000585 -0.000340 0.001860 -0.005919 -0.000152 17 O 0.001902 -0.001122 0.000540 -0.005505 0.003150 -0.000555 18 H -0.001554 0.001400 -0.001233 0.000316 -0.000511 0.000153 19 O 0.000963 0.000585 -0.000340 -0.009514 0.001947 -0.005056 20 O 0.001902 -0.001122 0.000540 0.018290 0.001776 -0.004435 13 14 15 16 17 18 1 C 0.000111 0.000108 -0.000010 -0.005056 -0.004435 0.000153 2 H -0.000032 -0.000023 0.000037 0.000187 -0.001397 -0.000222 3 H 0.000037 0.000003 -0.000033 -0.000796 0.000989 0.000153 4 H -0.000023 0.000018 0.000003 0.006083 -0.004678 -0.000035 5 C -0.000404 -0.000459 0.000428 -0.009514 0.018290 0.000316 6 H 0.000067 -0.000044 -0.000029 0.001947 0.001776 -0.000511 7 C 0.001130 0.000761 -0.001433 0.000963 0.001902 -0.001554 8 H -0.000538 0.000110 -0.000555 0.000585 -0.001122 0.001400 9 H -0.000365 -0.000668 0.000861 -0.000340 0.000540 -0.001233 10 C 0.003743 -0.002467 -0.002464 0.001860 -0.005505 0.000316 11 H -0.001466 -0.005605 0.002513 -0.005919 0.003150 -0.000511 12 C -0.003244 0.002118 0.002532 -0.000152 -0.000555 0.000153 13 H 0.000142 0.001083 0.000291 0.000240 -0.000278 -0.000222 14 H 0.001083 0.006902 -0.002104 0.000497 -0.000512 -0.000035 15 H 0.000291 -0.002104 -0.000388 -0.000288 0.000131 0.000153 16 O 0.000240 0.000497 -0.000288 0.306540 -0.084349 -0.003551 17 O -0.000278 -0.000512 0.000131 -0.084349 0.426541 0.029781 18 H -0.000222 -0.000035 0.000153 -0.003551 0.029781 -0.126511 19 O 0.000187 0.006083 -0.000796 -0.031361 0.022256 -0.003551 20 O -0.001397 -0.004678 0.000989 0.022256 -0.071772 0.029781 19 20 1 C -0.000152 -0.000555 2 H 0.000240 -0.000278 3 H -0.000288 0.000131 4 H 0.000497 -0.000512 5 C 0.001860 -0.005505 6 H -0.005919 0.003150 7 C 0.000963 0.001902 8 H 0.000585 -0.001122 9 H -0.000340 0.000540 10 C -0.009514 0.018290 11 H 0.001947 0.001776 12 C -0.005056 -0.004435 13 H 0.000187 -0.001397 14 H 0.006083 -0.004678 15 H -0.000796 0.000989 16 O -0.031361 0.022256 17 O 0.022256 -0.071772 18 H -0.003551 0.029781 19 O 0.306540 -0.084349 20 O -0.084349 0.426541 Mulliken charges and spin densities: 1 2 1 C -1.206426 0.007670 2 H 0.266940 -0.000938 3 H 0.263754 -0.000163 4 H 0.231509 0.001089 5 C 0.466523 -0.012118 6 H 0.374903 0.001714 7 C -0.280704 0.020723 8 H 0.241438 0.002453 9 H 0.506820 -0.003125 10 C 0.466523 -0.012118 11 H 0.374903 0.001714 12 C -1.206426 0.007670 13 H 0.266940 -0.000938 14 H 0.231509 0.001089 15 H 0.263754 -0.000163 16 O -0.350955 0.199832 17 O -0.443938 0.330754 18 H 0.327826 -0.075729 19 O -0.350956 0.199832 20 O -0.443937 0.330754 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.444223 0.007659 5 C 0.841426 -0.010405 7 C 0.467554 0.020051 10 C 0.841426 -0.010405 12 C -0.444224 0.007658 16 O -0.350955 0.199832 17 O -0.116111 0.255024 19 O -0.350956 0.199832 20 O -0.443937 0.330754 APT charges: 1 1 C 0.018963 2 H 0.015288 3 H -0.007484 4 H 0.005862 5 C 0.363688 6 H -0.030000 7 C -0.073191 8 H 0.017573 9 H 0.037771 10 C 0.363688 11 H -0.030000 12 C 0.018963 13 H 0.015288 14 H 0.005861 15 H -0.007484 16 O -0.249001 17 O 0.082843 18 H -0.382470 19 O -0.249002 20 O 0.082844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032628 5 C 0.333688 7 C -0.017848 10 C 0.333688 12 C 0.032629 16 O -0.249001 17 O -0.299627 19 O -0.249002 20 O 0.082844 Electronic spatial extent (au): = 1243.9571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5810 Z= 0.1214 Tot= 4.5826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5216 YY= -56.6221 ZZ= -54.2652 XY= 0.0000 XZ= 0.0000 YZ= -1.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2814 YY= -1.8192 ZZ= 0.5378 XY= 0.0000 XZ= 0.0000 YZ= -1.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.1999 ZZZ= 1.9031 XYY= 0.0000 XXY= -6.2060 XXZ= 2.8806 XZZ= 0.0000 YZZ= 3.0345 YYZ= 0.4572 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.4350 YYYY= -450.7621 ZZZZ= -154.4248 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.7899 ZZZX= 0.0000 ZZZY= -8.7964 XXYY= -249.6781 XXZZ= -189.1485 YYZZ= -103.5954 XXYZ= -1.3181 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.259602638429D+02 E-N=-2.218744984498D+03 KE= 4.949975308709D+02 Exact polarizability: 129.211 0.000 83.953 0.000 -4.287 71.694 Approx polarizability: 114.292 0.000 92.395 0.000 -9.208 90.783 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00648 7.28659 2.60003 2.43054 2 H(1) -0.00018 -0.81412 -0.29050 -0.27156 3 H(1) -0.00029 -1.28783 -0.45953 -0.42957 4 H(1) -0.00025 -1.10165 -0.39309 -0.36747 5 C(13) -0.00727 -8.17748 -2.91793 -2.72771 6 H(1) -0.00012 -0.55430 -0.19779 -0.18489 7 C(13) -0.00346 -3.89325 -1.38921 -1.29865 8 H(1) -0.00031 -1.40018 -0.49962 -0.46705 9 H(1) -0.00065 -2.90274 -1.03577 -0.96825 10 C(13) -0.00727 -8.17748 -2.91793 -2.72771 11 H(1) -0.00012 -0.55430 -0.19779 -0.18489 12 C(13) 0.00648 7.28658 2.60003 2.43054 13 H(1) -0.00018 -0.81412 -0.29050 -0.27156 14 H(1) -0.00025 -1.10165 -0.39309 -0.36747 15 H(1) -0.00029 -1.28783 -0.45953 -0.42957 16 O(17) 0.03120 -18.91590 -6.74966 -6.30967 17 O(17) -0.00802 4.86190 1.73485 1.62175 18 H(1) -0.02520 -112.62433 -40.18716 -37.56743 19 O(17) 0.03120 -18.91589 -6.74966 -6.30966 20 O(17) -0.00802 4.86188 1.73484 1.62175 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004539 -0.003620 -0.000918 2 Atom -0.000979 0.001786 -0.000807 3 Atom -0.001116 0.003504 -0.002388 4 Atom 0.003717 -0.000224 -0.003493 5 Atom -0.000746 0.009231 -0.008485 6 Atom -0.003344 0.006564 -0.003220 7 Atom 0.025385 -0.004730 -0.020656 8 Atom -0.002556 0.003399 -0.000843 9 Atom -0.001727 0.005878 -0.004151 10 Atom -0.000746 0.009231 -0.008485 11 Atom -0.003344 0.006564 -0.003220 12 Atom 0.004539 -0.003620 -0.000918 13 Atom -0.000979 0.001786 -0.000807 14 Atom 0.003717 -0.000224 -0.003493 15 Atom -0.001116 0.003504 -0.002388 16 Atom 1.054815 -0.515095 -0.539720 17 Atom 1.484985 -0.756075 -0.728910 18 Atom 0.177061 -0.090676 -0.086385 19 Atom 1.054814 -0.515094 -0.539720 20 Atom 1.484985 -0.756075 -0.728910 