Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224511/Gau-19320.inp" -scrdir="/scratch/7224511/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19330. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-14-ts106.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 1.64148 -1.55602 -1.01419 1 1.22128 -2.51755 -0.68638 1 1.45711 -1.44956 -2.08768 1 2.72197 -1.58388 -0.84375 6 1.01306 -0.40328 -0.27153 1 1.23521 0.80677 -0.85083 6 -0.502 -0.11516 -0.4984 1 -0.70482 -0.43681 -1.53122 6 -1.4895 -0.7502 0.47437 1 -1.27636 -0.38944 1.48474 1 -1.30117 -1.83264 0.47226 6 -2.95283 -0.47763 0.09742 1 -3.18181 -0.84696 -0.91012 1 -3.62735 -0.97991 0.79999 1 -3.17435 0.59414 0.12165 8 1.50195 -0.41364 1.01766 8 0.98522 0.67747 1.82156 1 1.09375 1.46079 1.23887 8 -0.60908 1.31248 -0.43116 8 0.53131 1.7973 -1.14975 Add virtual bond connecting atoms C5 and H6 Dist= 2.57D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5084 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3598 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5588 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3788 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2514 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4332 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0938 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5355 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0958 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4504 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9823 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4324 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.251 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9825 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.245 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7614 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.78 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7416 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.7177 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.3277 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.8715 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.1186 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.3087 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 118.822 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 135.5795 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 105.169 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.3649 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 104.4711 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.9559 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.7453 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 109.6675 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 109.0117 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.3432 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.7479 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0557 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.7271 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.7413 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.3792 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.3561 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.1746 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8168 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9171 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0598 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 112.7212 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 103.4001 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.722 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.4441 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -164.4323 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.6409 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 72.8855 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -44.6373 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.1542 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -167.3195 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 75.4734 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.2649 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -47.2087 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 132.6752 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 13.3562 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -105.9922 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -30.4015 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 93.4866 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -144.8478 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 84.5232 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -151.5887 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -29.9231 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -164.3931 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -40.505 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 81.1606 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 178.6926 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) 53.9447 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -43.02 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 10.0915 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 60.5672 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -55.0656 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -176.0397 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -178.5204 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 65.8468 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -55.1273 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -58.3666 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -173.9993 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 65.0266 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 41.4705 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -70.4279 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 168.0806 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.2842 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.0014 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.1096 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.2805 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.5633 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.3257 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.3124 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.4048 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.2938 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) -47.0854 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -30.1822 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 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 1.641483 -1.556023 -1.014192 2 1 0 1.221279 -2.517554 -0.686384 3 1 0 1.457107 -1.449555 -2.087678 4 1 0 2.721974 -1.583878 -0.843752 5 6 0 1.013062 -0.403279 -0.271528 6 1 0 1.235212 0.806766 -0.850826 7 6 0 -0.502002 -0.115164 -0.498398 8 1 0 -0.704815 -0.436805 -1.531220 9 6 0 -1.489502 -0.750202 0.474366 10 1 0 -1.276360 -0.389444 1.484742 11 1 0 -1.301171 -1.832636 0.472261 12 6 0 -2.952832 -0.477632 0.097423 13 1 0 -3.181806 -0.846959 -0.910118 14 1 0 -3.627351 -0.979913 0.799985 15 1 0 -3.174352 0.594141 0.121654 16 8 0 1.501950 -0.413642 1.017656 17 8 0 0.985224 0.677465 1.821557 18 1 0 1.093749 1.460792 1.238865 19 8 0 -0.609075 1.312480 -0.431161 20 8 0 0.531311 1.797302 -1.149746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099350 0.000000 3 H 1.094396 1.777600 0.000000 4 H 1.094206 1.774430 1.779124 0.000000 5 C 1.508404 2.164629 2.142492 2.154445 0.000000 6 H 2.403022 3.328414 2.582639 2.815260 1.359833 7 C 2.633751 2.962518 2.853860 3.559552 1.558813 8 H 2.650487 2.958564 2.451370 3.678488 2.130504 9 C 3.559244 3.437907 3.966821 4.490989 2.634301 10 H 4.014895 3.934570 4.621457 4.778622 2.885503 11 H 3.308364 2.859078 3.782610 4.240220 2.819922 12 C 4.848334 4.711564 5.016659 5.857731 3.983713 13 H 4.876240 4.714669 4.823825 5.949964 4.266329 14 H 5.602120 5.299325 5.866078 6.586393 4.797299 15 H 5.394962 5.445837 5.523428 6.359437 4.322485 16 O 2.335147 2.721943 3.273870 2.514508 1.378809 17 O 3.668871 4.068616 4.475378 3.903056 2.355799 18 H 3.804925 4.421548 4.434866 4.032174 2.400533 19 O 3.692323 4.252587 3.826486 4.433397 2.366567 20 O 3.534918 4.394171 3.504125 4.040423 2.417831 6 7 8 9 10 6 H 0.000000 7 C 1.998017 0.000000 8 H 2.402730 1.100594 0.000000 9 C 3.406516 1.524696 2.176310 0.000000 10 H 3.632326 2.146556 3.070005 1.093817 0.000000 11 H 3.892331 2.128511 2.513547 1.098698 1.763104 12 C 4.482027 2.548127 2.776279 1.535485 2.177841 13 H 4.716818 2.808271 2.586403 2.188618 3.094414 14 H 5.437087 3.493050 3.777658 2.174671 2.518870 15 H 4.520529 2.833555 3.145386 2.184121 2.535315 16 O 2.247614 2.530481 3.371516 3.058958 2.817403 17 O 2.687163 2.867454 3.916496 3.158706 2.523193 18 H 2.194213 2.836925 3.809078 3.485131 3.016827 19 O 1.957871 1.433232 2.068645 2.418633 2.648112 20 O 1.251396 2.269255 2.581620 3.634722 3.871700 11 12 13 14 15 11 H 0.000000 12 C 2.168991 0.000000 13 H 2.533637 1.097256 0.000000 14 H 2.499130 1.095836 1.772185 0.000000 15 H 3.085608 1.094694 1.772393 1.772847 0.000000 16 O 3.188807 4.549286 5.083468 5.165053 4.866852 17 O 3.653602 4.451424 5.210572 5.006632 4.494295 18 H 4.143669 4.629816 5.312647 5.332771 4.496213 19 O 3.344686 2.996181 3.392863 3.985069 2.720710 20 O 4.377824 4.343962 4.564732 5.367387 4.098291 16 17 18 19 20 16 O 0.000000 17 O 1.450440 0.000000 18 H 1.931079 0.982298 0.000000 19 O 3.087879 2.831920 2.389685 0.000000 20 O 3.244695 3.207602 2.476901 1.432444 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641483 -1.556023 -1.014192 2 1 0 1.221279 -2.517554 -0.686384 3 1 0 1.457107 -1.449555 -2.087678 4 1 0 2.721974 -1.583878 -0.843752 5 6 0 1.013062 -0.403279 -0.271528 6 1 0 1.235212 0.806766 -0.850826 7 6 0 -0.502002 -0.115164 -0.498398 8 1 0 -0.704815 -0.436805 -1.531220 9 6 0 -1.489502 -0.750202 0.474366 10 1 0 -1.276360 -0.389444 1.484742 11 1 0 -1.301171 -1.832636 0.472261 12 6 0 -2.952832 -0.477632 0.097423 13 1 0 -3.181806 -0.846959 -0.910118 14 1 0 -3.627351 -0.979913 0.799985 15 1 0 -3.174352 0.594141 0.121654 16 8 0 1.501950 -0.413642 1.017656 17 8 0 0.985224 0.677465 1.821557 18 1 0 1.093749 1.460792 1.238865 19 8 0 -0.609075 1.312480 -0.431161 20 8 0 0.531311 1.797302 -1.149746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8328541 1.2112750 1.1398522 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 512.8121044188 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 = 512.8001303469 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 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) = -497.810888224 A.U. after 19 cycles NFock= 19 Conv=0.95D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.93046589D+02 **** Warning!!: The largest beta MO coefficient is 0.93161234D+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= 1.81D-01 9.98D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-02 2.54D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.61D-04 4.29D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-05 4.46D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-07 6.16D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.87D-09 6.26D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-11 5.38D-07. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.23D-13 4.36D-08. 15 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-14 5.39D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 6.85D-09. 8 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.52D-15 3.90D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-15 3.00D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.52D-15 4.55D-09. 6 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-15 3.21D-09. 6 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.71D-15 4.36D-09. 6 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 5.59D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 513 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 -- -19.36337 -19.33210 -19.31915 -19.30994 -10.38791 Alpha occ. eigenvalues -- -10.36809 -10.31287 -10.30210 -10.28512 -1.26439 Alpha occ. eigenvalues -- -1.22814 -1.05743 -0.99049 -0.89852 -0.86986 Alpha occ. eigenvalues -- -0.80051 -0.73526 -0.70314 -0.63775 -0.62926 Alpha occ. eigenvalues -- -0.59551 -0.57626 -0.55053 -0.53673 -0.53072 Alpha occ. eigenvalues -- -0.51763 -0.50685 -0.49902 -0.47758 -0.46851 Alpha occ. eigenvalues -- -0.46057 -0.44058 -0.43598 -0.41981 -0.39778 Alpha occ. eigenvalues -- -0.34695 -0.31245 Alpha virt. eigenvalues -- 0.02563 0.03303 0.03924 0.04125 0.05125 Alpha virt. eigenvalues -- 0.05486 0.05715 0.06169 0.06739 0.07452 Alpha virt. eigenvalues -- 0.07798 0.08182 0.09435 0.09924 0.10672 Alpha virt. eigenvalues -- 0.11178 0.11432 0.11741 0.12538 0.12841 Alpha virt. eigenvalues -- 0.13125 0.13526 0.14381 0.14618 0.14980 Alpha virt. eigenvalues -- 0.15274 0.15697 0.16728 0.16925 0.17182 Alpha virt. eigenvalues -- 0.17950 0.19195 0.19420 0.20335 0.20591 Alpha virt. eigenvalues -- 0.20717 0.21374 0.22050 0.22563 0.23070 Alpha virt. eigenvalues -- 0.23702 0.24013 0.24052 0.24382 0.24947 Alpha virt. eigenvalues -- 0.25883 0.26036 0.26628 0.27158 0.27595 Alpha virt. eigenvalues -- 0.27896 0.28531 0.28766 0.29039 0.29909 Alpha virt. eigenvalues -- 0.30108 0.31907 0.32228 0.32951 0.33300 Alpha virt. eigenvalues -- 0.33745 0.33981 0.34304 0.34666 0.34983 Alpha virt. eigenvalues -- 0.36121 0.36134 0.36891 0.37648 0.38262 Alpha virt. eigenvalues -- 0.38460 0.38622 0.39029 0.39399 0.39623 Alpha virt. eigenvalues -- 0.40686 0.40886 0.41065 0.41733 0.42010 Alpha virt. eigenvalues -- 0.42446 0.43107 0.43370 0.43873 0.44407 Alpha virt. eigenvalues -- 0.45385 0.45429 0.46089 0.46372 0.47537 Alpha virt. eigenvalues -- 0.48081 0.48626 0.48841 0.48921 0.49367 Alpha virt. eigenvalues -- 0.49914 0.50996 0.51452 0.51742 0.52348 Alpha virt. eigenvalues -- 0.52691 0.53032 0.54035 0.54291 0.54514 Alpha virt. eigenvalues -- 0.54928 0.56012 0.57027 0.57280 0.58466 Alpha virt. eigenvalues -- 0.58807 0.59208 0.59818 0.60434 0.60737 Alpha virt. eigenvalues -- 0.61101 0.62167 0.63590 0.64577 0.65099 Alpha virt. eigenvalues -- 0.65849 0.66553 0.67379 0.67851 0.68887 Alpha virt. eigenvalues -- 0.69475 0.70036 0.70476 0.72552 0.72918 Alpha virt. eigenvalues -- 0.73395 0.74283 0.75690 0.75932 0.76448 Alpha virt. eigenvalues -- 0.77260 0.77719 0.78601 0.78989 0.79568 Alpha virt. eigenvalues -- 0.80375 0.80866 0.81358 0.82187 0.82368 Alpha virt. eigenvalues -- 0.82748 0.83847 0.84881 0.85172 0.86027 Alpha virt. eigenvalues -- 0.86182 0.87008 0.87837 0.88919 0.89018 Alpha virt. eigenvalues -- 0.89386 0.90443 0.91580 0.92363 0.92476 Alpha virt. eigenvalues -- 0.92545 0.93932 0.94635 0.94870 0.95477 Alpha virt. eigenvalues -- 0.95912 0.96689 0.97278 0.98068 0.98363 Alpha virt. eigenvalues -- 0.99368 0.99788 1.00307 1.01057 1.01524 Alpha virt. eigenvalues -- 1.01641 1.02172 1.02685 1.03287 1.03722 Alpha virt. eigenvalues -- 1.05153 1.06213 1.07226 1.07912 1.08293 Alpha virt. eigenvalues -- 1.09233 1.09243 1.09889 1.09962 1.11014 Alpha virt. eigenvalues -- 1.11467 1.12351 1.13122 1.14242 1.14591 Alpha virt. eigenvalues -- 1.15269 1.15969 1.17062 1.17806 1.18032 Alpha virt. eigenvalues -- 1.19270 1.20062 1.20784 1.21378 1.22016 Alpha virt. eigenvalues -- 1.22907 1.23498 1.24567 1.25370 1.25825 Alpha virt. eigenvalues -- 1.26424 1.27213 1.27352 1.28000 1.29338 Alpha virt. eigenvalues -- 1.29388 1.31325 1.31699 1.32020 1.32913 Alpha virt. eigenvalues -- 1.34627 1.34997 1.36824 1.37134 1.38293 Alpha virt. eigenvalues -- 1.38331 1.38869 1.40730 1.41033 1.42659 Alpha virt. eigenvalues -- 1.43196 1.43606 1.44635 1.46282 1.47124 Alpha virt. eigenvalues -- 1.47347 1.48818 1.49098 1.49580 1.50449 Alpha virt. eigenvalues -- 1.52068 1.52193 1.52536 1.53162 1.53757 Alpha virt. eigenvalues -- 1.54681 1.55118 1.55892 1.56397 1.56803 Alpha virt. eigenvalues -- 1.57348 1.57947 1.58927 1.59594 1.60346 Alpha virt. eigenvalues -- 1.60917 1.61677 1.62474 1.62556 1.63020 Alpha virt. eigenvalues -- 1.63705 1.64964 1.65686 1.66299 1.67034 Alpha virt. eigenvalues -- 1.67747 1.69600 1.70266 1.70751 1.71299 Alpha virt. eigenvalues -- 1.71721 1.72397 1.72970 1.73913 1.75331 Alpha virt. eigenvalues -- 1.75770 1.76582 1.77343 1.79095 1.79464 Alpha virt. eigenvalues -- 1.80598 1.81532 1.82112 1.82625 1.84019 Alpha virt. eigenvalues -- 1.85018 1.85820 1.86743 1.88159 1.89068 Alpha virt. eigenvalues -- 1.89849 1.90855 1.91184 1.93390 1.94256 Alpha virt. eigenvalues -- 1.95525 1.96518 1.97367 1.99111 2.00206 Alpha virt. eigenvalues -- 2.01109 2.02383 2.03324 2.03811 2.05362 Alpha virt. eigenvalues -- 2.07020 2.07624 2.08703 2.09439 2.10364 Alpha virt. eigenvalues -- 2.10854 2.12192 2.13274 2.14044 2.14609 Alpha virt. eigenvalues -- 2.15289 2.16893 2.18505 2.18736 2.19890 Alpha virt. eigenvalues -- 2.20926 2.22339 2.23358 2.24213 2.26043 Alpha virt. eigenvalues -- 2.27587 2.27816 2.28705 2.29389 2.33309 Alpha virt. eigenvalues -- 2.34416 2.36099 2.36890 2.38979 2.39920 Alpha virt. eigenvalues -- 2.41338 2.42336 2.42977 2.44809 2.46023 Alpha virt. eigenvalues -- 2.47351 2.47704 2.49268 2.49683 2.51116 Alpha virt. eigenvalues -- 2.53766 2.57121 2.57674 2.58836 2.59193 Alpha virt. eigenvalues -- 2.61444 2.62426 2.63873 2.65403 2.67020 Alpha virt. eigenvalues -- 2.68284 2.70915 2.71830 2.73275 2.74225 Alpha virt. eigenvalues -- 2.75938 2.78720 2.80449 2.81684 2.86996 Alpha virt. eigenvalues -- 2.87639 2.88808 2.89760 2.91022 2.92905 Alpha virt. eigenvalues -- 2.93937 2.94701 2.97096 3.00344 3.02332 Alpha virt. eigenvalues -- 3.03593 3.04600 3.08948 3.09294 3.10906 Alpha virt. eigenvalues -- 3.12436 3.14981 3.18815 3.19043 3.20197 Alpha virt. eigenvalues -- 3.21791 3.22898 3.24402 3.25031 3.26043 Alpha virt. eigenvalues -- 3.28038 3.30423 3.31443 3.31895 3.34806 Alpha virt. eigenvalues -- 3.35605 3.36764 3.37165 3.39912 3.40776 Alpha virt. eigenvalues -- 3.41826 3.43468 3.44036 3.44262 3.46095 Alpha virt. eigenvalues -- 3.48538 3.50115 3.51185 3.51694 3.52696 Alpha virt. eigenvalues -- 3.53126 3.53817 3.56116 3.57782 3.59421 Alpha virt. eigenvalues -- 3.61552 3.62856 3.64226 3.66047 3.66446 Alpha virt. eigenvalues -- 3.67481 3.68632 3.70186 3.70496 3.72036 Alpha virt. eigenvalues -- 3.73394 3.74191 3.75293 3.77569 3.78348 Alpha virt. eigenvalues -- 3.79817 3.80275 3.80883 3.82380 3.83974 Alpha virt. eigenvalues -- 3.85133 3.87393 3.88884 3.91074 3.91204 Alpha virt. eigenvalues -- 3.92913 3.94531 3.95812 3.96460 3.98362 Alpha virt. eigenvalues -- 4.00309 4.01482 4.01887 4.02390 4.03540 Alpha virt. eigenvalues -- 4.05213 4.07090 4.07802 4.08258 4.11530 Alpha virt. eigenvalues -- 4.14223 4.14983 4.15682 4.17244 4.18530 Alpha virt. eigenvalues -- 4.20733 4.21964 4.23708 4.25139 4.27060 Alpha virt. eigenvalues -- 4.27545 4.28755 4.30445 4.31936 4.32323 Alpha virt. eigenvalues -- 4.33309 4.36722 4.38697 4.40452 4.41776 Alpha virt. eigenvalues -- 4.42924 4.45169 4.46086 4.47401 4.48486 Alpha virt. eigenvalues -- 4.51043 4.51460 4.52590 4.53919 4.55028 Alpha virt. eigenvalues -- 4.55752 4.56747 4.58231 4.60407 4.61009 Alpha virt. eigenvalues -- 4.62408 4.63459 4.64774 4.67044 4.67466 Alpha virt. eigenvalues -- 4.67780 4.71237 4.73511 4.74650 4.77997 Alpha virt. eigenvalues -- 4.78861 4.79412 4.80759 4.82466 4.84998 Alpha virt. eigenvalues -- 4.87646 4.87892 4.90720 4.92565 4.93963 Alpha virt. eigenvalues -- 4.95645 4.98029 4.98352 4.99157 5.00475 Alpha virt. eigenvalues -- 5.03091 5.04555 5.05726 5.07361 5.08308 Alpha virt. eigenvalues -- 5.09699 5.11229 5.13260 5.16770 5.17117 Alpha virt. eigenvalues -- 5.17278 5.18433 5.20002 5.21481 5.22454 Alpha virt. eigenvalues -- 5.24756 5.26417 5.29970 5.31971 5.34117 Alpha virt. eigenvalues -- 5.34404 5.36453 5.38842 5.40030 5.41774 Alpha virt. eigenvalues -- 5.45710 5.47522 5.48682 5.52070 5.54694 Alpha virt. eigenvalues -- 5.58479 5.61337 5.64497 5.66143 5.69067 Alpha virt. eigenvalues -- 5.70948 5.74820 5.80232 5.83635 5.84873 Alpha virt. eigenvalues -- 5.88961 5.89280 5.92152 5.94593 5.96089 Alpha virt. eigenvalues -- 5.99743 6.03026 6.04606 6.07743 6.12052 Alpha virt. eigenvalues -- 6.19844 6.21002 6.26835 6.30417 6.31823 Alpha virt. eigenvalues -- 6.35241 6.44390 6.47132 6.49326 6.51177 Alpha virt. eigenvalues -- 6.52012 6.53952 6.55446 6.57329 6.59957 Alpha virt. eigenvalues -- 6.63724 6.64164 6.65484 6.66023 6.68949 Alpha virt. eigenvalues -- 6.73218 6.73786 6.75241 6.76907 6.80433 Alpha virt. eigenvalues -- 6.88102 6.88585 6.91814 6.93739 6.94537 Alpha virt. eigenvalues -- 6.97340 6.97501 7.00616 7.03353 7.04870 Alpha virt. eigenvalues -- 7.07965 7.08768 7.10592 7.13873 7.18383 Alpha virt. eigenvalues -- 7.25090 7.29755 7.33384 7.36942 7.41181 Alpha virt. eigenvalues -- 7.47313 7.50522 7.58479 7.63585 7.69386 Alpha virt. eigenvalues -- 7.85956 7.90151 7.95168 8.11004 8.37252 Alpha virt. eigenvalues -- 8.42103 14.12020 15.00313 15.25572 15.44444 Alpha virt. eigenvalues -- 16.90860 17.19894 18.00342 18.23509 18.87952 Beta occ. eigenvalues -- -19.35938 -19.33189 -19.31822 -19.30006 -10.38143 Beta occ. eigenvalues -- -10.36770 -10.31312 -10.30199 -10.28502 -1.25781 Beta occ. eigenvalues -- -1.21779 -1.05188 -0.97392 -0.89023 -0.86524 Beta occ. eigenvalues -- -0.79591 -0.72743 -0.69984 -0.62620 -0.61564 Beta occ. eigenvalues -- -0.58356 -0.57093 -0.54339 -0.52999 -0.52558 Beta occ. eigenvalues -- -0.51350 -0.50248 -0.49195 -0.46862 -0.45969 Beta occ. eigenvalues -- -0.45185 -0.43594 -0.42831 -0.40918 -0.37842 Beta occ. eigenvalues -- -0.33174 Beta virt. eigenvalues -- -0.06019 0.02701 0.03347 0.03990 0.04239 Beta virt. eigenvalues -- 0.05245 0.05573 0.05737 0.06337 0.06836 Beta virt. eigenvalues -- 0.07630 0.07952 0.08247 0.09562 0.10032 Beta virt. eigenvalues -- 0.10937 0.11308 0.11483 0.11864 0.12772 Beta virt. eigenvalues -- 0.12975 0.13252 0.13661 0.14473 0.14717 Beta virt. eigenvalues -- 0.15039 0.15368 0.15780 0.16828 0.17020 Beta virt. eigenvalues -- 0.17223 0.18099 0.19304 0.19524 0.20617 Beta virt. eigenvalues -- 0.20776 0.20956 0.21641 0.22196 0.22725 Beta virt. eigenvalues -- 0.23227 0.23850 0.24139 0.24324 0.24630 Beta virt. eigenvalues -- 0.25056 0.26084 0.26171 0.26856 0.27476 Beta virt. eigenvalues -- 0.27648 0.28117 0.28938 0.29019 0.29312 Beta virt. eigenvalues -- 0.30038 0.30266 0.32011 0.32357 0.33129 Beta virt. eigenvalues -- 0.33449 0.33837 0.34140 0.34581 0.34890 Beta virt. eigenvalues -- 0.35164 0.36178 0.36274 0.36931 0.37754 Beta virt. eigenvalues -- 0.38441 0.38564 0.38823 0.39130 0.39462 Beta virt. eigenvalues -- 0.39672 0.40769 0.41038 0.41165 0.41901 Beta virt. eigenvalues -- 0.42251 0.42648 0.43233 0.43605 0.43961 Beta virt. eigenvalues -- 0.44481 0.45511 0.45574 0.46243 0.46576 Beta virt. eigenvalues -- 0.47790 0.48118 0.48723 0.48910 0.49042 Beta virt. eigenvalues -- 0.49453 0.49985 0.51084 0.51566 0.51841 Beta virt. eigenvalues -- 0.52449 0.52904 0.53108 0.54140 0.54358 Beta virt. eigenvalues -- 0.54609 0.55014 0.56107 0.57162 0.57477 Beta virt. eigenvalues -- 0.58567 0.58954 0.59274 0.59906 0.60602 Beta virt. eigenvalues -- 0.60827 0.61242 0.62219 0.63680 0.64749 Beta virt. eigenvalues -- 0.65186 0.66021 0.66612 0.67502 0.67921 Beta virt. eigenvalues -- 0.69010 0.69593 0.70175 0.70562 0.72593 Beta virt. eigenvalues -- 0.72979 0.73484 0.74368 0.75760 0.76117 Beta virt. eigenvalues -- 0.76558 0.77438 0.77805 0.78665 0.79104 Beta virt. eigenvalues -- 0.79729 0.80507 0.80967 0.81508 0.82279 Beta virt. eigenvalues -- 0.82422 0.82816 0.83969 0.84932 0.85280 Beta virt. eigenvalues -- 0.86094 0.86245 0.87077 0.87941 0.88986 Beta virt. eigenvalues -- 0.89149 0.89454 0.90603 0.91643 0.92450 Beta virt. eigenvalues -- 0.92555 0.92727 0.94034 0.94777 0.94925 Beta virt. eigenvalues -- 0.95596 0.95977 0.96819 0.97357 0.98190 Beta virt. eigenvalues -- 0.98460 0.99469 0.99862 1.00369 1.01232 Beta virt. eigenvalues -- 1.01650 1.01706 1.02306 1.02789 1.03533 Beta virt. eigenvalues -- 1.03794 1.05259 1.06312 1.07274 1.07954 Beta virt. eigenvalues -- 1.08388 1.09274 1.09349 1.09981 1.10076 Beta virt. eigenvalues -- 1.11081 1.11584 1.12440 1.13287 1.14284 Beta virt. eigenvalues -- 1.14689 1.15332 1.16027 1.17131 1.17901 Beta virt. eigenvalues -- 1.18095 1.19358 1.20108 1.20861 1.21517 Beta virt. eigenvalues -- 1.22164 1.22955 1.23571 1.24689 1.25534 Beta virt. eigenvalues -- 1.25869 1.26497 1.27261 1.27407 1.28049 Beta virt. eigenvalues -- 1.29425 1.29505 1.31467 1.31788 1.32119 Beta virt. eigenvalues -- 1.32957 1.34670 1.35034 1.36910 1.37208 Beta virt. eigenvalues -- 1.38365 1.38530 1.39015 1.40818 1.41112 Beta virt. eigenvalues -- 1.42900 1.43296 1.43667 1.44731 1.46398 Beta virt. eigenvalues -- 1.47304 1.47499 1.49001 1.49213 1.49884 Beta virt. eigenvalues -- 1.50528 1.52152 1.52357 1.52636 1.53271 Beta virt. eigenvalues -- 1.53834 1.54775 1.55226 1.56061 1.56481 Beta virt. eigenvalues -- 1.56881 1.57501 1.58050 1.59054 1.59724 Beta virt. eigenvalues -- 1.60534 1.61145 1.61770 1.62561 1.62743 Beta virt. eigenvalues -- 1.63193 1.63854 1.65075 1.65749 1.66432 Beta virt. eigenvalues -- 1.67173 1.67877 1.69851 1.70415 1.70878 Beta virt. eigenvalues -- 1.71400 1.71960 1.72541 1.73093 1.74100 Beta virt. eigenvalues -- 1.75457 1.75833 1.76670 1.77473 1.79231 Beta virt. eigenvalues -- 1.79722 1.80850 1.81823 1.82323 1.82733 Beta virt. eigenvalues -- 1.84174 1.85212 1.85930 1.87016 1.88267 Beta virt. eigenvalues -- 1.89146 1.90040 1.91044 1.91447 1.93496 Beta virt. eigenvalues -- 1.94476 1.95725 1.96790 1.97625 1.99358 Beta virt. eigenvalues -- 2.00381 2.01389 2.02516 2.03433 2.04115 Beta virt. eigenvalues -- 2.05538 2.07132 2.07743 2.08802 2.09574 Beta virt. eigenvalues -- 2.10580 2.11053 2.12268 2.13421 2.14177 Beta virt. eigenvalues -- 2.14771 2.15394 2.17160 2.18673 2.18991 Beta virt. eigenvalues -- 2.20011 2.21142 2.22565 2.23525 2.24616 Beta virt. eigenvalues -- 2.26345 2.27737 2.27990 2.28928 2.29667 Beta virt. eigenvalues -- 2.33567 2.34666 2.36298 2.37246 2.39184 Beta virt. eigenvalues -- 2.40082 2.41746 2.42640 2.43170 2.44972 Beta virt. eigenvalues -- 2.46370 2.47494 2.48068 2.49558 2.49960 Beta virt. eigenvalues -- 2.51450 2.54085 2.57483 2.58062 