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009839 0.014017 0.006032 2 Atom 0.004904 0.003015 0.002953 3 Atom 0.002319 0.000751 0.000909 4 Atom 0.004328 -0.000362 0.000254 5 Atom 0.002565 0.000072 0.000814 6 Atom 0.001770 -0.001018 -0.006469 7 Atom 0.000000 0.000000 0.002088 8 Atom 0.000000 0.000000 0.005616 9 Atom 0.000000 0.000000 0.001268 10 Atom -0.002565 -0.000072 0.000814 11 Atom -0.001770 0.001018 -0.006469 12 Atom -0.009839 -0.014017 0.006032 13 Atom -0.004904 -0.003015 0.002953 14 Atom -0.004328 0.000362 0.000254 15 Atom -0.002319 -0.000751 0.000909 16 Atom 0.031566 0.193999 0.014037 17 Atom -0.032042 0.280105 0.008528 18 Atom 0.000000 0.000000 -0.008636 19 Atom -0.031566 -0.193999 0.014037 20 Atom 0.032042 -0.280105 0.008528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0130 -1.744 -0.622 -0.582 0.6936 -0.3093 -0.6505 1 C(13) Bbb -0.0083 -1.120 -0.400 -0.373 -0.0974 0.8545 -0.5102 Bcc 0.0213 2.864 1.022 0.955 0.7137 0.4173 0.5626 Baa -0.0049 -2.591 -0.924 -0.864 0.8286 -0.4996 -0.2526 2 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 -0.0465 -0.5110 0.8583 Bcc 0.0076 4.046 1.444 1.350 0.5579 0.6995 0.4467 Baa -0.0027 -1.464 -0.522 -0.488 -0.4745 0.0483 0.8789 3 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.7910 -0.4148 0.4498 Bcc 0.0046 2.480 0.885 0.827 0.3863 0.9086 0.1586 Baa -0.0037 -1.990 -0.710 -0.664 0.2793 -0.4078 0.8693 4 H(1) Bbb -0.0028 -1.481 -0.528 -0.494 -0.4629 0.7360 0.4940 Bcc 0.0065 3.471 1.238 1.158 0.8412 0.5404 -0.0168 Baa -0.0085 -1.144 -0.408 -0.381 0.0062 -0.0467 0.9989 5 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 0.9721 -0.2341 -0.0169 Bcc 0.0099 1.327 0.473 0.443 0.2346 0.9711 0.0440 Baa -0.0064 -3.438 -1.227 -1.147 0.0431 0.4402 0.8969 6 H(1) Bbb -0.0036 -1.946 -0.694 -0.649 0.9877 -0.1535 0.0279 Bcc 0.0101 5.384 1.921 1.796 0.1500 0.8847 -0.4414 Baa -0.0209 -2.808 -1.002 -0.937 0.0000 -0.1279 0.9918 7 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 0.0000 0.9918 0.1279 Bcc 0.0254 3.406 1.216 1.136 1.0000 0.0000 0.0000 Baa -0.0047 -2.521 -0.900 -0.841 0.0000 -0.5687 0.8226 8 H(1) Bbb -0.0026 -1.364 -0.487 -0.455 1.0000 0.0000 0.0000 Bcc 0.0073 3.885 1.386 1.296 0.0000 0.8226 0.5687 Baa -0.0043 -2.299 -0.820 -0.767 0.0000 -0.1235 0.9923 9 H(1) Bbb -0.0017 -0.921 -0.329 -0.307 1.0000 0.0000 0.0000 Bcc 0.0060 3.220 1.149 1.074 0.0000 0.9923 0.1235 Baa -0.0085 -1.144 -0.408 -0.381 -0.0062 -0.0467 0.9989 10 C(13) Bbb -0.0014 -0.183 -0.065 -0.061 0.9721 0.2341 0.0169 Bcc 0.0099 1.327 0.473 0.443 -0.2346 0.9711 0.0440 Baa -0.0064 -3.438 -1.227 -1.147 -0.0431 0.4402 0.8969 11 H(1) Bbb -0.0036 -1.946 -0.694 -0.649 0.9877 0.1535 -0.0279 Bcc 0.0101 5.384 1.921 1.796 -0.1500 0.8847 -0.4414 Baa -0.0130 -1.744 -0.622 -0.582 0.6936 0.3093 0.6505 12 C(13) Bbb -0.0083 -1.120 -0.400 -0.373 0.0974 0.8545 -0.5102 Bcc 0.0213 2.864 1.022 0.955 0.7137 -0.4173 -0.5626 Baa -0.0049 -2.591 -0.924 -0.864 0.8286 0.4996 0.2526 13 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.0465 -0.5110 0.8583 Bcc 0.0076 4.046 1.444 1.350 -0.5579 0.6995 0.4467 Baa -0.0037 -1.990 -0.710 -0.664 -0.2793 -0.4078 0.8693 14 H(1) Bbb -0.0028 -1.481 -0.528 -0.494 0.4629 0.7360 0.4940 Bcc 0.0065 3.471 1.238 1.158 0.8412 -0.5404 0.0168 Baa -0.0027 -1.464 -0.522 -0.488 0.4745 0.0483 0.8789 15 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.7910 0.4148 -0.4498 Bcc 0.0046 2.480 0.885 0.827 -0.3863 0.9086 0.1586 Baa -0.5651 40.889 14.590 13.639 -0.1126 -0.2021 0.9729 16 O(17) Bbb -0.5137 37.169 13.263 12.398 -0.0442 0.9791 0.1983 Bcc 1.0788 -78.058 -27.853 -26.037 0.9927 0.0207 0.1192 Baa -0.7731 55.940 19.961 18.660 -0.1069 -0.5990 0.7936 17 O(17) Bbb -0.7472 54.067 19.292 18.035 -0.0633 0.8006 0.5958 Bcc 1.5203 -110.007 -39.253 -36.694 0.9923 -0.0135 0.1235 Baa -0.0974 -51.984 -18.549 -17.340 0.0000 0.7878 0.6160 18 H(1) Bbb -0.0796 -42.488 -15.161 -14.172 0.0000 -0.6160 0.7878 Bcc 0.1771 94.471 33.710 31.512 1.0000 0.0000 0.0000 Baa -0.5651 40.889 14.590 13.639 0.1126 -0.2021 0.9729 19 O(17) Bbb -0.5137 37.169 13.263 12.398 0.0442 0.9791 0.1983 Bcc 1.0788 -78.058 -27.853 -26.037 0.9927 -0.0207 -0.1192 Baa -0.7731 55.940 19.961 18.660 0.1069 -0.5990 0.7936 20 O(17) Bbb -0.7472 54.067 19.292 18.035 0.0633 0.8006 0.5958 Bcc 1.5203 -110.007 -39.253 -36.694 0.9923 0.0135 -0.1235 --------------------------------------------------------------------------------- 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 ----1985.2670 -0.0010 0.0003 0.0010 10.3429 15.2690 Low frequencies --- 15.4442 86.9969 165.8364 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.9869412 6.7915199 1.7084715 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 -- -1985.2664 86.9958 165.8354 Red. masses -- 1.1256 5.3386 2.3617 Frc consts -- 2.6138 0.0238 0.0383 IR Inten -- 3275.5594 0.0031 0.1982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.10 0.19 -0.05 -0.08 0.15 2 1 0.00 0.00 0.00 -0.13 -0.25 0.13 -0.28 -0.04 0.17 3 1 0.01 0.01 0.01 -0.03 -0.12 0.35 0.03 -0.08 0.11 4 1 -0.01 0.00 0.00 -0.01 -0.04 0.21 0.02 -0.19 0.33 5 6 0.00 -0.01 0.00 0.00 0.04 0.04 0.04 0.00 -0.06 6 1 0.00 0.01 0.00 0.08 0.18 0.09 0.20 -0.02 -0.06 7 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.10 -0.19 8 1 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.28 -0.12 9 1 -0.02 0.00 0.00 -0.07 0.00 0.00 0.00 0.11 -0.37 10 6 0.00 0.01 0.00 0.00 -0.04 -0.04 -0.04 0.00 -0.06 11 1 0.00 -0.01 0.00 0.08 -0.18 -0.09 -0.20 -0.02 -0.06 12 6 0.00 0.00 0.00 -0.05 0.10 -0.19 0.05 -0.08 0.15 13 1 0.00 0.00 0.00 -0.13 0.25 -0.13 0.28 -0.04 0.17 14 1 -0.01 0.00 0.00 -0.01 0.04 -0.21 -0.02 -0.19 0.33 15 1 0.01 -0.01 -0.01 -0.03 0.12 -0.35 -0.03 -0.08 0.11 16 8 0.00 0.02 -0.03 -0.05 0.07 -0.16 -0.01 -0.01 -0.02 17 8 -0.03 -0.02 0.03 0.11 -0.08 -0.23 -0.01 0.04 0.01 18 1 1.00 0.00 0.00 0.12 0.00 0.00 0.00 0.05 0.02 19 8 0.00 -0.02 0.03 -0.05 -0.07 0.16 0.01 -0.01 -0.02 20 8 -0.03 0.02 -0.03 0.11 0.08 0.23 0.01 0.04 0.01 4 5 6 A A A Frequencies -- 194.0405 221.0949 223.5621 Red. masses -- 3.8859 1.0425 1.0616 Frc consts -- 0.0862 0.0300 0.0313 IR Inten -- 0.4759 0.0064 0.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.19 0.08 0.01 -0.01 -0.01 0.00 -0.02 0.01 2 1 -0.13 0.25 0.11 0.19 -0.35 -0.16 0.15 -0.35 -0.14 3 1 -0.28 0.20 0.01 -0.17 -0.04 0.37 -0.19 -0.04 0.38 4 1 0.03 0.31 0.20 0.01 0.33 -0.21 0.01 0.33 -0.17 5 6 0.04 -0.04 -0.03 0.00 0.01 0.00 0.01 0.00 -0.02 6 1 0.07 -0.07 -0.04 0.00 0.01 0.00 0.02 -0.01 -0.02 7 6 0.00 -0.12 -0.07 0.00 0.00 0.00 0.00 0.01 -0.04 8 1 0.00 -0.15 -0.09 0.01 0.00 0.00 0.00 0.07 -0.02 9 1 0.00 -0.13 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.09 10 6 -0.04 -0.04 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.02 11 1 -0.07 -0.07 -0.04 0.00 -0.01 0.00 -0.02 -0.01 -0.02 12 6 0.09 0.19 0.08 0.01 0.01 0.01 0.00 -0.02 0.01 13 1 0.13 0.25 0.11 0.19 0.35 0.16 -0.15 -0.35 -0.14 14 1 -0.03 0.31 0.20 0.01 -0.33 0.21 -0.01 0.33 -0.17 15 1 0.28 0.20 0.01 -0.17 0.04 -0.37 0.19 -0.04 0.38 16 8 0.21 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 17 8 0.02 -0.06 -0.02 -0.02 0.02 0.01 0.00 0.02 0.02 18 1 0.00 -0.01 -0.11 -0.02 0.00 0.00 0.00 0.02 0.02 19 8 -0.21 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 20 8 -0.02 -0.06 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.02 7 8 9 A A A Frequencies -- 263.0811 306.8700 323.1634 Red. masses -- 5.7295 5.3882 4.3143 Frc consts -- 0.2336 0.2990 0.2655 IR Inten -- 2.7109 5.2199 1.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.08 0.03 0.11 0.21 0.02 0.18 -0.12 -0.01 2 1 0.02 -0.06 0.04 0.18 0.31 0.06 0.16 -0.15 -0.03 3 1 0.38 -0.08 -0.01 -0.04 0.22 -0.09 0.40 -0.13 -0.01 4 1 0.07 -0.30 0.05 0.14 0.29 0.02 0.08 -0.29 -0.07 5 6 0.07 0.14 -0.01 0.12 0.06 0.05 0.10 0.02 0.00 6 1 0.10 0.23 0.03 0.12 0.06 0.05 0.11 0.07 0.02 7 6 0.04 0.00 0.00 0.09 0.00 0.00 0.00 -0.07 0.00 8 1 0.10 0.00 0.00 0.07 0.00 0.00 0.00 -0.15 -0.03 9 1 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.10 10 6 0.07 -0.14 0.01 0.12 -0.06 -0.05 -0.10 0.02 0.00 11 1 0.10 -0.23 -0.03 0.12 -0.06 -0.05 -0.11 0.07 0.02 12 6 0.13 0.08 -0.03 0.11 -0.21 -0.02 -0.18 -0.12 -0.01 13 1 0.02 0.06 -0.04 0.18 -0.31 -0.06 -0.16 -0.15 -0.03 14 1 0.07 0.30 -0.05 0.14 -0.29 -0.02 -0.08 -0.29 -0.07 15 1 0.38 0.08 0.01 -0.04 -0.22 0.09 -0.40 -0.13 -0.01 16 8 -0.10 0.16 -0.04 0.00 0.05 -0.02 0.23 0.03 -0.01 17 8 -0.09 0.27 0.03 -0.22 -0.12 -0.15 0.02 0.11 0.02 18 1 -0.07 0.00 0.00 -0.20 0.00 0.00 0.00 0.16 -0.07 19 8 -0.10 -0.16 0.04 0.00 -0.05 0.02 -0.23 0.03 -0.01 20 8 -0.09 -0.27 -0.03 -0.22 0.12 0.15 -0.02 0.11 0.02 10 11 12 A A A Frequencies -- 354.0629 406.9504 485.2195 Red. masses -- 2.8579 3.0732 5.9245 Frc consts -- 0.2111 0.2999 0.8218 IR Inten -- 4.5172 0.2219 2.9191 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 -0.02 0.10 -0.03 -0.05 -0.06 -0.10 -0.05 2 1 0.21 0.05 -0.01 0.31 -0.02 -0.05 -0.16 -0.22 -0.10 3 1 0.12 0.04 -0.04 0.27 -0.03 -0.09 0.23 -0.12 0.04 4 1 0.05 0.03 -0.11 -0.09 -0.16 -0.29 -0.17 -0.32 -0.09 5 6 0.04 0.02 0.07 -0.06 0.06 0.16 -0.09 0.07 -0.04 6 1 0.08 -0.05 0.04 -0.09 0.06 0.16 -0.14 0.08 -0.03 7 6 0.00 0.20 -0.06 -0.15 0.00 0.00 -0.11 0.00 0.00 8 1 0.00 0.60 0.09 -0.33 0.00 0.00 -0.09 0.00 0.00 9 1 0.00 0.23 -0.49 -0.23 0.00 0.00 -0.10 0.00 0.00 10 6 -0.04 0.02 0.07 -0.06 -0.06 -0.16 -0.09 -0.07 0.04 11 1 -0.08 -0.05 0.04 -0.09 -0.06 -0.16 -0.14 -0.08 0.03 12 6 -0.11 0.04 -0.02 0.10 0.03 0.05 -0.06 0.10 0.05 13 1 -0.21 0.05 -0.01 0.31 0.02 0.05 -0.16 0.22 0.10 14 1 -0.05 0.03 -0.11 -0.09 0.16 0.29 -0.17 0.32 0.09 15 1 -0.12 0.04 -0.04 0.27 0.03 0.09 0.23 0.12 -0.04 16 8 0.04 0.01 0.06 -0.03 0.07 0.09 0.33 0.04 -0.01 17 8 0.00 -0.15 -0.05 0.05 -0.10 0.00 -0.15 0.01 -0.09 18 1 0.00 -0.09 -0.04 0.05 0.00 0.00 -0.05 0.00 0.00 19 8 -0.04 0.01 0.06 -0.03 -0.07 -0.09 0.33 -0.04 0.01 20 8 0.00 -0.15 -0.05 0.05 0.10 0.00 -0.15 -0.01 0.09 13 14 15 A A A Frequencies -- 539.6661 578.6935 653.7518 Red. masses -- 3.1778 2.2150 3.0938 Frc consts -- 0.5453 0.4370 0.7790 IR Inten -- 0.6098 0.9098 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.08 0.07 0.01 0.01 0.02 -0.03 0.00 -0.03 2 1 0.25 0.15 0.09 0.17 0.15 0.08 -0.35 -0.19 -0.10 3 1 0.02 0.09 0.01 -0.15 0.03 -0.14 0.17 -0.02 0.20 4 1 0.23 0.21 0.07 0.02 0.10 -0.02 0.02 -0.12 0.14 5 6 0.15 -0.02 -0.01 0.00 -0.12 0.09 0.02 0.15 -0.14 6 1 0.28 -0.02 -0.01 -0.06 0.03 0.14 -0.01 -0.04 -0.21 7 6 0.00 -0.09 -0.10 0.00 -0.03 0.08 0.09 0.00 0.00 8 1 0.00 -0.37 -0.20 0.00 0.52 0.28 0.42 0.00 0.00 9 1 0.00 -0.11 0.24 0.00 0.01 -0.51 -0.14 0.00 0.00 10 6 -0.15 -0.02 -0.01 0.00 -0.12 0.09 0.02 -0.15 0.14 11 1 -0.28 -0.02 -0.01 0.06 0.03 0.14 -0.01 0.04 0.21 12 6 -0.18 0.08 0.07 -0.01 0.01 0.02 -0.03 0.00 0.03 13 1 -0.25 0.15 0.09 -0.17 0.15 0.08 -0.35 0.19 0.10 14 1 -0.23 0.21 0.07 -0.02 0.10 -0.02 0.02 0.12 -0.14 15 1 -0.02 0.09 0.01 0.15 0.03 -0.14 0.17 0.02 -0.20 16 8 -0.13 -0.03 -0.03 0.00 -0.04 -0.09 -0.04 0.07 0.11 17 8 -0.03 0.01 0.01 -0.01 0.10 -0.02 0.02 -0.12 0.03 18 1 0.00 -0.10 0.01 0.00 0.15 0.02 0.01 0.00 0.00 19 8 0.13 -0.03 -0.03 0.00 -0.04 -0.09 -0.04 -0.07 -0.11 20 8 0.03 0.01 0.01 0.01 0.10 -0.02 0.02 0.12 -0.03 16 17 18 A A A Frequencies -- 655.9989 825.9170 841.2982 Red. masses -- 8.5872 3.8115 4.1104 Frc consts -- 2.1773 1.5319 1.7141 IR Inten -- 6.9798 14.3807 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.07 0.04 0.00 -0.13 -0.09 -0.05 2 1 0.03 0.02 0.02 -0.26 -0.05 -0.03 0.03 0.06 0.01 3 1 -0.02 0.01 0.00 0.08 0.03 0.18 -0.37 -0.07 -0.23 4 1 0.05 0.04 0.03 0.22 0.04 0.27 -0.12 0.05 -0.12 5 6 0.02 0.00 -0.01 0.01 0.09 -0.08 0.03 -0.13 0.07 6 1 0.02 0.04 0.00 -0.18 0.05 -0.09 0.09 -0.09 0.08 7 6 0.00 0.00 0.00 0.00 0.21 0.21 0.20 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.06 0.16 0.16 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.20 0.33 0.48 0.00 0.00 10 6 -0.02 0.00 -0.01 -0.01 0.09 -0.08 0.03 0.13 -0.07 11 1 -0.02 0.04 0.00 0.18 0.05 -0.09 0.09 0.09 -0.08 12 6 -0.03 0.01 0.02 -0.07 0.04 0.00 -0.13 0.09 0.05 13 1 -0.03 0.02 0.02 0.26 -0.05 -0.03 0.03 -0.06 -0.01 14 1 -0.05 0.04 0.03 -0.22 0.04 0.27 -0.12 -0.05 0.12 15 1 0.02 0.01 0.00 -0.08 0.03 0.18 -0.37 0.07 0.23 16 8 -0.05 0.00 -0.05 0.03 -0.19 -0.09 0.00 0.20 0.10 17 8 0.49 -0.03 0.03 -0.02 -0.01 0.03 0.00 0.01 -0.06 18 1 0.00 0.43 0.54 0.00 0.17 0.13 0.01 0.00 0.00 19 8 0.05 0.00 -0.05 -0.03 -0.19 -0.09 0.00 -0.20 -0.10 20 8 -0.49 -0.03 0.03 0.02 -0.01 0.03 0.00 -0.01 0.06 19 20 21 A A A Frequencies -- 865.2497 909.4039 930.4517 Red. masses -- 1.1235 1.5435 2.0295 Frc consts -- 0.4956 0.7521 1.0352 IR Inten -- 73.4252 0.5431 9.8742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.06 0.00 -0.04 0.05 0.06 2 1 0.00 0.01 0.00 0.22 0.14 0.08 0.27 -0.03 0.01 3 1 -0.02 0.00 -0.01 -0.26 -0.04 -0.23 0.33 0.05 0.02 4 1 0.01 0.01 0.00 -0.08 0.09 -0.14 -0.33 -0.16 -0.30 5 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.06 0.09 0.05 6 1 0.01 0.01 0.01 0.26 0.00 0.05 0.06 0.16 0.08 7 6 0.00 0.03 0.02 0.00 0.16 -0.01 0.00 -0.04 -0.10 8 1 0.00 0.00 0.00 0.00 -0.27 -0.17 0.00 -0.03 -0.10 9 1 0.00 0.04 0.00 0.00 0.13 0.47 0.00 -0.04 -0.08 10 6 0.00 0.00 0.00 -0.02 -0.02 0.04 0.06 0.09 0.05 11 1 -0.01 0.01 0.01 -0.26 0.00 0.05 -0.06 0.16 0.08 12 6 0.00 0.00 0.00 0.05 -0.06 0.00 0.04 0.05 0.06 13 1 0.00 0.01 0.00 -0.22 0.14 0.08 -0.27 -0.03 0.01 14 1 -0.01 0.01 0.00 0.08 0.09 -0.14 0.33 -0.16 -0.30 15 1 0.02 0.00 -0.01 0.26 -0.04 -0.23 -0.33 0.05 0.02 16 8 0.00 -0.01 -0.02 0.03 -0.02 -0.01 0.00 -0.09 -0.06 17 8 0.04 0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.03 18 1 0.00 -0.82 -0.56 0.00 0.11 0.05 0.00 -0.01 0.03 19 8 0.00 -0.01 -0.02 -0.03 -0.02 -0.01 0.00 -0.09 -0.06 20 8 -0.04 0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.03 22 23 24 A A A Frequencies -- 975.6019 1003.2533 1072.1832 Red. masses -- 1.7873 1.5370 1.8651 Frc consts -- 1.0023 0.9115 1.2632 IR Inten -- 1.3862 0.7554 1.7171 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.03 0.02 0.09 0.03 0.03 0.01 0.09 2 1 -0.25 0.00 -0.02 -0.04 -0.13 -0.06 0.38 0.07 0.11 3 1 -0.12 -0.02 0.10 0.36 0.06 0.23 0.12 0.02 -0.08 4 1 0.35 0.11 0.33 -0.08 -0.15 0.00 -0.12 0.01 -0.16 5 6 0.00 -0.09 -0.04 -0.08 -0.06 0.02 -0.06 -0.06 -0.11 6 1 -0.19 -0.19 -0.09 -0.28 -0.09 0.00 0.27 -0.24 -0.18 7 6 -0.12 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 8 1 -0.31 0.00 0.00 0.01 0.00 0.00 0.38 0.00 0.00 9 1 -0.12 0.00 0.00 0.56 0.00 0.00 -0.13 0.00 0.00 10 6 0.00 0.09 0.04 -0.08 0.06 -0.02 -0.06 0.06 0.11 11 1 -0.19 0.19 0.09 -0.28 0.09 0.00 0.27 0.24 0.18 12 6 0.09 0.01 0.03 0.02 -0.09 -0.03 0.03 -0.01 -0.09 13 1 -0.25 0.00 0.02 -0.04 0.13 0.06 0.38 -0.07 -0.11 14 1 0.35 -0.11 -0.33 -0.08 0.15 0.00 -0.12 -0.01 0.16 15 1 -0.12 0.02 -0.10 0.36 -0.06 -0.23 0.12 -0.02 0.08 16 8 0.00 0.05 0.04 -0.01 0.00 0.01 0.00 0.02 0.05 17 8 0.00 0.01 -0.03 0.00 0.02 -0.02 0.00 0.01 -0.04 18 1 0.04 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 19 8 0.00 -0.05 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.05 20 8 0.00 -0.01 0.03 0.00 -0.02 0.02 0.00 -0.01 0.04 25 26 27 A A A Frequencies -- 1077.9419 1126.1182 1138.6716 Red. masses -- 2.4837 2.8383 3.2111 Frc consts -- 1.7004 2.1207 2.4530 IR Inten -- 24.7953 59.7903 0.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.05 0.06 -0.05 0.05 0.10 -0.05 0.08 2 1 0.08 -0.08 -0.01 0.17 0.15 0.13 0.27 0.20 0.19 3 1 0.30 0.05 0.18 -0.15 -0.02 -0.12 -0.13 -0.01 -0.11 4 1 -0.04 -0.11 0.01 0.15 0.16 0.06 0.18 0.19 0.07 5 6 -0.11 -0.13 0.01 -0.11 -0.01 -0.07 -0.19 -0.03 -0.08 6 1 -0.17 -0.42 -0.10 -0.24 0.32 0.05 -0.35 0.14 -0.03 7 6 0.00 0.11 -0.04 0.03 0.00 0.00 0.00 0.03 -0.06 8 1 0.00 -0.21 -0.15 0.16 0.00 0.00 0.00 -0.13 -0.13 9 1 0.00 0.08 0.28 0.32 0.00 0.00 0.00 0.02 -0.01 10 6 0.11 -0.13 0.01 -0.11 0.01 0.07 0.19 -0.03 -0.08 11 1 0.17 -0.42 -0.10 -0.24 -0.32 -0.05 0.35 0.14 -0.03 12 6 -0.04 0.07 0.05 0.06 0.05 -0.05 -0.10 -0.05 0.08 13 1 -0.08 -0.08 -0.01 0.17 -0.15 -0.13 -0.27 0.20 0.19 14 1 0.04 -0.11 0.01 0.15 -0.16 -0.06 -0.18 0.19 0.07 15 1 -0.30 0.05 0.18 -0.15 0.02 0.12 0.13 -0.01 -0.11 16 8 0.00 -0.03 0.06 0.03 0.10 -0.10 0.03 0.08 -0.07 17 8 0.02 0.07 -0.09 -0.01 -0.08 0.12 -0.02 -0.06 0.09 18 1 0.00 -0.01 -0.05 -0.33 0.00 0.00 0.00 0.04 0.03 19 8 0.00 -0.03 0.06 0.03 -0.10 0.10 -0.03 0.08 -0.07 20 8 -0.02 0.07 -0.09 -0.01 0.08 -0.12 0.02 -0.06 0.09 28 29 30 A A A Frequencies -- 1151.9683 1169.5705 1202.6165 Red. masses -- 2.6208 3.8727 2.5086 Frc consts -- 2.0491 3.1212 2.1376 IR Inten -- 20.8377 13.5673 7.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.02 0.05 -0.09 0.02 0.04 0.00 -0.10 2 1 -0.08 -0.20 -0.14 0.10 0.23 0.16 -0.36 -0.02 -0.09 3 1 0.26 0.04 0.11 -0.31 -0.06 -0.17 -0.14 -0.02 0.16 4 1 -0.18 -0.20 -0.08 0.19 0.24 0.06 0.21 -0.01 0.22 5 6 0.11 -0.12 -0.03 -0.08 0.17 -0.01 -0.04 0.01 0.19 6 1 0.30 -0.04 -0.01 -0.18 0.11 -0.03 -0.19 0.08 0.22 7 6 -0.10 0.00 0.00 0.00 -0.09 -0.05 0.00 0.02 -0.19 8 1 -0.32 0.00 0.00 0.00 0.08 0.01 0.00 -0.20 -0.26 9 1 -0.16 0.00 0.00 0.00 -0.07 -0.22 0.00 -0.01 0.13 10 6 0.11 0.12 0.03 0.08 0.17 -0.01 0.04 0.01 0.19 11 1 0.30 0.04 0.01 0.18 0.11 -0.03 0.19 0.08 0.22 12 6 -0.05 -0.07 0.02 -0.05 -0.09 0.02 -0.04 0.00 -0.10 13 1 -0.08 0.20 0.14 -0.10 0.23 0.16 0.36 -0.02 -0.09 14 1 -0.18 0.20 0.08 -0.19 0.24 0.06 -0.21 -0.01 0.22 15 1 0.26 -0.04 -0.11 0.31 -0.06 -0.17 0.14 -0.02 0.16 16 8 0.00 0.09 -0.09 -0.01 -0.12 0.15 0.01 -0.01 -0.04 17 8 0.00 -0.05 0.08 0.03 0.07 -0.13 0.00 0.00 0.02 18 1 -0.32 0.00 0.00 0.00 -0.08 -0.05 0.00 0.02 0.03 19 8 0.00 -0.09 0.09 0.01 -0.12 0.15 -0.01 -0.01 -0.04 20 8 0.00 0.05 -0.08 -0.03 0.07 -0.13 0.00 0.00 0.02 31 32 33 A A A Frequencies -- 1278.8167 1303.7673 1365.6151 Red. masses -- 1.3773 1.2385 1.3321 Frc consts -- 1.3271 1.2404 1.4637 IR Inten -- 24.7897 3.7394 0.3561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.00 -0.05 -0.01 -0.01 0.05 2 1 -0.07 -0.01 -0.03 -0.12 0.02 -0.04 0.00 -0.06 0.02 3 1 -0.03 0.00 0.10 -0.01 -0.01 0.10 -0.07 0.00 -0.16 4 1 