2.59176 Beta virt. eigenvalues -- 2.59519 2.61667 2.62795 2.64171 2.65604 Beta virt. eigenvalues -- 2.67224 2.68485 2.71248 2.71991 2.73505 Beta virt. eigenvalues -- 2.74519 2.76215 2.79028 2.80691 2.81923 Beta virt. eigenvalues -- 2.87163 2.87869 2.89058 2.90058 2.91327 Beta virt. eigenvalues -- 2.93365 2.94383 2.94953 2.97521 3.00905 Beta virt. eigenvalues -- 3.02547 3.03821 3.04836 3.09263 3.09522 Beta virt. eigenvalues -- 3.11124 3.12751 3.15317 3.19033 3.19282 Beta virt. eigenvalues -- 3.20446 3.22249 3.23049 3.24607 3.25283 Beta virt. eigenvalues -- 3.26295 3.28273 3.30632 3.31663 3.32450 Beta virt. eigenvalues -- 3.35109 3.36026 3.37074 3.37517 3.40162 Beta virt. eigenvalues -- 3.41009 3.41976 3.43625 3.44248 3.44576 Beta virt. eigenvalues -- 3.46509 3.48795 3.50333 3.51375 3.51838 Beta virt. eigenvalues -- 3.52955 3.53373 3.54093 3.56356 3.57980 Beta virt. eigenvalues -- 3.59619 3.61771 3.63027 3.64537 3.66280 Beta virt. eigenvalues -- 3.66827 3.67702 3.68892 3.70366 3.70697 Beta virt. eigenvalues -- 3.72189 3.73577 3.74531 3.75533 3.77813 Beta virt. eigenvalues -- 3.78529 3.80208 3.80705 3.81228 3.82512 Beta virt. eigenvalues -- 3.84366 3.85417 3.87801 3.89318 3.91570 Beta virt. eigenvalues -- 3.91835 3.93384 3.94801 3.96075 3.96616 Beta virt. eigenvalues -- 3.98599 4.00683 4.01899 4.02134 4.02670 Beta virt. eigenvalues -- 4.03616 4.05452 4.07529 4.08042 4.08546 Beta virt. eigenvalues -- 4.11742 4.14557 4.15246 4.15948 4.17591 Beta virt. eigenvalues -- 4.18886 4.21023 4.22243 4.23998 4.25505 Beta virt. eigenvalues -- 4.27536 4.27918 4.29043 4.30673 4.32190 Beta virt. eigenvalues -- 4.32620 4.33681 4.36948 4.39263 4.40701 Beta virt. eigenvalues -- 4.41911 4.43250 4.45385 4.46275 4.47771 Beta virt. eigenvalues -- 4.48709 4.51198 4.51886 4.52852 4.54222 Beta virt. eigenvalues -- 4.55422 4.55940 4.57146 4.58718 4.60593 Beta virt. eigenvalues -- 4.61111 4.62540 4.63973 4.64920 4.67325 Beta virt. eigenvalues -- 4.67759 4.68247 4.71302 4.73718 4.74891 Beta virt. eigenvalues -- 4.78209 4.79155 4.79623 4.80915 4.82503 Beta virt. eigenvalues -- 4.85277 4.87862 4.88147 4.90886 4.92796 Beta virt. eigenvalues -- 4.94219 4.95826 4.98163 4.98597 4.99342 Beta virt. eigenvalues -- 5.00657 5.03317 5.04625 5.05922 5.07610 Beta virt. eigenvalues -- 5.08429 5.09829 5.11430 5.13475 5.17062 Beta virt. eigenvalues -- 5.17199 5.17424 5.18628 5.20086 5.21681 Beta virt. eigenvalues -- 5.22728 5.24936 5.26620 5.30232 5.32281 Beta virt. eigenvalues -- 5.34303 5.34530 5.36787 5.38925 5.40226 Beta virt. eigenvalues -- 5.41886 5.45818 5.47695 5.48878 5.52249 Beta virt. eigenvalues -- 5.54792 5.58902 5.61694 5.64663 5.66341 Beta virt. eigenvalues -- 5.69408 5.71081 5.75077 5.80470 5.84403 Beta virt. eigenvalues -- 5.84937 5.89152 5.89583 5.92270 5.94658 Beta virt. eigenvalues -- 5.96138 5.99887 6.03481 6.04987 6.07989 Beta virt. eigenvalues -- 6.12619 6.20733 6.21426 6.27050 6.30985 Beta virt. eigenvalues -- 6.32370 6.35532 6.44649 6.47511 6.49467 Beta virt. eigenvalues -- 6.51438 6.52504 6.54251 6.55590 6.57424 Beta virt. eigenvalues -- 6.60930 6.64420 6.65424 6.66081 6.66572 Beta virt. eigenvalues -- 6.69677 6.73786 6.74168 6.76210 6.77310 Beta virt. eigenvalues -- 6.81227 6.88522 6.89073 6.92345 6.94690 Beta virt. eigenvalues -- 6.95140 6.97804 6.98503 7.01485 7.03752 Beta virt. eigenvalues -- 7.05544 7.08649 7.09459 7.12003 7.15031 Beta virt. eigenvalues -- 7.20515 7.26002 7.30763 7.34007 7.37980 Beta virt. eigenvalues -- 7.41618 7.48027 7.51867 7.59072 7.63870 Beta virt. eigenvalues -- 7.70958 7.86403 7.91019 7.96809 8.11206 Beta virt. eigenvalues -- 8.37664 8.42396 14.13234 15.00786 15.25682 Beta virt. eigenvalues -- 15.44711 16.91309 17.19930 18.00405 18.23818 Beta virt. eigenvalues -- 18.88242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.891953 0.475716 0.432222 0.401856 -0.717521 -0.186122 2 H 0.475716 0.430895 -0.027931 -0.009757 -0.091639 -0.008052 3 H 0.432222 -0.027931 0.392982 0.003792 -0.020549 -0.006350 4 H 0.401856 -0.009757 0.003792 0.381292 -0.054468 -0.019138 5 C -0.717521 -0.091639 -0.020549 -0.054468 6.993763 0.159871 6 H -0.186122 -0.008052 -0.006350 -0.019138 0.159871 0.545841 7 C -0.194033 -0.043562 -0.032399 0.013169 -0.347468 0.025728 8 H -0.020468 -0.003449 -0.008560 0.002627 -0.080303 -0.023939 9 C -0.060110 -0.006709 0.009002 0.001159 -0.005935 0.012405 10 H -0.014112 -0.000806 -0.000197 0.000247 -0.066024 0.005165 11 H -0.018754 -0.007614 0.003351 -0.001626 0.021735 0.004022 12 C 0.019996 0.004964 -0.000507 -0.000381 -0.031168 -0.001074 13 H 0.003478 0.000738 0.000074 0.000007 -0.002315 -0.000994 14 H -0.000242 0.000181 -0.000138 -0.000077 -0.000360 0.000629 15 H 0.001661 0.000284 0.000078 0.000046 0.003366 -0.000393 16 O 0.045978 -0.003086 -0.002435 0.019706 -0.411089 -0.005174 17 O 0.016419 -0.000747 0.003322 -0.005755 -0.064130 0.007997 18 H 0.015946 0.000612 0.001358 -0.000853 0.047124 -0.016123 19 O -0.012078 0.002104 -0.001145 -0.000449 0.012369 0.015203 20 O 0.012034 0.000015 -0.000583 0.001538 -0.121373 0.055941 7 8 9 10 11 12 1 C -0.194033 -0.020468 -0.060110 -0.014112 -0.018754 0.019996 2 H -0.043562 -0.003449 -0.006709 -0.000806 -0.007614 0.004964 3 H -0.032399 -0.008560 0.009002 -0.000197 0.003351 -0.000507 4 H 0.013169 0.002627 0.001159 0.000247 -0.001626 -0.000381 5 C -0.347468 -0.080303 -0.005935 -0.066024 0.021735 -0.031168 6 H 0.025728 -0.023939 0.012405 0.005165 0.004022 -0.001074 7 C 6.165111 0.261504 -0.200247 -0.037526 -0.009889 0.056949 8 H 0.261504 0.636851 -0.056536 -0.004600 -0.006123 -0.007634 9 C -0.200247 -0.056536 5.875034 0.422419 0.382159 -0.028938 10 H -0.037526 -0.004600 0.422419 0.494450 -0.039425 -0.028571 11 H -0.009889 -0.006123 0.382159 -0.039425 0.464026 -0.052234 12 C 0.056949 -0.007634 -0.028938 -0.028571 -0.052234 5.895051 13 H -0.015382 -0.007470 0.026286 0.004247 -0.006005 0.377686 14 H 0.022235 -0.005218 -0.052259 -0.006127 -0.007067 0.437265 15 H -0.023878 -0.001341 0.026196 -0.004892 0.003477 0.371596 16 O 0.027691 0.006584 0.093030 0.006424 0.014708 -0.005426 17 O -0.097360 0.007639 0.012815 -0.014437 -0.004972 0.006275 18 H -0.036361 0.000072 -0.000953 -0.006484 -0.000916 -0.000209 19 O -0.107051 -0.078471 0.073090 0.012877 -0.002863 0.012712 20 O -0.030574 0.009197 -0.012218 -0.004208 -0.001360 -0.005773 13 14 15 16 17 18 1 C 0.003478 -0.000242 0.001661 0.045978 0.016419 0.015946 2 H 0.000738 0.000181 0.000284 -0.003086 -0.000747 0.000612 3 H 0.000074 -0.000138 0.000078 -0.002435 0.003322 0.001358 4 H 0.000007 -0.000077 0.000046 0.019706 -0.005755 -0.000853 5 C -0.002315 -0.000360 0.003366 -0.411089 -0.064130 0.047124 6 H -0.000994 0.000629 -0.000393 -0.005174 0.007997 -0.016123 7 C -0.015382 0.022235 -0.023878 0.027691 -0.097360 -0.036361 8 H -0.007470 -0.005218 -0.001341 0.006584 0.007639 0.000072 9 C 0.026286 -0.052259 0.026196 0.093030 0.012815 -0.000953 10 H 0.004247 -0.006127 -0.004892 0.006424 -0.014437 -0.006484 11 H -0.006005 -0.007067 0.003477 0.014708 -0.004972 -0.000916 12 C 0.377686 0.437265 0.371596 -0.005426 0.006275 -0.000209 13 H 0.358814 -0.001956 0.006333 0.000154 0.000245 0.000188 14 H -0.001956 0.373140 -0.009084 -0.001098 -0.000091 -0.000030 15 H 0.006333 -0.009084 0.341825 0.000030 0.001036 -0.000090 16 O 0.000154 -0.001098 0.000030 8.882074 -0.176762 0.031227 17 O 0.000245 -0.000091 0.001036 -0.176762 8.490688 0.197599 18 H 0.000188 -0.000030 -0.000090 0.031227 0.197599 0.514450 19 O -0.003956 -0.000183 -0.000004 0.015964 -0.018552 0.002304 20 O 0.000238 -0.000350 -0.000367 0.012490 0.010957 0.004338 19 20 1 C -0.012078 0.012034 2 H 0.002104 0.000015 3 H -0.001145 -0.000583 4 H -0.000449 0.001538 5 C 0.012369 -0.121373 6 H 0.015203 0.055941 7 C -0.107051 -0.030574 8 H -0.078471 0.009197 9 C 0.073090 -0.012218 10 H 0.012877 -0.004208 11 H -0.002863 -0.001360 12 C 0.012712 -0.005773 13 H -0.003956 0.000238 14 H -0.000183 -0.000350 15 H -0.000004 -0.000367 16 O 0.015964 0.012490 17 O -0.018552 0.010957 18 H 0.002304 0.004338 19 O 8.800561 -0.212970 20 O -0.212970 8.817770 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018434 0.005549 -0.001463 0.006334 -0.087865 0.012823 2 H 0.005549 0.008258 0.003196 0.000179 -0.002477 -0.000369 3 H -0.001463 0.003196 -0.000944 -0.001032 0.002357 -0.000865 4 H 0.006334 0.000179 -0.001032 0.006885 -0.013981 0.002407 5 C -0.087865 -0.002477 0.002357 -0.013981 0.867360 -0.029657 6 H 0.012823 -0.000369 -0.000865 0.002407 -0.029657 -0.082185 7 C 0.003799 -0.000519 0.000559 0.000378 0.001168 0.019317 8 H 0.003974 0.000557 0.000084 -0.000112 -0.009930 -0.000640 9 C 0.000105 0.000994 -0.000775 -0.000058 0.000285 -0.005066 10 H -0.000183 0.000316 -0.000088 -0.000066 0.004628 -0.001230 11 H -0.002730 -0.000145 0.000409 -0.000302 -0.001747 -0.001770 12 C 0.000425 -0.000011 0.000069 0.000028 -0.001692 -0.000295 13 H -0.000048 -0.000023 0.000006 0.000005 0.000390 -0.000089 14 H 0.000179 0.000017 -0.000027 0.000015 -0.000433 0.000087 15 H 0.000134 0.000023 -0.000046 0.000011 -0.000534 0.000247 16 O 0.011299 0.001938 -0.000038 0.001546 -0.096808 0.004654 17 O 0.006898 0.000650 -0.000472 0.000510 -0.024521 0.003480 18 H -0.001424 -0.000093 0.000116 -0.000137 0.017678 -0.000316 19 O -0.001680 0.000115 -0.000202 -0.000139 0.011944 -0.002221 20 O 0.012880 0.000468 0.000042 0.001040 -0.127176 -0.019642 7 8 9 10 11 12 1 C 0.003799 0.003974 0.000105 -0.000183 -0.002730 0.000425 2 H -0.000519 0.000557 0.000994 0.000316 -0.000145 -0.000011 3 H 0.000559 0.000084 -0.000775 -0.000088 0.000409 0.000069 4 H 0.000378 -0.000112 -0.000058 -0.000066 -0.000302 0.000028 5 C 0.001168 -0.009930 0.000285 0.004628 -0.001747 -0.001692 6 H 0.019317 -0.000640 -0.005066 -0.001230 -0.001770 -0.000295 7 C 0.012826 0.000124 0.006379 0.009440 0.007926 -0.001326 8 H 0.000124 0.003415 0.000006 0.000126 -0.000495 -0.001073 9 C 0.006379 0.000006 0.010093 -0.007036 -0.010326 0.001967 10 H 0.009440 0.000126 -0.007036 -0.007676 0.001424 0.000031 11 H 0.007926 -0.000495 -0.010326 0.001424 0.012332 -0.002988 12 C -0.001326 -0.001073 0.001967 0.000031 -0.002988 0.010975 13 H 0.000610 0.000146 -0.001223 -0.000391 0.000206 0.000275 14 H -0.003302 -0.000325 0.002344 0.000198 -0.002039 0.001789 15 H -0.003049 0.000343 0.002333 0.000568 -0.000884 -0.001704 16 O -0.001138 0.001608 -0.000415 -0.000298 0.003747 0.000029 17 O 0.003635 0.000589 0.001065 -0.001570 -0.002625 0.000664 18 H -0.004216 -0.000344 0.000221 0.000211 0.000285 0.000049 19 O -0.001914 -0.005987 -0.000816 -0.000618 -0.000805 0.000410 20 O 0.001535 0.008938 0.002992 0.000777 -0.000840 -0.000364 13 14 15 16 17 18 1 C -0.000048 0.000179 0.000134 0.011299 0.006898 -0.001424 2 H -0.000023 0.000017 0.000023 0.001938 0.000650 -0.000093 3 H 0.000006 -0.000027 -0.000046 -0.000038 -0.000472 0.000116 4 H 0.000005 0.000015 0.000011 0.001546 0.000510 -0.000137 5 C 0.000390 -0.000433 -0.000534 -0.096808 -0.024521 0.017678 6 H -0.000089 0.000087 0.000247 0.004654 0.003480 -0.000316 7 C 0.000610 -0.003302 -0.003049 -0.001138 0.003635 -0.004216 8 H 0.000146 -0.000325 0.000343 0.001608 0.000589 -0.000344 9 C -0.001223 0.002344 0.002333 -0.000415 0.001065 0.000221 10 H -0.000391 0.000198 0.000568 -0.000298 -0.001570 0.000211 11 H 0.000206 -0.002039 -0.000884 0.003747 -0.002625 0.000285 12 C 0.000275 0.001789 -0.001704 0.000029 0.000664 0.000049 13 H 0.000679 -0.000374 0.000119 -0.000008 -0.000003 0.000020 14 H -0.000374 0.001899 -0.000076 -0.000159 0.000239 -0.000019 15 H 0.000119 -0.000076 0.000717 -0.000111 0.000218 -0.000036 16 O -0.000008 -0.000159 -0.000111 0.206679 -0.010461 -0.002695 17 O -0.000003 0.000239 0.000218 -0.010461 0.018216 -0.003242 18 H 0.000020 -0.000019 -0.000036 -0.002695 -0.003242 0.004696 19 O -0.000126 0.000577 0.001828 -0.000683 -0.003519 0.002538 20 O -0.000025 -0.000026 -0.000112 0.010333 0.005935 -0.006390 19 20 1 C -0.001680 0.012880 2 H 0.000115 0.000468 3 H -0.000202 0.000042 4 H -0.000139 0.001040 5 C 0.011944 -0.127176 6 H -0.002221 -0.019642 7 C -0.001914 0.001535 8 H -0.005987 0.008938 9 C -0.000816 0.002992 10 H -0.000618 0.000777 11 H -0.000805 -0.000840 12 C 0.000410 -0.000364 13 H -0.000126 -0.000025 14 H 0.000577 -0.000026 15 H 0.001828 -0.000112 16 O -0.000683 0.010333 17 O -0.003519 0.005935 18 H 0.002538 -0.006390 19 O 0.042022 -0.024590 20 O -0.024590 0.506900 Mulliken charges and spin densities: 1 2 1 C -1.093818 -0.012561 2 H 0.287844 0.018627 3 H 0.254614 0.000885 4 H 0.267066 0.003510 5 C 0.776113 0.508992 6 H 0.434558 -0.101331 7 C 0.603343 0.052234 8 H 0.379637 0.001002 9 C -0.509689 0.003069 10 H 0.281581 -0.001436 11 H 0.265368 -0.001368 12 C -1.020580 0.007258 13 H 0.259591 0.000145 14 H 0.250831 0.000565 15 H 0.284120 -0.000011 16 O -0.550991 0.129020 17 O -0.372188 -0.004313 18 H 0.246802 0.006903 19 O -0.509462 0.016135 20 O -0.534740 0.372676 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.284294 0.010461 5 C 0.776113 0.508992 7 C 0.982980 0.053236 9 C 0.037260 0.000265 12 C -0.226039 0.007957 16 O -0.550991 0.129020 17 O -0.125386 0.002590 19 O -0.509462 0.016135 20 O -0.100182 0.271345 APT charges: 1 1 C -2.463594 2 H 0.552840 3 H 0.614520 4 H 0.793899 5 C 0.601030 6 H 0.675859 7 C -0.278686 8 H 0.737810 9 C -0.691185 10 H 0.468553 11 H 0.554059 12 C -2.373198 13 H 0.643490 14 H 0.925895 15 H 0.507145 16 O -0.308262 17 O -0.669120 18 H 0.563444 19 O -0.224440 20 O -0.630060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.502334 5 C 0.601030 7 C 0.459125 9 C 0.331427 12 C -0.296668 16 O -0.308262 17 O -0.105676 19 O -0.224440 20 O 0.045799 Electronic spatial extent (au): = 1289.7439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0082 Y= -2.9287 Z= -0.9708 Tot= 3.0854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5152 YY= -56.3235 ZZ= -58.4346 XY= 0.9122 XZ= -3.1981 YZ= 5.0967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2426 YY= -0.5658 ZZ= -2.6768 XY= 0.9122 XZ= -3.1981 YZ= 5.0967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9861 YYY= 1.4143 ZZZ= -1.6952 XYY= 6.6294 XXY= 1.8310 XXZ= -2.3201 XZZ= -1.8433 YZZ= -0.9249 YYZ= 9.6753 XYZ= 4.1961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -851.4876 YYYY= -427.3994 ZZZZ= -366.3928 XXXY= -1.9012 XXXZ= -5.8273 YYYX= -1.8899 YYYZ= 14.0780 ZZZX= 0.7430 ZZZY= 2.7158 XXYY= -208.1340 XXZZ= -205.1323 YYZZ= -132.5770 XXYZ= 1.8144 YYXZ= 5.8960 ZZXY= 0.0639 N-N= 5.128001303469D+02 E-N=-2.191984001411D+03 KE= 4.946240709985D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.390 -4.527 103.919 -1.660 -3.300 94.712 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00812 -9.13254 -3.25872 -3.04629 2 H(1) 0.01390 62.14766 22.17583 20.73023 3 H(1) 0.00200 8.95416 3.19507 2.98679 4 H(1) 0.00349 15.61977 5.57352 5.21020 5 C(13) 0.05402 60.72553 21.66838 20.25586 6 H(1) -0.01303 -58.22888 -20.77751 -19.42306 7 C(13) -0.01473 -16.56220 -5.90981 -5.52456 8 H(1) 0.00089 3.97825 1.41954 1.32700 9 C(13) 0.00248 2.78292 0.99301 0.92828 10 H(1) -0.00019 -0.84631 -0.30198 -0.28230 11 H(1) 0.00050 2.25356 0.80413 0.75171 12 C(13) 0.00291 3.26671 1.16564 1.08966 13 H(1) 0.00002 0.07416 0.02646 0.02474 14 H(1) 0.00040 1.78716 0.63770 0.59613 15 H(1) -0.00008 -0.36101 -0.12882 -0.12042 16 O(17) 0.02061 -12.49547 -4.45870 -4.16804 17 O(17) 0.02379 -14.42409 -5.14687 -4.81136 18 H(1) 0.00153 6.82369 2.43486 2.27614 19 O(17) 0.04630 -28.06516 -10.01435 -9.36153 20 O(17) 0.03996 -24.22284 -8.64331 -8.07987 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.008704 0.017054 -0.008351 2 Atom -0.004619 0.008832 -0.004213 3 Atom -0.005901 0.000845 0.005055 4 Atom 0.003110 0.001283 -0.004393 5 Atom -0.057668 0.261765 -0.204097 6 Atom -0.063525 0.123878 -0.060354 7 Atom 0.046375 -0.001773 -0.044602 8 Atom 0.003026 -0.003652 0.000626 9 Atom 0.011055 -0.008541 -0.002514 10 Atom 0.002936 -0.004056 0.001121 11 Atom 0.002398 0.001196 -0.003594 12 Atom 0.010316 -0.004699 -0.005616 13 Atom 0.002672 -0.001462 -0.001210 14 Atom 0.001783 -0.000873 -0.000910 15 Atom 0.003308 -0.001106 -0.002203 16 Atom 0.120283 -0.009251 -0.111032 17 Atom 0.009528 0.000304 -0.009832 18 Atom -0.009200 0.002777 0.006422 19 Atom 0.028432 -0.097465 0.069033 20 Atom 0.247081 0.213223 -0.460304 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003637 -0.002251 0.002921 2 Atom -0.000807 -0.001044 0.002422 3 Atom -0.002000 -0.002732 0.008843 4 Atom -0.009103 -0.003157 0.002434 5 Atom 0.381819 -0.170777 -0.249427 6 Atom -0.053541 0.013138 -0.082861 7 Atom -0.056865 0.011553 -0.014542 8 Atom 0.002950 0.008359 0.003061 9 Atom 0.004456 -0.012634 -0.002828 10 Atom 0.000767 -0.004642 -0.000953 11 Atom 0.004999 -0.002174 -0.002684 12 Atom -0.001935 -0.000570 -0.000302 13 Atom 0.001407 0.001049 0.000216 14 Atom 0.000883 -0.001027 -0.000773 15 Atom -0.000087 -0.001109 -0.000298 16 Atom 0.400451 -0.378186 -0.294615 17 Atom 0.060071 0.059869 0.015801 18 Atom -0.001421 0.003015 0.006452 19 Atom -0.006421 0.202945 0.021003 20 Atom -1.059189 0.643172 -0.639757 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.450 -0.517 -0.484 0.7541 0.0297 0.6561 1 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 -0.6408 -0.1862 0.7448 Bcc 0.0179 2.409 0.859 0.803 -0.1443 0.9821 0.1214 Baa -0.0056 -2.962 -1.057 -0.988 0.7134 -0.0773 0.6965 2 H(1) Bbb -0.0038 -2.020 -0.721 -0.674 0.6972 0.1779 -0.6944 Bcc 0.0093 4.981 1.777 1.662 -0.0702 0.9810 0.1808 Baa -0.0066 -3.497 -1.248 -1.166 0.9438 -0.1151 0.3098 3 H(1) Bbb -0.0061 -3.256 -1.162 -1.086 0.2775 0.7849 -0.5540 Bcc 0.0127 6.753 2.410 2.253 -0.1794 0.6089 0.7727 Baa -0.0070 -3.739 -1.334 -1.247 0.6881 0.7040 0.1755 4 H(1) Bbb -0.0053 -2.819 -1.006 -0.940 0.0491 -0.2865 0.9568 Bcc 0.0123 6.559 2.340 2.188 0.7239 -0.6498 -0.2317 Baa -0.3169 -42.523 -15.173 -14.184 0.6450 -0.0990 0.7577 5 C(13) Bbb -0.3091 -41.479 -14.801 -13.836 -0.5582 0.6161 0.5557 Bcc 0.6260 84.002 29.974 28.020 0.5219 0.7814 -0.3422 Baa -0.0946 -50.490 -18.016 -16.842 0.3384 0.4050 0.8494 6 H(1) Bbb -0.0739 -39.447 -14.076 -13.158 0.9126 0.0789 -0.4012 Bcc 0.1686 89.937 32.092 30.000 -0.2295 0.9109 -0.3429 Baa -0.0500 -6.715 -2.396 -2.240 0.1656 0.4582 0.8733 7 C(13) Bbb -0.0364 -4.884 -1.743 -1.629 0.5438 0.6963 -0.4684 Bcc 0.0864 11.599 4.139 3.869 0.8227 -0.5524 0.1338 Baa -0.0067 -3.571 -1.274 -1.191 -0.6069 -0.1886 0.7721 8 H(1) Bbb -0.0048 -2.543 -0.907 -0.848 -0.3282 0.9442 -0.0273 Bcc 0.0115 6.113 2.181 2.039 0.7239 0.2699 0.6349 Baa -0.0101 -1.356 -0.484 -0.452 0.4628 0.2301 0.8561 9 C(13) Bbb -0.0095 -1.274 -0.455 -0.425 -0.2740 0.9556 -0.1087 Bcc 0.0196 2.630 0.938 0.877 0.8431 0.1843 -0.5052 Baa -0.0042 -2.256 -0.805 -0.752 0.0190 0.9813 0.1914 10 H(1) Bbb -0.0027 -1.420 -0.507 -0.474 0.6431 -0.1586 0.7492 Bcc 0.0069 3.676 1.312 1.226 0.7656 0.1089 -0.6341 Baa -0.0048 -2.560 -0.913 -0.854 -0.0195 0.4221 0.9063 11 H(1) Bbb -0.0031 -1.629 -0.581 -0.543 0.7068 -0.6353 0.3111 Bcc 0.0078 4.188 1.494 1.397 0.7071 0.6467 -0.2860 Baa -0.0058 -0.778 -0.278 -0.259 0.0796 0.3931 0.9160 12 C(13) Bbb -0.0048 -0.642 -0.229 -0.214 0.1017 0.9110 -0.3998 Bcc 0.0106 1.419 0.507 0.473 0.9916 -0.1250 -0.0325 Baa -0.0019 -1.023 -0.365 -0.341 -0.3299 0.9207 0.2083 13 H(1) Bbb -0.0014 -0.767 -0.274 -0.256 -0.1506 -0.2691 0.9512 Bcc 0.0034 1.790 0.639 0.597 0.9319 0.2825 0.2275 Baa -0.0017 -0.892 -0.318 -0.297 0.0516 0.6647 0.7453 14 H(1) Bbb -0.0008 -0.435 -0.155 -0.145 -0.4576 0.6790 -0.5740 Bcc 0.0025 1.326 0.473 0.442 0.8876 0.3115 -0.3392 Baa -0.0025 -1.327 -0.473 -0.443 0.1866 0.2181 0.9579 15 H(1) Bbb -0.0010 -0.553 -0.197 -0.185 -0.0355 0.9759 -0.2153 Bcc 0.0035 1.880 0.671 0.627 0.9818 -0.0061 -0.1899 Baa -0.3909 28.284 10.092 9.434 0.6045 -0.0195 0.7964 16 O(17) Bbb -0.3422 24.760 8.835 8.259 -0.4335 0.8306 0.3494 Bcc 0.7331 -53.044 -18.927 -17.693 0.6683 0.5565 -0.4937 Baa -0.0748 5.409 1.930 1.804 0.7078 -0.4522 -0.5427 17 O(17) Bbb -0.0205 1.481 0.528 0.494 -0.0679 0.7211 -0.6895 Bcc 0.0952 -6.890 -2.458 -2.298 0.7031 0.5249 0.4797 Baa -0.0104 -5.530 -1.973 -1.845 0.9396 0.2273 -0.2561 18 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 -0.3336 0.7762 -0.5350 Bcc 0.0114 6.095 2.175 2.033 0.0772 0.5881 0.8051 Baa -0.1609 11.640 4.153 3.883 0.7052 0.2863 -0.6487 19 O(17) Bbb -0.0922 6.671 2.380 2.225 -0.2334 0.9576 0.1690 Bcc 0.2531 -18.311 -6.534 -6.108 0.6695 0.0322 0.7421 Baa -0.8468 61.277 21.865 20.440 -0.0988 0.4399 0.8926 20 O(17) Bbb -0.8281 59.917 21.380 19.986 0.7487 0.6237 -0.2245 Bcc 1.6749 -121.194 -43.245 -40.426 0.6555 -0.6461 0.3910 --------------------------------------------------------------------------------- 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 -0.000284357 0.000733174 -0.000379717 2 1 0.000799351 0.004213378 -0.000633009 3 1 0.000317204 0.000062722 0.003971086 4 1 -0.004002046 0.000600434 -0.000259008 5 6 -0.001150986 -0.005558338 0.009517690 6 1 -0.006842821 0.010161317 -0.003359560 7 6 0.001231379 0.008711840 0.000130118 8 1 0.000479571 0.000510265 0.002770237 9 6 0.000715318 -0.000376837 -0.001026704 10 1 -0.000581161 -0.000807951 -0.003466945 11 1 -0.000441459 0.003969474 -0.000218851 12 6 0.000891036 -0.000147185 0.000063368 13 1 0.001383561 0.001303106 0.003614260 14 1 0.002916883 0.001878119 -0.002581498 15 1 0.001283199 -0.003739992 -0.000054185 16 8 -0.008202553 0.012768829 -0.001394049 17 8 0.006534307 -0.003531300 -0.016057199 18 1 -0.001342183 -0.009698379 0.006185089 19 8 0.011370603 -0.004684055 -0.007848029 20 8 -0.005074846 -0.016368618 0.011026905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016368618 RMS 0.005494953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017271967 RMS 0.003711988 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08193 0.00124 0.00188 0.00233 0.00424 Eigenvalues --- 0.00705 0.00951 0.01767 0.02304 0.03017 Eigenvalues --- 0.03326 0.03628 0.03789 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04823 0.05906 0.06944 Eigenvalues --- 0.07323 0.09176 0.10231 0.11803 0.12079 Eigenvalues --- 0.12171 0.12744 0.13690 0.14122 0.14729 Eigenvalues --- 0.15920 0.17150 0.18671 0.20042 0.20425 Eigenvalues --- 0.23435 0.24747 0.27449 0.28087 0.29017 Eigenvalues --- 0.29813 0.29943 0.32247 0.32285 0.32446 Eigenvalues --- 0.32694 0.32992 0.33115 0.33447 0.33607 Eigenvalues --- 0.33740 0.33911 0.45713 0.47094 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73277 0.59968 0.14138 0.11272 -0.10576 A13 R6 A35 D5 D2 1 0.08049 -0.06613 0.05983 -0.05966 -0.05556 RFO step: Lambda0=7.761155100D-04 Lambda=-4.48845579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02926327 RMS(Int)= 0.00046659 Iteration 2 RMS(Cart)= 0.00047677 RMS(Int)= 0.00005651 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07747 -0.00418 0.00000 -0.01222 -0.01222 2.06525 R2 2.06811 -0.00394 0.00000 -0.01175 -0.01175 2.05636 R3 2.06775 -0.00401 0.00000 -0.01168 -0.01168 2.05607 R4 2.85047 -0.00694 0.00000 -0.01780 -0.01780 2.83267 R5 2.56971 -0.00102 0.00000 -0.07668 -0.07668 2.49303 R6 2.94573 -0.00824 0.00000 -0.01099 -0.01090 2.93483 R7 2.60557 -0.01160 0.00000 -0.02151 -0.02151 2.58407 R8 2.36480 -0.01249 0.00000 0.03936 0.03932 2.40412 R9 2.07982 -0.00284 0.00000 -0.00695 -0.00695 2.07287 R10 2.88126 -0.00719 0.00000 -0.02211 -0.02211 2.85915 R11 2.70842 -0.01016 0.00000 -0.03774 -0.03779 2.67062 R12 2.06701 -0.00358 0.00000 -0.00993 -0.00993 2.05708 R13 2.07624 -0.00399 0.00000 -0.01177 -0.01177 2.06447 R14 2.90165 -0.00656 0.00000 -0.02081 -0.02081 2.88083 R15 2.07351 -0.00405 0.00000 -0.01159 -0.01159 2.06192 R16 2.07083 -0.00431 0.00000 -0.01261 -0.01261 2.05822 R17 2.06867 -0.00393 0.00000 -0.01096 -0.01096 2.05771 R18 2.74093 -0.01727 0.00000 -0.06685 -0.06685 2.67409 R19 1.85627 -0.01155 0.00000 -0.02572 -0.02572 1.83055 R20 2.70693 -0.01386 0.00000 -0.07530 -0.07531 2.63162 A1 1.88934 0.00082 0.00000 0.00283 0.00281 1.89215 A2 1.88465 0.00097 0.00000 0.00447 0.00446 1.88911 A3 1.94159 -0.00143 0.00000 -0.00852 -0.00854 1.93305 A4 1.89824 0.00061 0.00000 0.00388 0.00388 1.90213 A5 1.91602 -0.00043 0.00000 -0.00118 -0.00118 1.91484 A6 1.93281 -0.00045 0.00000 -0.00106 -0.00106 1.93174 A7 1.98475 0.00094 0.00000 -0.00063 -0.00061 1.98413 A8 2.06521 0.00001 0.00000 -0.01763 -0.01776 2.04745 A9 1.88271 -0.00040 0.00000 0.00319 0.00314 1.88586 A10 1.50305 -0.00191 0.00000 0.00216 0.00221 1.50527 A11 1.92525 0.00034 0.00000 0.01386 0.01374 1.93899 A12 2.07384 0.00095 0.00000 0.00185 0.00182 2.07566 A13 2.36631 -0.00203 0.00000 -0.01528 -0.01531 2.35100 A14 1.83555 0.00048 0.00000 -0.00524 -0.00525 1.83029 A15 2.04840 -0.00189 0.00000 -0.00967 -0.00980 2.03861 A16 1.82337 0.00067 0.00000 -0.00051 -0.00039 1.82298 A17 1.93654 0.00044 0.00000 -0.00173 -0.00181 1.93473 A18 1.89796 -0.00019 0.00000 0.00593 0.00583 1.90379 A19 1.91406 0.00056 0.00000 0.01178 0.01183 1.92589 A20 1.90261 0.00030 0.00000 -0.00062 -0.00062 1.90199 A21 1.87349 0.00030 0.00000 -0.00066 -0.00066 1.87284 A22 1.96782 -0.00156 0.00000 -0.00427 -0.00427 1.96355 A23 1.86847 -0.00010 0.00000 0.00078 0.00077 1.86925 A24 1.93255 0.00054 0.00000 0.00133 0.00132 1.93387 A25 1.91535 0.00058 0.00000 0.00364 0.00363 1.91898 A26 1.94393 -0.00060 0.00000 -0.00381 -0.00382 1.94012 A27 1.92608 -0.00021 0.00000 0.00368 0.00368 1.92976 A28 1.94036 -0.00052 0.00000 -0.00339 -0.00339 1.93697 A29 1.88176 0.00049 0.00000 0.00220 0.00220 1.88396 A30 1.88351 0.00048 0.00000 0.00042 0.00040 1.88391 A31 1.88600 0.00044 0.00000 0.00113 0.00113 1.88713 A32 1.96736 -0.00290 0.00000 -0.00534 -0.00534 1.96202 A33 1.80467 -0.00136 0.00000 0.00707 0.00707 1.81175 A34 1.82774 0.00030 0.00000 0.00233 0.00213 1.82987 A35 1.63091 0.00285 0.00000 0.00545 0.00533 1.63624 D1 -2.86989 0.00093 0.00000 0.01544 0.01538 -2.85450 D2 -1.14565 -0.00088 0.00000 0.00846 0.00847 -1.13718 D3 1.27209 0.00016 0.00000 -0.00420 -0.00416 1.26793 D4 -0.77907 0.00076 0.00000 0.01277 0.01272 -0.76635 D5 0.94517 -0.00106 0.00000 0.00579 0.00580 0.95097 D6 -2.92028 -0.00001 0.00000 -0.00687 -0.00683 -2.92710 D7 1.31726 0.00095 0.00000 0.01616 0.01611 1.33337 D8 3.04150 -0.00086 0.00000 0.00918 0.00919 3.05069 D9 -0.82395 0.00019 0.00000 -0.00347 -0.00344 -0.82739 D10 2.31562 -0.00054 0.00000 -0.03476 -0.03469 2.28093 D11 0.23311 0.00018 0.00000 -0.01618 -0.01600 0.21711 D12 -1.84991 -0.00015 0.00000 -0.02081 -0.02073 -1.87064 D13 -0.53061 0.00040 0.00000 0.00852 0.00853 -0.52208 D14 1.63165 0.00008 0.00000 -0.00448 -0.00446 1.62719 D15 -2.52807 0.00014 0.00000 0.00426 0.00434 -2.52373 D16 1.47521 0.00040 0.00000 0.00592 0.00601 1.48122 D17 -2.64572 0.00009 0.00000 -0.00708 -0.00698 -2.65270 D18 -0.52226 0.00015 0.00000 0.00166 0.00182 -0.52043 D19 -2.86920 -0.00015 0.00000 0.02334 0.02335 -2.84585 D20 -0.70695 -0.00047 0.00000 0.01034 0.01036 -0.69659 D21 1.41652 -0.00041 0.00000 0.01908 0.01916 1.43568 D22 3.11877 0.00065 0.00000 -0.00014 -0.00004 3.11873 D23 0.94151 -0.00047 0.00000 -0.01051 -0.01052 0.93099 D24 -0.75084 0.00125 0.00000 -0.02228 -0.02236 -0.77320 D25 0.17613 -0.00015 0.00000 0.02058 0.02064 0.19677 D26 1.05710 0.00030 0.00000 0.01444 0.01445 1.07155 D27 -0.96108 0.00010 0.00000 0.01420 0.01421 -0.94687 D28 -3.07247 0.00014 0.00000 0.01275 0.01276 -3.05972 D29 -3.11577 -0.00012 0.00000 -0.00141 -0.00140 -3.11717 D30 1.14924 -0.00031 0.00000 -0.00166 -0.00164 1.14761 D31 -0.96215 -0.00028 0.00000 -0.00311 -0.00309 -0.96524 D32 -1.01869 0.00028 0.00000 0.01254 0.01251 -1.00618 D33 -3.03686 0.00009 0.00000 0.01230 0.01227 -3.02459 D34 1.13493 0.00012 0.00000 0.01084 0.01082 1.14575 D35 0.72380 0.00052 0.00000 0.00929 0.00941 0.73321 D36 -1.22920 -0.00026 0.00000 0.01302 0.01314 -1.21606 D37 2.93356 -0.00102 0.00000 0.00415 0.00422 2.93778 D38 1.01725 -0.00005 0.00000 -0.00143 -0.00143 1.01582 D39 3.10671 0.00003 0.00000 0.00129 0.00128 3.10800 D40 -1.08402 0.00010 0.00000 0.00293 0.00292 -1.08110 D41 -3.12903 -0.00037 0.00000 -0.00432 -0.00432 -3.13335 D42 -1.03958 -0.00029 0.00000 -0.00160 -0.00160 -1.04118 D43 1.05288 -0.00022 0.00000 0.00004 0.00003 1.05292 D44 -1.07010 0.00019 0.00000 -0.00031 -0.00030 -1.07040 D45 1.01936 0.00027 0.00000 0.00241 0.00241 1.02177 D46 3.11181 0.00034 0.00000 0.00405 0.00405 3.11586 D47 -0.82180 0.00070 0.00000 -0.05166 -0.05166 -0.87346 D48 -0.52678 -0.00050 0.00000 -0.01523 -0.01521 -0.54199 Item Value Threshold Converged? Maximum Force 0.017272 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 0.119111 0.001800 NO RMS Displacement 0.029290 0.001200 NO Predicted change in Energy=-1.906166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610102 -1.539578 -1.005712 2 1 0 1.170704 -2.485143 -0.678246 3 1 0 1.425618 -1.425908 -2.072096 4 1 0 2.683686 -1.585852 -0.835205 5 6 0 1.005203 -0.387035 -0.262277 6 1 0 1.225496 0.783567 -0.829374 7 6 0 -0.503439 -0.101569 -0.495647 8 1 0 -0.697453 -0.435071 -1.522465 9 6 0 -1.476233 -0.740598 0.471032 10 1 0 -1.272879 -0.370497 1.474345 11 1 0 -1.271115 -1.813625 0.476752 12 6 0 -2.930065 -0.491002 0.086208 13 1 0 -3.142491 -0.867339 -0.915686 14 1 0 -3.601522 -0.992025 0.782192 15 1 0 -3.159942 0.573256 0.100464 16 8 0 1.483373 -0.411185 1.018594 17 8 0 0.990865 0.661765 1.798740 18 1 0 1.156780 1.442195 1.249421 19 8 0 -0.608640 1.306629 -0.439656 20 8 0 0.495036 1.775276 -1.147878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092885 0.000000 3 H 1.088178 1.769118 0.000000 4 H 1.088024 1.767053 1.771502 0.000000 5 C 1.498984 2.145338 2.128720 2.140727 0.000000 6 H 2.361360 3.272660 2.542870 2.782175 1.319257 7 C 2.606740 2.918479 2.821405 3.532161 1.553046 8 H 2.609938 2.899225 2.406508 3.637131 2.118824 9 C 3.513490 3.372025 3.918915 4.441356 2.611566 10 H 3.978569 3.882843 4.579631 4.739780 2.864575 11 H 3.251802 2.783422 3.730861 4.172957 2.786207 12 C 4.785908 4.623558 4.950181 5.793263 3.952036 13 H 4.800744 4.612734 4.745197 5.870867 4.226227 14 H 5.536916 5.209263 5.797185 6.517089 4.762231 15 H 5.333011 5.358608 5.453809 6.299620 4.289775 16 O 2.321023 2.697838 3.253516 2.501433 1.367429 17 O 3.618607 4.008844 4.419362 3.854231 2.312570 18 H 3.765912 4.374937 4.396676 3.980726 2.377875 19 O 3.652962 4.195298 3.777542 4.400264 2.346158 20 O 3.500263 4.339153 3.459442 4.023075 2.391683 6 7 8 9 10 6 H 0.000000 7 C 1.970801 0.000000 8 H 2.379745 1.096914 0.000000 9 C 3.363552 1.512996 2.161916 0.000000 10 H 3.588992 2.131954 3.052238 1.088561 0.000000 11 H 3.832029 2.113297 2.495270 1.092471 1.754370 12 C 4.442016 2.525614 2.752365 1.524472 2.165113 13 H 4.670359 2.779826 2.556022 2.171512 3.074825 14 H 5.389803 3.467550 3.749035 2.162611 2.507579 15 H 4.487861 2.804950 3.116805 2.167581 2.517782 16 O 2.215608 2.517183 3.348664 3.027806 2.793974 17 O 2.641377 2.842505 3.883796 3.133050 2.509050 18 H 2.181719 2.860908 3.826964 3.507596 3.039685 19 O 1.946672 1.413232 2.052774 2.402751 2.630089 20 O 1.272204 2.223714 2.539287 3.582792 3.821769 11 12 13 14 15 11 H 0.000000 12 C 2.157306 0.000000 13 H 2.517219 1.091121 0.000000 14 H 2.489803 1.089162 1.763250 0.000000 15 H 3.066995 1.088895 1.763003 1.763477 0.000000 16 O 3.138094 4.511557 5.034693 5.123419 4.834507 17 O 3.604408 4.431177 5.175992 4.985820 4.485663 18 H 4.134254 4.668256 5.339041 5.365181 4.550741 19 O 3.318835 2.982788 3.372408 3.966619 2.709004 20 O 4.317282 4.288391 4.502103 5.307063 4.045006 16 17 18 19 20 16 O 0.000000 17 O 1.415067 0.000000 18 H 1.896038 0.968685 0.000000 19 O 3.074720 2.825719 2.447053 0.000000 20 O 3.232804 3.188779 2.509160 1.392591 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596909 -1.510467 -1.072762 2 1 0 1.158050 -2.464714 -0.770747 3 1 0 1.399762 -1.361573 -2.132523 4 1 0 2.672328 -1.565826 -0.917173 5 6 0 1.005484 -0.380702 -0.284853 6 1 0 1.223150 0.806981 -0.816330 7 6 0 -0.504838 -0.082789 -0.490106 8 1 0 -0.712692 -0.382084 -1.524726 9 6 0 -1.468055 -0.749675 0.467303 10 1 0 -1.251013 -0.413069 1.479505 11 1 0 -1.266878 -1.822997 0.435636 12 6 0 -2.925565 -0.482872 0.108843 13 1 0 -3.151683 -0.825727 -0.902031 14 1 0 -3.590282 -1.004025 0.796465 15 1 0 -3.151286 0.581118 0.160497 16 8 0 1.499261 -0.448072 0.988531 17 8 0 1.020372 0.600575 1.809151 18 1 0 1.182431 1.397898 1.283446 19 8 0 -0.604100 1.323186 -0.387121 20 8 0 0.492530 1.810942 -1.093383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8668552 1.2347286 1.1607703 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 518.0699913373 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 = 518.0579143112 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.015927 -0.006682 0.000993 Ang= -1.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -497.812666742 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 -0.000093880 -0.000135350 -0.000123965 2 1 -0.000029071 -0.000038936 -0.000035244 3 1 0.000038024 0.000004322 -0.000034469 4 1 0.000006334 -0.000019399 0.000049514 5 6 0.000093326 -0.000069882 -0.000663248 6 1 0.000238684 -0.000018238 0.000411702 7 6 -0.000052092 -0.001282346 0.000185756 8 1 -0.000015594 0.000013693 0.000080570 9 6 -0.000102756 -0.000082796 0.000036455 10 1 -0.000019690 0.000045011 0.000000297 11 1 0.000059146 0.000017087 0.000028201 12 6 -0.000087042 -0.000047068 0.000015137 13 1 0.000002124 0.000008528 -0.000023541 14 1 -0.000032978 0.000007168 0.000013342 15 1 -0.000014488 0.000026661 -0.000015258 16 8 0.000625619 -0.001632935 -0.000327585 17 8 -0.000721287 0.000991498 0.001142277 18 1 0.000087675 0.000581750 -0.000162920 19 8 -0.000282426 0.000355875 0.000585131 20 8 0.000300370 0.001275356 -0.001162151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632935 RMS 0.000454999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952169 RMS 0.000285774 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.08484 0.00106 0.00177 0.00229 0.00364 Eigenvalues --- 0.00712 0.00952 0.01746 0.02304 0.03009 Eigenvalues --- 0.03329 0.03641 0.03789 0.04321 0.04366 Eigenvalues --- 0.04498 0.04548 0.04823 0.05910 0.06944 Eigenvalues --- 0.07324 0.09177 0.10236 0.11814 0.12079 Eigenvalues --- 0.12173 0.12743 0.13693 0.14123 0.14729 Eigenvalues --- 0.15920 0.17257 0.18695 0.20057 0.20667 Eigenvalues --- 0.23424 0.25133 0.27465 0.28115 0.29065 Eigenvalues --- 0.29885 0.30719 0.32259 0.32296 0.32461 Eigenvalues --- 0.32705 0.32992 0.33114 0.33448 0.33610 Eigenvalues --- 0.33771 0.33926 0.45775 0.47391 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73212 0.59538 0.14166 0.11696 -0.10720 A13 R6 A35 D5 D2 1 0.07916 -0.06732 0.06503 -0.06254 -0.05888 RFO step: Lambda0=4.178026918D-07 Lambda=-7.32856538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02390116 RMS(Int)= 0.00034685 Iteration 2 RMS(Cart)= 0.00038202 RMS(Int)= 0.00003743 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06525 0.00003 0.00000 0.00017 0.00017 2.06542 R2 2.05636 0.00003 0.00000 0.00016 0.00016 2.05652 R3 2.05607 0.00001 0.00000 -0.00011 -0.00011 2.05596 R4 2.83267 0.00019 0.00000 0.00060 0.00060 2.83327 R5 2.49303 0.00063 0.00000 0.01212 0.01208 2.50511 R6 2.93483 -0.00004 0.00000 -0.00038 -0.00039 2.93445 R7 2.58407 0.00061 0.00000 0.00163 0.00163 2.58569 R8 2.40412 0.00076 0.00000 -0.00492 -0.00494 2.39918 R9 2.07287 -0.00008 0.00000 -0.00041 -0.00041 2.07245 R10 2.85915 0.00017 0.00000 0.00031 0.00031 2.85945 R11 2.67062 0.00092 0.00000 0.00324 0.00328 2.67390 R12 2.05708 0.00001 0.00000 -0.00017 -0.00017 2.05691 R13 2.06447 -0.00001 0.00000 -0.00008 -0.00008 2.06439 R14 2.88083 0.00013 0.00000 0.00017 0.00017 2.88100 R15 2.06192 0.00002 0.00000 0.00001 0.00001 2.06193 R16 2.05822 0.00003 0.00000 0.00000 0.00000 2.05822 R17 2.05771 0.00003 0.00000 0.00017 0.00017 2.05789 R18 2.67409 0.00195 0.00000 0.00833 0.00833 2.68242 R19 1.83055 0.00057 0.00000 0.00069 0.00069 1.83124 R20 2.63162 0.00093 0.00000 0.00284 0.00286 2.63448 A1 1.89215 -0.00003 0.00000 -0.00078 -0.00078 1.89136 A2 1.88911 -0.00001 0.00000 0.00060 0.00060 1.88970 A3 1.93305 0.00004 0.00000 -0.00007 -0.00007 1.93299 A4 1.90213 0.00000 0.00000 0.00056 0.00056 1.90269 A5 1.91484 0.00003 0.00000 -0.00056 -0.00056 1.91428 A6 1.93174 -0.00003 0.00000 0.00026 0.00026 1.93200 A7 1.98413 -0.00002 0.00000 -0.00161 -0.00159 1.98254 A8 2.04745 -0.00008 0.00000 -0.00357 -0.00352 2.04392 A9 1.88586 0.00019 0.00000 0.00112 0.00108 1.88694 A10 1.50527 0.00017 0.00000 0.00021 0.00012 1.50538 A11 1.93899 -0.00005 0.00000 0.00602 0.00606 1.94505 A12 2.07566 -0.00022 0.00000 -0.00159 -0.00159 2.07407 A13 2.35100 0.00027 0.00000 0.00093 0.00069 2.35169 A14 1.83029 0.00003 0.00000 -0.00063 -0.00065 1.82964 A15 2.03861 0.00010 0.00000 0.00216 0.00221 2.04082 A16 1.82298 -0.00016 0.00000 0.00005 -0.00001 1.82296 A17 1.93473 -0.00007 0.00000 -0.00068 -0.00070 1.93403 A18 1.90379 -0.00001 0.00000 -0.00109 -0.00107 1.90272 A19 1.92589 0.00009 0.00000 0.00004 0.00005 1.92594 A20 1.90199 -0.00002 0.00000 -0.00074 -0.00074 1.90125 A21 1.87284 -0.00003 0.00000 0.00052 0.00052 1.87336 A22 1.96355 0.00004 0.00000 -0.00053 -0.00053 1.96302 A23 1.86925 0.00001 0.00000 -0.00064 -0.00064 1.86861 A24 1.93387 -0.00002 0.00000 0.00034 0.00034 1.93421 A25 1.91898 0.00001 0.00000 0.00104 0.00104 1.92001 A26 1.94012 -0.00001 0.00000 -0.00011 -0.00011 1.94001 A27 1.92976 0.00003 0.00000 0.00072 0.00072 1.93048 A28 1.93697 0.00001 0.00000 -0.00029 -0.00029 1.93668 A29 1.88396 0.00000 0.00000 0.00013 0.00013 1.88409 A30 1.88391 -0.00001 0.00000 -0.00029 -0.00029 1.88363 A31 1.88713 -0.00002 0.00000 -0.00017 -0.00017 1.88696 A32 1.96202 0.00003 0.00000 -0.00430 -0.00430 1.95772 A33 1.81175 0.00035 0.00000 -0.00188 -0.00188 1.80987 A34 1.82987 0.00032 0.00000 -0.00147 -0.00152 1.82835 A35 1.63624 -0.00060 0.00000 -0.00426 -0.00444 1.63180 D1 -2.85450 -0.00001 0.00000 0.04130 0.04134 -2.81316 D2 -1.13718 0.00015 0.00000 0.03876 0.03873 -1.09845 D3 1.26793 -0.00007 0.00000 0.03381 0.03380 1.30173 D4 -0.76635 0.00000 0.00000 0.03993 0.03997 -0.72638 D5 0.95097 0.00016 0.00000 0.03739 0.03736 0.98833 D6 -2.92710 -0.00006 0.00000 0.03244 0.03243 -2.89467 D7 1.33337 0.00000 0.00000 0.04043 0.04047 1.37383 D8 3.05069 0.00015 0.00000 0.03789 0.03786 3.08855 D9 -0.82739 -0.00007 0.00000 0.03294 0.03293 -0.79445 D10 2.28093 -0.00011 0.00000 -0.03987 -0.03989 2.24103 D11 0.21711 -0.00009 0.00000 -0.03577 -0.03581 0.18130 D12 -1.87064 0.00009 0.00000 -0.03500 -0.03502 -1.90566 D13 -0.52208 0.00001 0.00000 0.01240 0.01240 -0.50968 D14 1.62719 0.00001 0.00000 0.01242 0.01243 1.63962 D15 -2.52373 0.00007 0.00000 0.01385 0.01386 -2.50987 D16 1.48122 0.00006 0.00000 0.01009 0.01007 1.49129 D17 -2.65270 0.00006 0.00000 0.01011 0.01010 -2.64260 D18 -0.52043 0.00012 0.00000 0.01154 0.01153 -0.50890 D19 -2.84585 0.00007 0.00000 0.01690 0.01688 -2.82898 D20 -0.69659 0.00007 0.00000 0.01692 0.01690 -0.67968 D21 1.43568 0.00013 0.00000 0.01835 0.01833 1.45402 D22 3.11873 0.00004 0.00000 0.00001 0.00001 3.11874 D23 0.93099 -0.00003 0.00000 -0.00279 -0.00284 0.92815 D24 -0.77320 -0.00011 0.00000 -0.00598 -0.00593 -0.77914 D25 0.19677 0.00012 0.00000 0.04109 0.04107 0.23784 D26 1.07155 -0.00002 0.00000 0.02662 0.02661 1.09816 D27 -0.94687 0.00000 0.00000 0.02748 0.02746 -0.91940 D28 -3.05972 -0.00002 0.00000 0.02616 0.02615 -3.03357 D29 -3.11717 0.00004 0.00000 0.02681 0.02680 -3.09037 D30 1.14761 0.00006 0.00000 0.02766 0.02765 1.17526 D31 -0.96524 0.00004 0.00000 0.02635 0.02634 -0.93890 D32 -1.00618 0.00005 0.00000 0.02501 0.02503 -0.98115 D33 -3.02459 0.00007 0.00000 0.02586 0.02588 -2.99871 D34 1.14575 0.00004 0.00000 0.02455 0.02457 1.17031 D35 0.73321 0.00009 0.00000 0.00658 0.00651 0.73972 D36 -1.21606 0.00014 0.00000 0.00773 0.00770 -1.20836 D37 2.93778 0.00017 0.00000 0.00927 0.00923 2.94701 D38 1.01582 -0.00001 0.00000 0.00343 0.00343 1.01925 D39 3.10800 0.00001 0.00000 0.00400 0.00400 3.11199 D40 -1.08110 0.00001 0.00000 0.00406 0.00406 -1.07703 D41 -3.13335 -0.00001 0.00000 0.00234 0.00234 -3.13101 D42 -1.04118 0.00000 0.00000 0.00291 0.00291 -1.03827 D43 1.05292 0.00001 0.00000 0.00298 0.00298 1.05589 D44 -1.07040 -0.00001 0.00000 0.00241 0.00241 -1.06800 D45 1.02177 0.00001 0.00000 0.00298 0.00298 1.02475 D46 3.11586 0.00001 0.00000 0.00304 0.00304 3.11891 D47 -0.87346 -0.00013 0.00000 -0.02709 -0.02709 -0.90055 D48 -0.54199 -0.00001 0.00000 -0.02003 -0.02001 -0.56201 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.081207 0.001800 NO RMS Displacement 0.023909 0.001200 NO Predicted change in Energy=-3.746531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603040 -1.535385 -1.015717 2 1 0 1.134049 -2.477673 -0.721219 3 1 0 1.447087 -1.393695 -2.083389 4 1 0 2.670696 -1.610023 -0.820242 5 6 0 1.005323 -0.385888 -0.261201 6 1 0 1.226805 0.792457 -0.826705 7 6 0 -0.503367 -0.097655 -0.489442 8 1 0 -0.702138 -0.436522 -1.513356 9 6 0 -1.476230 -0.727211 0.483617 10 1 0 -1.285767 -0.331229 1.479452 11 1 0 -1.257168 -1.796938 0.516718 12 6 0 -2.929642 -0.504595 0.080731 13 1 0 -3.129253 -0.909164 -0.912766 14 1 0 -3.601741 -0.994542 0.783944 15 1 0 -3.171347 0.557114 0.065018 16 8 0 1.483503 -0.423519 1.020261 17 8 0 0.992342 0.651044 1.807018 18 1 0 1.186781 1.435026 1.271644 19 8 0 -0.604294 1.312941 -0.442831 20 8 0 0.494405 1.771716 -1.168029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092973 0.000000 3 H 1.088265 1.768759 0.000000 4 H 1.087966 1.767457 1.771880 0.000000 5 C 1.499301 2.145636 2.128662 2.141145 0.000000 6 H 2.365613 3.273145 2.531212 2.802993 1.325649 7 C 2.604033 2.898162 2.832783 3.531482 1.552842 8 H 2.601728 2.857510 2.420803 3.637791 2.117989 9 C 3.518956 3.365904 3.947088 4.435809 2.613304 10 H 4.002633 3.912249 4.614235 4.751579 2.877838 11 H 3.255389 2.777374 3.773083 4.153373 2.777604 12 C 4.775975 4.588001 4.962830 5.779058 3.951577 13 H 4.774658 4.546720 4.748476 5.842874 4.218184 14 H 5.533628 5.185837 5.819931 6.503514 4.763174 15 H 5.323656 5.325837 5.454470 6.293618 4.294210 16 O 2.322874 2.715589 3.251955 2.490917 1.368290 17 O 3.622328 4.025039 4.418486 3.851207 2.313639 18 H 3.772086 4.391299 4.396097 3.981246 2.387105 19 O 3.648765 4.179485 3.771667 4.405873 2.347312 20 O 3.491302 4.320428 3.430061 4.036504 2.395544 6 7 8 9 10 6 H 0.000000 7 C 1.974725 0.000000 8 H 2.388032 1.096696 0.000000 9 C 3.366412 1.513158 2.161393 0.000000 10 H 3.590828 2.131490 3.051002 1.088470 0.000000 11 H 3.831432 2.113797 2.505991 1.092428 1.753846 12 C 4.447678 2.525373 2.739986 1.524560 2.165364 13 H 4.677410 2.780833 2.544600 2.171515 3.074924 14 H 5.394665 3.467830 3.741213 2.163206 2.507479 15 H 4.493806 2.802546 3.094442 2.167518 2.518965 16 O 2.226157 2.516554 3.346104 3.023283 2.808599 17 O 2.647918 2.841025 3.883162 3.121670 2.502386 18 H 2.194896 2.882210 3.850576 3.519643 3.045707 19 O 1.941954 1.414969 2.053343 2.404329 2.619708 20 O 1.269591 2.224989 2.535208 3.585523 3.821066 11 12 13 14 15 11 H 0.000000 12 C 2.158103 0.000000 13 H 2.517196 1.091127 0.000000 14 H 2.492444 1.089162 1.763338 0.000000 15 H 3.067519 1.088987 1.762897 1.763443 0.000000 16 O 3.106624 4.512776 5.024935 5.122658 4.851985 17 O 3.566199 4.438190 5.178709 4.986003 4.514387 18 H 4.121697 4.703759 5.375410 5.391715 4.606512 19 O 3.319386 2.997465 3.396176 3.976700 2.723774 20 O 4.317600 4.297103 4.514773 5.314207 4.053813 16 17 18 19 20 16 O 0.000000 17 O 1.419476 0.000000 18 H 1.898796 0.969052 0.000000 19 O 3.084611 2.837107 2.482394 0.000000 20 O 3.253612 3.217881 2.558271 1.394105 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586256 -1.466208 -1.137857 2 1 0 1.115419 -2.424487 -0.904183 3 1 0 1.417920 -1.249161 -2.190888 4 1 0 2.655795 -1.559714 -0.961751 5 6 0 1.004703 -0.369527 -0.297030 6 1 0 1.226084 0.844478 -0.781310 7 6 0 -0.504978 -0.058454 -0.485210 8 1 0 -0.718411 -0.323629 -1.527741 9 6 0 -1.469393 -0.749880 0.453662 10 1 0 -1.264279 -0.425719 1.472296 11 1 0 -1.256230 -1.820373 0.408880 12 6 0 -2.926352 -0.492280 0.085975 13 1 0 -3.140635 -0.825126 -0.930811 14 1 0 -3.592554 -1.027008 0.761635 15 1 0 -3.161987 0.569107 0.147829 16 8 0 1.498498 -0.499387 0.972426 17 8 0 1.023449 0.519751 1.838797 18 1 0 1.215845 1.338392 1.357267 19 8 0 -0.597026 1.345879 -0.338528 20 8 0 0.495280 1.848924 -1.043752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8567839 1.2327585 1.1605467 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 517.5511510492 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 = 517.5390558058 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.018884 -0.000408 0.001466 Ang= -2.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812694103 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000055983 0.000026731 0.000066211 2 1 0.000019899 -0.000019470 0.000020232 3 1 -0.000032327 -0.000010981 -0.000023793 4 1 0.000031605 0.000001441 -0.000030039 5 6 -0.000039340 -0.000093131 0.000121940 6 1 -0.000094790 -0.000023108 -0.000256822 7 6 0.000130536 0.000280294 0.000038817 8 1 -0.000013673 0.000035196 -0.000026076 9 6 0.000011900 0.000037328 0.000009031 10 1 0.000006061 -0.000033562 0.000004404 11 1 -0.000024776 -0.000027986 -0.000000142 12 6 0.000006870 0.000038633 -0.000002854 13 1 -0.000012738 -0.000014961 -0.000008471 14 1 -0.000003771 -0.000017151 0.000019259 15 1 -0.000009299 0.000012238 0.000003330 16 8 -0.000259801 0.000627982 0.000166206 17 8 0.000240825 -0.000407587 -0.000289188 18 1 0.000081394 -0.000109901 0.000133450 19 8 -0.000164901 -0.000101497 -0.000375219 20 8 0.000070343 -0.000200509 0.000429724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627982 RMS 0.000156088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620085 RMS 0.000105105 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08459 0.00088 0.00172 0.00228 0.00353 Eigenvalues --- 0.00739 0.00967 0.01743 0.02305 0.03011 Eigenvalues --- 0.03329 0.03642 0.03789 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04823 0.05907 0.06943 Eigenvalues --- 0.07324 0.09175 0.10235 0.11814 0.12079 Eigenvalues --- 0.12173 0.12742 0.13693 0.14123 0.14729 Eigenvalues --- 0.15920 0.17256 0.18687 0.20056 0.20639 Eigenvalues --- 0.23429 0.25112 0.27461 0.28116 0.29064 Eigenvalues --- 0.29888 0.30624 0.32258 0.32295 0.32460 Eigenvalues --- 0.32704 0.32992 0.33111 0.33447 0.33610 Eigenvalues --- 0.33768 0.33925 0.45762 0.47419 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73188 0.59661 0.14073 0.11716 -0.10728 A13 R6 A35 D5 D2 1 0.07961 -0.06785 0.06337 -0.06156 -0.05785 RFO step: Lambda0=8.031716204D-08 Lambda=-1.37480173D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512244 RMS(Int)= 0.00006613 Iteration 2 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06542 0.00001 0.00000 0.00005 0.00005 2.06547 R2 2.05652 0.00003 0.00000 0.00007 0.00007 2.05660 R3 2.05596 0.00003 0.00000 0.00009 0.00009 2.05605 R4 2.83327 0.00001 0.00000 0.00005 0.00005 2.83332 R5 2.50511 -0.00009 0.00000 -0.00230 -0.00230 2.50281 R6 2.93445 0.00009 0.00000 0.00000 0.00000 2.93445 R7 2.58569 0.00003 0.00000 0.00053 0.00053 2.58622 R8 2.39918 -0.00016 0.00000 -0.00057 -0.00057 2.39861 R9 2.07245 0.00002 0.00000 0.00023 0.00023 2.07268 R10 2.85945 0.00004 0.00000 0.00013 0.00013 2.85959 R11 2.67390 -0.00019 0.00000 -0.00072 -0.00072 2.67318 R12 2.05691 -0.00001 0.00000 -0.00003 -0.00003 2.05688 R13 2.06439 0.00002 0.00000 0.00009 0.00009 2.06448 R14 2.88100 0.00002 0.00000 0.00008 0.00008 2.88108 R15 2.06193 0.00002 0.00000 0.00006 0.00006 2.06199 R16 2.05822 0.00002 0.00000 0.00009 0.00009 2.05831 R17 2.05789 0.00001 0.00000 0.00003 0.00003 2.05792 R18 2.68242 -0.00059 0.00000 -0.00255 -0.00255 2.67987 R19 1.83124 -0.00014 0.00000 -0.00033 -0.00033 1.83092 R20 2.63448 -0.00014 0.00000 -0.00094 -0.00094 2.63353 A1 1.89136 0.00000 0.00000 -0.00009 -0.00009 1.89128 A2 1.88970 -0.00001 0.00000 -0.00016 -0.00016 1.88955 A3 1.93299 0.00001 0.00000 0.00011 0.00011 1.93310 A4 1.90269 -0.00001 0.00000 -0.00006 -0.00006 1.90263 A5 1.91428 -0.00001 0.00000 0.00007 0.00007 1.91435 A6 1.93200 0.00002 0.00000 0.00011 0.00011 1.93211 A7 1.98254 0.00003 0.00000 -0.00013 -0.00013 1.98241 A8 2.04392 0.00000 0.00000 0.00025 0.00025 2.04417 A9 1.88694 -0.00015 0.00000 -0.00055 -0.00055 1.88639 A10 1.50538 -0.00007 0.00000 -0.00011 -0.00011 1.50527 A11 1.94505 0.00006 0.00000 -0.00030 -0.00030 1.94475 A12 2.07407 0.00016 0.00000 0.00087 0.00087 2.07494 A13 2.35169 -0.00003 0.00000 0.00115 0.00114 2.35283 A14 1.82964 -0.00003 0.00000 -0.00047 -0.00047 1.82917 A15 2.04082 -0.00002 0.00000 -0.00016 -0.00016 2.04066 A16 1.82296 0.00010 0.00000 0.00136 0.00136 1.82432 A17 1.93403 0.00004 0.00000 -0.00022 -0.00022 1.93382 A18 1.90272 -0.00005 0.00000 -0.00001 -0.00001 1.90271 A19 1.92594 -0.00003 0.00000 -0.00042 -0.00042 1.92552 A20 1.90125 -0.00001 0.00000 -0.00012 -0.00012 1.90113 A21 1.87336 0.00000 0.00000 0.00021 0.00021 1.87357 A22 1.96302 0.00005 0.00000 0.00034 0.00034 1.96336 A23 1.86861 0.00000 0.00000 0.00003 0.00003 1.86864 A24 1.93421 -0.00002 0.00000 -0.00022 -0.00022 1.93399 A25 1.92001 -0.00002 0.00000 -0.00024 -0.00024 1.91978 A26 1.94001 0.00001 0.00000 0.00010 0.00010 1.94011 A27 1.93048 -0.00003 0.00000 -0.00027 -0.00027 1.93021 A28 1.93668 0.00001 0.00000 0.00011 0.00011 1.93679 A29 1.88409 0.00000 0.00000 -0.00009 -0.00009 1.88400 A30 1.88363 0.00000 0.00000 0.00014 0.00014 1.88376 A31 1.88696 0.00000 0.00000 0.00001 0.00001 1.88697 A32 1.95772 0.00062 0.00000 -0.00048 -0.00048 1.95724 A33 1.80987 0.00000 0.00000 -0.00131 -0.00131 1.80856 A34 1.82835 -0.00008 0.00000 0.00125 0.00124 1.82959 A35 1.63180 0.00017 0.00000 0.00147 0.00146 1.63326 D1 -2.81316 0.00000 0.00000 -0.00375 -0.00375 -2.81692 D2 -1.09845 -0.00007 0.00000 -0.00384 -0.00384 -1.10229 D3 1.30173 0.00002 0.00000 -0.00286 -0.00286 1.29887 D4 -0.72638 0.00000 0.00000 -0.00374 -0.00374 -0.73012 D5 0.98833 -0.00008 0.00000 -0.00382 -0.00382 0.98451 D6 -2.89467 0.00002 0.00000 -0.00285 -0.00285 -2.89752 D7 1.37383 0.00000 0.00000 -0.00370 -0.00370 1.37013 D8 3.08855 -0.00008 0.00000 -0.00378 -0.00378 3.08476 D9 -0.79445 0.00002 0.00000 -0.00281 -0.00281 -0.79726 D10 2.24103 0.00004 0.00000 0.00524 0.00524 2.24627 D11 0.18130 0.00007 0.00000 0.00504 0.00504 0.18634 D12 -1.90566 -0.00009 0.00000 0.00419 0.00419 -1.90147 D13 -0.50968 -0.00003 0.00000 0.00201 0.00201 -0.50766 D14 1.63962 -0.00001 0.00000 0.00126 0.00126 1.64088 D15 -2.50987 0.00000 0.00000 0.00166 0.00166 -2.50821 D16 1.49129 -0.00003 0.00000 0.00184 0.00185 1.49314 D17 -2.64260 -0.00002 0.00000 0.00109 0.00109 -2.64151 D18 -0.50890 0.00000 0.00000 0.00149 0.00149 -0.50741 D19 -2.82898 0.00002 0.00000 0.00157 0.00157 -2.82740 D20 -0.67968 0.00003 0.00000 0.00082 0.00082 -0.67887 D21 1.45402 0.00004 0.00000 0.00122 0.00122 1.45523 D22 3.11874 -0.00006 0.00000 -0.00123 -0.00123 3.11752 D23 0.92815 -0.00003 0.00000 -0.00046 -0.00046 0.92769 D24 -0.77914 -0.00005 0.00000 -0.00055 -0.00055 -0.77969 D25 0.23784 -0.00013 0.00000 -0.00883 -0.00883 0.22900 D26 1.09816 0.00002 0.00000 -0.00058 -0.00058 1.09758 D27 -0.91940 0.00003 0.00000 -0.00066 -0.00066 -0.92007 D28 -3.03357 0.00002 0.00000 -0.00072 -0.00072 -3.03429 D29 -3.09037 -0.00001 0.00000 -0.00150 -0.00150 -3.09186 D30 1.17526 0.00000 0.00000 -0.00159 -0.00159 1.17368 D31 -0.93890 0.00000 0.00000 -0.00164 -0.00164 -0.94055 D32 -0.98115 -0.00006 0.00000 -0.00194 -0.00193 -0.98308 D33 -2.99871 -0.00006 0.00000 -0.00202 -0.00202 -3.00073 D34 1.17031 -0.00006 0.00000 -0.00208 -0.00208 1.16823 D35 0.73972 -0.00011 0.00000 -0.00621 -0.00621 0.73351 D36 -1.20836 -0.00010 0.00000 -0.00632 -0.00631 -1.21467 D37 2.94701 -0.00010 0.00000 -0.00577 -0.00577 2.94124 D38 1.01925 0.00001 0.00000 0.00094 0.00094 1.02019 D39 3.11199 0.00000 0.00000 0.00072 0.00072 3.11271 D40 -1.07703 0.00000 0.00000 0.00062 0.00062 -1.07641 D41 -3.13101 0.00002 0.00000 0.00086 0.00086 -3.13015 D42 -1.03827 0.00001 0.00000 0.00064 0.00064 -1.03763 D43 1.05589 0.00001 0.00000 0.00054 0.00054 1.05643 D44 -1.06800 0.00000 0.00000 0.00061 0.00061 -1.06738 D45 1.02475 -0.00001 0.00000 0.00039 0.00039 1.02513 D46 3.11891 -0.00002 0.00000 0.00029 0.00029 3.11920 D47 -0.90055 -0.00022 0.00000 -0.02793 -0.02793 -0.92848 D48 -0.56201 0.00011 0.00000 0.00743 0.00743 -0.55458 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.042956 0.001800 NO RMS Displacement 0.005121 0.001200 NO Predicted change in Energy=-6.842538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603241 -1.534515 -1.015338 2 1 0 1.137502 -2.477724 -0.718532 3 1 0 1.444831 -1.394966 -2.082971 4 1 0 2.671526 -1.606030 -0.821883 5 6 0 1.003825 -0.385487 -0.261399 6 1 0 1.224665 0.791864 -0.826368 7 6 0 -0.504868 -0.098217 -0.490849 8 1 0 -0.702601 -0.439287 -1.514361 9 6 0 -1.477862 -0.727205 0.482557 10 1 0 -1.287580 -0.330323 1.478049 11 1 0 -1.258828 -1.796956 0.516645 12 6 0 -2.931431 -0.505269 0.079712 13 1 0 -3.131426 -0.911421 -0.913095 14 1 0 -3.603114 -0.994407 0.783960 