0.05 -0.06 0.09 0.12 0.02 0.11 -0.13 0.00 -0.15 5 6 -0.05 -0.04 0.09 -0.05 0.02 0.03 0.10 0.02 0.01 6 1 0.01 -0.20 0.03 0.49 0.06 0.05 -0.60 -0.21 -0.09 7 6 0.04 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 -0.04 8 1 0.70 0.00 0.00 0.25 0.00 0.00 0.00 0.02 -0.03 9 1 -0.58 0.00 0.00 0.55 0.00 0.00 0.00 0.01 0.08 10 6 -0.05 0.04 -0.09 -0.05 -0.02 -0.03 -0.10 0.02 0.01 11 1 0.01 0.20 -0.03 0.49 -0.06 -0.05 0.60 -0.21 -0.09 12 6 0.01 -0.01 0.03 0.02 0.00 0.05 0.01 -0.01 0.05 13 1 -0.07 0.01 0.03 -0.12 -0.02 0.04 0.00 -0.06 0.02 14 1 0.05 0.06 -0.09 0.12 -0.02 -0.11 0.13 0.00 -0.15 15 1 -0.03 0.00 -0.10 -0.01 0.01 -0.10 0.07 0.00 -0.16 16 8 0.01 0.01 -0.04 0.00 -0.01 0.00 0.00 0.01 -0.02 17 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 19 8 0.01 -0.01 0.04 0.00 0.01 0.00 0.00 0.01 -0.02 20 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1384.8464 1390.8975 1413.4623 Red. masses -- 1.3173 1.3150 1.5346 Frc consts -- 1.4885 1.4989 1.8064 IR Inten -- 3.3526 10.4083 19.1467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.02 0.02 0.00 -0.08 -0.02 -0.03 2 1 -0.06 0.02 0.03 0.06 -0.07 -0.04 0.27 0.11 0.03 3 1 -0.09 -0.01 -0.08 0.09 0.01 -0.02 0.27 -0.04 0.09 4 1 -0.05 0.04 -0.11 -0.01 -0.03 0.04 0.12 0.13 0.19 5 6 0.03 0.07 0.04 0.04 -0.07 -0.04 0.09 -0.01 0.01 6 1 -0.11 -0.58 -0.22 -0.22 0.60 0.21 -0.32 0.08 0.04 7 6 -0.05 0.00 0.00 0.00 0.04 -0.02 -0.13 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.08 -0.07 0.48 0.00 0.00 9 1 0.34 0.00 0.00 0.00 0.04 0.04 0.20 0.00 0.00 10 6 0.03 -0.07 -0.04 -0.04 -0.07 -0.04 0.09 0.01 -0.01 11 1 -0.11 0.58 0.22 0.22 0.60 0.21 -0.32 -0.08 -0.04 12 6 0.01 0.02 -0.02 0.02 0.02 0.00 -0.08 0.02 0.03 13 1 -0.06 -0.02 -0.03 -0.06 -0.07 -0.04 0.27 -0.11 -0.03 14 1 -0.05 -0.04 0.11 0.01 -0.03 0.04 0.12 -0.13 -0.19 15 1 -0.09 0.01 0.08 -0.09 0.01 -0.02 0.27 0.04 -0.09 16 8 0.00 0.02 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.01 17 8 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.00 -0.02 0.05 0.01 -0.01 0.05 0.00 0.00 -0.01 20 8 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1417.6924 1417.7318 1473.4819 Red. masses -- 1.2926 1.2983 1.0840 Frc consts -- 1.5307 1.5375 1.3866 IR Inten -- 12.7393 0.0415 4.7275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.05 0.05 0.03 0.04 0.00 0.00 0.01 2 1 0.33 0.24 0.07 -0.22 -0.24 -0.08 0.01 -0.10 -0.04 3 1 0.35 -0.06 0.20 -0.26 0.05 -0.21 0.06 0.01 -0.11 4 1 0.18 0.20 0.24 -0.15 -0.16 -0.17 0.05 0.07 0.06 5 6 0.03 0.01 0.01 0.05 -0.02 0.00 -0.02 -0.01 0.00 6 1 -0.11 -0.09 -0.03 -0.19 0.19 0.08 0.04 0.02 0.01 7 6 0.00 0.00 -0.01 -0.10 0.00 0.00 0.00 -0.04 -0.06 8 1 0.00 0.00 -0.01 0.43 0.00 0.00 0.00 0.65 0.21 9 1 0.00 0.00 0.00 0.15 0.00 0.00 0.00 -0.08 0.66 10 6 -0.03 0.01 0.01 0.05 0.02 0.00 0.02 -0.01 0.00 11 1 0.11 -0.09 -0.03 -0.19 -0.19 -0.08 -0.04 0.02 0.01 12 6 0.09 -0.04 -0.05 0.05 -0.03 -0.04 0.00 0.00 0.01 13 1 -0.33 0.24 0.07 -0.22 0.24 0.08 -0.01 -0.10 -0.04 14 1 -0.18 0.20 0.24 -0.15 0.16 0.17 -0.05 0.07 0.06 15 1 -0.35 -0.06 0.20 -0.26 -0.05 0.21 -0.06 0.01 -0.11 16 8 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.02 19 8 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.4258 1493.8647 1506.7403 Red. masses -- 1.0489 1.0437 1.0501 Frc consts -- 1.3765 1.3723 1.4047 IR Inten -- 1.4083 16.4430 8.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.02 0.01 -0.02 -0.02 0.03 0.00 2 1 0.10 0.30 0.11 0.15 0.25 0.09 0.35 -0.30 -0.15 3 1 -0.27 -0.03 0.41 -0.28 -0.02 0.38 -0.18 0.04 -0.17 4 1 -0.14 -0.33 -0.07 -0.12 -0.36 -0.01 0.10 -0.25 0.35 5 6 0.02 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.02 0.01 6 1 -0.06 0.02 -0.02 -0.06 0.02 -0.02 0.00 -0.06 -0.02 7 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.17 0.06 0.00 -0.07 -0.02 9 1 0.05 0.00 0.00 0.00 -0.01 0.17 0.00 0.00 -0.09 10 6 0.02 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 11 1 -0.06 -0.02 0.02 0.06 0.02 -0.02 0.00 -0.06 -0.02 12 6 0.02 0.00 0.03 -0.02 0.01 -0.02 0.02 0.03 0.00 13 1 0.10 -0.30 -0.11 -0.15 0.25 0.09 -0.35 -0.30 -0.15 14 1 -0.14 0.33 0.07 0.12 -0.36 -0.01 -0.10 -0.25 0.35 15 1 -0.27 0.03 -0.41 0.28 -0.02 0.38 0.18 0.04 -0.17 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1507.8112 1718.6729 3061.9715 Red. masses -- 1.0527 1.0359 1.0359 Frc consts -- 1.4100 1.8029 5.7226 IR Inten -- 1.1084 61.9429 8.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 2 1 0.36 -0.26 -0.13 0.00 0.00 0.00 0.00 -0.16 0.35 3 1 -0.21 0.04 -0.13 0.00 0.00 0.00 0.00 0.44 0.04 4 1 0.09 -0.29 0.34 0.00 0.00 0.00 0.31 -0.12 -0.19 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.02 0.04 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.09 9 1 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.01 10 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.06 0.03 0.00 0.00 0.00 0.00 -0.02 0.04 12 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 13 1 0.36 0.26 0.13 0.00 0.00 0.00 0.00 -0.16 0.35 14 1 0.09 0.29 -0.34 0.00 0.00 0.00 -0.31 -0.12 -0.19 15 1 -0.21 -0.04 0.13 0.00 0.00 0.00 0.00 0.44 0.04 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.57 -0.82 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.1698 3075.4880 3076.3552 Red. masses -- 1.0352 1.0730 1.0855 Frc consts -- 5.7190 5.9796 6.0527 IR Inten -- 21.2273 18.6259 1.1769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 0.00 -0.16 0.35 0.00 -0.05 0.10 0.00 -0.04 0.08 3 1 0.00 0.44 0.04 0.00 0.04 0.00 0.00 -0.01 0.00 4 1 0.31 -0.12 -0.20 0.04 -0.01 -0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 -0.02 0.06 6 1 0.00 -0.01 0.03 0.01 0.18 -0.47 0.01 0.25 -0.65 7 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.20 0.50 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.42 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.02 -0.06 11 1 0.00 0.01 -0.03 -0.01 0.18 -0.47 0.01 -0.25 0.65 12 6 -0.03 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.00 0.16 -0.35 0.00 -0.05 0.10 0.00 0.04 -0.08 14 1 0.31 0.12 0.20 -0.04 -0.01 -0.02 -0.01 -0.01 -0.01 15 1 0.00 -0.44 -0.04 0.00 0.04 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3078.3434 3123.5375 3140.6418 Red. masses -- 1.0734 1.1015 1.1021 Frc consts -- 5.9932 6.3318 6.4050 IR Inten -- 20.6808 5.1049 1.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.06 0.00 2 1 0.00 0.00 0.00 0.00 0.05 -0.11 0.00 0.11 -0.27 3 1 0.00 0.04 0.00 0.00 0.09 0.01 0.01 0.54 0.05 4 1 0.06 -0.02 -0.03 -0.01 0.00 0.01 -0.28 0.09 0.17 5 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.16 0.43 -0.01 -0.05 0.13 0.00 0.01 -0.04 7 6 0.00 -0.05 -0.03 0.00 0.07 -0.06 0.00 0.00 0.00 8 1 0.00 -0.13 0.32 0.00 -0.26 0.71 0.00 0.00 0.00 9 1 0.00 0.66 0.03 0.00 -0.58 -0.04 0.00 0.00 0.00 10 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.16 0.43 0.01 -0.05 0.13 0.00 -0.01 0.04 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.06 0.00 13 1 0.00 0.00 0.00 0.00 0.05 -0.11 0.00 -0.11 0.27 14 1 -0.06 -0.02 -0.03 0.01 0.00 0.01 -0.28 -0.09 -0.17 15 1 0.00 0.04 0.00 0.00 0.09 0.01 0.01 -0.54 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3141.5158 3151.3115 3151.6676 Red. masses -- 1.1019 1.1037 1.1034 Frc consts -- 6.4074 6.4579 6.4574 IR Inten -- 25.0310 9.2489 19.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.03 0.01 -0.06 0.03 0.01 -0.06 2 1 0.00 0.09 -0.24 0.01 -0.21 0.46 0.01 -0.21 0.46 3 1 0.01 0.53 0.05 0.00 -0.03 -0.01 0.00 -0.04 -0.01 4 1 -0.29 0.09 0.18 -0.39 0.15 0.23 -0.39 0.14 0.23 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 0.02 -0.05 0.00 -0.03 0.07 0.00 -0.03 0.09 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.00 0.04 -0.10 0.00 0.00 0.00 0.00 -0.03 0.07 9 1 0.00 0.13 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.02 -0.05 0.00 0.03 -0.07 0.00 -0.03 0.09 12 6 -0.02 -0.06 0.00 0.03 -0.01 0.06 -0.03 0.01 -0.06 13 1 0.00 0.09 -0.24 0.01 0.21 -0.46 -0.01 -0.21 0.46 14 1 0.29 0.09 0.18 -0.39 -0.15 -0.23 0.39 0.15 0.23 15 1 -0.01 0.53 0.05 0.00 0.03 0.01 0.00 -0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 716.999271369.317511801.77171 X 1.00000 0.00000 0.00000 Y 0.00000 0.99997 0.00777 Z 0.00000 -0.00777 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) 0.12080 0.06325 0.04807 Rotational constants (GHZ): 2.51708 1.31799 1.00165 1 imaginary frequencies ignored. Zero-point vibrational energy 424543.1 (Joules/Mol) 101.46823 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.17 238.60 279.18 318.11 321.66 (Kelvin) 378.51 441.52 464.96 509.42 585.51 698.12 776.46 832.61 940.60 943.83 1188.31 1210.44 1244.90 1308.43 1338.71 1403.67 1443.46 1542.63 1550.92 1620.23 1638.29 1657.42 1682.75 1730.29 1839.93 1875.83 1964.81 1992.48 2001.19 2033.65 2039.74 2039.80 2120.01 2147.27 2149.34 2167.86 2169.40 2472.78 4405.49 4405.77 4424.94 4426.18 4429.04 4494.07 4518.68 4519.93 4534.03 4534.54 Zero-point correction= 0.161700 (Hartree/Particle) Thermal correction to Energy= 0.170959 Thermal correction to Enthalpy= 0.171903 Thermal correction to Gibbs Free Energy= 0.127382 Sum of electronic and zero-point Energies= -497.684886 Sum of electronic and thermal Energies= -497.675627 Sum of electronic and thermal Enthalpies= -497.674683 Sum of electronic and thermal Free Energies= -497.719204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.278 35.286 93.702 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 28.960 Vibrational 105.501 29.325 22.750 Vibration 1 0.601 1.958 3.727 Vibration 2 0.624 1.884 2.482 Vibration 3 0.635 1.848 2.189 Vibration 4 0.648 1.809 1.950 Vibration 5 0.649 1.805 1.930 Vibration 6 0.670 1.741 1.641 Vibration 7 0.697 1.661 1.379 Vibration 8 0.708 1.629 1.294 Vibration 9 0.730 1.567 1.148 Vibration 10 0.772 1.455 0.937 Vibration 11 0.841 1.283 0.696 Vibration 12 0.895 1.162 0.566 Vibration 13 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.256091D-58 -58.591606 -134.912159 Total V=0 0.609586D+16 15.785035 36.346387 Vib (Bot) 0.435896D-72 -72.360617 -166.616477 Vib (Bot) 1 0.236461D+01 0.373759 0.860612 Vib (Bot) 2 0.121685D+01 0.085237 0.196265 Vib (Bot) 3 0.102991D+01 0.012798 0.029467 Vib (Bot) 4 0.894244D+00 -0.048544 -0.111776 Vib (Bot) 5 0.883452D+00 -0.053817 -0.123919 Vib (Bot) 6 0.737172D+00 -0.132431 -0.304934 Vib (Bot) 7 0.617314D+00 -0.209494 -0.482378 Vib (Bot) 8 0.580591D+00 -0.236129 -0.543708 Vib (Bot) 9 0.519713D+00 -0.284236 -0.654478 Vib (Bot) 10 0.435741D+00 -0.360771 -0.830707 Vib (Bot) 11 0.343136D+00 -0.464534 -1.069629 Vib (Bot) 12 0.293672D+00 -0.532137 -1.225291 Vib (Bot) 13 0.263666D+00 -0.578947 -1.333074 Vib (V=0) 0.103759D+03 2.016025 4.642068 Vib (V=0) 1 0.291689D+01 0.464920 1.070519 Vib (V=0) 2 0.181557D+01 0.259013 0.596399 Vib (V=0) 3 0.164486D+01 0.216129 0.497656 Vib (V=0) 4 0.152454D+01 0.183138 0.421690 Vib (V=0) 5 0.151513D+01 0.180450 0.415501 Vib (V=0) 6 0.139074D+01 0.143247 0.329838 Vib (V=0) 7 0.129440D+01 0.112070 0.258050 Vib (V=0) 8 0.126622D+01 0.102508 0.236033 Vib (V=0) 9 0.122118D+01 0.086780 0.199818 Vib (V=0) 10 0.116323D+01 0.065665 0.151198 Vib (V=0) 11 0.110642D+01 0.043919 0.101127 Vib (V=0) 12 0.107987D+01 0.033369 0.076836 Vib (V=0) 13 0.106526D+01 0.027456 0.063219 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.476110D+06 5.677708 13.073405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000972 0.000000099 -0.000000740 2 1 0.000000285 0.000001634 -0.000000103 3 1 0.000000082 0.000000264 -0.000001593 4 1 0.000000088 -0.000000348 -0.000000212 5 6 -0.000002782 -0.000001212 -0.000001911 6 1 -0.000000579 -0.000000973 -0.000000276 7 6 0.000000005 -0.000001025 0.000000715 8 1 0.000000005 0.000003340 0.000000488 9 1 0.000000005 0.000000322 -0.000000909 10 6 0.000002787 -0.000001228 -0.000001866 11 1 0.000000588 -0.000000978 -0.000000261 12 6 -0.000000985 0.000000092 -0.000000753 13 1 -0.000000285 0.000001633 -0.000000109 14 1 -0.000000078 -0.000000340 -0.000000202 15 1 -0.000000083 0.000000263 -0.000001591 16 8 0.000003908 0.000004592 -0.000006167 17 8 -0.000008730 -0.000002729 0.000001507 18 1 0.000000042 -0.000005308 0.000018728 19 8 -0.000003966 0.000004551 -0.000006227 20 8 0.000008720 -0.000002651 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018728 RMS 0.000003550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012059 RMS 0.000002230 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09402 0.00120 0.00228 0.00232 0.00518 Eigenvalues --- 0.00617 0.02193 0.03734 0.03756 0.03974 Eigenvalues --- 0.04395 0.04426 0.04457 0.04522 0.04532 Eigenvalues --- 0.05490 0.05681 0.05953 0.06490 0.07145 Eigenvalues --- 0.07312 0.08670 0.09326 0.11896 0.12450 Eigenvalues --- 0.12477 0.13278 0.13929 0.15008 0.15255 Eigenvalues --- 0.16816 0.18988 0.20022 0.21474 0.22763 Eigenvalues --- 0.25522 0.27219 0.28029 0.28437 0.30235 Eigenvalues --- 0.31848 0.32087 0.32949 0.33867 0.34015 Eigenvalues --- 0.34256 0.34314 0.34428 0.34481 0.34540 Eigenvalues --- 0.34978 0.34999 0.35647 0.47751 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.67708 0.67708 0.17824 -0.17824 -0.04980 R13 D46 D43 A31 A34 1 0.04980 -0.03788 -0.03788 -0.02591 0.02591 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004197 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R2 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R3 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R4 2.86669 0.00000 0.00000 0.00000 0.00000 2.86669 R5 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R6 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 R7 2.72416 0.00000 0.00000 0.00000 0.00000 2.72417 R8 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R9 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R10 2.87682 0.00000 0.00000 0.00000 0.00000 2.87682 R11 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R12 2.86669 0.00000 0.00000 0.00000 0.00000 2.86669 R13 2.72416 0.00000 0.00000 0.00000 0.00000 2.72417 R14 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R17 2.56024 -0.00001 0.00000 -0.00001 -0.00001 2.56023 R18 2.23817 0.00000 0.00000 0.00000 0.00000 2.23817 R19 2.23817 0.00000 0.00000 0.00000 0.00000 2.23817 R20 2.56024 -0.00001 0.00000 -0.00001 -0.00001 2.56023 A1 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A2 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A3 1.92313 0.00000 0.00000 -0.00001 -0.00001 1.92312 A4 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A5 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A6 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A7 1.92633 0.00000 0.00000 0.00001 0.00001 1.92633 A8 1.96712 0.00000 0.00000 -0.00002 -0.00002 1.96711 A9 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A10 1.91921 0.00000 0.00000 0.00002 0.00002 1.91923 A11 1.76758 0.00000 0.00000 0.00000 0.00000 1.76758 A12 1.94531 0.00000 0.00000 0.00000 0.00000 1.94530 A13 1.91431 0.00000 0.00000 -0.00003 -0.00003 1.91428 A14 1.88718 0.00000 0.00000 0.00000 0.00000 1.88717 A15 1.99218 0.00000 0.00000 0.00004 0.00004 1.99221 A16 1.86401 0.00000 0.00000 0.00001 0.00001 1.86403 A17 1.91431 0.00000 0.00000 -0.00003 -0.00003 1.91428 A18 1.88718 0.00000 0.00000 0.00000 0.00000 1.88717 A19 1.91921 0.00000 0.00000 0.00002 0.00002 1.91923 A20 1.96712 0.00000 0.00000 -0.00002 -0.00002 1.96711 A21 1.94531 0.00000 0.00000 0.00000 0.00000 1.94530 A22 1.92633 0.00000 0.00000 0.00001 0.00001 1.92633 A23 1.76758 0.00000 0.00000 0.00000 0.00000 1.76758 A24 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A25 1.92313 0.00000 0.00000 -0.00001 -0.00001 1.92312 A26 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A27 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A28 1.89882 0.00000 0.00000 0.00000 0.00000 1.89882 A29 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A30 1.89573 0.00000 0.00000 0.00000 0.00000 1.89573 A31 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A32 1.78813 -0.00001 0.00000 -0.00007 -0.00007 1.78806 A33 2.86820 0.00001 0.00000 0.00010 0.00010 2.86830 A34 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A35 1.78813 -0.00001 0.00000 -0.00007 -0.00007 1.78806 D1 3.08185 0.00000 0.00000 -0.00002 -0.00002 3.08183 D2 -1.04797 0.00000 0.00000 -0.00001 -0.00001 -1.04797 D3 1.14126 0.00000 0.00000 -0.00002 -0.00002 1.14123 D4 -1.10971 0.00000 0.00000 -0.00002 -0.00002 -1.10973 D5 1.04366 0.00000 0.00000 -0.00001 -0.00001 1.04365 D6 -3.05031 0.00000 0.00000 -0.00002 -0.00002 -3.05033 D7 0.98326 0.00000 0.00000 -0.00002 -0.00002 0.98324 D8 3.13662 0.00000 0.00000 -0.00001 -0.00001 3.13662 D9 -0.95734 0.00000 0.00000 -0.00002 -0.00002 -0.95736 D10 0.97202 0.00000 0.00000 0.00001 0.00001 0.97203 D11 -1.05448 0.00000 0.00000 0.00000 0.00000 -1.05448 D12 3.12795 0.00000 0.00000 -0.00002 -0.00002 3.12793 D13 3.12934 0.00000 0.00000 0.00001 0.00001 3.12935 D14 1.10283 0.00000 0.00000 0.00001 0.00001 1.10285 D15 -0.99792 0.00000 0.00000 -0.00001 -0.00001 -0.99793 D16 -1.20804 0.00000 0.00000 0.00002 0.00002 -1.20802 D17 3.04864 0.00000 0.00000 0.00002 0.00002 3.04866 D18 0.94789 0.00000 0.00000 -0.00001 -0.00001 0.94788 D19 -1.18911 0.00000 0.00000 0.00002 0.00002 -1.18909 D20 3.05266 0.00000 0.00000 0.00001 0.00001 3.05267 D21 1.01239 0.00000 0.00000 0.00000 0.00000 1.01239 D22 0.99792 0.00000 0.00000 0.00001 0.00001 0.99793 D23 -3.12795 0.00000 0.00000 0.00002 0.00002 -3.12793 D24 -0.94789 0.00000 0.00000 0.00001 0.00001 -0.94788 D25 -3.12934 0.00000 0.00000 -0.00001 -0.00001 -3.12935 D26 -0.97202 0.00000 0.00000 -0.00001 -0.00001 -0.97203 D27 1.20804 0.00000 0.00000 -0.00002 -0.00002 1.20802 D28 -1.10283 0.00000 0.00000 -0.00001 -0.00001 -1.10285 D29 1.05448 0.00000 0.00000 0.00000 0.00000 1.05448 D30 -3.04864 0.00000 0.00000 -0.00002 -0.00002 -3.04866 D31 1.04797 0.00000 0.00000 0.00001 0.00001 1.04797 D32 -3.13662 0.00000 0.00000 0.00001 0.00001 -3.13662 D33 -1.04366 0.00000 0.00000 0.00001 0.00001 -1.04365 D34 -3.08185 0.00000 0.00000 0.00002 0.00002 -3.08183 D35 -0.98326 0.00000 0.00000 0.00002 0.00002 -0.98324 D36 1.10971 0.00000 0.00000 