15 1 0 -3.173376 0.556380 0.062635 16 8 0 1.482281 -0.422589 1.020275 17 8 0 0.991305 0.651490 1.805377 18 1 0 1.209512 1.436144 1.280563 19 8 0 -0.608248 1.311900 -0.446820 20 8 0 0.493730 1.772880 -1.164650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093000 0.000000 3 H 1.088305 1.768759 0.000000 4 H 1.088013 1.767417 1.771911 0.000000 5 C 1.499330 2.145763 2.128769 2.141283 0.000000 6 H 2.364545 3.272527 2.531749 2.800593 1.324430 7 C 2.604259 2.900220 2.831561 3.531651 1.552844 8 H 2.601049 2.859117 2.418286 3.636695 2.117710 9 C 3.519749 3.368540 3.945880 4.437490 2.613238 10 H 4.002987 3.913735 4.613068 4.753066 2.877370 11 H 3.256883 2.780559 3.772184 4.156416 2.777984 12 C 4.777210 4.591731 4.961898 5.780803 3.951828 13 H 4.776585 4.551363 4.748110 5.845088 4.219196 14 H 5.534919 5.189524 5.819063 6.505684 4.763134 15 H 5.324465 5.329135 5.453367 6.294543 4.294312 16 O 2.322657 2.714020 3.252239 2.491663 1.368571 17 O 3.620707 4.022868 4.417343 3.849939 2.312367 18 H 3.775050 4.395444 4.402717 3.976504 2.395474 19 O 3.649106 4.181234 3.770841 4.405894 2.348251 20 O 3.491729 4.322163 3.432660 4.034515 2.394704 6 7 8 9 10 6 H 0.000000 7 C 1.973854 0.000000 8 H 2.388183 1.096815 0.000000 9 C 3.365190 1.513229 2.161390 0.000000 10 H 3.589013 2.131448 3.050998 1.088452 0.000000 11 H 3.830589 2.114052 2.505522 1.092476 1.753892 12 C 4.447096 2.525756 2.741005 1.524599 2.165225 13 H 4.678058 2.781798 2.546295 2.171647 3.074900 14 H 5.393642 3.468058 3.742114 2.163085 2.506884 15 H 4.493166 2.802816 3.095641 2.167647 2.519100 16 O 2.225164 2.517434 3.346396 3.023967 2.808950 17 O 2.645797 2.841346 3.883268 3.122089 2.502882 18 H 2.203289 2.903664 3.871048 3.541027 3.065107 19 O 1.942694 1.414586 2.053095 2.403730 2.619830 20 O 1.269288 2.225356 2.539131 3.584814 3.818428 11 12 13 14 15 11 H 0.000000 12 C 2.158001 0.000000 13 H 2.516933 1.091157 0.000000 14 H 2.492232 1.089211 1.763342 0.000000 15 H 3.067541 1.089002 1.763022 1.763498 0.000000 16 O 3.107443 4.513574 5.026247 5.122896 4.852895 17 O 3.566345 4.438904 5.179738 4.986076 4.515613 18 H 4.138745 4.728482 5.400642 5.414385 4.633254 19 O 3.319112 2.996084 3.395142 3.975311 2.722175 20 O 4.317632 4.297689 4.517798 5.314047 4.053858 16 17 18 19 20 16 O 0.000000 17 O 1.418128 0.000000 18 H 1.896587 0.968879 0.000000 19 O 3.087253 2.840265 2.510685 0.000000 20 O 3.251341 3.213434 2.569981 1.393606 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585474 -1.468879 -1.135617 2 1 0 1.117568 -2.427475 -0.897278 3 1 0 1.413708 -1.256030 -2.188992 4 1 0 2.655761 -1.559429 -0.962239 5 6 0 1.003760 -0.370521 -0.297043 6 1 0 1.224743 0.841320 -0.783586 7 6 0 -0.505950 -0.059784 -0.485571 8 1 0 -0.719600 -0.329214 -1.527091 9 6 0 -1.469936 -0.748128 0.456117 10 1 0 -1.263745 -0.421066 1.473586 11 1 0 -1.257494 -1.818934 0.414312 12 6 0 -2.927279 -0.491071 0.089407 13 1 0 -3.143207 -0.827509 -0.925880 14 1 0 -3.592672 -1.023254 0.767944 15 1 0 -3.162455 0.570622 0.147947 16 8 0 1.499075 -0.497549 0.972412 17 8 0 1.025714 0.523302 1.835477 18 1 0 1.242024 1.340643 1.362308 19 8 0 -0.599471 1.344617 -0.344274 20 8 0 0.495802 1.847208 -1.044214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8579869 1.2323139 1.1599288 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 517.5296013751 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 = 517.5175059138 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001032 -0.000404 0.000166 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812700102 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000000477 -0.000002179 0.000014307 2 1 0.000017880 -0.000006288 0.000017245 3 1 -0.000020498 -0.000013687 0.000003389 4 1 0.000001847 0.000014708 -0.000018087 5 6 0.000007362 0.000016695 0.000007327 6 1 0.000019086 -0.000004265 -0.000030486 7 6 0.000021972 -0.000050274 -0.000068140 8 1 0.000002439 0.000001170 -0.000001628 9 6 -0.000006577 0.000010286 -0.000011361 10 1 0.000016298 -0.000009160 0.000014069 11 1 -0.000011231 0.000002525 -0.000012096 12 6 0.000001673 0.000011942 0.000010693 13 1 0.000002028 0.000002897 0.000001026 14 1 0.000000714 0.000001924 -0.000002901 15 1 -0.000000570 0.000000194 0.000001366 16 8 -0.000043108 -0.000065513 -0.000050079 17 8 0.000033434 0.000055743 0.000062422 18 1 -0.000054130 0.000013524 0.000039428 19 8 0.000051002 0.000055148 0.000053771 20 8 -0.000040097 -0.000035388 -0.000030264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068140 RMS 0.000027852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174256 RMS 0.000028683 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.08471 0.00066 0.00181 0.00228 0.00345 Eigenvalues --- 0.00721 0.01178 0.01757 0.02327 0.03026 Eigenvalues --- 0.03355 0.03648 0.03790 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04838 0.05913 0.06944 Eigenvalues --- 0.07331 0.09186 0.10236 0.11814 0.12079 Eigenvalues --- 0.12173 0.12746 0.13693 0.14123 0.14730 Eigenvalues --- 0.15920 0.17257 0.18689 0.20056 0.20663 Eigenvalues --- 0.23436 0.25125 0.27462 0.28116 0.29067 Eigenvalues --- 0.29894 0.30753 0.32260 0.32304 0.32461 Eigenvalues --- 0.32705 0.32996 0.33129 0.33448 0.33610 Eigenvalues --- 0.33769 0.33924 0.45768 0.47440 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73205 0.59628 0.14090 0.11646 -0.10721 A13 R6 A35 D5 D2 1 0.07969 -0.06749 0.06378 -0.06136 -0.05763 RFO step: Lambda0=2.254949782D-09 Lambda=-6.50959876D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01190988 RMS(Int)= 0.00012095 Iteration 2 RMS(Cart)= 0.00012813 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06547 0.00000 0.00000 -0.00008 -0.00008 2.06539 R2 2.05660 0.00000 0.00000 -0.00016 -0.00016 2.05644 R3 2.05605 0.00000 0.00000 0.00008 0.00008 2.05613 R4 2.83332 -0.00001 0.00000 -0.00006 -0.00006 2.83326 R5 2.50281 0.00000 0.00000 -0.00068 -0.00068 2.50213 R6 2.93445 -0.00003 0.00000 -0.00015 -0.00015 2.93430 R7 2.58622 0.00003 0.00000 -0.00011 -0.00011 2.58611 R8 2.39861 -0.00001 0.00000 0.00127 0.00127 2.39988 R9 2.07268 0.00000 0.00000 -0.00014 -0.00014 2.07254 R10 2.85959 -0.00001 0.00000 -0.00002 -0.00002 2.85957 R11 2.67318 0.00003 0.00000 0.00050 0.00050 2.67368 R12 2.05688 0.00001 0.00000 0.00003 0.00003 2.05690 R13 2.06448 0.00000 0.00000 -0.00003 -0.00003 2.06445 R14 2.88108 -0.00001 0.00000 0.00002 0.00002 2.88110 R15 2.06199 0.00000 0.00000 -0.00002 -0.00002 2.06197 R16 2.05831 0.00000 0.00000 -0.00004 -0.00004 2.05827 R17 2.05792 0.00000 0.00000 -0.00007 -0.00007 2.05785 R18 2.67987 0.00012 0.00000 0.00093 0.00093 2.68081 R19 1.83092 -0.00002 0.00000 0.00008 0.00008 1.83099 R20 2.63353 -0.00003 0.00000 0.00016 0.00016 2.63369 A1 1.89128 0.00000 0.00000 0.00070 0.00070 1.89198 A2 1.88955 0.00000 0.00000 -0.00043 -0.00043 1.88911 A3 1.93310 0.00000 0.00000 0.00000 0.00000 1.93310 A4 1.90263 0.00000 0.00000 -0.00027 -0.00027 1.90236 A5 1.91435 0.00000 0.00000 0.00018 0.00018 1.91453 A6 1.93211 0.00000 0.00000 -0.00017 -0.00017 1.93194 A7 1.98241 -0.00002 0.00000 -0.00068 -0.00068 1.98173 A8 2.04417 0.00003 0.00000 0.00191 0.00191 2.04608 A9 1.88639 -0.00002 0.00000 -0.00062 -0.00063 1.88576 A10 1.50527 -0.00001 0.00000 0.00021 0.00021 1.50548 A11 1.94475 0.00003 0.00000 -0.00040 -0.00040 1.94435 A12 2.07494 -0.00002 0.00000 -0.00045 -0.00045 2.07449 A13 2.35283 0.00000 0.00000 -0.00060 -0.00061 2.35222 A14 1.82917 0.00003 0.00000 0.00095 0.00095 1.83012 A15 2.04066 -0.00002 0.00000 -0.00008 -0.00008 2.04058 A16 1.82432 -0.00001 0.00000 -0.00103 -0.00103 1.82329 A17 1.93382 0.00000 0.00000 0.00003 0.00003 1.93385 A18 1.90271 0.00000 0.00000 0.00013 0.00013 1.90284 A19 1.92552 0.00001 0.00000 0.00000 0.00000 1.92552 A20 1.90113 0.00000 0.00000 0.00048 0.00048 1.90161 A21 1.87357 0.00000 0.00000 -0.00051 -0.00051 1.87306 A22 1.96336 0.00000 0.00000 -0.00010 -0.00010 1.96326 A23 1.86864 0.00000 0.00000 0.00032 0.00032 1.86896 A24 1.93399 0.00000 0.00000 0.00003 0.00003 1.93402 A25 1.91978 0.00000 0.00000 -0.00021 -0.00021 1.91957 A26 1.94011 0.00000 0.00000 -0.00001 -0.00001 1.94010 A27 1.93021 0.00000 0.00000 -0.00009 -0.00009 1.93012 A28 1.93679 0.00000 0.00000 0.00002 0.00002 1.93681 A29 1.88400 0.00000 0.00000 0.00004 0.00004 1.88404 A30 1.88376 0.00000 0.00000 -0.00004 -0.00004 1.88372 A31 1.88697 0.00000 0.00000 0.00008 0.00008 1.88705 A32 1.95724 0.00017 0.00000 0.00101 0.00101 1.95825 A33 1.80856 0.00011 0.00000 0.00071 0.00071 1.80927 A34 1.82959 -0.00002 0.00000 -0.00002 -0.00002 1.82957 A35 1.63326 0.00000 0.00000 -0.00002 -0.00002 1.63324 D1 -2.81692 -0.00001 0.00000 -0.02821 -0.02821 -2.84513 D2 -1.10229 -0.00001 0.00000 -0.02736 -0.02736 -1.12965 D3 1.29887 -0.00003 0.00000 -0.02676 -0.02676 1.27211 D4 -0.73012 -0.00001 0.00000 -0.02723 -0.02723 -0.75735 D5 0.98451 -0.00001 0.00000 -0.02638 -0.02638 0.95812 D6 -2.89752 -0.00003 0.00000 -0.02578 -0.02578 -2.92330 D7 1.37013 -0.00001 0.00000 -0.02756 -0.02756 1.34258 D8 3.08476 -0.00001 0.00000 -0.02671 -0.02671 3.05805 D9 -0.79726 -0.00003 0.00000 -0.02611 -0.02611 -0.82337 D10 2.24627 0.00002 0.00000 0.00769 0.00769 2.25396 D11 0.18634 0.00000 0.00000 0.00560 0.00560 0.19193 D12 -1.90147 0.00002 0.00000 0.00606 0.00606 -1.89541 D13 -0.50766 0.00000 0.00000 -0.00289 -0.00289 -0.51055 D14 1.64088 0.00000 0.00000 -0.00216 -0.00216 1.63872 D15 -2.50821 -0.00001 0.00000 -0.00300 -0.00300 -2.51121 D16 1.49314 -0.00002 0.00000 -0.00324 -0.00324 1.48990 D17 -2.64151 -0.00001 0.00000 -0.00251 -0.00251 -2.64401 D18 -0.50741 -0.00002 0.00000 -0.00335 -0.00335 -0.51075 D19 -2.82740 0.00001 0.00000 -0.00365 -0.00365 -2.83105 D20 -0.67887 0.00002 0.00000 -0.00292 -0.00292 -0.68178 D21 1.45523 0.00001 0.00000 -0.00376 -0.00376 1.45148 D22 3.11752 0.00004 0.00000 0.00142 0.00142 3.11894 D23 0.92769 0.00004 0.00000 0.00300 0.00300 0.93069 D24 -0.77969 0.00004 0.00000 0.00319 0.00319 -0.77649 D25 0.22900 0.00003 0.00000 -0.00467 -0.00467 0.22433 D26 1.09758 -0.00003 0.00000 -0.01159 -0.01160 1.08598 D27 -0.92007 -0.00002 0.00000 -0.01195 -0.01195 -0.93201 D28 -3.03429 -0.00002 0.00000 -0.01128 -0.01128 -3.04557 D29 -3.09186 -0.00001 0.00000 -0.01036 -0.01036 -3.10222 D30 1.17368 0.00000 0.00000 -0.01071 -0.01071 1.16297 D31 -0.94055 0.00000 0.00000 -0.01004 -0.01004 -0.95059 D32 -0.98308 -0.00001 0.00000 -0.01017 -0.01017 -0.99326 D33 -3.00073 0.00000 0.00000 -0.01052 -0.01052 -3.01125 D34 1.16823 0.00000 0.00000 -0.00986 -0.00986 1.15838 D35 0.73351 0.00005 0.00000 0.00192 0.00192 0.73542 D36 -1.21467 0.00002 0.00000 0.00127 0.00127 -1.21340 D37 2.94124 0.00002 0.00000 0.00115 0.00115 2.94239 D38 1.02019 0.00000 0.00000 -0.00097 -0.00097 1.01922 D39 3.11271 0.00000 0.00000 -0.00098 -0.00098 3.11173 D40 -1.07641 0.00000 0.00000 -0.00092 -0.00092 -1.07734 D41 -3.13015 0.00000 0.00000 -0.00039 -0.00039 -3.13054 D42 -1.03763 0.00000 0.00000 -0.00041 -0.00041 -1.03804 D43 1.05643 0.00000 0.00000 -0.00035 -0.00035 1.05608 D44 -1.06738 0.00000 0.00000 -0.00011 -0.00011 -1.06750 D45 1.02513 0.00000 0.00000 -0.00012 -0.00012 1.02501 D46 3.11920 0.00000 0.00000 -0.00007 -0.00007 3.11913 D47 -0.92848 0.00005 0.00000 0.00839 0.00839 -0.92008 D48 -0.55458 -0.00004 0.00000 0.00058 0.00058 -0.55400 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.048061 0.001800 NO RMS Displacement 0.011909 0.001200 NO Predicted change in Energy=-3.279625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607838 -1.535544 -1.012536 2 1 0 1.162935 -2.482165 -0.695475 3 1 0 1.428364 -1.411641 -2.078679 4 1 0 2.680475 -1.587937 -0.837673 5 6 0 1.004158 -0.386777 -0.261674 6 1 0 1.224935 0.789613 -0.827829 7 6 0 -0.504429 -0.100947 -0.493082 8 1 0 -0.701051 -0.440124 -1.517357 9 6 0 -1.478092 -0.732107 0.478233 10 1 0 -1.282357 -0.345244 1.476623 11 1 0 -1.265529 -1.803431 0.501806 12 6 0 -2.931534 -0.497903 0.081887 13 1 0 -3.136877 -0.893654 -0.914014 14 1 0 -3.603897 -0.989623 0.783652 15 1 0 -3.167257 0.565223 0.075318 16 8 0 1.480806 -0.421177 1.020688 17 8 0 0.985270 0.651549 1.805665 18 1 0 1.194029 1.436850 1.277908 19 8 0 -0.608209 1.309319 -0.446318 20 8 0 0.493505 1.771980 -1.163636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092958 0.000000 3 H 1.088220 1.769103 0.000000 4 H 1.088058 1.767142 1.771710 0.000000 5 C 1.499296 2.145703 2.128803 2.141167 0.000000 6 H 2.363702 3.275040 2.539986 2.787729 1.324072 7 C 2.605682 2.913978 2.822717 3.531784 1.552767 8 H 2.604949 2.884418 2.406935 3.635129 2.118330 9 C 3.520067 3.378656 3.930274 4.444967 2.613098 10 H 3.995742 3.906904 4.596236 4.754396 2.872552 11 H 3.259023 2.791343 3.750928 4.172719 2.782317 12 C 4.783342 4.615871 4.950927 5.790372 3.952221 13 H 4.788952 4.589065 4.739851 5.859133 4.222635 14 H 5.539540 5.209433 5.804713 6.517668 4.763434 15 H 5.328995 5.350819 5.446782 6.298065 4.291920 16 O 2.322057 2.700727 3.254204 2.500807 1.368513 17 O 3.621219 4.013407 4.420545 3.856975 2.313519 18 H 3.775248 4.387925 4.408570 3.979264 2.394155 19 O 3.650303 4.192180 3.770392 4.400305 2.347459 20 O 3.493464 4.331866 3.441906 4.022205 2.394689 6 7 8 9 10 6 H 0.000000 7 C 1.973792 0.000000 8 H 2.386864 1.096741 0.000000 9 C 3.365677 1.513220 2.161349 0.000000 10 H 3.589556 2.131804 3.051367 1.088466 0.000000 11 H 3.833303 2.113652 2.500852 1.092462 1.754099 12 C 4.445392 2.525668 2.745173 1.524610 2.165266 13 H 4.676133 2.781250 2.550091 2.171639 3.074922 14 H 5.392603 3.467924 3.744744 2.163017 2.506987 15 H 4.489697 2.803126 3.103146 2.167645 2.519018 16 O 2.224521 2.516983 3.347018 3.024237 2.801555 17 O 2.647979 2.840720 3.883028 3.121656 2.498800 18 H 2.203179 2.895856 3.863660 3.533282 3.057423 19 O 1.943209 1.414852 2.053361 2.403937 2.624835 20 O 1.269962 2.225617 2.538796 3.585161 3.821948 11 12 13 14 15 11 H 0.000000 12 C 2.157848 0.000000 13 H 2.516781 1.091147 0.000000 14 H 2.491924 1.089190 1.763345 0.000000 15 H 3.067406 1.088965 1.762958 1.763501 0.000000 16 O 3.118047 4.511760 5.028847 5.121867 4.844708 17 O 3.576741 4.431028 5.174593 4.979801 4.499449 18 H 4.141398 4.711051 5.384470 5.399274 4.607252 19 O 3.319672 2.990467 3.386147 3.971412 2.715606 20 O 4.318733 4.293552 4.510830 5.311034 4.048759 16 17 18 19 20 16 O 0.000000 17 O 1.418622 0.000000 18 H 1.897543 0.968920 0.000000 19 O 3.083943 2.836065 2.497455 0.000000 20 O 3.248995 3.211533 2.562066 1.393690 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596288 -1.468251 -1.126802 2 1 0 1.151863 -2.432323 -0.866782 3 1 0 1.404289 -1.274407 -2.180265 4 1 0 2.670778 -1.534976 -0.969040 5 6 0 1.005952 -0.369342 -0.295063 6 1 0 1.224063 0.840921 -0.785836 7 6 0 -0.504300 -0.064759 -0.488589 8 1 0 -0.714608 -0.335691 -1.530322 9 6 0 -1.468333 -0.755335 0.451400 10 1 0 -1.259055 -0.435124 1.470432 11 1 0 -1.259369 -1.826501 0.402288 12 6 0 -2.925639 -0.491640 0.089244 13 1 0 -3.144527 -0.820855 -0.927765 14 1 0 -3.591176 -1.026298 0.765658 15 1 0 -3.157584 0.570299 0.155075 16 8 0 1.498057 -0.488845 0.976306 17 8 0 1.015998 0.531652 1.835777 18 1 0 1.221148 1.349188 1.357913 19 8 0 -0.602408 1.339718 -0.348498 20 8 0 0.492150 1.845191 -1.047649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8595138 1.2326524 1.1605437 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 517.5978252403 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 = 517.5857370303 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001436 0.001004 -0.001422 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812699123 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000009994 -0.000006959 0.000016102 2 1 -0.000029660 -0.000005941 -0.000022455 3 1 0.000030766 0.000016963 -0.000005956 4 1 -0.000000302 -0.000019714 0.000028375 5 6 0.000061927 0.000028442 -0.000073079 6 1 0.000000710 -0.000021222 0.000065917 7 6 -0.000005094 0.000027950 0.000046549 8 1 0.000001474 0.000030823 -0.000008327 9 6 -0.000007701 0.000008003 -0.000000784 10 1 -0.000018769 0.000004071 -0.000014109 11 1 0.000008074 -0.000006089 0.000014387 12 6 0.000000646 -0.000005622 -0.000007994 13 1 -0.000002667 0.000002318 -0.000006062 14 1 -0.000002790 -0.000007518 0.000003678 15 1 -0.000003671 0.000005914 0.000004807 16 8 -0.000116109 0.000153173 0.000099223 17 8 0.000158151 -0.000123412 -0.000095146 18 1 0.000004710 -0.000027230 0.000035632 19 8 -0.000011278 -0.000022275 -0.000058659 20 8 -0.000058423 -0.000031675 -0.000022097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158151 RMS 0.000046806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243843 RMS 0.000039415 Search for a saddle point. Step number 5 out of a maximum of 113 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 --- -0.08512 0.00098 0.00189 0.00234 0.00276 Eigenvalues --- 0.00708 0.01154 0.01739 0.02327 0.03033 Eigenvalues --- 0.03358 0.03642 0.03790 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04838 0.05912 0.06944 Eigenvalues --- 0.07332 0.09183 0.10237 0.11816 0.12079 Eigenvalues --- 0.12174 0.12748 0.13693 0.14123 0.14731 Eigenvalues --- 0.15920 0.17258 0.18687 0.20057 0.20660 Eigenvalues --- 0.23442 0.25139 0.27465 0.28117 0.29066 Eigenvalues --- 0.29898 0.30743 0.32260 0.32301 0.32462 Eigenvalues --- 0.32705 0.32995 0.33142 0.33448 0.33610 Eigenvalues --- 0.33770 0.33929 0.45769 0.47361 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73164 0.59573 0.14122 0.11770 -0.10708 A13 R6 A35 D47 D5 1 0.07936 -0.06761 0.06382 0.06014 -0.05784 RFO step: Lambda0=4.265587909D-08 Lambda=-4.72484401D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00639090 RMS(Int)= 0.00004172 Iteration 2 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06539 0.00001 0.00000 0.00005 0.00005 2.06545 R2 2.05644 0.00000 0.00000 0.00010 0.00010 2.05654 R3 2.05613 0.00001 0.00000 -0.00005 -0.00005 2.05608 R4 2.83326 0.00000 0.00000 0.00004 0.00004 2.83330 R5 2.50213 -0.00003 0.00000 0.00069 0.00069 2.50282 R6 2.93430 0.00005 0.00000 0.00012 0.00012 2.93442 R7 2.58611 0.00005 0.00000 0.00001 0.00001 2.58612 R8 2.39988 0.00004 0.00000 -0.00077 -0.00077 2.39911 R9 2.07254 0.00000 0.00000 0.00006 0.00006 2.07260 R10 2.85957 0.00002 0.00000 0.00000 0.00000 2.85957 R11 2.67368 -0.00005 0.00000 -0.00028 -0.00028 2.67340 R12 2.05690 -0.00001 0.00000 0.00000 0.00000 2.05690 R13 2.06445 0.00001 0.00000 0.00002 0.00002 2.06448 R14 2.88110 0.00001 0.00000 -0.00001 -0.00001 2.88108 R15 2.06197 0.00001 0.00000 0.00001 0.00001 2.06198 R16 2.05827 0.00001 0.00000 0.00003 0.00003 2.05830 R17 2.05785 0.00000 0.00000 0.00004 0.00004 2.05788 R18 2.68081 -0.00020 0.00000 -0.00068 -0.00068 2.68013 R19 1.83099 -0.00004 0.00000 -0.00009 -0.00009 1.83090 R20 2.63369 -0.00003 0.00000 -0.00013 -0.00013 2.63356 A1 1.89198 0.00000 0.00000 -0.00040 -0.00040 1.89158 A2 1.88911 0.00000 0.00000 0.00027 0.00027 1.88939 A3 1.93310 0.00000 0.00000 0.00002 0.00002 1.93312 A4 1.90236 0.00000 0.00000 0.00014 0.00014 1.90250 A5 1.91453 0.00000 0.00000 -0.00010 -0.00010 1.91443 A6 1.93194 0.00000 0.00000 0.00006 0.00006 1.93200 A7 1.98173 0.00002 0.00000 0.00043 0.00043 1.98217 A8 2.04608 -0.00002 0.00000 -0.00108 -0.00108 2.04500 A9 1.88576 -0.00006 0.00000 0.00017 0.00017 1.88593 A10 1.50548 -0.00002 0.00000 -0.00020 -0.00020 1.50528 A11 1.94435 0.00003 0.00000 0.00059 0.00059 1.94494 A12 2.07449 0.00008 0.00000 0.00020 0.00020 2.07468 A13 2.35222 -0.00002 0.00000 0.00012 0.00012 2.35234 A14 1.83012 -0.00002 0.00000 -0.00043 -0.00043 1.82970 A15 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 A16 1.82329 0.00003 0.00000 0.00042 0.00042 1.82371 A17 1.93385 0.00001 0.00000 0.00009 0.00009 1.93394 A18 1.90284 -0.00002 0.00000 -0.00025 -0.00025 1.90258 A19 1.92552 -0.00001 0.00000 0.00015 0.00015 1.92567 A20 1.90161 0.00000 0.00000 -0.00018 -0.00018 1.90144 A21 1.87306 -0.00001 0.00000 0.00020 0.00020 1.87326 A22 1.96326 0.00002 0.00000 0.00014 0.00014 1.96339 A23 1.86896 0.00000 0.00000 -0.00022 -0.00022 1.86873 A24 1.93402 -0.00001 0.00000 -0.00003 -0.00003 1.93398 A25 1.91957 -0.00001 0.00000 0.00008 0.00008 1.91965 A26 1.94010 0.00000 0.00000 0.00002 0.00002 1.94011 A27 1.93012 -0.00001 0.00000 -0.00001 -0.00001 1.93012 A28 1.93681 0.00000 0.00000 0.00002 0.00002 1.93684 A29 1.88404 0.00000 0.00000 -0.00003 -0.00003 1.88401 A30 1.88372 0.00000 0.00000 0.00002 0.00002 1.88374 A31 1.88705 0.00000 0.00000 -0.00003 -0.00003 1.88702 A32 1.95825 0.00024 0.00000 0.00012 0.00012 1.95837 A33 1.80927 0.00001 0.00000 0.00005 0.00005 1.80932 A34 1.82957 -0.00002 0.00000 -0.00031 -0.00031 1.82926 A35 1.63324 0.00004 0.00000 -0.00006 -0.00006 1.63317 D1 -2.84513 0.00003 0.00000 0.01710 0.01710 -2.82802 D2 -1.12965 0.00001 0.00000 0.01655 0.01655 -1.11310 D3 1.27211 0.00003 0.00000 0.01591 0.01591 1.28803 D4 -0.75735 0.00003 0.00000 0.01656 0.01656 -0.74079 D5 0.95812 0.00001 0.00000 0.01601 0.01601 0.97413 D6 -2.92330 0.00003 0.00000 0.01537 0.01537 -2.90793 D7 1.34258 0.00003 0.00000 0.01671 0.01671 1.35929 D8 3.05805 0.00001 0.00000 0.01616 0.01616 3.07421 D9 -0.82337 0.00003 0.00000 0.01552 0.01552 -0.80785 D10 2.25396 -0.00003 0.00000 -0.00494 -0.00494 2.24903 D11 0.19193 0.00000 0.00000 -0.00372 -0.00372 0.18822 D12 -1.89541 -0.00008 0.00000 -0.00394 -0.00394 -1.89935 D13 -0.51055 -0.00002 0.00000 0.00099 0.00099 -0.50957 D14 1.63872 -0.00002 0.00000 0.00077 0.00077 1.63948 D15 -2.51121 -0.00001 0.00000 0.00127 0.00127 -2.50994 D16 1.48990 -0.00002 0.00000 0.00120 0.00120 1.49110 D17 -2.64401 -0.00002 0.00000 0.00098 0.00098 -2.64304 D18 -0.51075 0.00000 0.00000 0.00148 0.00148 -0.50927 D19 -2.83105 0.00002 0.00000 0.00179 0.00179 -2.82926 D20 -0.68178 0.00002 0.00000 0.00157 0.00157 -0.68021 D21 1.45148 0.00003 0.00000 0.00208 0.00208 1.45356 D22 3.11894 -0.00005 0.00000 -0.00065 -0.00065 3.11828 D23 0.93069 -0.00004 0.00000 -0.00173 -0.00173 0.92896 D24 -0.77649 -0.00007 0.00000 -0.00194 -0.00194 -0.77843 D25 0.22433 -0.00001 0.00000 0.00385 0.00385 0.22818 D26 1.08598 0.00003 0.00000 0.00518 0.00518 1.09117 D27 -0.93201 0.00003 0.00000 0.00543 0.00543 -0.92659 D28 -3.04557 0.00003 0.00000 0.00511 0.00511 -3.04046 D29 -3.10222 0.00001 0.00000 0.00468 0.00468 -3.09754 D30 1.16297 0.00001 0.00000 0.00492 0.00492 1.16789 D31 -0.95059 0.00001 0.00000 0.00460 0.00460 -0.94598 D32 -0.99326 -0.00001 0.00000 0.00452 0.00452 -0.98874 D33 -3.01125 -0.00001 0.00000 0.00476 0.00476 -3.00649 D34 1.15838 -0.00001 0.00000 0.00444 0.00444 1.16282 D35 0.73542 -0.00001 0.00000 -0.00002 -0.00002 0.73541 D36 -1.21340 0.00000 0.00000 0.00038 0.00038 -1.21302 D37 2.94239 0.00000 0.00000 0.00034 0.00034 2.94272 D38 1.01922 0.00000 0.00000 -0.00035 -0.00035 1.01887 D39 3.11173 -0.00001 0.00000 -0.00038 -0.00038 3.11134 D40 -1.07734 -0.00001 0.00000 -0.00041 -0.00041 -1.07774 D41 -3.13054 0.00000 0.00000 -0.00051 -0.00051 -3.13105 D42 -1.03804 0.00000 0.00000 -0.00054 -0.00054 -1.03858 D43 1.05608 0.00000 0.00000 -0.00056 -0.00056 1.05552 D44 -1.06750 0.00000 0.00000 -0.00076 -0.00076 -1.06825 D45 1.02501 -0.00001 0.00000 -0.00078 -0.00078 1.02422 D46 3.11913 -0.00001 0.00000 -0.00081 -0.00081 3.11832 D47 -0.92008 -0.00003 0.00000 -0.00084 -0.00084 -0.92092 D48 -0.55400 0.00001 0.00000 -0.00148 -0.00148 -0.55548 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.027705 0.001800 NO RMS Displacement 0.006391 0.001200 NO Predicted change in Energy=-2.347448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605619 -1.535072 -1.013712 2 1 0 1.148274 -2.479677 -0.708462 3 1 0 1.438986 -1.402217 -2.080915 4 1 0 2.675694 -1.598618 -0.827386 5 6 0 1.004157 -0.385913 -0.261625 6 1 0 1.224719 0.790971 -0.827692 7 6 0 -0.504548 -0.099600 -0.492089 8 1 0 -0.701679 -0.439668 -1.516005 9 6 0 -1.477736 -0.729781 0.480340 10 1 0 -1.284404 -0.338311 1.477399 11 1 0 -1.262070 -1.800379 0.508771 12 6 0 -2.931354 -0.501417 0.081264 13 1 0 -3.134199 -0.901325 -0.913496 14 1 0 -3.603148 -0.992720 0.783891 15 1 0 -3.170345 0.560966 0.070650 16 8 0 1.481633 -0.421630 1.020395 17 8 0 0.989000 0.651527 1.805962 18 1 0 1.199611 1.436649 1.278765 19 8 0 -0.608182 1.310577 -0.446886 20 8 0 0.493055 1.771897 -1.165663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092986 0.000000 3 H 1.088274 1.768915 0.000000 4 H 1.088032 1.767319 1.771823 0.000000 5 C 1.499319 2.145758 2.128794 2.141208 0.000000 6 H 2.364353 3.273713 2.535065 2.795615 1.324438 7 C 2.604895 2.905754 2.828162 3.531772 1.552830 8 H 2.603043 2.869859 2.414140 3.636483 2.118074 9 C 3.519626 3.372138 3.939475 4.440270 2.613149 10 H 3.998763 3.909138 4.605469 4.752134 2.874714 11 H 3.257604 2.784396 3.763072 4.163172 2.780289 12 C 4.780329 4.602233 4.958461 5.785195 3.952109 13 H 4.783049 4.568677 4.746344 5.852220 4.220968 14 H 5.536857 5.197516 5.813598 6.510544 4.763253 15 H 5.327199 5.338820 5.452454 6.296542 4.293420 16 O 2.322223 2.708437 3.252921 2.495070 1.368516 17 O 3.621049 4.018971 4.419068 3.852610 2.313315 18 H 3.775106 4.391960 4.404987 3.978384 2.394314 19 O 3.649647 4.185640 3.770968 4.403639 2.347773 20 O 3.492411 4.325994 3.436200 4.029729 2.394714 6 7 8 9 10 6 H 0.000000 7 C 1.973856 0.000000 8 H 2.387311 1.096772 0.000000 9 C 3.365545 1.513222 2.161439 0.000000 10 H 3.589487 2.131676 3.051280 1.088464 0.000000 11 H 3.832146 2.113814 2.503056 1.092474 1.753962 12 C 4.446281 2.525783 2.743452 1.524604 2.165235 13 H 4.676685 2.781260 2.548194 2.171652 3.074915 14 H 5.393241 3.468013 3.743516 2.163021 2.507146 15 H 4.491826 2.803479 3.100492 2.167671 2.518813 16 O 2.225272 2.517187 3.346716 3.023985 2.804774 17 O 2.647856 2.841816 3.883885 3.122510 2.501219 18 H 2.203337 2.898300 3.866033 3.535405 3.059455 19 O 1.942814 1.414702 2.053074 2.403940 2.622780 20 O 1.269556 2.225177 2.537942 3.584931 3.820748 11 12 13 14 15 11 H 0.000000 12 C 2.157910 0.000000 13 H 2.517143 1.091155 0.000000 14 H 2.491717 1.089206 1.763346 0.000000 15 H 3.067477 1.088984 1.762992 1.763511 0.000000 16 O 3.112975 4.512515 5.027519 5.122215 4.848548 17 O 3.572374 4.435430 5.177602 4.983573 4.507734 18 H 4.138975 4.717519 5.390180 5.404927 4.617670 19 O 3.319471 2.993225 3.389837 3.973639 2.719272 20 O 4.318025 4.295272 4.512945 5.312509 4.051582 16 17 18 19 20 16 O 0.000000 17 O 1.418262 0.000000 18 H 1.897233 0.968871 0.000000 19 O 3.085577 2.839130 2.502375 0.000000 20 O 3.250800 3.214303 2.566484 1.393621 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591086 -1.466119 -1.133849 2 1 0 1.133015 -2.427613 -0.888250 3 1 0 1.411466 -1.259518 -2.187125 4 1 0 