0.00002 0.00002 1.10973 D37 -1.14126 0.00000 0.00000 0.00002 0.00002 -1.14123 D38 0.95734 0.00000 0.00000 0.00002 0.00002 0.95736 D39 3.05030 0.00000 0.00000 0.00002 0.00002 3.05033 D40 -1.01239 0.00000 0.00000 0.00000 0.00000 -1.01239 D41 -3.05266 0.00000 0.00000 -0.00001 -0.00001 -3.05267 D42 1.18911 0.00000 0.00000 -0.00002 -0.00002 1.18909 D43 -1.57291 0.00000 0.00000 -0.00006 -0.00006 -1.57297 D44 0.37400 0.00000 0.00000 0.00073 0.00073 0.37473 D45 -0.37400 0.00000 0.00000 -0.00073 -0.00073 -0.37473 D46 1.57291 0.00000 0.00000 0.00006 0.00006 1.57297 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.310863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5223 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4416 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5223 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R12 R(10,12) 1.517 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4416 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0884 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3548 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1844 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1844 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3548 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7941 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1872 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6175 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0269 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4697 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.3705 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.7079 -DE/DX = 0.0 ! ! A9 A(1,5,16) 110.4934 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9629 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.2749 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4578 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6818 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1272 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.1432 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8001 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.6818 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.1272 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.9629 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.7079 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.4578 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3705 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.2749 -DE/DX = 0.0 ! ! A24 A(12,10,19) 110.4934 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.1872 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4697 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.0269 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7941 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6999 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6175 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.2559 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.4524 -DE/DX = 0.0 ! ! A33 A(17,18,20) 164.3357 -DE/DX = 0.0 ! ! A34 A(10,19,20) 111.2559 -DE/DX = 0.0 ! ! A35 A(18,20,19) 102.4524 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 176.5772 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -60.044 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.3892 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -63.5816 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 59.7972 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -174.7696 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.3364 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.7152 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.8517 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 55.6928 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -60.4173 -DE/DX = 0.0 ! ! D12 D(1,5,7,10) 179.2183 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 179.2978 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 63.1877 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -57.1766 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.2157 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.6742 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 54.3098 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -68.1312 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 174.9046 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 58.0056 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 57.1766 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -179.2183 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -54.3098 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -179.2978 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.6928 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 69.2157 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -63.1877 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 60.4173 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -174.6742 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.044 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -179.7152 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -59.7972 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.5772 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -56.3364 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 63.5816 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.3892 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 54.8517 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 174.7696 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -58.0056 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -174.9046 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 68.1312 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -90.1214 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 21.4285 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -21.4285 -DE/DX = 0.0 ! ! 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