2.663130 -1.546670 -0.966372 5 6 0 1.004996 -0.368964 -0.296765 6 1 0 1.224118 0.843154 -0.783479 7 6 0 -0.505099 -0.061359 -0.487216 8 1 0 -0.717001 -0.329411 -1.529403 9 6 0 -1.468869 -0.752960 0.452293 10 1 0 -1.260855 -0.431766 1.471273 11 1 0 -1.258159 -1.823845 0.404273 12 6 0 -2.926328 -0.491796 0.088941 13 1 0 -3.143865 -0.821528 -0.928199 14 1 0 -3.591497 -1.027520 0.764899 15 1 0 -3.160172 0.569763 0.154477 16 8 0 1.498660 -0.494691 0.973402 17 8 0 1.021441 0.523899 1.837234 18 1 0 1.229171 1.342553 1.362509 19 8 0 -0.601163 1.342780 -0.343878 20 8 0 0.493054 1.847960 -1.043637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8584453 1.2323695 1.1602361 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 517.5539825773 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 = 517.5418895590 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001636 -0.000548 0.000626 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812701619 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000002207 0.000000788 0.000000105 2 1 -0.000000871 -0.000001320 0.000001009 3 1 -0.000002213 -0.000001323 0.000001248 4 1 -0.000001148 -0.000000577 -0.000000181 5 6 0.000003234 0.000005369 0.000000917 6 1 0.000003610 -0.000009109 0.000006861 7 6 -0.000001508 0.000002609 0.000003742 8 1 0.000000723 -0.000000391 0.000000220 9 6 0.000000088 0.000002432 0.000000378 10 1 -0.000002768 -0.000001597 -0.000004230 11 1 -0.000000812 0.000000578 -0.000001000 12 6 0.000000958 0.000001706 -0.000000737 13 1 -0.000000095 0.000002305 -0.000000293 14 1 0.000000069 0.000001775 -0.000001045 15 1 0.000000535 0.000001541 0.000000095 16 8 -0.000002640 -0.000004505 -0.000007667 17 8 0.000004472 0.000000447 0.000003600 18 1 0.000004481 -0.000000018 0.000007985 19 8 -0.000004748 -0.000001035 -0.000008906 20 8 0.000000840 0.000000326 -0.000002100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009109 RMS 0.000003136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037320 RMS 0.000005023 Search for a saddle point. Step number 6 out of a maximum of 113 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 --- -0.08515 0.00130 0.00201 0.00234 0.00323 Eigenvalues --- 0.00714 0.01172 0.01738 0.02329 0.03036 Eigenvalues --- 0.03362 0.03640 0.03790 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04839 0.05911 0.06944 Eigenvalues --- 0.07332 0.09183 0.10238 0.11817 0.12079 Eigenvalues --- 0.12174 0.12750 0.13693 0.14123 0.14731 Eigenvalues --- 0.15920 0.17257 0.18691 0.20058 0.20675 Eigenvalues --- 0.23446 0.25149 0.27467 0.28117 0.29068 Eigenvalues --- 0.29899 0.30785 0.32260 0.32301 0.32462 Eigenvalues --- 0.32705 0.32995 0.33150 0.33448 0.33610 Eigenvalues --- 0.33771 0.33932 0.45778 0.47332 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73202 0.59568 0.14078 0.11798 -0.10717 A13 R6 A35 D5 D20 1 0.07947 -0.06771 0.06390 -0.05874 -0.05677 RFO step: Lambda0=7.680244149D-10 Lambda=-5.10673543D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060594 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 R2 2.05654 0.00000 0.00000 -0.00001 -0.00001 2.05653 R3 2.05608 0.00000 0.00000 0.00000 0.00000 2.05609 R4 2.83330 0.00000 0.00000 0.00000 0.00000 2.83330 R5 2.50282 -0.00001 0.00000 0.00021 0.00021 2.50303 R6 2.93442 0.00000 0.00000 0.00002 0.00002 2.93444 R7 2.58612 0.00000 0.00000 0.00003 0.00003 2.58615 R8 2.39911 0.00000 0.00000 -0.00030 -0.00030 2.39881 R9 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R10 2.85957 0.00000 0.00000 -0.00001 -0.00001 2.85956 R11 2.67340 0.00000 0.00000 -0.00003 -0.00003 2.67337 R12 2.05690 0.00000 0.00000 -0.00002 -0.00002 2.05688 R13 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R16 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R17 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R18 2.68013 0.00001 0.00000 -0.00001 -0.00001 2.68012 R19 1.83090 0.00000 0.00000 -0.00003 -0.00003 1.83087 R20 2.63356 0.00000 0.00000 -0.00004 -0.00004 2.63352 A1 1.89158 0.00000 0.00000 0.00001 0.00001 1.89159 A2 1.88939 0.00000 0.00000 -0.00002 -0.00002 1.88937 A3 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A4 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A5 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A6 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A7 1.98217 0.00000 0.00000 -0.00014 -0.00014 1.98203 A8 2.04500 -0.00001 0.00000 -0.00002 -0.00002 2.04498 A9 1.88593 -0.00001 0.00000 -0.00007 -0.00007 1.88586 A10 1.50528 0.00000 0.00000 -0.00004 -0.00004 1.50523 A11 1.94494 0.00000 0.00000 0.00021 0.00021 1.94515 A12 2.07468 0.00001 0.00000 0.00008 0.00008 2.07477 A13 2.35234 0.00000 0.00000 0.00005 0.00005 2.35239 A14 1.82970 0.00000 0.00000 -0.00006 -0.00006 1.82964 A15 2.04057 0.00000 0.00000 0.00003 0.00003 2.04060 A16 1.82371 0.00000 0.00000 0.00006 0.00006 1.82377 A17 1.93394 0.00000 0.00000 -0.00006 -0.00006 1.93388 A18 1.90258 0.00000 0.00000 -0.00003 -0.00003 1.90255 A19 1.92567 0.00000 0.00000 0.00005 0.00005 1.92572 A20 1.90144 0.00000 0.00000 0.00004 0.00004 1.90147 A21 1.87326 0.00000 0.00000 -0.00002 -0.00002 1.87324 A22 1.96339 0.00000 0.00000 0.00001 0.00001 1.96340 A23 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 A24 1.93398 0.00000 0.00000 -0.00002 -0.00002 1.93397 A25 1.91965 0.00000 0.00000 -0.00001 -0.00001 1.91964 A26 1.94011 0.00000 0.00000 0.00000 0.00000 1.94012 A27 1.93012 0.00000 0.00000 -0.00001 -0.00001 1.93011 A28 1.93684 0.00000 0.00000 0.00000 0.00000 1.93684 A29 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A30 1.88374 0.00000 0.00000 0.00000 0.00000 1.88374 A31 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A32 1.95837 0.00004 0.00000 -0.00006 -0.00006 1.95831 A33 1.80932 0.00001 0.00000 -0.00008 -0.00008 1.80923 A34 1.82926 0.00000 0.00000 -0.00005 -0.00005 1.82922 A35 1.63317 0.00000 0.00000 0.00000 0.00000 1.63317 D1 -2.82802 0.00000 0.00000 -0.00086 -0.00086 -2.82888 D2 -1.11310 0.00000 0.00000 -0.00101 -0.00101 -1.11411 D3 1.28803 0.00000 0.00000 -0.00098 -0.00098 1.28704 D4 -0.74079 0.00000 0.00000 -0.00085 -0.00085 -0.74164 D5 0.97413 0.00000 0.00000 -0.00099 -0.00099 0.97314 D6 -2.90793 0.00000 0.00000 -0.00097 -0.00097 -2.90890 D7 1.35929 0.00000 0.00000 -0.00084 -0.00084 1.35845 D8 3.07421 0.00000 0.00000 -0.00099 -0.00099 3.07322 D9 -0.80785 0.00000 0.00000 -0.00096 -0.00096 -0.80881 D10 2.24903 -0.00001 0.00000 -0.00085 -0.00085 2.24818 D11 0.18822 0.00000 0.00000 -0.00078 -0.00078 0.18743 D12 -1.89935 -0.00001 0.00000 -0.00089 -0.00089 -1.90023 D13 -0.50957 0.00000 0.00000 0.00050 0.00050 -0.50907 D14 1.63948 0.00000 0.00000 0.00040 0.00040 1.63988 D15 -2.50994 0.00000 0.00000 0.00053 0.00053 -2.50941 D16 1.49110 0.00000 0.00000 0.00032 0.00032 1.49141 D17 -2.64304 0.00000 0.00000 0.00022 0.00022 -2.64282 D18 -0.50927 0.00000 0.00000 0.00035 0.00035 -0.50892 D19 -2.82926 0.00000 0.00000 0.00055 0.00055 -2.82871 D20 -0.68021 0.00000 0.00000 0.00045 0.00045 -0.67976 D21 1.45356 0.00001 0.00000 0.00058 0.00058 1.45414 D22 3.11828 0.00000 0.00000 -0.00016 -0.00016 3.11812 D23 0.92896 0.00000 0.00000 -0.00008 -0.00008 0.92888 D24 -0.77843 -0.00001 0.00000 -0.00020 -0.00020 -0.77862 D25 0.22818 0.00000 0.00000 0.00079 0.00079 0.22897 D26 1.09117 0.00000 0.00000 0.00013 0.00013 1.09130 D27 -0.92659 0.00000 0.00000 0.00013 0.00013 -0.92646 D28 -3.04046 0.00000 0.00000 0.00014 0.00014 -3.04032 D29 -3.09754 0.00000 0.00000 0.00003 0.00003 -3.09752 D30 1.16789 0.00000 0.00000 0.00002 0.00002 1.16791 D31 -0.94598 0.00000 0.00000 0.00004 0.00004 -0.94595 D32 -0.98874 0.00000 0.00000 -0.00001 -0.00001 -0.98875 D33 -3.00649 0.00000 0.00000 -0.00002 -0.00002 -3.00651 D34 1.16282 0.00000 0.00000 0.00000 0.00000 1.16282 D35 0.73541 0.00000 0.00000 -0.00005 -0.00005 0.73535 D36 -1.21302 0.00000 0.00000 0.00000 0.00000 -1.21303 D37 2.94272 0.00000 0.00000 0.00005 0.00005 2.94278 D38 1.01887 0.00000 0.00000 -0.00016 -0.00016 1.01871 D39 3.11134 0.00000 0.00000 -0.00017 -0.00017 3.11118 D40 -1.07774 0.00000 0.00000 -0.00017 -0.00017 -1.07791 D41 -3.13105 0.00000 0.00000 -0.00012 -0.00012 -3.13117 D42 -1.03858 0.00000 0.00000 -0.00013 -0.00013 -1.03870 D43 1.05552 0.00000 0.00000 -0.00013 -0.00013 1.05540 D44 -1.06825 0.00000 0.00000 -0.00014 -0.00014 -1.06839 D45 1.02422 0.00000 0.00000 -0.00014 -0.00014 1.02408 D46 3.11832 0.00000 0.00000 -0.00014 -0.00014 3.11818 D47 -0.92092 -0.00001 0.00000 -0.00234 -0.00234 -0.92326 D48 -0.55548 0.00000 0.00000 -0.00028 -0.00028 -0.55577 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003782 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-2.514963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605630 -1.534879 -1.013778 2 1 0 1.149009 -2.479673 -0.708020 3 1 0 1.438215 -1.402328 -2.080892 4 1 0 2.675864 -1.597815 -0.828149 5 6 0 1.004048 -0.385893 -0.261525 6 1 0 1.224575 0.791108 -0.827615 7 6 0 -0.504659 -0.099628 -0.492101 8 1 0 -0.701714 -0.440016 -1.515926 9 6 0 -1.477911 -0.729597 0.480393 10 1 0 -1.284751 -0.337854 1.477368 11 1 0 -1.262162 -1.800171 0.509134 12 6 0 -2.931501 -0.501468 0.081088 13 1 0 -3.134166 -0.901538 -0.913643 14 1 0 -3.603322 -0.992765 0.783694 15 1 0 -3.170627 0.560883 0.070300 16 8 0 1.481484 -0.421902 1.020517 17 8 0 0.988910 0.651195 1.806192 18 1 0 1.201612 1.436459 1.280080 19 8 0 -0.608358 1.310542 -0.447376 20 8 0 0.492910 1.771602 -1.166234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092990 0.000000 3 H 1.088270 1.768924 0.000000 4 H 1.088035 1.767312 1.771823 0.000000 5 C 1.499318 2.145760 2.128788 2.141211 0.000000 6 H 2.364335 3.273840 2.535253 2.795210 1.324546 7 C 2.604883 2.906176 2.827728 3.531745 1.552839 8 H 2.602828 2.870207 2.413406 3.636148 2.118036 9 C 3.519836 3.372803 3.939103 4.440713 2.613177 10 H 3.999122 3.909795 4.605308 4.752828 2.874832 11 H 3.257894 2.785127 3.762785 4.163811 2.780253 12 C 4.780400 4.602885 4.957835 5.785432 3.952124 13 H 4.782971 4.569286 4.745516 5.852227 4.220896 14 H 5.536964 5.198150 5.812976 6.510937 4.763259 15 H 5.327294 5.339477 5.451903 6.296716 4.293530 16 O 2.322172 2.707915 3.252975 2.495372 1.368530 17 O 3.620980 4.018611 4.419079 3.852741 2.313274 18 H 3.775429 4.392198 4.405772 3.978048 2.395109 19 O 3.649517 4.185929 3.770477 4.403367 2.347825 20 O 3.492020 4.325941 3.435699 4.028965 2.394690 6 7 8 9 10 6 H 0.000000 7 C 1.973887 0.000000 8 H 2.387473 1.096774 0.000000 9 C 3.365540 1.513216 2.161395 0.000000 10 H 3.589460 2.131690 3.051258 1.088454 0.000000 11 H 3.832165 2.113796 2.502997 1.092476 1.753955 12 C 4.446286 2.525784 2.743388 1.524602 2.165214 13 H 4.676652 2.781198 2.548052 2.171654 3.074900 14 H 5.393247 3.468005 3.743410 2.163013 2.507163 15 H 4.491887 2.803560 3.100555 2.167672 2.518748 16 O 2.225531 2.517268 3.346674 3.023976 2.804966 17 O 2.648029 2.841942 3.883996 3.122425 2.501175 18 H 2.204401 2.900267 3.868005 3.537110 3.060901 19 O 1.942687 1.414684 2.053038 2.403964 2.622853 20 O 1.269395 2.225106 2.537846 3.584900 3.820799 11 12 13 14 15 11 H 0.000000 12 C 2.157903 0.000000 13 H 2.517188 1.091155 0.000000 14 H 2.491650 1.089207 1.763345 0.000000 15 H 3.067473 1.088984 1.762994 1.763513 0.000000 16 O 3.112673 4.512571 5.027450 5.122229 4.848805 17 O 3.571958 4.435566 5.177668 4.983644 4.508129 18 H 4.140087 4.719722 5.392367 5.406933 4.620246 19 O 3.319474 2.993267 3.389750 3.973735 2.719411 20 O 4.317951 4.295259 4.512777 5.312538 4.051710 16 17 18 19 20 16 O 0.000000 17 O 1.418257 0.000000 18 H 1.897157 0.968853 0.000000 19 O 3.086018 2.839820 2.505185 0.000000 20 O 3.251248 3.215065 2.568858 1.393600 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591150 -1.464161 -1.136069 2 1 0 1.133884 -2.426256 -0.891307 3 1 0 1.410629 -1.256379 -2.188955 4 1 0 2.663369 -1.544237 -0.969473 5 6 0 1.004969 -0.368412 -0.297212 6 1 0 1.223942 0.844527 -0.782239 7 6 0 -0.505166 -0.060657 -0.487184 8 1 0 -0.717085 -0.327565 -1.529664 9 6 0 -1.468864 -0.753439 0.451519 10 1 0 -1.260935 -0.433404 1.470870 11 1 0 -1.258016 -1.824242 0.402264 12 6 0 -2.926350 -0.492055 0.088443 13 1 0 -3.143795 -0.820515 -0.929128 14 1 0 -3.591450 -1.028768 0.763687 15 1 0 -3.160382 0.569379 0.155338 16 8 0 1.498728 -0.496211 0.972726 17 8 0 1.021604 0.521056 1.838158 18 1 0 1.231348 1.340452 1.365641 19 8 0 -0.601361 1.343298 -0.342318 20 8 0 0.492786 1.849277 -1.041568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583387 1.2322509 1.1601987 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 517.5414012208 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 = 517.5293078581 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000691 -0.000040 -0.000021 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812701613 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.000000243 -0.000000944 0.000000256 2 1 -0.000002090 -0.000000133 -0.000000780 3 1 0.000000317 -0.000000413 0.000000265 4 1 -0.000001241 -0.000002554 0.000001180 5 6 0.000000489 -0.000004356 0.000002852 6 1 -0.000001823 0.000001760 -0.000004014 7 6 -0.000000914 0.000000104 0.000001791 8 1 -0.000000129 0.000000426 0.000000138 9 6 0.000000205 -0.000000349 -0.000000307 10 1 -0.000001360 0.000000078 -0.000001345 11 1 -0.000000993 0.000000907 -0.000000303 12 6 -0.000000115 0.000001803 -0.000000739 13 1 -0.000000094 0.000002262 -0.000000387 14 1 -0.000000345 0.000002480 -0.000001069 15 1 0.000000836 0.000001724 -0.000000636 16 8 0.000001264 -0.000002385 -0.000006213 17 8 0.000000768 0.000000698 0.000007718 18 1 -0.000004876 0.000001717 -0.000006396 19 8 -0.000001330 -0.000001905 0.000006219 20 8 0.000011188 -0.000000919 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011188 RMS 0.000002720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014379 RMS 0.000002837 Search for a saddle point. Step number 7 out of a maximum of 113 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08534 0.00085 0.00198 0.00233 0.00498 Eigenvalues --- 0.00763 0.01212 0.01797 0.02330 0.03038 Eigenvalues --- 0.03364 0.03637 0.03790 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04839 0.05911 0.06944 Eigenvalues --- 0.07333 0.09185 0.10238 0.11818 0.12079 Eigenvalues --- 0.12174 0.12748 0.13693 0.14123 0.14731 Eigenvalues --- 0.15920 0.17255 0.18694 0.20059 0.20689 Eigenvalues --- 0.23445 0.25152 0.27466 0.28116 0.29068 Eigenvalues --- 0.29899 0.30821 0.32260 0.32299 0.32461 Eigenvalues --- 0.32704 0.32995 0.33156 0.33448 0.33611 Eigenvalues --- 0.33771 0.33934 0.45787 0.47310 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73295 0.59608 0.14071 0.11736 -0.10718 A13 R6 A35 D5 D2 1 0.07965 -0.06757 0.06381 -0.06277 -0.05908 RFO step: Lambda0=5.713571283D-10 Lambda=-2.90384750D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030160 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R2 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R3 2.05609 0.00000 0.00000 0.00000 0.00000 2.05608 R4 2.83330 0.00000 0.00000 0.00000 0.00000 2.83330 R5 2.50303 0.00000 0.00000 -0.00014 -0.00014 2.50289 R6 2.93444 0.00000 0.00000 -0.00001 -0.00001 2.93443 R7 2.58615 -0.00001 0.00000 -0.00003 -0.00003 2.58611 R8 2.39881 -0.00001 0.00000 0.00015 0.00015 2.39896 R9 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R10 2.85956 0.00000 0.00000 0.00000 0.00000 2.85956 R11 2.67337 0.00000 0.00000 0.00001 0.00001 2.67338 R12 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R13 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R16 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R17 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R18 2.68012 0.00001 0.00000 0.00002 0.00002 2.68014 R19 1.83087 0.00000 0.00000 0.00002 0.00002 1.83089 R20 2.63352 0.00001 0.00000 0.00005 0.00005 2.63357 A1 1.89159 0.00000 0.00000 0.00000 0.00000 1.89159 A2 1.88937 0.00000 0.00000 0.00001 0.00001 1.88938 A3 1.93312 0.00000 0.00000 -0.00001 -0.00001 1.93312 A4 1.90250 0.00000 0.00000 0.00000 0.00000 1.90251 A5 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A6 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A7 1.98203 0.00000 0.00000 0.00006 0.00006 1.98209 A8 2.04498 0.00000 0.00000 0.00000 0.00000 2.04498 A9 1.88586 0.00000 0.00000 0.00004 0.00004 1.88590 A10 1.50523 0.00000 0.00000 0.00003 0.00003 1.50527 A11 1.94515 0.00000 0.00000 -0.00013 -0.00013 1.94502 A12 2.07477 0.00000 0.00000 -0.00001 -0.00001 2.07475 A13 2.35239 0.00000 0.00000 -0.00001 -0.00001 2.35238 A14 1.82964 0.00000 0.00000 0.00002 0.00002 1.82965 A15 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A16 1.82377 0.00000 0.00000 -0.00003 -0.00003 1.82374 A17 1.93388 0.00000 0.00000 0.00001 0.00001 1.93389 A18 1.90255 0.00000 0.00000 0.00001 0.00001 1.90257 A19 1.92572 0.00000 0.00000 -0.00001 -0.00001 1.92571 A20 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A21 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A22 1.96340 0.00000 0.00000 -0.00001 -0.00001 1.96340 A23 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 A24 1.93397 0.00000 0.00000 0.00000 0.00000 1.93397 A25 1.91964 0.00000 0.00000 0.00001 0.00001 1.91964 A26 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A27 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A28 1.93684 0.00000 0.00000 0.00000 0.00000 1.93684 A29 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A30 1.88374 0.00000 0.00000 0.00000 0.00000 1.88374 A31 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A32 1.95831 -0.00001 0.00000 0.00006 0.00006 1.95837 A33 1.80923 0.00000 0.00000 0.00006 0.00006 1.80929 A34 1.82922 0.00000 0.00000 0.00002 0.00002 1.82924 A35 1.63317 0.00000 0.00000 0.00000 0.00000 1.63317 D1 -2.82888 0.00000 0.00000 0.00024 0.00024 -2.82865 D2 -1.11411 0.00000 0.00000 0.00031 0.00031 -1.11380 D3 1.28704 0.00000 0.00000 0.00033 0.00033 1.28737 D4 -0.74164 0.00000 0.00000 0.00023 0.00023 -0.74141 D5 0.97314 0.00000 0.00000 0.00030 0.00030 0.97344 D6 -2.90890 0.00000 0.00000 0.00032 0.00032 -2.90858 D7 1.35845 0.00000 0.00000 0.00023 0.00023 1.35868 D8 3.07322 0.00000 0.00000 0.00030 0.00030 3.07353 D9 -0.80881 0.00000 0.00000 0.00032 0.00032 -0.80849 D10 2.24818 0.00000 0.00000 0.00044 0.00044 2.24862 D11 0.18743 0.00000 0.00000 0.00042 0.00042 0.18785 D12 -1.90023 0.00000 0.00000 0.00044 0.00044 -1.89979 D13 -0.50907 0.00000 0.00000 -0.00024 -0.00024 -0.50931 D14 1.63988 0.00000 0.00000 -0.00022 -0.00022 1.63966 D15 -2.50941 0.00000 0.00000 -0.00026 -0.00026 -2.50966 D16 1.49141 0.00000 0.00000 -0.00016 -0.00016 1.49126 D17 -2.64282 0.00000 0.00000 -0.00013 -0.00013 -2.64296 D18 -0.50892 0.00000 0.00000 -0.00017 -0.00017 -0.50909 D19 -2.82871 0.00000 0.00000 -0.00029 -0.00029 -2.82900 D20 -0.67976 0.00000 0.00000 -0.00026 -0.00026 -0.68003 D21 1.45414 0.00000 0.00000 -0.00030 -0.00030 1.45384 D22 3.11812 0.00000 0.00000 0.00007 0.00007 3.11819 D23 0.92888 0.00000 0.00000 0.00005 0.00005 0.92893 D24 -0.77862 0.00000 0.00000 0.00010 0.00010 -0.77853 D25 0.22897 0.00000 0.00000 -0.00044 -0.00044 0.22853 D26 1.09130 0.00000 0.00000 -0.00003 -0.00003 1.09127 D27 -0.92646 0.00000 0.00000 -0.00003 -0.00003 -0.92649 D28 -3.04032 0.00000 0.00000 -0.00003 -0.00003 -3.04035 D29 -3.09752 0.00000 0.00000 0.00000 0.00000 -3.09751 D30 1.16791 0.00000 0.00000 0.00000 0.00000 1.16791 D31 -0.94595 0.00000 0.00000 0.00000 0.00000 -0.94595 D32 -0.98875 0.00000 0.00000 0.00002 0.00002 -0.98873 D33 -3.00651 0.00000 0.00000 0.00002 0.00002 -3.00649 D34 1.16282 0.00000 0.00000 0.00001 0.00001 1.16283 D35 0.73535 0.00000 0.00000 -0.00001 -0.00001 0.73534 D36 -1.21303 0.00000 0.00000 -0.00003 -0.00003 -1.21305 D37 2.94278 0.00000 0.00000 -0.00004 -0.00004 2.94274 D38 1.01871 0.00000 0.00000 0.00002 0.00002 1.01873 D39 3.11118 0.00000 0.00000 0.00002 0.00002 3.11120 D40 -1.07791 0.00000 0.00000 0.00002 0.00002 -1.07789 D41 -3.13117 0.00000 0.00000 0.00001 0.00001 -3.13116 D42 -1.03870 0.00000 0.00000 0.00001 0.00001 -1.03869 D43 1.05540 0.00000 0.00000 0.00001 0.00001 1.05541 D44 -1.06839 0.00000 0.00000 0.00001 0.00001 -1.06837 D45 1.02408 0.00000 0.00000 0.00002 0.00002 1.02410 D46 3.11818 0.00000 0.00000 0.00002 0.00002 3.11820 D47 -0.92326 0.00001 0.00000 0.00140 0.00140 -0.92186 D48 -0.55577 0.00000 0.00000 0.00018 0.00018 -0.55558 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.423356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605596 -1.534983 -1.013741 2 1 0 1.148731 -2.479693 -0.708095 3 1 0 1.438388 -1.402366 -2.080881 4 1 0 2.675784 -1.598132 -0.827929 5 6 0 1.004107 -0.385905 -0.261558 6 1 0 1.224670 0.791014 -0.827626 7 6 0 -0.504597 -0.099598 -0.492067 8 1 0 -0.701689 -0.439831 -1.515937 9 6 0 -1.477831 -0.729680 0.480369 10 1 0 -1.284627 -0.338082 1.477393 11 1 0 -1.262110 -1.800263 0.508953 12 6 0 -2.931426 -0.501448 0.081142 13 1 0 -3.134136 -0.901383 -0.913634 14 1 0 -3.603243 -0.992807 0.783707 15 1 0 -3.170510 0.560913 0.070496 16 8 0 1.481606 -0.421764 1.020447 17 8 0 0.989066 0.651372 1.806115 18 1 0 1.200514 1.436565 1.279369 19 8 0 -0.608250 1.310574 -0.447113 20 8 0 0.493042 1.771756 -1.165903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092988 0.000000 3 H 1.088270 1.768920 0.000000 4 H 1.088033 1.767314 1.771824 0.000000 5 C 1.499317 2.145754 2.128786 2.141209 0.000000 6 H 2.364320 3.273772 2.535200 2.795309 1.324470 7 C 2.604878 2.906031 2.827848 3.531746 1.552834 8 H 2.602906 2.870139 2.413621 3.636253 2.118045 9 C 3.519716 3.372510 3.939142 4.440537 2.613169 10 H 3.998964 3.909487 4.605304 4.752588 2.874811 11 H 3.257716 2.784778 3.762746 4.163547 2.780259 12 C 4.780327 4.602611 4.957950 5.785320 3.952115 13 H 4.782942 4.569055 4.745675 5.852177 4.220898 14 H 5.536857 5.197842 5.813058 6.510758 4.763254 15 H 5.327245 5.339226 5.452048 6.296649 4.293501 16 O 2.322187 2.708087 3.252950 2.495275 1.368513 17 O 3.621029 4.018745 4.419103 3.852723 2.313318 18 H 3.775255 4.392013 4.405383 3.978256 2.394667 19 O 3.649573 4.185836 3.770673 4.403462 2.347801 20 O 3.492199 4.326007 3.435974 4.029235 2.394687 6 7 8 9 10 6 H 0.000000 7 C 1.973868 0.000000 8 H 2.387385 1.096773 0.000000 9 C 3.365542 1.513215 2.161399 0.000000 10 H 3.589505 2.131688 3.051261 1.088455 0.000000 11 H 3.832133 2.113795 2.503004 1.092475 1.753955 12 C 4.446285 2.525777 2.743389 1.524601 2.165214 13 H 4.676623 2.781197 2.548058 2.171652 3.074899 14 H 5.393251 3.468001 3.743416 2.163013 2.507160 15 H 4.491901 2.803541 3.100538 2.167669 2.518751 16 O 2.225359 2.517239 3.346691 3.024031 2.804968 17 O 2.647943 2.841941 3.883993 3.122577 2.501351 18 H 2.203804 2.899170 3.866907 3.536178 3.060148 19 O 1.942764 1.414691 2.053054 2.403962 2.622837 20 O 1.269474 2.225152 2.537916 3.584931 3.820803 11 12 13 14 15 11 H 0.000000 12 C 2.157906 0.000000 13 H 2.517185 1.091154 0.000000 14 H 2.491662 1.089206 1.763344 0.000000 15 H 3.067473 1.088984 1.762993 1.763512 0.000000 16 O 3.112854 4.512592 5.027502 5.122287 4.848736 17 O 3.572246 4.435627 5.177729 4.983769 4.508063 18 H 4.139459 4.718535 5.391146 5.405887 4.618873 19 O 3.319474 2.993263 3.389763 3.973721 2.719390 20 O 4.317988 4.295294 4.512840 5.312564 4.051719 16 17 18 19 20 16 O 0.000000 17 O 1.418270 0.000000 18 H 1.897219 0.968865 0.000000 19 O 3.085810 2.839543 2.503646 0.000000 20 O 3.250987 3.214684 2.567533 1.393625 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591009 -1.465294 -1.134863 2 1 0 1.133450 -2.427077 -0.889433 3 1 0 1.410730 -1.258292 -2.187945 4 1 0 2.663176 -1.545508 -0.968009 5 6 0 1.004951 -0.368743 -0.296973 6 1 0 1.224026 0.843709 -0.782964 7 6 0 -0.505162 -0.061037 -0.487161 8 1 0 -0.717105 -0.328623 -1.529461 9 6 0 -1.468896 -0.753122 0.452017 10 1 0 -1.260932 -0.432417 1.471150 11 1 0 -1.258125 -1.823972 0.403478 12 6 0 -2.926365 -0.491869 0.088779 13 1 0 -3.143847 -0.821008 -0.928564 14 1 0 -3.591502 -1.028063 0.764397 15 1 0 -3.160307 0.569629 0.154949 16 8 0 1.498738 -0.495381 0.973052 17 8 0 1.021674 0.522648 1.837643 18 1 0 1.230203 1.341630 1.363845 19 8 0 -0.601249 1.343026 -0.343207 20 8 0 0.492963 1.848505 -1.042767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583929 1.2322944 1.1602045 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 517.5464594754 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 = 517.5343662584 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000393 0.000004 0.000023 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.812701632 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 -0.000000461 -0.000001290 0.000000518 2 1 -0.000001520 -0.000000832 -0.000000197 3 1 -0.000000053 -0.000000713 0.000000206 4 1 -0.000000733 -0.000002012 0.000000659 5 6 0.000000078 -0.000000745 0.000000839 6 1 0.000000599 -0.000000749 -0.000000784 7 6 0.000000220 0.000000482 -0.000000451 8 1 0.000000334 0.000000624 -0.000000212 9 6 -0.000000457 0.000000620 -0.000000389 10 1 -0.000000079 0.000000458 0.000000039 11 1 -0.000001145 0.000000547 -0.000000547 12 6 -0.000000209 0.000001816 -0.000000510 13 1 -0.000000219 0.000001969 -0.000000694 14 1 -0.000000640 0.000002159 -0.000000765 15 1 0.000000598 0.000001919 -0.000000569 16 8 -0.000000425 -0.000000464 0.000001134 17 8 0.000000791 -0.000001877 -0.000000026 18 1 0.000000863 -0.000001792 0.000001037 19 8 0.000001838 0.000000765 -0.000000691 20 8 0.000000619 -0.000000885 0.000001404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002159 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001824 RMS 0.000000348 Search for a saddle point. Step number 8 out of a maximum of 113 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08563 0.00028 0.00185 0.00220 0.00466 Eigenvalues --- 0.00769 0.01200 0.01778 0.02331 0.03039 Eigenvalues --- 0.03366 0.03637 0.03790 0.04321 0.04366 Eigenvalues --- 0.04499 0.04548 0.04841 0.05911 0.06944 Eigenvalues --- 0.07333 0.09181 0.10238 0.11817 0.12079 Eigenvalues --- 0.12174 0.12748 0.13692 0.14121 0.14731 Eigenvalues --- 0.15920 0.17254 0.18691 0.20057 0.20683 Eigenvalues --- 0.23440 0.25152 0.27467 0.28115 0.29067 Eigenvalues --- 0.29899 0.30807 0.32261 0.32298 0.32461 Eigenvalues --- 0.32704 0.32994 0.33156 0.33448 0.33611 Eigenvalues --- 0.33773 0.33937 0.45769 0.47240 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.73322 0.59505 0.14152 0.11819 -0.10671 A13 R6 D5 A35 D2 1 0.07990 -0.06752 -0.06379 0.06353 -0.06001 RFO step: Lambda0=3.740965870D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022754 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R2 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 R3 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R4 2.83330 0.00000 0.00000 0.00000 0.00000 2.83330 R5 2.50289 0.00000 0.00000 0.00002 0.00002 2.50290 R6 2.93443 0.00000 0.00000 0.00000 0.00000 2.93443 R7 2.58611 0.00000 0.00000 0.00001 0.00001 2.58612 R8 2.39896 0.00000 0.00000 -0.00001 -0.00001 2.39895 R9 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R10 2.85956 0.00000 0.00000 0.00000 0.00000 2.85956 R11 2.67338 0.00000 0.00000 0.00000 0.00000 2.67337 R12 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R13 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R16 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R17 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R18 2.68014 0.00000 0.00000 -0.00001 -0.00001 2.68013 R19 1.83089 0.00000 0.00000 -0.00001 -0.00001 1.83088 R20 2.63357 0.00000 0.00000 -0.00001 -0.00001 2.63356 A1 1.89159 0.00000 0.00000 -0.00001 -0.00001 1.89157 A2 1.88938 0.00000 0.00000 0.00001 0.00001 1.88939 A3 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A4 1.90251 0.00000 0.00000 0.00001 0.00001 1.90251 A5 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A6 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A7 1.98209 0.00000 0.00000 0.00002 0.00002 1.98211 A8 2.04498 0.00000 0.00000 -0.00004 -0.00004 2.04494 A9 1.88590 0.00000 0.00000 0.00000 0.00000 1.88590 A10 1.50527 0.00000 0.00000 -0.00001 -0.00001 1.50525 A11 1.94502 0.00000 0.00000 0.00004 0.00004 1.94506 A12 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A13 2.35238 0.00000 0.00000 0.00000 0.00000 2.35238 A14 1.82965 0.00000 0.00000 -0.00001 -0.00001 1.82964 A15 2.04060 0.00000 0.00000 -0.00001 -0.00001 2.04059 A16 1.82374 0.00000 0.00000 0.00001 0.00001 1.82375 A17 1.93389 0.00000 0.00000 0.00001 0.00001 1.93390 A18 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A19 1.92571 0.00000 0.00000 0.00001 0.00001 1.92572 A20 1.90147 0.00000 0.00000 -0.00001 -0.00001 1.90146 A21 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A22 1.96340 0.00000 0.00000 0.00001 0.00001 1.96340 A23 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 A24 1.93397 0.00000 0.00000 0.00000 0.00000 1.93397 A25 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A26 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A27 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A28 1.93684 0.00000 0.00000 0.00000 0.00000 1.93684 A29 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A30 1.88374 0.00000 0.00000 0.00000 0.00000 1.88375 A31 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A32 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A33 1.80929 0.00000 0.00000 -0.00001 -0.00001 1.80929 A34 1.82924 0.00000 0.00000 0.00000 0.00000 1.82924 A35 1.63317 0.00000 0.00000 0.00001 0.00001 1.63318 D1 -2.82865 0.00000 0.00000 0.00074 0.00074 -2.82791 D2 -1.11380 0.00000 0.00000 0.00071 0.00071 -1.11309 D3 1.28737 0.00000 0.00000 0.00068 0.00068 1.28805 D4 -0.74141 0.00000 0.00000 0.00072 0.00072 -0.74070 D5 0.97344 0.00000 0.00000 0.00069 0.00069 0.97413 D6 -2.90858 0.00000 0.00000 0.00066 0.00066 -2.90792 D7 1.35868 0.00000 0.00000 0.00072 0.00072 1.35940 D8 3.07353 0.00000 0.00000 0.00069 0.00069 3.07422 D9 -0.80849 0.00000 0.00000 0.00066 0.00066 -0.80783 D10 2.24862 0.00000 0.00000 0.00000 0.00000 2.24862 D11 0.18785 0.00000 0.00000 0.00005 0.00005 0.18790 D12 -1.89979 0.00000 0.00000 0.00004 0.00004 -1.89975 D13 -0.50931 0.00000 0.00000 -0.00002 -0.00002 -0.50934 D14 1.63966 0.00000 0.00000 -0.00003 -0.00003 1.63963 D15 -2.50966 0.00000 0.00000 -0.00002 -0.00002 -2.50968 D16 1.49126 0.00000 0.00000 -0.00002 -0.00002 1.49124 D17 -2.64296 0.00000 0.00000 -0.00002 -0.00002 -2.64298 D18 -0.50909 0.00000 0.00000 -0.00002 -0.00002 -0.50911 D19 -2.82900 0.00000 0.00000 0.00001 0.00001 -2.82898 D20 -0.68003 0.00000 0.00000 0.00001 0.00001 -0.68002 D21 1.45384 0.00000 0.00000 0.00001 0.00001 1.45385 D22 3.11819 0.00000 0.00000 0.00008 0.00008 3.11826 D23 0.92893 0.00000 0.00000 0.00003 0.00003 0.92896 D24 -0.77853 0.00000 0.00000 0.00003 0.00003 -0.77850 D25 0.22853 0.00000 0.00000 -0.00005 -0.00005 0.22847 D26 1.09127 0.00000 0.00000 -0.00003 -0.00003 1.09124 D27 -0.92649 0.00000 0.00000 -0.00003 -0.00003 -0.92652 D28 -3.04035 0.00000 0.00000 -0.00003 -0.00003 -3.04038 D29 -3.09751 0.00000 0.00000 -0.00005 -0.00005 -3.09756 D30 1.16791 0.00000 0.00000 -0.00004 -0.00004 1.16787 D31 -0.94595 0.00000 0.00000 -0.00004 -0.00004 -0.94599 D32 -0.98873 0.00000 0.00000 -0.00004 -0.00004 -0.98877 D33 -3.00649 0.00000 0.00000 -0.00003 -0.00003 -3.00653 D34 1.16283 0.00000 0.00000 -0.00003 -0.00003 1.16280 D35 0.73534 0.00000 0.00000 0.00000 0.00000 0.73534 D36 -1.21305 0.00000 0.00000 0.00001 0.00001 -1.21305 D37 2.94274 0.00000 0.00000 -0.00001 -0.00001 2.94273 D38 1.01873 0.00000 0.00000 0.00011 0.00011 1.01884 D39 3.11120 0.00000 0.00000 0.00011 0.00011 3.11131 D40 -1.07789 0.00000 0.00000 0.00011 0.00011 -1.07778 D41 -3.13116 0.00000 0.00000 0.00011 0.00011 -3.13105 D42 -1.03869 0.00000 0.00000 0.00011 0.00011 -1.03858 D43 1.05541 0.00000 0.00000 0.00011 0.00011 1.05552 D44 -1.06837 0.00000 0.00000 0.00011 0.00011 -1.06826 D45 1.02410 0.00000 0.00000 0.00011 0.00011 1.02421 D46 3.11820 0.00000 0.00000 0.00011 0.00011 3.11831 D47 -0.92186 0.00000 0.00000 -0.00019 -0.00019 -0.92205 D48 -0.55558 0.00000 0.00000 0.00002 0.00002 -0.55556 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.789439D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4993 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3245 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5528 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3685 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2695 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5132 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4147 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5246 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(12,15) 1.089 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4183 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9689 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3936 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.38 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2533 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0056 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6887 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6954 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.5656 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.1685 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.0539 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.2454 -DE/DX = 0.0 ! ! A11 A(6,5,16) 111.4417 -DE/DX = 0.0 ! ! A12 A(7,5,16) 118.8746 -DE/DX = 0.0 ! ! A13 A(5,6,20) 134.7814 -DE/DX = 0.0 ! ! A14 A(5,7,8) 104.8314 -DE/DX = 0.0 ! ! A15 A(5,7,9) 116.9178 -DE/DX = 0.0 ! ! A16 A(5,7,19) 104.4928 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.8038 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.0092 -DE/DX = 0.0 ! ! A19 A(9,7,19) 110.3352 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.9462 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.329 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.4944 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0705 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.8081 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9875 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.1606 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.5872 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.9727 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.946 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9306 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1181 -DE/DX = 0.0 ! ! A32 A(5,16,17) 112.2065 -DE/DX = 0.0 ! ! A33 A(16,17,18) 103.6649 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.8077 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.574 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -162.0696 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -63.8158 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 73.761 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -42.4797 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 55.7741 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -166.6492 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 77.8464 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.1001 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -46.3231 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 128.8363 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 10.763 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -108.8502 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -29.1814 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 93.9455 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -143.793 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 85.4428 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -151.4303 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -29.1688 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -162.0895 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -38.9626 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 83.2989 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 178.659 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) 53.2236 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -44.6064 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 13.0935 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 62.5252 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -53.0839 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -174.1992 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -177.4745 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 66.9163 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -54.199 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -56.6503 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -172.2595 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 66.6252 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 42.1318 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -69.5029 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 168.6064 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.3687 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.2585 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.7585 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.4023 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.5124 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.4705 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.2132 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.6767 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.6596 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) -52.8184 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -31.8324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605596 -1.534983 -1.013741 2 1 0 1.148731 -2.479693 -0.708095 3 1 0 1.438388 -1.402366 -2.080881 4 1 0 2.675784 -1.598132 -0.827929 5 6 0 1.004107 -0.385905 -0.261558 6 1 0 1.224670 0.791014 -0.827626 7 6 0 -0.504597 -0.099598 -0.492067 8 1 0 -0.701689 -0.439831 -1.515937 9 6 0 -1.477831 -0.729680 0.480369 10 1 0 -1.284627 -0.338082 1.477393 11 1 0 -1.262110 -1.800263 0.508953 12 6 0 -2.931426 -0.501448 0.081142 13 1 0 -3.134136 -0.901383 -0.913634 14 1 0 -3.603243 -0.992807 0.783707 15 1 0 -3.170510 0.560913 0.070496 16 8 0 1.481606 -0.421764 1.020447 17 8 0 0.989066 0.651372 1.806115 18 1 0 1.200514 1.436565 1.279369 19 8 0 -0.608250 1.310574 -0.447113 20 8 0 0.493042 1.771756 -1.165903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092988 0.000000 3 H 1.088270 1.768920 0.000000 4 H 1.088033 1.767314 1.771824 0.000000 5 C 1.499317 2.145754 2.128786 2.141209 0.000000 6 H 2.364320 3.273772 2.535200 2.795309 1.324470 7 C 2.604878 2.906031 2.827848 3.531746 1.552834 8 H 2.602906 2.870139 2.413621 3.636253 2.118045 9 C 3.519716 3.372510 3.939142 4.440537 2.613169 10 H 3.998964 3.909487 4.605304 4.752588 2.874811 11 H 3.257716 2.784778 3.762746 4.163547 2.780259 12 C 4.780327 4.602611 4.957950 5.785320 3.952115 13 H 4.782942 4.569055 4.745675 5.852177 4.220898 14 H 5.536857 5.197842 5.813058 6.510758 4.763254 15 H 5.327245 5.339226 5.452048 6.296649 4.293501 16 O 2.322187 2.708087 3.252950 2.495275 1.368513 17 O 3.621029 4.018745 4.419103 3.852723 2.313318 18 H 3.775255 4.392013 4.405383 3.978256 2.394667 19 O 3.649573 4.185836 3.770673 4.403462 2.347801 20 O 3.492199 4.326007 3.435974 4.029235 2.394687 6 7 8 9 10 6 H 0.000000 7 C 1.973868 0.000000 8 H 2.387385 1.096773 0.000000 9 C 3.365542 1.513215 2.161399 0.000000 10 H 3.589505 2.131688 3.051261 1.088455 0.000000 11 H 3.832133 2.113795 2.503004 1.092475 1.753955 12 C 4.446285 2.525777 2.743389 1.524601 2.165214 13 H 4.676623 2.781197 2.548058 2.171652 3.074899 14 H 5.393251 3.468001 3.743416 2.163013 2.507160 15 H 4.491901 2.803541 3.100538 2.167669 2.518751 16 O 2.225359 2.517239 3.346691 3.024031 2.804968 17 O 2.647943 2.841941 3.883993 3.122577 2.501351 18 H 2.203804 2.899170 3.866907 3.536178 3.060148 19 O 1.942764 1.414691 2.053054 2.403962 2.622837 20 O 1.269474 2.225152 2.537916 3.584931 3.820803 11 12 13 14 15 11 H 0.000000 12 C 2.157906 0.000000 13 H 2.517185 1.091154 0.000000 14 H 2.491662 1.089206 1.763344 0.000000 15 H 3.067473 1.088984 1.762993 1.763512 0.000000 16 O 3.112854 4.512592 5.027502 5.122287 4.848736 17 O 3.572246 4.435627 5.177729 4.983769 4.508063 18 H 4.139459 4.718535 5.391146 5.405887 4.618873 19 O 3.319474 2.993263 3.389763 3.973721 2.719390 20 O 4.317988 4.295294 4.512840 5.312564 4.051719 16 17 18 19 20 16 O 0.000000 17 O 1.418270 0.000000 18 H 1.897219 0.968865 0.000000 19 O 3.085810 2.839543 2.503646 0.000000 20 O 3.250987 3.214684 2.567533 1.393625 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591009 -1.465294 -1.134863 2 1 0 1.133450 -2.427077 -0.889433 3 1 0 1.410730 -1.258292 -2.187945 4 1 0 2.663176 -1.545508 -0.968009 5 6 0 1.004951 -0.368743 -0.296973 6 1 0 1.224026 0.843709 -0.782964 7 6 0 -0.505162 -0.061037 -0.487161 8 1 0 -0.717105 -0.328623 -1.529461 9 6 0 -1.468896 -0.753122 0.452017 10 1 0 -1.260932 -0.432417 1.471150 11 1 0 -1.258125 -1.823972 0.403478 12 6 0 -2.926365 -0.491869 0.088779 13 1 0 -3.143847 -0.821008 -0.928564 14 1 0 -3.591502 -1.028063 0.764397 15 1 0 -3.160307 0.569629 0.154949 16 8 0 1.498738 -0.495381 0.973052 17 8 0 1.021674 0.522648 1.837643 18 1 0 1.230203 1.341630 1.363845 19 8 0 -0.601249 1.343026 -0.343207 20 8 0 0.492963 1.848505 -1.042767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583929 1.2322944 1.1602045 ********************************************************************** 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 -- -19.35956 -19.33038 -19.32382 -19.30984 -10.37973 Alpha occ. eigenvalues -- -10.36255 -10.30669 -10.29720 -10.28140 -1.27935 Alpha occ. eigenvalues -- -1.25080 -1.05729 -0.99155 -0.89962 -0.87113 Alpha occ. eigenvalues -- -0.80100 -0.73758 -0.70795 -0.64378 -0.63561 Alpha occ. eigenvalues -- -0.59955 -0.57803 -0.55590 -0.54364 -0.53409 Alpha occ. eigenvalues -- -0.52116 -0.50645 -0.50007 -0.48021 -0.46437 Alpha occ. eigenvalues -- -0.45934 -0.44064 -0.43575 -0.41918 -0.39617 Alpha occ. eigenvalues -- -0.34664 -0.31040 Alpha virt. eigenvalues -- 0.02662 0.03367 0.03958 0.04139 0.05210 Alpha virt. eigenvalues -- 0.05574 0.05740 0.06454 0.06910 0.07873 Alpha virt. eigenvalues -- 0.08289 0.08493 0.09648 0.09957 0.11140 Alpha virt. eigenvalues -- 0.11484 0.11504 0.11851 0.12810 0.13204 Alpha virt. eigenvalues -- 0.13230 0.13684 0.14425 0.14861 0.15023 Alpha virt. eigenvalues -- 0.15466 0.15833 0.16794 0.17050 0.17266 Alpha virt. eigenvalues -- 0.18225 0.19218 0.19553 0.20650 0.20824 Alpha virt. eigenvalues -- 0.21025 0.21644 0.22122 0.22733 0.23467 Alpha virt. eigenvalues -- 0.23924 0.24254 0.24485 0.24614 0.25199 Alpha virt. eigenvalues -- 0.26040 0.26369 0.26704 0.27421 0.27769 Alpha virt. eigenvalues -- 0.27996 0.28699 0.29026 0.29378 0.30053 Alpha virt. eigenvalues -- 0.30444 0.32110 0.32290 0.33193 0.33453 Alpha virt. eigenvalues -- 0.33925 0.34115 0.34623 0.34993 0.35389 Alpha virt. eigenvalues -- 0.36119 0.36424 0.37055 0.37844 0.38514 Alpha virt. eigenvalues -- 0.38582 0.38801 0.39325 0.39545 0.39897 Alpha virt. eigenvalues -- 0.40874 0.41257 0.41379 0.42103 0.42401 Alpha virt. eigenvalues -- 0.42805 0.43489 0.43823 0.44029 0.44773 Alpha virt. eigenvalues -- 0.45635 0.45685 0.46310 0.46856 0.47701 Alpha virt. eigenvalues -- 0.48109 0.48598 0.49053 0.49235 0.49660 Alpha virt. eigenvalues -- 0.50258 0.50893 0.51464 0.51738 0.52705 Alpha virt. eigenvalues -- 0.52920 0.53313 0.54369 0.54570 0.54831 Alpha virt. eigenvalues -- 0.55186 0.56317 0.57366 0.57593 0.58798 Alpha virt. eigenvalues -- 0.59010 0.59609 0.60020 0.60866 0.61001 Alpha virt. eigenvalues -- 0.61691 0.62383 0.63093 0.65025 0.65364 Alpha virt. eigenvalues -- 0.66058 0.66377 0.67528 0.68431 0.69240 Alpha virt. eigenvalues -- 0.69743 0.70228 0.70935 0.72790 0.73075 Alpha virt. eigenvalues -- 0.73569 0.74711 0.75647 0.76550 0.76787 Alpha virt. eigenvalues -- 0.77678 0.77949 0.78737 0.79374 0.79712 Alpha virt. eigenvalues -- 0.80816 0.81022 0.82009 0.82522 0.82912 Alpha virt. eigenvalues -- 0.83138 0.84210 0.84914 0.85453 0.86041 Alpha virt. eigenvalues -- 0.86547 0.87482 0.88246 0.88764 0.89462 Alpha virt. eigenvalues -- 0.89855 0.90771 0.91697 0.92697 0.93002 Alpha virt. eigenvalues -- 0.93074 0.94299 0.94845 0.95055 0.95800 Alpha virt. eigenvalues -- 0.96199 0.96964 0.97707 0.98110 0.98820 Alpha virt. eigenvalues -- 0.99816 0.99980 1.00631 1.01108 1.01681 Alpha virt. eigenvalues -- 1.02116 1.02624 1.03033 1.03713 1.04338 Alpha virt. eigenvalues -- 1.05126 1.06552 1.07492 1.08584 1.08917 Alpha virt. eigenvalues -- 1.09554 1.09999 1.10514 1.10899 1.11045 Alpha virt. eigenvalues -- 1.12101 1.13036 1.13804 1.14369 1.15094 Alpha virt. eigenvalues -- 1.15703 1.16538 1.17671 1.18280 1.18606 Alpha virt. eigenvalues -- 1.19872 1.20626 1.20924 1.21942 1.22548 Alpha virt. eigenvalues -- 1.23428 1.24216 1.25066 1.26164 1.26674 Alpha virt. eigenvalues -- 1.26985 1.27536 1.28167 1.28491 1.29929 Alpha virt. eigenvalues -- 1.30112 1.31568 1.32113 1.32470 1.34180 Alpha virt. eigenvalues -- 1.35240 1.35962 1.37388 1.38059 1.38362 Alpha virt. eigenvalues -- 1.39238 1.39632 1.41510 1.42033 1.43010 Alpha virt. eigenvalues -- 1.43712 1.44666 1.45636 1.46777 1.47501 Alpha virt. eigenvalues -- 1.47814 1.49046 1.49565 1.49955 1.50826 Alpha virt. eigenvalues -- 1.51530 1.52216 1.52837 1.53618 1.54220 Alpha virt. eigenvalues -- 1.54622 1.55963 1.56427 1.56664 1.57351 Alpha virt. eigenvalues -- 1.58054 1.58166 1.59672 1.60223 1.60853 Alpha virt. eigenvalues -- 1.61309 1.62161 1.62734 1.63174 1.63949 Alpha virt. eigenvalues -- 1.64198 1.65765 1.66829 1.66962 1.67965 Alpha virt. eigenvalues -- 1.68972 1.69823 1.70809 1.71559 1.71872 Alpha virt. eigenvalues -- 1.72175 1.73320 1.73509 1.74931 1.76077 Alpha virt. eigenvalues -- 1.76815 1.77195 1.77745 1.79654 1.80485 Alpha virt. eigenvalues -- 1.81445 1.82619 1.82843 1.83120 1.85102 Alpha virt. eigenvalues -- 1.85733 1.86835 1.87511 1.89307 1.89826 Alpha virt. eigenvalues -- 1.90627 1.91837 1.92485 1.94050 1.94936 Alpha virt. eigenvalues -- 1.96569 1.97350 1.98125 1.99894 2.01054 Alpha virt. eigenvalues -- 2.02236 2.03986 2.04449 2.04893 2.06820 Alpha virt. eigenvalues -- 2.07536 2.08637 2.09170 2.09627 2.10732 Alpha virt. eigenvalues -- 2.11785 2.13241 2.13930 2.14916 2.15698 Alpha virt. eigenvalues -- 2.16219 2.18109 2.19136 2.20100 2.20896 Alpha virt. eigenvalues -- 2.21598 2.22961 2.24562 2.26215 2.27068 Alpha virt. eigenvalues -- 2.28267 2.28565 2.29304 2.30574 2.33840 Alpha virt. eigenvalues -- 2.35941 2.37051 2.37960 2.39744 2.40663 Alpha virt. eigenvalues -- 2.42200 2.43150 2.43721 2.45858 2.46475 Alpha virt. eigenvalues -- 2.47799 2.49026 2.50577 2.51620 2.52751 Alpha virt. eigenvalues -- 2.54659 2.58125 2.58674 2.59975 2.60240 Alpha virt. eigenvalues -- 2.61447 2.64229 2.65457 2.65879 2.68810 Alpha virt. eigenvalues -- 2.69757 2.71836 2.72526 2.74657 2.75523 Alpha virt. eigenvalues -- 2.77506 2.80101 2.82546 2.84196 2.87554 Alpha virt. eigenvalues -- 2.88275 2.90196 2.91168 2.92591 2.93964 Alpha virt. eigenvalues -- 2.94901 2.96230 2.98699 3.00400 3.03738 Alpha virt. eigenvalues -- 3.05026 3.06989 3.10401 3.11347 3.11966 Alpha virt. eigenvalues -- 3.13027 3.18542 3.19526 3.20792 3.21888 Alpha virt. eigenvalues -- 3.23585 3.23780 3.24839 3.26066 3.26624 Alpha virt. eigenvalues -- 3.29571 3.30318 3.31983 3.33426 3.36099 Alpha virt. eigenvalues -- 3.36889 3.38338 3.39172 3.41252 3.41858 Alpha virt. eigenvalues -- 3.42704 3.44422 3.44907 3.45114 3.47108 Alpha virt. eigenvalues -- 3.49649 3.51436 3.51975 3.52606 3.54048 Alpha virt. eigenvalues -- 3.54515 3.55293 3.57478 3.58577 3.59559 Alpha virt. eigenvalues -- 3.62579 3.63812 3.65404 3.67418 3.67850 Alpha virt. eigenvalues -- 3.68616 3.69782 3.70961 3.72176 3.73050 Alpha virt. eigenvalues -- 3.74793 3.75318 3.76556 3.78672 3.80068 Alpha virt. eigenvalues -- 3.80765 3.81674 3.82330 3.83474 3.85698 Alpha virt. eigenvalues -- 3.86778 3.88289 3.90628 3.92247 3.93533 Alpha virt. eigenvalues -- 3.94671 3.96268 3.97148 3.97912 3.99669 Alpha virt. eigenvalues -- 4.02489 4.03033 4.03450 4.04022 4.04904 Alpha virt. eigenvalues -- 4.06586 4.09193 4.09765 4.10337 4.13000 Alpha virt. eigenvalues -- 4.15660 4.16604 4.17481 4.18558 4.20673 Alpha virt. eigenvalues -- 4.22445 4.23576 4.25460 4.27364 4.28905 Alpha virt. eigenvalues -- 4.29818 4.30295 4.32190 4.33315 4.34001 Alpha virt. eigenvalues -- 4.35568 4.39071 4.39934 4.42403 4.43035 Alpha virt. eigenvalues -- 4.43887 4.47316 4.47780 4.48522 4.51037 Alpha virt. eigenvalues -- 4.52454 4.53419 4.55101 4.55680 4.57318 Alpha virt. eigenvalues -- 4.57784 4.59331 4.60857 4.61854 4.62720 Alpha virt. eigenvalues -- 4.64359 4.65601 4.66741 4.68942 4.69546 Alpha virt. eigenvalues -- 4.72269 4.74229 4.75290 4.77324 4.78983 Alpha virt. eigenvalues -- 4.80399 4.81431 4.82867 4.84556 4.85998 Alpha virt. eigenvalues -- 4.89105 4.89866 4.91920 4.94490 4.96745 Alpha virt. eigenvalues -- 4.98062 4.99790 5.00457 5.01211 5.03159 Alpha virt. eigenvalues -- 5.05480 5.06790 5.08488 5.09970 5.11010 Alpha virt. eigenvalues -- 5.12237 5.12936 5.16061 5.18591 5.18848 Alpha virt. eigenvalues -- 5.19765 5.20783 5.22962 5.23565 5.25469 Alpha virt. eigenvalues -- 5.28125 5.28659 5.32652 5.35563 5.36880 Alpha virt. eigenvalues -- 5.38004 5.39745 5.41876 5.43071 5.44735 Alpha virt. eigenvalues -- 5.48989 5.50831 5.52439 5.54578 5.57797 Alpha virt. eigenvalues -- 5.63801 5.66301 5.67746 5.70542 5.71544 Alpha virt. eigenvalues -- 5.74829 5.77992 5.85236 5.87417 5.87813 Alpha virt. eigenvalues -- 5.92252 5.92296 5.94961 5.97824 5.99353 Alpha virt. eigenvalues -- 6.03230 6.05632 6.07435 6.10651 6.14400 Alpha virt. eigenvalues -- 6.18078 6.23485 6.28463 6.30244 6.33231 Alpha virt. eigenvalues -- 6.35417 6.44853 6.46548 6.49142 6.50300 Alpha virt. eigenvalues -- 6.51148 6.54525 6.56282 6.57868 6.59852 Alpha virt. eigenvalues -- 6.63009 6.65235 6.66459 6.67318 6.69968 Alpha virt. eigenvalues -- 6.73812 6.76478 6.77691 6.77960 6.81391 Alpha virt. eigenvalues -- 6.90979 6.92643 6.95777 6.97373 6.99107 Alpha virt. eigenvalues -- 7.00690 7.01790 7.03960 7.05998 7.07120 Alpha virt. eigenvalues -- 7.10956 7.11979 7.13495 7.16715 7.20582 Alpha virt. eigenvalues -- 7.29080 7.32992 7.35982 7.40696 7.42754 Alpha virt. eigenvalues -- 7.48931 7.54165 7.63356 7.69004 7.71848 Alpha virt. eigenvalues -- 7.88508 7.94149 8.00832 8.19867 8.41805 Alpha virt. eigenvalues -- 8.46448 14.27354 15.23974 15.52438 15.66610 Alpha virt. eigenvalues -- 17.23098 17.43774 18.26374 18.57347 19.03560 Beta occ. eigenvalues -- -19.35595 -19.33015 -19.32200 -19.29910 -10.37386 Beta occ. eigenvalues -- -10.36220 -10.30692 -10.29713 -10.28131 -1.27333 Beta occ. eigenvalues -- -1.23882 -1.05201 -0.97397 -0.89099 -0.86669 Beta occ. eigenvalues -- -0.79631 -0.73045 -0.70490 -0.63276 -0.62205 Beta occ. eigenvalues -- -0.58862 -0.57296 -0.54836 -0.53435 -0.52892 Beta occ. eigenvalues -- -0.51641 -0.50275 -0.49306 -0.47113 -0.45642 Beta occ. eigenvalues -- -0.44919 -0.43598 -0.42768 -0.40721 -0.37559 Beta occ. eigenvalues -- -0.32793 Beta virt. eigenvalues -- -0.05878 0.02796 0.03403 0.04008 0.04240 Beta virt. eigenvalues -- 0.05305 0.05641 0.05760 0.06553 0.06994 Beta virt. eigenvalues -- 0.07968 0.08352 0.08722 0.09749 0.10056 Beta virt. eigenvalues -- 0.11257 0.11538 0.11616 0.12006 0.12978 Beta virt. eigenvalues -- 0.13290 0.13447 0.13895 0.14496 0.14974 Beta virt. eigenvalues -- 0.15082 0.15662 0.15909 0.16893 0.17121 Beta virt. eigenvalues -- 0.17324 0.18358 0.19310 0.19645 0.20895 Beta virt. eigenvalues -- 0.20968 0.21223 0.22032 0.22254 0.22859 Beta virt. eigenvalues -- 0.23628 0.24042 0.24352 0.24660 0.24939 Beta virt. eigenvalues -- 0.25311 0.26192 0.26486 0.26900 0.27675 Beta virt. eigenvalues -- 0.27858 0.28201 0.29089 0.29207 0.29662 Beta virt. eigenvalues -- 0.30247 0.30597 0.32225 0.32410 0.33325 Beta virt. eigenvalues -- 0.33580 0.34025 0.34248 0.34889 0.35145 Beta virt. eigenvalues -- 0.35661 0.36243 0.36497 0.37095 0.37942 Beta virt. eigenvalues -- 0.38605 0.38734 0.38953 0.39444 0.39604 Beta virt. eigenvalues -- 0.39949 0.40948 0.41349 0.41588 0.42244 Beta virt. eigenvalues -- 0.42555 0.43002 0.43570 0.44061 0.44144 Beta virt. eigenvalues -- 0.44841 0.45766 0.45825 0.46443 0.47030 Beta virt. eigenvalues -- 0.47929 0.48158 0.48699 0.49154 0.49355 Beta virt. eigenvalues -- 0.49752 0.50321 0.50970 0.51550 0.51829 Beta virt. eigenvalues -- 0.52799 0.53087 0.53412 0.54458 0.54641 Beta virt. eigenvalues -- 0.54922 0.55283 0.56394 0.57558 0.57783 Beta virt. eigenvalues -- 0.58890 0.59111 0.59724 0.60107 0.60961 Beta virt. eigenvalues -- 0.61140 0.61856 0.62434 0.63178 0.65217 Beta virt. eigenvalues -- 0.65454 0.66212 0.66430 0.67644 0.68500 Beta virt. eigenvalues -- 0.69367 0.69859 0.70334 0.71027 0.72830 Beta virt. eigenvalues -- 0.73132 0.73667 0.74785 0.75703 0.76720 Beta virt. eigenvalues -- 0.76890 0.77754 0.78134 0.78799 0.79492 Beta virt. eigenvalues -- 0.79858 0.80880 0.81137 0.82164 0.82630 Beta virt. eigenvalues -- 0.82963 0.83206 0.84334 0.84961 0.85545 Beta virt. eigenvalues -- 0.86107 0.86598 0.87575 0.88334 0.88830 Beta virt. eigenvalues -- 0.89570 0.89927 0.90940 0.91757 0.92835 Beta virt. eigenvalues -- 0.93067 0.93211 0.94433 0.94943 0.95085 Beta virt. eigenvalues -- 0.95892 0.96313 0.97088 0.97774 0.98231 Beta virt. eigenvalues -- 0.98933 0.99952 1.00061 1.00719 1.01241 Beta virt. eigenvalues -- 1.01749 1.02186 1.02817 1.03124 1.03903 Beta virt. eigenvalues -- 1.04436 1.05212 1.06647 1.07529 1.08649 Beta virt. eigenvalues -- 1.09000 1.09630 1.10068 1.10638 1.10974 Beta virt. eigenvalues -- 1.11103 1.12225 1.13114 1.13950 1.14402 Beta virt. eigenvalues -- 1.15190 1.15772 1.16591 1.17745 1.18381 Beta virt. eigenvalues -- 1.18683 1.19969 1.20665 1.21005 1.22118 Beta virt. eigenvalues -- 1.22645 1.23493 1.24273 1.25169 1.26236 Beta virt. eigenvalues -- 1.26716 1.27113 1.27606 1.28223 1.28531 Beta virt. eigenvalues -- 1.30040 1.30193 1.31746 1.32199 1.32519 Beta virt. eigenvalues -- 1.34227 1.35298 1.35992 1.37457 1.38155 Beta virt. eigenvalues -- 1.38565 1.39333 1.39746 1.41618 1.42127 Beta virt. eigenvalues -- 1.43174 1.43835 1.44760 1.45701 1.46944 Beta virt. eigenvalues -- 1.47728 1.47988 1.49149 1.49631 1.50253 Beta virt. eigenvalues -- 1.50938 1.51624 1.52358 1.52919 1.53691 Beta virt. eigenvalues -- 1.54295 1.54688 1.56063 1.56608 1.56788 Beta virt. eigenvalues -- 1.57452 1.58139 1.58286 1.59744 1.60352 Beta virt. eigenvalues -- 1.60953 1.61555 1.62286 1.62825 1.63295 Beta virt. eigenvalues -- 1.64094 1.64374 1.65877 1.66938 1.67063 Beta virt. eigenvalues -- 1.68107 1.69073 1.70062 1.71012 1.71735 Beta virt. eigenvalues -- 1.71943 1.72294 1.73572 1.73658 1.75002 Beta virt. eigenvalues -- 1.76178 1.76892 1.77312 1.77892 1.79781 Beta virt. eigenvalues -- 1.80723 1.81638 1.82905 1.82971 1.83335 Beta virt. eigenvalues -- 1.85246 1.85909 1.86935 1.87824 1.89409 Beta virt. eigenvalues -- 1.89902 1.90777 1.92027 1.92805 1.94128 Beta virt. eigenvalues -- 1.95195 1.96746 1.97598 1.98332 2.00156 Beta virt. eigenvalues -- 2.01252 2.02450 2.04175 2.04736 2.05005 Beta virt. eigenvalues -- 2.06979 2.07621 2.08723 2.09311 2.09811 Beta virt. eigenvalues -- 2.10906 2.11956 2.13313 2.14097 2.15003 Beta virt. eigenvalues -- 2.15854 2.16350 2.18308 2.19269 2.20407 Beta virt. eigenvalues -- 2.21050 2.21790 2.23150 2.24765 2.26509 Beta virt. eigenvalues -- 2.27381 2.28468 2.28801 2.29523 2.30859 Beta virt. eigenvalues -- 2.34052 2.36162 2.37274 2.38283 2.39978 Beta virt. eigenvalues -- 2.40877 2.42611 2.43476 2.43881 2.46117 Beta virt. eigenvalues -- 2.46738 2.48094 2.49273 2.50916 2.51903 Beta virt. eigenvalues -- 2.52996 2.54981 2.58328 2.59039 2.60383 Beta virt. eigenvalues -- 2.60565 2.61727 2.64607 2.65672 2.66228 Beta virt. eigenvalues -- 2.69012 2.70029 2.72115 2.72696 2.74916 Beta virt. eigenvalues -- 2.75825 2.77786 2.80376 2.82810 2.84436 Beta virt. eigenvalues -- 2.87759 2.88586 2.90468 2.91419 2.92871 Beta virt. eigenvalues -- 2.94398 2.95354 2.96476 2.98988 3.01091 Beta virt. eigenvalues -- 3.03966 3.05287 3.07243 3.10670 3.11514 Beta virt. eigenvalues -- 3.12188 3.13410 3.18856 3.19759 3.20976 Beta virt. eigenvalues -- 3.22204 3.23916 3.24012 3.25055 3.26324 Beta virt. eigenvalues -- 3.26851 3.29859 3.30560 3.32182 3.33834 Beta virt. eigenvalues -- 3.36346 3.37269 3.38681 3.39498 3.41455 Beta virt. eigenvalues -- 3.42134 3.42937 3.44531 3.45064 3.45477 Beta virt. eigenvalues -- 3.47556 3.49906 3.51673 3.52144 3.52744 Beta virt. eigenvalues -- 3.54204 3.54658 3.55732 3.57739 3.58773 Beta virt. eigenvalues -- 3.59726 3.62729 3.63962 3.65688 3.67688 Beta virt. eigenvalues -- 3.68148 3.68824 3.70068 3.71098 3.72320 Beta virt. eigenvalues -- 3.73219 3.74937 3.75656 3.76853 3.78953 Beta virt. eigenvalues -- 3.80292 3.81033 3.81951 3.82673 3.83640 Beta virt. eigenvalues -- 3.86075 3.87009 3.88718 3.90981 3.92880 Beta virt. eigenvalues -- 3.93909 3.95088 3.96601 3.97343 3.98122 Beta virt. eigenvalues -- 3.99877 4.02654 4.03555 4.03604 4.04329 Beta virt. eigenvalues -- 4.04992 4.06817 4.09457 4.10044 4.10683 Beta virt. eigenvalues -- 4.13229 4.15976 4.16776 4.17878 4.18787 Beta virt. eigenvalues -- 4.20957 4.22691 4.23818 4.25749 4.27710 Beta virt. eigenvalues -- 4.29327 4.30056 4.30601 4.32581 4.33619 Beta virt. eigenvalues -- 4.34215 4.35896 4.39348 4.40758 4.42595 Beta virt. eigenvalues -- 4.43242 4.44135 4.47463 4.48153 4.48746 Beta virt. eigenvalues -- 4.51199 4.52607 4.53741 4.55502 4.55899 Beta virt. eigenvalues -- 4.57694 4.57906 4.59691 4.61259 4.62054 Beta virt. eigenvalues -- 4.62831 4.64533 4.65874 4.67025 4.69114 Beta virt. eigenvalues -- 4.69882 4.72619 4.74362 4.75426 4.77564 Beta virt. eigenvalues -- 4.79188 4.80679 4.81595 4.83082 4.84573 Beta virt. eigenvalues -- 4.86253 4.89396 4.90065 4.92064 4.94749 Beta virt. eigenvalues -- 4.96993 4.98230 4.99916 5.00737 5.01423 Beta virt. eigenvalues -- 5.03282 5.05713 5.06845 5.08648 5.10121 Beta virt. eigenvalues -- 5.11172 5.12410 5.13141 5.16219 5.18750 Beta virt. eigenvalues -- 5.19022 5.19920 5.20956 5.23064 5.23741 Beta virt. eigenvalues -- 5.25705 5.28282 5.28868 5.32908 5.35810 Beta virt. eigenvalues -- 5.36998 5.38161 5.40040 5.41966 5.43257 Beta virt. eigenvalues -- 5.44892 5.49092 5.50995 5.52630 5.54750 Beta virt. eigenvalues -- 5.57887 5.64312 5.66503 5.67935 5.70797 Beta virt. eigenvalues -- 5.71850 5.75009 5.78269 5.85577 5.87627 Beta virt. eigenvalues -- 5.88378 5.92381 5.92773 5.95081 5.97902 Beta virt. eigenvalues -- 5.99409 6.03384 6.06147 6.07722 6.10966 Beta virt. eigenvalues -- 6.14828 6.18896 6.23967 6.28747 6.30822 Beta virt. eigenvalues -- 6.33785 6.35759 6.45423 6.46799 6.49518 Beta virt. eigenvalues -- 6.50568 6.51362 6.54727 6.56425 6.57978 Beta virt. eigenvalues -- 6.60919 6.64624 6.66001 6.66738 6.68060 Beta virt. eigenvalues -- 6.70805 6.74543 6.77211 6.78129 6.78570 Beta virt. eigenvalues -- 6.82353 6.91507 6.93218 6.96470 6.98744 Beta virt. eigenvalues -- 7.00251 7.01246 7.02215 7.04989 7.06479 Beta virt. eigenvalues -- 7.07898 7.11538 7.13113 7.14942 7.17545 Beta virt. eigenvalues -- 7.22796 7.29984 7.33887 7.36696 7.41711 Beta virt. eigenvalues -- 7.43199 7.49887 7.55700 7.63849 7.69675 Beta virt. eigenvalues -- 7.73375 7.88912 7.95020 8.02529 8.20019 Beta virt. eigenvalues -- 8.42253 8.46743 14.28681 15.24453 15.52563 Beta virt. eigenvalues -- 15.66933 17.23445 17.43813 18.26435 18.57647 Beta virt. eigenvalues -- 19.03822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.874828 0.469351 0.432693 0.400194 -0.744639 -0.174111 2 H 0.469351 0.437177 -0.028614 -0.007025 -0.086340 -0.009081 3 H 0.432693 -0.028614 0.398811 0.000456 -0.017138 -0.006775 4 H 0.400194 -0.007025 0.000456 0.385101 -0.044152 -0.018779 5 C -0.744639 -0.086340 -0.017138 -0.044152 7.076893 0.195498 6 H -0.174111 -0.009081 -0.006775 -0.018779 0.195498 0.518102 7 C -0.151669 -0.051221 -0.031427 0.016268 -0.457990 0.003376 8 H -0.037318 -0.006375 -0.012085 0.001659 -0.078709 -0.007379 9 C -0.057445 -0.004174 0.009447 -0.000267 0.029319 0.011014 10 H -0.017017 -0.000328 -0.000769 0.000118 -0.054977 0.007029 11 H -0.014240 -0.009276 0.004686 -0.001720 0.023430 0.002237 12 C 0.022181 0.006292 -0.000685 -0.000460 -0.035820 0.000093 13 H 0.004077 0.001032 0.000099 0.000003 -0.002751 -0.000972 14 H -0.000318 0.000214 -0.000219 -0.000081 -0.001520 0.000687 15 H 0.001954 0.000436 0.000099 0.000024 0.003738 -0.000138 16 O 0.050751 -0.006634 -0.001535 0.021948 -0.417907 -0.023164 17 O 0.022659 0.000177 0.003616 -0.007006 -0.070742 0.010268 18 H 0.013665 0.000670 0.001557 -0.001249 0.048509 -0.010924 19 O -0.009233 0.002552 -0.001085 0.000132 0.044082 -0.005031 20 O 0.013225 0.000479 -0.000313 0.001327 -0.137032 0.046083 7 8 9 10 11 12 1 C -0.151669 -0.037318 -0.057445 -0.017017 -0.014240 0.022181 2 H -0.051221 -0.006375 -0.004174 -0.000328 -0.009276 0.006292 3 H -0.031427 -0.012085 0.009447 -0.000769 0.004686 -0.000685 4 H 0.016268 0.001659 -0.000267 0.000118 -0.001720 -0.000460 5 C -0.457990 -0.078709 0.029319 -0.054977 0.023430 -0.035820 6 H 0.003376 -0.007379 0.011014 0.007029 0.002237 0.000093 7 C 6.290535 0.292768 -0.261547 -0.022708 -0.021722 0.056514 8 H 0.292768 0.611739 -0.054227 -0.004248 -0.005310 -0.006427 9 C -0.261547 -0.054227 5.912339 0.414160 0.376387 -0.061607 10 H -0.022708 -0.004248 0.414160 0.500657 -0.052107 -0.028246 11 H -0.021722 -0.005310 0.376387 -0.052107 0.489893 -0.056451 12 C 0.056514 -0.006427 -0.061607 -0.028246 -0.056451 5.932444 13 H -0.020320 -0.007955 0.033873 0.003944 -0.005768 0.374563 14 H 0.025244 -0.004021 -0.056904 -0.001302 -0.012307 0.442561 15 H -0.025463 -0.002770 0.027651 -0.006110 0.005538 0.374231 16 O 0.025978 0.004770 0.091963 0.000649 0.020321 -0.006708 17 O -0.107255 0.007334 0.015399 -0.024211 -0.003797 0.008661 18 H -0.039606 -0.000946 0.000796 -0.004366 -0.000509 -0.000326 19 O -0.135854 -0.076340 0.068383 0.008976 -0.002215 0.014543 20 O -0.045248 0.020383 -0.012268 -0.004986 -0.001607 -0.006598 13 14 15 16 17 18 1 C 0.004077 -0.000318 0.001954 0.050751 0.022659 0.013665 2 H 0.001032 0.000214 0.000436 -0.006634 0.000177 0.000670 3 H 0.000099 -0.000219 0.000099 -0.001535 0.003616 0.001557 4 H 0.000003 -0.000081 0.000024 0.021948 -0.007006 -0.001249 5 C -0.002751 -0.001520 0.003738 -0.417907 -0.070742 0.048509 6 H -0.000972 0.000687 -0.000138 -0.023164 0.010268 -0.010924 7 C -0.020320 0.025244 -0.025463 0.025978 -0.107255 -0.039606 8 H -0.007955 -0.004021 -0.002770 0.004770 0.007334 -0.000946 9 C 0.033873 -0.056904 0.027651 0.091963 0.015399 0.000796 10 H 0.003944 -0.001302 -0.006110 0.000649 -0.024211 -0.004366 11 H -0.005768 -0.012307 0.005538 0.020321 -0.003797 -0.000509 12 C 0.374563 0.442561 0.374231 -0.006708 0.008661 -0.000326 13 H 0.363291 -0.004484 0.006913 0.000334 0.000247 0.000161 14 H -0.004484 0.377616 -0.011192 -0.001148 0.000093 -0.000086 15 H 0.006913 -0.011192 0.344748 -0.000203 0.001141 -0.000105 16 O 0.000334 -0.001148 -0.000203 8.951922 -0.222373 0.036180 17 O 0.000247 0.000093 0.001141 -0.222373 8.523105 0.196451 18 H 0.000161 -0.000086 -0.000105 0.036180 0.196451 0.546612 19 O -0.004306 0.000268 -0.000039 0.017685 -0.018067 0.004568 20 O 0.000068 -0.000400 -0.000254 0.013994 0.011887 0.004462 19 20 1 C -0.009233 0.013225 2 H 0.002552 0.000479 3 H -0.001085 -0.000313 4 H 0.000132 0.001327 5 C 0.044082 -0.137032 6 H -0.005031 0.046083 7 C -0.135854 -0.045248 8 H -0.076340 0.020383 9 C 0.068383 -0.012268 10 H 0.008976 -0.004986 11 H -0.002215 -0.001607 12 C 0.014543 -0.006598 13 H -0.004306 0.000068 14 H 0.000268 -0.000400 15 H -0.000039 -0.000254 16 O 0.017685 0.013994 17 O -0.018067 0.011887 18 H 0.004568 0.004462 19 O 8.860651 -0.259590 20 O -0.259590 8.881571 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023221 0.004075 -0.002255 0.006758 -0.091070 0.013896 2 H 0.004075 0.005909 0.003369 0.000229 -0.002355 -0.000169 3 H -0.002255 0.003369 -0.000701 -0.001632 0.005817 -0.001389 4 H 0.006758 0.000229 -0.001632 0.006658 -0.015582 0.002851 5 C -0.091070 -0.002355 0.005817 -0.015582 0.828049 -0.038271 6 H 0.013896 -0.000169 -0.001389 0.002851 -0.038271 -0.079930 7 C 0.001585 -0.000393 0.000213 0.000731 -0.001010 0.023283 8 H 0.003435 0.000613 0.000155 0.000004 -0.008015 -0.001443 9 C 0.000792 0.000858 -0.000798 0.000014 -0.000977 -0.005895 10 H -0.000076 0.000268 -0.000084 -0.000035 0.003539 -0.001239 11 H -0.002726 -0.000140 0.000517 -0.000374 -0.000423 -0.001919 12 C 0.000573 -0.000017 0.000022 0.000042 -0.002113 -0.000222 13 H -0.000078 -0.000028 0.000009 -0.000002 0.000382 -0.000136 14 H 0.000185 0.000020 -0.000027 0.000016 -0.000436 0.000090 15 H 0.000149 0.000037 -0.000079 0.000014 -0.000786 0.000314 16 O 0.010628 0.002004 -0.000260 0.001592 -0.090541 0.004324 17 O 0.006953 0.000748 -0.000603 0.000587 -0.028010 0.004310 18 H -0.001518 -0.000134 0.000161 -0.000164 0.017560 -0.001271 19 O -0.001725 0.000119 -0.000318 -0.000191 0.017118 -0.001731 20 O 0.012653 0.000598 0.000036 0.001134 -0.123611 -0.023524 7 8 9 10 11 12 1 C 0.001585 0.003435 0.000792 -0.000076 -0.002726 0.000573 2 H -0.000393 0.000613 0.000858 0.000268 -0.000140 -0.000017 3 H 0.000213 0.000155 -0.000798 -0.000084 0.000517 0.000022 4 H 0.000731 0.000004 0.000014 -0.000035 -0.000374 0.000042 5 C -0.001010 -0.008015 -0.000977 0.003539 -0.000423 -0.002113 6 H 0.023283 -0.001443 -0.005895 -0.001239 -0.001919 -0.000222 7 C 0.008071 0.001845 0.007807 0.008369 0.007680 -0.000719 8 H 0.001845 0.005400 0.000719 -0.000026 0.000090 -0.001022 9 C 0.007807 0.000719 0.008468 -0.005838 -0.010502 0.001051 10 H 0.008369 -0.000026 -0.005838 -0.007145 0.001716 0.000176 11 H 0.007680 0.000090 -0.010502 0.001716 0.011379 -0.003924 12 C -0.000719 -0.001022 0.001051 0.000176 -0.003924 0.010703 13 H 0.000929 0.000126 -0.001371 -0.000232 0.000139 0.000159 14 H -0.003244 -0.000503 0.001943 -0.000118 -0.001852 0.002486 15 H -0.003617 0.000390 0.002801 0.000590 -0.000957 -0.002324 16 O -0.002774 0.001709 -0.000480 -0.000026 0.004008 -0.000112 17 O 0.005537 0.000431 0.001030 -0.001447 -0.002892 0.000829 18 H -0.003764 -0.000315 0.000056 0.000057 0.000316 0.000008 19 O -0.006065 -0.008086 -0.000313 -0.000480 -0.000732 0.000455 20 O 0.004857 0.007558 0.002354 0.000784 -0.000763 -0.000131 13 14 15 16 17 18 1 C -0.000078 0.000185 0.000149 0.010628 0.006953 -0.001518 2 H -0.000028 0.000020 0.000037 0.002004 0.000748 -0.000134 3 H 0.000009 -0.000027 -0.000079 -0.000260 -0.000603 0.000161 4 H -0.000002 0.000016 0.000014 0.001592 0.000587 -0.000164 5 C 0.000382 -0.000436 -0.000786 -0.090541 -0.028010 0.017560 6 H -0.000136 0.000090 0.000314 0.004324 0.004310 -0.001271 7 C 0.000929 -0.003244 -0.003617 -0.002774 0.005537 -0.003764 8 H 0.000126 -0.000503 0.000390 0.001709 0.000431 -0.000315 9 C -0.001371 0.001943 0.002801 -0.000480 0.001030 0.000056 10 H -0.000232 -0.000118 0.000590 -0.000026 -0.001447 0.000057 11 H 0.000139 -0.001852 -0.000957 0.004008 -0.002892 0.000316 12 C 0.000159 0.002486 -0.002324 -0.000112 0.000829 0.000008 13 H 0.000685 -0.000104 -0.000216 -0.000014 -0.000004 0.000020 14 H -0.000104 0.001374 0.000038 -0.000186 0.000247 -0.000021 15 H -0.000216 0.000038 0.001189 -0.000141 0.000300 -0.000046 16 O -0.000014 -0.000186 -0.000141 0.191163 -0.010501 -0.002637 17 O -0.000004 0.000247 0.000300 -0.010501 0.020128 -0.003599 18 H 0.000020 -0.000021 -0.000046 -0.002637 -0.003599 0.005365 19 O -0.000030 0.000510 0.002510 -0.000941 -0.005111 0.003228 20 O -0.000014 -0.000040 -0.000095 0.010567 0.007062 -0.006982 19 20 1 C -0.001725 0.012653 2 H 0.000119 0.000598 3 H -0.000318 0.000036 4 H -0.000191 0.001134 5 C 0.017118 -0.123611 6 H -0.001731 -0.023524 7 C -0.006065 0.004857 8 H -0.008086 0.007558 9 C -0.000313 0.002354 10 H -0.000480 0.000784 11 H -0.000732 -0.000763 12 C 0.000455 -0.000131 13 H -0.000030 -0.000014 14 H 0.000510 -0.000040 15 H 0.002510 -0.000095 16 O -0.000941 0.010567 17 O -0.005111 0.007062 18 H 0.003228 -0.006982 19 O 0.089203 -0.040882 20 O -0.040882 0.557059 Mulliken charges and spin densities: 1 2 1 C -1.099589 -0.014546 2 H 0.290690 0.015610 3 H 0.249180 0.002154 4 H 0.253508 0.002650 5 C 0.728249 0.469264 6 H 0.461969 -0.108071 7 C 0.661347 0.049319 8 H 0.365458 0.003064 9 C -0.482292 0.001719 10 H 0.285841 -0.001246 11 H 0.264537 -0.001358 12 C -1.028756 0.005920 13 H 0.257950 0.000220 14 H 0.247298 0.000379 15 H 0.279799 0.000070 16 O -0.556823 0.117382 17 O -0.347586 -0.004006 18 H 0.204487 0.006320 19 O -0.510082 0.046536 20 O -0.525185 0.408619 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.306211 0.005868 5 C 0.728249 0.469264 7 C 1.026805 0.052383 9 C 0.068087 -0.000885 12 C -0.243708 0.006589 16 O -0.556823 0.117382 17 O -0.143099 0.002315 19 O -0.510082 0.046536 20 O -0.063217 0.300548 Electronic spatial extent (au): = 1270.1784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0358 Y= -2.5860 Z= -1.0375 Tot= 2.7866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4063 YY= -56.9156 ZZ= -57.5213 XY= 1.6160 XZ= -2.6827 YZ= 5.1650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2081 YY= -1.3012 ZZ= -1.9069 XY= 1.6160 XZ= -2.6827 YZ= 5.1650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6890 YYY= 0.1547 ZZZ= -1.3658 XYY= 6.1640 XXY= 3.4312 XXZ= -1.2703 XZZ= -0.9140 YZZ= 1.0541 YYZ= 9.6486 XYZ= 5.2513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -836.4705 YYYY= -423.0762 ZZZZ= -364.8118 XXXY= 0.2100 XXXZ= -3.5928 YYYX= -1.4678 YYYZ= 12.9571 ZZZX= 1.7742 ZZZY= 2.7739 XXYY= -203.2446 XXZZ= -201.0369 YYZZ= -129.0009 XXYZ= 3.2638 YYXZ= 7.0565 ZZXY= 2.0330 N-N= 5.175343662584D+02 E-N=-2.201668410646D+03 KE= 4.949752139844D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00771 -8.66950 -3.09349 -2.89183 2 H(1) 0.01263 56.47468 20.15157 18.83792 3 H(1) 0.00204 9.11260 3.25160 3.03964 4 H(1) 0.00311 13.88857 4.95579 4.63273 5 C(13) 0.04317 48.52876 17.31627 16.18745 6 H(1) -0.01275 -56.98089 -20.33220 -19.00678 7 C(13) -0.01584 -17.80157 -6.35204 -5.93796 8 H(1) 0.00210 9.39579 3.35265 3.13410 9 C(13) 0.00108 1.21129 0.43222 0.40404 10 H(1) -0.00017 -0.77417 -0.27624 -0.25824 11 H(1) 0.00060 2.66076 0.94943 0.88753 12 C(13) 0.00247 2.77510 0.99022 0.92567 13 H(1) 0.00004 0.18016 0.06429 0.06009 14 H(1) 0.00029 1.29695 0.46278 0.43262 15 H(1) -0.00006 -0.27772 -0.09910 -0.09264 16 O(17) 0.01903 -11.53480 -4.11590 -3.84759 17 O(17) 0.02430 -14.72992 -5.25600 -4.91337 18 H(1) 0.00163 7.29652 2.60358 2.43386 19 O(17) 0.04771 -28.92245 -10.32025 -9.64749 20 O(17) 0.04044 -24.51755 -8.74847 -8.17818 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007837 0.014708 -0.006872 2 Atom -0.004346 0.008024 -0.003677 3 Atom -0.005581 -0.000294 0.005875 4 Atom 0.002302 0.001344 -0.003646 5 Atom -0.025654 0.246212 -0.220559 6 Atom -0.058005 0.126841 -0.068836 7 Atom 0.041334 0.003799 -0.045133 8 Atom 0.001849 -0.002273 0.000424 9 Atom 0.009167 -0.006490 -0.002677 10 Atom 0.002383 -0.003427 0.001044 11 Atom 0.002067 0.001540 -0.003607 12 Atom 0.009348 -0.004008 -0.005340 13 Atom 0.002639 -0.001296 -0.001343 14 Atom 0.001724 -0.000701 -0.001022 15 Atom 0.003653 -0.001280 -0.002373 16 Atom 0.136339 0.012181 -0.148520 17 Atom 0.021070 -0.013505 -0.007565 18 Atom -0.008372 0.001244 0.007127 19 Atom 0.073311 -0.173127 0.099816 20 Atom 0.330542 0.124244 -0.454787 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002847 -0.002755 0.003728 2 Atom -0.000482 -0.000856 0.003378 3 Atom -0.001838 -0.002471 0.007899 4 Atom -0.008275 -0.003403 0.002731 5 Atom 0.370274 -0.133773 -0.185362 6 Atom -0.058375 0.010851 -0.068190 7 Atom -0.055993 0.008580 -0.013417 8 Atom 0.003007 0.007344 0.003831 9 Atom 0.004429 -0.010535 -0.002820 10 Atom 0.001118 -0.004549 -0.001702 11 Atom 0.004957 -0.001930 -0.002558 12 Atom -0.001597 -0.000999 -0.000324 13 Atom 0.001643 0.001042 0.000218 14 Atom 0.001051 -0.001028 -0.000787 15 Atom 0.000433 -0.001344 -0.000337 16 Atom 0.392713 -0.313604 -0.244282 17 Atom 0.043304 0.054385 0.011053 18 Atom -0.000875 0.004253 0.005358 19 Atom -0.035899 0.308569 -0.011493 20 Atom -1.142970 0.777949 -0.704239 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0102 -1.363 -0.486 -0.454 0.7600 -0.0104 0.6498 1 C(13) Bbb -0.0056 -0.756 -0.270 -0.252 -0.6351 -0.2243 0.7392 Bcc 0.0158 2.119 0.756 0.707 -0.1381 0.9745 0.1771 Baa -0.0052 -2.769 -0.988 -0.924 0.6542 -0.1648 0.7381 2 H(1) Bbb -0.0038 -2.014 -0.719 -0.672 0.7546 0.2090 -0.6221 Bcc 0.0090 4.783 1.707 1.595 -0.0517 0.9639 0.2611 Baa -0.0062 -3.285 -1.172 -1.096 0.9530 0.3029 -0.0031 3 H(1) Bbb -0.0057 -3.019 -1.077 -1.007 -0.2478 0.7737 -0.5830 Bcc 0.0118 6.304 2.249 2.103 -0.1742 0.5564 0.8124 Baa -0.0065 -3.487 -1.244 -1.163 0.7094 0.6772 0.1954 4 H(1) Bbb -0.0048 -2.581 -0.921 -0.861 0.0604 -0.3347 0.9404 Bcc 0.0114 6.068 2.165 2.024 0.7023 -0.6553 -0.2783 Baa -0.2890 -38.783 -13.839 -12.937 0.6031 -0.1456 0.7842 5 C(13) Bbb -0.2817 -37.805 -13.490 -12.610 -0.5768 0.5994 0.5549 Bcc 0.5707 76.588 27.328 25.547 0.5509 0.7871 -0.2775 Baa -0.0928 -49.493 -17.660 -16.509 0.3302 0.3589 0.8730 6 H(1) Bbb -0.0712 -37.971 -13.549 -12.666 0.9083 0.1309 -0.3973 Bcc 0.1639 87.465 31.210 29.175 -0.2569 0.9242 -0.2827 Baa -0.0495 -6.638 -2.369 -2.214 0.1567 0.3929 0.9061 7 C(13) Bbb -0.0339 -4.544 -1.621 -1.516 0.5749 0.7097 -0.4072 Bcc 0.0833 11.182 3.990 3.730 0.8031 -0.5847 0.1147 Baa -0.0065 -3.463 -1.236 -1.155 -0.5714 -0.2900 0.7677 8 H(1) Bbb -0.0039 -2.058 -0.734 -0.687 -0.4595 0.8881 -0.0065 Bcc 0.0103 5.521 1.970 1.842 0.6799 0.3565 0.6408 Baa -0.0089 -1.191 -0.425 -0.397 0.4690 0.1570 0.8691 9 C(13) Bbb -0.0077 -1.027 -0.367 -0.343 -0.2707 0.9623 -0.0277 Bcc 0.0165 2.218 0.791 0.740 0.8407 0.2223 -0.4938 Baa -0.0041 -2.167 -0.773 -0.723 0.1485 0.8909 0.4293 10 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.6609 -0.4123 0.6271 Bcc 0.0067 3.570 1.274 1.191 0.7357 0.1906 -0.6500 Baa -0.0047 -2.490 -0.888 -0.830 -0.0374 0.4063 0.9130 11 H(1) Bbb -0.0030 -1.595 -0.569 -0.532 0.7234 -0.6193 0.3052 Bcc 0.0077 4.085 1.458 1.363 0.6894 0.6719 -0.2707 Baa -0.0055 -0.744 -0.265 -0.248 0.0958 0.2998 0.9492 12 C(13) Bbb -0.0041 -0.544 -0.194 -0.181 0.0899 0.9470 -0.3083 Bcc 0.0096 1.288 0.460 0.430 0.9913 -0.1149 -0.0638 Baa -0.0019 -1.040 -0.371 -0.347 -0.3857 0.8512 0.3559 13 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 -0.0658 -0.4102 0.9096 Bcc 0.0035 1.849 0.660 0.617 0.9203 0.3274 0.2142 Baa -0.0017 -0.893 -0.318 -0.298 0.0634 0.5856 0.8081 14 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.4860 0.7254 -0.4874 Bcc 0.0025 1.361 0.485 0.454 0.8717 0.3618 -0.3306 Baa -0.0027 -1.441 -0.514 -0.481 0.1929 0.1702 0.9663 15 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 -0.1263 0.9809 -0.1476 Bcc 0.0040 2.127 0.759 0.709 0.9731 0.0936 -0.2107 Baa -0.3515 25.435 9.076 8.484 0.6100 -0.1340 0.7810 16 O(17) Bbb -0.3141 22.729 8.110 7.582 -0.3924 0.8052 0.4447 Bcc 0.6656 -48.164 -17.186 -16.066 0.6885 0.5777 -0.4385 Baa -0.0593 4.288 1.530 1.430 0.6544 -0.4777 -0.5862 17 O(17) Bbb -0.0220 1.590 0.567 0.530 0.0076 0.7793 -0.6265 Bcc 0.0812 -5.878 -2.097 -1.961 0.7562 0.4055 0.5136 Baa -0.0099 -5.306 -1.893 -1.770 0.9294 0.2160 -0.2993 18 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 -0.3274 0.8570 -0.3980 Bcc 0.0109 5.792 2.067 1.932 0.1705 0.4679 0.8672 Baa -0.2283 16.522 5.895 5.511 0.6961 0.3187 -0.6434 19 O(17) Bbb -0.1690 12.229 4.364 4.079 -0.1920 0.9461 0.2609 Bcc 0.3973 -28.751 -10.259 -9.590 0.6918 -0.0580 0.7197 Baa -0.9336 67.553 24.104 22.533 -0.5041 0.0299 0.8631 20 O(17) Bbb -0.9187 66.478 23.721 22.175 0.5419 0.7891 0.2892 Bcc 1.8523 -134.031 -47.825 -44.708 0.6725 -0.6135 0.4140 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.6055959815,-1.5349832185,-1.0137414664\H,1.1487309699, -2.4796933217,-0.7080949455\H,1.4383881517,-1.402366047,-2.0808808993\ H,2.6757837308,-1.5981322119,-0.8279294281\C,1.0041073085,-0.385904760 5,-0.2615577529\H,1.2246701685,0.7910143877,-0.8276263071\C,-0.5045968 973,-0.0995980639,-0.4920672116\H,-0.7016886292,-0.4398307446,-1.51593 66332\C,-1.4778310283,-0.729680135,0.4803689151\H,-1.2846266473,-0.338 0816487,1.477393045\H,-1.2621100871,-1.8002634191,0.5089532545\C,-2.93 14256621,-0.5014480513,0.0811415515\H,-3.1341362617,-0.9013827209,-0.9 136337259\H,-3.6032433349,-0.9928065491,0.783706522\H,-3.1705097679,0. 5609132419,0.0704955188\O,1.4816055079,-0.4217637949,1.020447032\O,0.9 89066336,0.6513717873,1.8061150837\H,1.2005139577,1.4365652107,1.27936 93197\O,-0.6082504011,1.3105742692,-0.4471128546\O,0.4930416044,1.7717 557904,-1.1659030176\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.81270 16\S2=0.759214\S2-1=0.\S2A=0.750043\RMSD=6.588e-09\RMSF=9.481e-07\Dipo le=0.023589,-1.0431726,-0.3364165\Quadrupole=2.4277219,-0.4279337,-1.9 997882,1.0257061,-2.0352688,3.775246\PG=C01 [X(C5H11O4)]\\@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 6 days 13 hours 7 minutes 0.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:15:30 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=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: "23-hp-rs-avtz-14-ts106.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6055959815,-1.5349832185,-1.0137414664 H,0,1.1487309699,-2.4796933217,-0.7080949455 H,0,1.4383881517,-1.402366047,-2.0808808993 H,0,2.6757837308,-1.5981322119,-0.8279294281 C,0,1.0041073085,-0.3859047605,-0.2615577529 H,0,1.2246701685,0.7910143877,-0.8276263071 C,0,-0.5045968973,-0.0995980639,-0.4920672116 H,0,-0.7016886292,-0.4398307446,-1.5159366332 C,0,-1.4778310283,-0.729680135,0.4803689151 H,0,-1.2846266473,-0.3380816487,1.477393045 H,0,-1.2621100871,-1.8002634191,0.5089532545 C,0,-2.9314256621,-0.5014480513,0.0811415515 H,0,-3.1341362617,-0.9013827209,-0.9136337259 H,0,-3.6032433349,-0.9928065491,0.783706522 H,0,-3.1705097679,0.5609132419,0.0704955188 O,0,1.4816055079,-0.4217637949,1.020447032 O,0,0.989066336,0.6513717873,1.8061150837 H,0,1.2005139577,1.4365652107,1.2793693197 O,0,-0.6082504011,1.3105742692,-0.4471128546 O,0,0.4930416044,1.7717557904,-1.1659030176 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4993 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3245 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5528 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2695 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0968 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5132 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4147 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0925 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4183 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9689 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3936 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.38 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2533 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7596 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0056 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6887 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.6954 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.5656 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.1685 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.0539 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.2454 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 111.4417 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 118.8746 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.7814 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 104.8314 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 116.9178 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 104.4928 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.8038 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.0092 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 110.3352 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.9462 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.329 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.4944 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0705 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.8081 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9875 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.1606 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.5872 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.9727 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.946 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9306 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1181 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 112.2065 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 103.6649 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.8077 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.574 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -162.0696 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -63.8158 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 73.761 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -42.4797 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 55.7741 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -166.6492 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 77.8464 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.1001 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -46.3231 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 128.8363 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 10.763 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -108.8502 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -29.1814 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 93.9455 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -143.793 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 85.4428 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -151.4303 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -29.1688 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -162.0895 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -38.9626 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 83.2989 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 178.659 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) 53.2236 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -44.6064 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 13.0935 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 62.5252 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -53.0839 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -174.1992 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -177.4745 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 66.9163 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -54.199 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -56.6503 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -172.2595 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 66.6252 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 42.1318 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -69.5029 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 168.6064 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.3687 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.2585 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.7585 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.4023 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.5124 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.4705 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.2132 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.6767 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.6596 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) -52.8184 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -31.8324 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 1.605596 -1.534983 -1.013741 2 1 0 1.148731 -2.479693 -0.708095 3 1 0 1.438388 -1.402366 -2.080881 4 1 0 2.675784 -1.598132 -0.827929 5 6 0 1.004107 -0.385905 -0.261558 6 1 0 1.224670 0.791014 -0.827626 7 6 0 -0.504597 -0.099598 -0.492067 8 1 0 -0.701689 -0.439831 -1.515937 9 6 0 -1.477831 -0.729680 0.480369 10 1 0 -1.284627 -0.338082 1.477393 11 1 0 -1.262110 -1.800263 0.508953 12 6 0 -2.931426 -0.501448 0.081142 13 1 0 -3.134136 -0.901383 -0.913634 14 1 0 -3.603243 -0.992807 0.783707 15 1 0 -3.170510 0.560913 0.070496 16 8 0 1.481606 -0.421764 1.020447 17 8 0 0.989066 0.651372 1.806115 18 1 0 1.200514 1.436565 1.279369 19 8 0 -0.608250 1.310574 -0.447113 20 8 0 0.493042 1.771756 -1.165903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092988 0.000000 3 H 1.088270 1.768920 0.000000 4 H 1.088033 1.767314 1.771824 0.000000 5 C 1.499317 2.145754 2.128786 2.141209 0.000000 6 H 2.364320 3.273772 2.535200 2.795309 1.324470 7 C 2.604878 2.906031 2.827848 3.531746 1.552834 8 H 2.602906 2.870139 2.413621 3.636253 2.118045 9 C 3.519716 3.372510 3.939142 4.440537 2.613169 10 H 3.998964 3.909487 4.605304 4.752588 2.874811 11 H 3.257716 2.784778 3.762746 4.163547 2.780259 12 C 4.780327 4.602611 4.957950 5.785320 3.952115 13 H 4.782942 4.569055 4.745675 5.852177 4.220898 14 H 5.536857 5.197842 5.813058 6.510758 4.763254 15 H 5.327245 5.339226 5.452048 6.296649 4.293501 16 O 2.322187 2.708087 3.252950 2.495275 1.368513 17 O 3.621029 4.018745 4.419103 3.852723 2.313318 18 H 3.775255 4.392013 4.405383 3.978256 2.394667 19 O 3.649573 4.185836 3.770673 4.403462 2.347801 20 O 3.492199 4.326007 3.435974 4.029235 2.394687 6 7 8 9 10 6 H 0.000000 7 C 1.973868 0.000000 8 H 2.387385 1.096773 0.000000 9 C 3.365542 1.513215 2.161399 0.000000 10 H 3.589505 2.131688 3.051261 1.088455 0.000000 11 H 3.832133 2.113795 2.503004 1.092475 1.753955 12 C 4.446285 2.525777 2.743389 1.524601 2.165214 13 H 4.676623 2.781197 2.548058 2.171652 3.074899 14 H 5.393251 3.468001 3.743416 2.163013 2.507160 15 H 4.491901 2.803541 3.100538 2.167669 2.518751 16 O 2.225359 2.517239 3.346691 3.024031 2.804968 17 O 2.647943 2.841941 3.883993 3.122577 2.501351 18 H 2.203804 2.899170 3.866907 3.536178 3.060148 19 O 1.942764 1.414691 2.053054 2.403962 2.622837 20 O 1.269474 2.225152 2.537916 3.584931 3.820803 11 12 13 14 15 11 H 0.000000 12 C 2.157906 0.000000 13 H 2.517185 1.091154 0.000000 14 H 2.491662 1.089206 1.763344 0.000000 15 H 3.067473 1.088984 1.762993 1.763512 0.000000 16 O 3.112854 4.512592 5.027502 5.122287 4.848736 17 O 3.572246 4.435627 5.177729 4.983769 4.508063 18 H 4.139459 4.718535 5.391146 5.405887 4.618873 19 O 3.319474 2.993263 3.389763 3.973721 2.719390 20 O 4.317988 4.295294 4.512840 5.312564 4.051719 16 17 18 19 20 16 O 0.000000 17 O 1.418270 0.000000 18 H 1.897219 0.968865 0.000000 19 O 3.085810 2.839543 2.503646 0.000000 20 O 3.250987 3.214684 2.567533 1.393625 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591009 -1.465294 -1.134863 2 1 0 1.133450 -2.427077 -0.889433 3 1 0 1.410730 -1.258292 -2.187945 4 1 0 2.663176 -1.545508 -0.968009 5 6 0 1.004951 -0.368743 -0.296973 6 1 0 1.224026 0.843709 -0.782964 7 6 0 -0.505162 -0.061037 -0.487161 8 1 0 -0.717105 -0.328623 -1.529461 9 6 0 -1.468896 -0.753122 0.452017 10 1 0 -1.260932 -0.432417 1.471150 11 1 0 -1.258125 -1.823972 0.403478 12 6 0 -2.926365 -0.491869 0.088779 13 1 0 -3.143847 -0.821008 -0.928564 14 1 0 -3.591502 -1.028063 0.764397 15 1 0 -3.160307 0.569629 0.154949 16 8 0 1.498738 -0.495381 0.973052 17 8 0 1.021674 0.522648 1.837643 18 1 0 1.230203 1.341630 1.363845 19 8 0 -0.601249 1.343026 -0.343207 20 8 0 0.492963 1.848505 -1.042767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583929 1.2322944 1.1602045 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 517.5464594754 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 = 517.5343662584 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts106.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 = 0.7592 S= 0.5046 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) = -497.812701632 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 0.96413562D+02 **** Warning!!: The largest beta MO coefficient is 0.96463694D+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= 8.13D+01 2.55D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D+01 4.41D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D+00 1.67D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-02 1.74D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.29D-04 1.55D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.52D-06 1.44D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.14D-08 2.08D-05. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.43D-10 1.82D-06. 11 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D-12 1.74D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.52D-14 1.53D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.37D-15 3.89D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.48D-15 3.96D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 88.61 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 -- -19.35956 -19.33038 -19.32382 -19.30984 -10.37973 Alpha occ. eigenvalues -- -10.36255 -10.30669 -10.29720 -10.28140 -1.27935 Alpha occ. eigenvalues -- -1.25080 -1.05729 -0.99155 -0.89962 -0.87113 Alpha occ. eigenvalues -- -0.80100 -0.73758 -0.70795 -0.64378 -0.63561 Alpha occ. eigenvalues -- -0.59955 -0.57803 -0.55590 -0.54364 -0.53409 Alpha occ. eigenvalues -- -0.52116 -0.50645 -0.50007 -0.48021 -0.46437 Alpha occ. eigenvalues -- -0.45934 -0.44064 -0.43575 -0.41918 -0.39617 Alpha occ. eigenvalues -- -0.34664 -0.31040 Alpha virt. eigenvalues -- 0.02662 0.03367 0.03958 0.04139 0.05210 Alpha virt. eigenvalues -- 0.05574 0.05740 0.06454 0.06910 0.07873 Alpha virt. eigenvalues -- 0.08289 0.08493 0.09648 0.09957 0.11140 Alpha virt. eigenvalues -- 0.11484 0.11504 0.11851 0.12810 0.13204 Alpha virt. eigenvalues -- 0.13230 0.13684 0.14425 0.14861 0.15023 Alpha virt. eigenvalues -- 0.15466 0.15833 0.16794 0.17050 0.17266 Alpha virt. eigenvalues -- 0.18225 0.19218 0.19553 0.20650 0.20824 Alpha virt. eigenvalues -- 0.21025 0.21644 0.22122 0.22733 0.23467 Alpha virt. eigenvalues -- 0.23924 0.24254 0.24485 0.24614 0.25199 Alpha virt. eigenvalues -- 0.26040 0.26369 0.26704 0.27421 0.27769 Alpha virt. eigenvalues -- 0.27996 0.28699 0.29026 0.29378 0.30053 Alpha virt. eigenvalues -- 0.30444 0.32110 0.32290 0.33193 0.33453 Alpha virt. eigenvalues -- 0.33925 0.34115 0.34623 0.34993 0.35389 Alpha virt. eigenvalues -- 0.36119 0.36424 0.37055 0.37844 0.38514 Alpha virt. eigenvalues -- 0.38582 0.38801 0.39325 0.39545 0.39897 Alpha virt. eigenvalues -- 0.40874 0.41257 0.41379 0.42103 0.42401 Alpha virt. eigenvalues -- 0.42805 0.43489 0.43823 0.44029 0.44773 Alpha virt. eigenvalues -- 0.45635 0.45685 0.46310 0.46856 0.47701 Alpha virt. eigenvalues -- 0.48109 0.48598 0.49053 0.49235 0.49660 Alpha virt. eigenvalues -- 0.50258 0.50893 0.51464 0.51738 0.52705 Alpha virt. eigenvalues -- 0.52920 0.53313 0.54369 0.54570 0.54831 Alpha virt. eigenvalues -- 0.55186 0.56317 0.57366 0.57593 0.58798 Alpha virt. eigenvalues -- 0.59010 0.59609 0.60020 0.60866 0.61001 Alpha virt. eigenvalues -- 0.61691 0.62383 0.63093 0.65025 0.65364 Alpha virt. eigenvalues -- 0.66058 0.66377 0.67528 0.68431 0.69240 Alpha virt. eigenvalues -- 0.69743 0.70228 0.70935 0.72790 0.73075 Alpha virt. eigenvalues -- 0.73569 0.74711 0.75647 0.76550 0.76787 Alpha virt. eigenvalues -- 0.77678 0.77949 0.78737 0.79374 0.79712 Alpha virt. eigenvalues -- 0.80816 0.81022 0.82009 0.82522 0.82912 Alpha virt. eigenvalues -- 0.83138 0.84210 0.84914 0.85453 0.86041 Alpha virt. eigenvalues -- 0.86547 0.87482 0.88246 0.88764 0.89462 Alpha virt. eigenvalues -- 0.89855 0.90771 0.91697 0.92697 0.93002 Alpha virt. eigenvalues -- 0.93074 0.94299 0.94845 0.95055 0.95800 Alpha virt. eigenvalues -- 0.96199 0.96964 0.97707 0.98110 0.98820 Alpha virt. eigenvalues -- 0.99816 0.99980 1.00631 1.01108 1.01681 Alpha virt. eigenvalues -- 1.02116 1.02624 1.03033 1.03713 1.04338 Alpha virt. eigenvalues -- 1.05126 1.06552 1.07492 1.08584 1.08917 Alpha virt. eigenvalues -- 1.09554 1.09999 1.10514 1.10899 1.11045 Alpha virt. eigenvalues -- 1.12101 1.13036 1.13804 1.14369 1.15094 Alpha virt. eigenvalues -- 1.15703 1.16538 1.17671 1.18280 1.18606 Alpha virt. eigenvalues -- 1.19872 1.20626 1.20924 1.21942 1.22548 Alpha virt. eigenvalues -- 1.23428 1.24216 1.25066 1.26164 1.26674 Alpha virt. eigenvalues -- 1.26985 1.27536 1.28167 1.28491 1.29929 Alpha virt. eigenvalues -- 1.30112 1.31568 1.32113 1.32470 1.34180 Alpha virt. eigenvalues -- 1.35240 1.35962 1.37388 1.38059 1.38362 Alpha virt. eigenvalues -- 1.39238 1.39632 1.41510 1.42033 1.43010 Alpha virt. eigenvalues -- 1.43712 1.44666 1.45636 1.46777 1.47501 Alpha virt. eigenvalues -- 1.47814 1.49046 1.49565 1.49955 1.50826 Alpha virt. eigenvalues -- 1.51530 1.52216 1.52837 1.53618 1.54220 Alpha virt. eigenvalues -- 1.54622 1.55963 1.56427 1.56664 1.57351 Alpha virt. eigenvalues -- 1.58054 1.58166 1.59672 1.60223 1.60853 Alpha virt. eigenvalues -- 1.61309 1.62161 1.62734 1.63174 1.63949 Alpha virt. eigenvalues -- 1.64198 1.65765 1.66829 1.66962 1.67965 Alpha virt. eigenvalues -- 1.68972 1.69823 1.70809 1.71559 1.71872 Alpha virt. eigenvalues -- 1.72175 1.73320 1.73509 1.74931 1.76077 Alpha virt. eigenvalues -- 1.76815 1.77195 1.77745 1.79654 1.80485 Alpha virt. eigenvalues -- 1.81445 1.82619 1.82843 1.83120 1.85102 Alpha virt. eigenvalues -- 1.85733 1.86835 1.87511 1.89307 1.89826 Alpha virt. eigenvalues -- 1.90627 1.91837 1.92485 1.94050 1.94936 Alpha virt. eigenvalues -- 1.96569 1.97350 1.98125 1.99894 2.01054 Alpha virt. eigenvalues -- 2.02236 2.03986 2.04449 2.04893 2.06820 Alpha virt. eigenvalues -- 2.07536 2.08637 2.09170 2.09627 2.10732 Alpha virt. eigenvalues -- 2.11785 2.13241 2.13930 2.14916 2.15698 Alpha virt. eigenvalues -- 2.16219 2.18109 2.19136 2.20100 2.20896 Alpha virt. eigenvalues -- 2.21598 2.22961 2.24562 2.26215 2.27068 Alpha virt. eigenvalues -- 2.28267 2.28565 2.29304 2.30574 2.33840 Alpha virt. eigenvalues -- 2.35941 2.37051 2.37960 2.39744 2.40663 Alpha virt. eigenvalues -- 2.42200 2.43150 2.43721 2.45858 2.46475 Alpha virt. eigenvalues -- 2.47799 2.49026 2.50577 2.51620 2.52751 Alpha virt. eigenvalues -- 2.54659 2.58125 2.58674 2.59975 2.60240 Alpha virt. eigenvalues -- 2.61447 2.64229 2.65457 2.65879 2.68810 Alpha virt. eigenvalues -- 2.69757 2.71836 2.72526 2.74657 2.75523 Alpha virt. eigenvalues -- 2.77506 2.80101 2.82546 2.84196 2.87554 Alpha virt. eigenvalues -- 2.88275 2.90196 2.91168 2.92591 2.93964 Alpha virt. eigenvalues -- 2.94901 2.96230 2.98699 3.00400 3.03738 Alpha virt. eigenvalues -- 3.05026 3.06989 3.10401 3.11347 3.11966 Alpha virt. eigenvalues -- 3.13027 3.18542 3.19526 3.20792 3.21888 Alpha virt. eigenvalues -- 3.23585 3.23780 3.24839 3.26066 3.26624 Alpha virt. eigenvalues -- 3.29571 3.30318 3.31983 3.33426 3.36099 Alpha virt. eigenvalues -- 3.36889 3.38338 3.39172 3.41252 3.41858 Alpha virt. eigenvalues -- 3.42704 3.44422 3.44907 3.45114 3.47108 Alpha virt. eigenvalues -- 3.49649 3.51436 3.51975 3.52606 3.54048 Alpha virt. eigenvalues -- 3.54515 3.55293 3.57478 3.58577 3.59559 Alpha virt. eigenvalues -- 3.62579 3.63812 3.65404 3.67418 3.67850 Alpha virt. eigenvalues -- 3.68616 3.69782 3.70961 3.72176 3.73050 Alpha virt. eigenvalues -- 3.74793 3.75318 3.76556 3.78672 3.80068 Alpha virt. eigenvalues -- 3.80765 3.81674 3.82330 3.83474 3.85698 Alpha virt. eigenvalues -- 3.86778 3.88289 3.90628 3.92247 3.93533 Alpha virt. eigenvalues -- 3.94671 3.96268 3.97148 3.97912 3.99669 Alpha virt. eigenvalues -- 4.02489 4.03033 4.03450 4.04022 4.04904 Alpha virt. eigenvalues -- 4.06586 4.09193 4.09765 4.10337 4.13000 Alpha virt. eigenvalues -- 4.15660 4.16604 4.17481 4.18558 4.20673 Alpha virt. eigenvalues -- 4.22445 4.23576 4.25460 4.27364 4.28905 Alpha virt. eigenvalues -- 4.29818 4.30295 4.32190 4.33315 4.34001 Alpha virt. eigenvalues -- 4.35568 4.39071 4.39934 4.42403 4.43035 Alpha virt. eigenvalues -- 4.43887 4.47316 4.47780 4.48522 4.51037 Alpha virt. eigenvalues -- 4.52454 4.53419 4.55101 4.55680 4.57318 Alpha virt. eigenvalues -- 4.57784 4.59331 4.60857 4.61854 4.62720 Alpha virt. eigenvalues -- 4.64359 4.65601 4.66741 4.68942 4.69546 Alpha virt. eigenvalues -- 4.72269 4.74229 4.75290 4.77324 4.78983 Alpha virt. eigenvalues -- 4.80399 4.81431 4.82867 4.84556 4.85998 Alpha virt. eigenvalues -- 4.89105 4.89866 4.91920 4.94490 4.96745 Alpha virt. eigenvalues -- 4.98062 4.99790 5.00457 5.01211 5.03159 Alpha virt. eigenvalues -- 5.05480 5.06790 5.08488 5.09970 5.11010 Alpha virt. eigenvalues -- 5.12237 5.12936 5.16061 5.18591 5.18848 Alpha virt. eigenvalues -- 5.19765 5.20783 5.22962 5.23565 5.25469 Alpha virt. eigenvalues -- 5.28125 5.28659 5.32652 5.35563 5.36880 Alpha virt. eigenvalues -- 5.38004 5.39745 5.41876 5.43071 5.44735 Alpha virt. eigenvalues -- 5.48989 5.50831 5.52439 5.54578 5.57797 Alpha virt. eigenvalues -- 5.63801 5.66301 5.67746 5.70542 5.71544 Alpha virt. eigenvalues -- 5.74829 5.77992 5.85236 5.87417 5.87814 Alpha virt. eigenvalues -- 5.92252 5.92296 5.94961 5.97824 5.99353 Alpha virt. eigenvalues -- 6.03230 6.05632 6.07435 6.10651 6.14400 Alpha virt. eigenvalues -- 6.18078 6.23485 6.28463 6.30244 6.33231 Alpha virt. eigenvalues -- 6.35417 6.44853 6.46548 6.49142 6.50300 Alpha virt. eigenvalues -- 6.51148 6.54525 6.56282 6.57868 6.59852 Alpha virt. eigenvalues -- 6.63009 6.65235 6.66459 6.67318 6.69968 Alpha virt. eigenvalues -- 6.73812 6.76478 6.77691 6.77960 6.81391 Alpha virt. eigenvalues -- 6.90979 6.92643 6.95777 6.97373 6.99107 Alpha virt. eigenvalues -- 7.00690 7.01790 7.03960 7.05998 7.07120 Alpha virt. eigenvalues -- 7.10956 7.11979 7.13495 7.16715 7.20582 Alpha virt. eigenvalues -- 7.29080 7.32992 7.35982 7.40696 7.42754 Alpha virt. eigenvalues -- 7.48931 7.54165 7.63356 7.69004 7.71848 Alpha virt. eigenvalues -- 7.88508 7.94149 8.00832 8.19867 8.41805 Alpha virt. eigenvalues -- 8.46448 14.27354 15.23974 15.52438 15.66610 Alpha virt. eigenvalues -- 17.23098 17.43774 18.26374 18.57347 19.03560 Beta occ. eigenvalues -- -19.35595 -19.33015 -19.32200 -19.29910 -10.37386 Beta occ. eigenvalues -- -10.36220 -10.30692 -10.29713 -10.28131 -1.27333 Beta occ. eigenvalues -- -1.23882 -1.05201 -0.97397 -0.89099 -0.86669 Beta occ. eigenvalues -- -0.79631 -0.73045 -0.70490 -0.63276 -0.62205 Beta occ. eigenvalues -- -0.58862 -0.57296 -0.54836 -0.53435 -0.52892 Beta occ. eigenvalues -- -0.51641 -0.50275 -0.49306 -0.47113 -0.45642 Beta occ. eigenvalues -- -0.44919 -0.43598 -0.42768 -0.40721 -0.37559 Beta occ. eigenvalues -- -0.32793 Beta virt. eigenvalues -- -0.05878 0.02796 0.03403 0.04008 0.04240 Beta virt. eigenvalues -- 0.05305 0.05641 0.05760 0.06553 0.06994 Beta virt. eigenvalues -- 0.07968 0.08352 0.08722 0.09749 0.10056 Beta virt. eigenvalues -- 0.11257 0.11538 0.11616 0.12006 0.12978 Beta virt. eigenvalues -- 0.13290 0.13447 0.13895 0.14496 0.14974 Beta virt. eigenvalues -- 0.15082 0.15662 0.15909 0.16893 0.17121 Beta virt. eigenvalues -- 0.17324 0.18358 0.19310 0.19645 0.20895 Beta virt. eigenvalues -- 0.20968 0.21223 0.22032 0.22254 0.22859 Beta virt. eigenvalues -- 0.23628 0.24042 0.24352 0.24660 0.24939 Beta virt. eigenvalues -- 0.25311 0.26192 0.26486 0.26900 0.27675 Beta virt. eigenvalues -- 0.27858 0.28201 0.29089 0.29207 0.29663 Beta virt. eigenvalues -- 0.30247 0.30597 0.32225 0.32410 0.33325 Beta virt. eigenvalues -- 0.33580 0.34025 0.34248 0.34889 0.35145 Beta virt. eigenvalues -- 0.35661 0.36243 0.36497 0.37095 0.37942 Beta virt. eigenvalues -- 0.38605 0.38734 0.38953 0.39444 0.39604 Beta virt. eigenvalues -- 0.39949 0.40948 0.41349 0.41588 0.42244 Beta virt. eigenvalues -- 0.42555 0.43002 0.43570 0.44061 0.44144 Beta virt. eigenvalues -- 0.44841 0.45766 0.45825 0.46443 0.47030 Beta virt. eigenvalues -- 0.47929 0.48158 0.48699 0.49154 0.49355 Beta virt. eigenvalues -- 0.49752 0.50321 0.50970 0.51550 0.51829 Beta virt. eigenvalues -- 0.52799 0.53087 0.53412 0.54458 0.54641 Beta virt. eigenvalues -- 0.54922 0.55283 0.56394 0.57558 0.57783 Beta virt. eigenvalues -- 0.58890 0.59111 0.59724 0.60107 0.60961 Beta virt. eigenvalues -- 0.61140 0.61856 0.62434 0.63178 0.65217 Beta virt. eigenvalues -- 0.65454 0.66212 0.66430 0.67644 0.68500 Beta virt. eigenvalues -- 0.69367 0.69859 0.70334 0.71027 0.72830 Beta virt. eigenvalues -- 0.73132 0.73667 0.74785 0.75703 0.76720 Beta virt. eigenvalues -- 0.76890 0.77754 0.78134 0.78799 0.79492 Beta virt. eigenvalues -- 0.79858 0.80880 0.81137 0.82164 0.82630 Beta virt. eigenvalues -- 0.82963 0.83206 0.84334 0.84961 0.85545 Beta virt. eigenvalues -- 0.86107 0.86598 0.87575 0.88334 0.88830 Beta virt. eigenvalues -- 0.89570 0.89927 0.90940 0.91757 0.92835 Beta virt. eigenvalues -- 0.93067 0.93211 0.94433 0.94943 0.95085 Beta virt. eigenvalues -- 0.95892 0.96313 0.97088 0.97774 0.98231 Beta virt. eigenvalues -- 0.98933 0.99952 1.00061 1.00719 1.01241 Beta virt. eigenvalues -- 1.01749 1.02186 1.02817 1.03124 1.03903 Beta virt. eigenvalues -- 1.04436 1.05212 1.06647 1.07529 1.08649 Beta virt. eigenvalues -- 1.09000 1.09630 1.10068 1.10638 1.10974 Beta virt. eigenvalues -- 1.11103 1.12225 1.13114 1.13950 1.14402 Beta virt. eigenvalues -- 1.15190 1.15772 1.16591 1.17745 1.18381 Beta virt. eigenvalues -- 1.18683 1.19969 1.20665 1.21005 1.22118 Beta virt. eigenvalues -- 1.22645 1.23493 1.24273 1.25169 1.26236 Beta virt. eigenvalues -- 1.26716 1.27113 1.27606 1.28223 1.28531 Beta virt. eigenvalues -- 1.30040 1.30193 1.31746 1.32199 1.32519 Beta virt. eigenvalues -- 1.34227 1.35298 1.35992 1.37457 1.38155 Beta virt. eigenvalues -- 1.38565 1.39333 1.39746 1.41618 1.42127 Beta virt. eigenvalues -- 1.43174 1.43835 1.44760 1.45701 1.46944 Beta virt. eigenvalues -- 1.47728 1.47988 1.49149 1.49631 1.50253 Beta virt. eigenvalues -- 1.50938 1.51624 1.52358 1.52919 1.53691 Beta virt. eigenvalues -- 1.54295 1.54688 1.56063 1.56608 1.56788 Beta virt. eigenvalues -- 1.57452 1.58139 1.58286 1.59744 1.60352 Beta virt. eigenvalues -- 1.60953 1.61555 1.62286 1.62825 1.63295 Beta virt. eigenvalues -- 1.64094 1.64374 1.65877 1.66938 1.67063 Beta virt. eigenvalues -- 1.68107 1.69073 1.70062 1.71012 1.71735 Beta virt. eigenvalues -- 1.71943 1.72294 1.73572 1.73658 1.75002 Beta virt. eigenvalues -- 1.76178 1.76892 1.77312 1.77892 1.79781 Beta virt. eigenvalues -- 1.80723 1.81638 1.82905 1.82971 1.83335 Beta virt. eigenvalues -- 1.85246 1.85909 1.86935 1.87824 1.89409 Beta virt. eigenvalues -- 1.89902 1.90777 1.92027 1.92805 1.94128 Beta virt. eigenvalues -- 1.95195 1.96746 1.97598 1.98332 2.00156 Beta virt. eigenvalues -- 2.01252 2.02450 2.04175 2.04736 2.05005 Beta virt. eigenvalues -- 2.06979 2.07621 2.08723 2.09311 2.09811 Beta virt. eigenvalues -- 2.10906 2.11956 2.13313 2.14097 2.15003 Beta virt. eigenvalues -- 2.15854 2.16350 2.18308 2.19269 2.20407 Beta virt. eigenvalues -- 2.21050 2.21790 2.23150 2.24765 2.26509 Beta virt. eigenvalues -- 2.27381 2.28468 2.28801 2.29523 2.30859 Beta virt. eigenvalues -- 2.34052 2.36162 2.37274 2.38283 2.39978 Beta virt. eigenvalues -- 2.40877 2.42611 2.43476 2.43881 2.46117 Beta virt. eigenvalues -- 2.46738 2.48094 2.49273 2.50916 2.51903 Beta virt. eigenvalues -- 2.52996 2.54981 2.58328 2.59039 2.60383 Beta virt. eigenvalues -- 2.60565 2.61727 2.64607 2.65672 2.66228 Beta virt. eigenvalues -- 2.69012 2.70029 2.72115 2.72696 2.74916 Beta virt. eigenvalues -- 2.75825 2.77786 2.80376 2.82810 2.84436 Beta virt. eigenvalues -- 2.87759 2.88586 2.90468 2.91419 2.92871 Beta virt. eigenvalues -- 2.94398 2.95354 2.96476 2.98988 3.01091 Beta virt. eigenvalues -- 3.03966 3.05287 3.07243 3.10670 3.11514 Beta virt. eigenvalues -- 3.12188 3.13410 3.18856 3.19759 3.20976 Beta virt. eigenvalues -- 3.22204 3.23916 3.24012 3.25055 3.26324 Beta virt. eigenvalues -- 3.26851 3.29859 3.30560 3.32182 3.33834 Beta virt. eigenvalues -- 3.36346 3.37269 3.38681 3.39498 3.41455 Beta virt. eigenvalues -- 3.42134 3.42937 3.44531 3.45064 3.45477 Beta virt. eigenvalues -- 3.47556 3.49906 3.51673 3.52144 3.52744 Beta virt. eigenvalues -- 3.54204 3.54658 3.55732 3.57739 3.58773 Beta virt. eigenvalues -- 3.59726 3.62729 3.63962 3.65688 3.67688 Beta virt. eigenvalues -- 3.68148 3.68824 3.70068 3.71098 3.72320 Beta virt. eigenvalues -- 3.73219 3.74937 3.75656 3.76854 3.78953 Beta virt. eigenvalues -- 3.80292 3.81033 3.81951 3.82673 3.83640 Beta virt. eigenvalues -- 3.86075 3.87009 3.88718 3.90981 3.92880 Beta virt. eigenvalues -- 3.93909 3.95088 3.96601 3.97343 3.98122 Beta virt. eigenvalues -- 3.99877 4.02654 4.03555 4.03604 4.04329 Beta virt. eigenvalues -- 4.04992 4.06817 4.09457 4.10044 4.10683 Beta virt. eigenvalues -- 4.13229 4.15976 4.16776 4.17878 4.18787 Beta virt. eigenvalues -- 4.20957 4.22691 4.23818 4.25749 4.27711 Beta virt. eigenvalues -- 4.29327 4.30056 4.30601 4.32581 4.33619 Beta virt. eigenvalues -- 4.34215 4.35896 4.39348 4.40758 4.42595 Beta virt. eigenvalues -- 4.43242 4.44135 4.47463 4.48153 4.48746 Beta virt. eigenvalues -- 4.51199 4.52607 4.53741 4.55502 4.55899 Beta virt. eigenvalues -- 4.57694 4.57906 4.59691 4.61259 4.62054 Beta virt. eigenvalues -- 4.62831 4.64533 4.65874 4.67025 4.69114 Beta virt. eigenvalues -- 4.69882 4.72619 4.74362 4.75426 4.77564 Beta virt. eigenvalues -- 4.79188 4.80679 4.81595 4.83082 4.84573 Beta virt. eigenvalues -- 4.86253 4.89396 4.90065 4.92064 4.94749 Beta virt. eigenvalues -- 4.96993 4.98230 4.99916 5.00737 5.01423 Beta virt. eigenvalues -- 5.03282 5.05713 5.06845 5.08648 5.10121 Beta virt. eigenvalues -- 5.11172 5.12410 5.13141 5.16219 5.18750 Beta virt. eigenvalues -- 5.19022 5.19920 5.20956 5.23064 5.23741 Beta virt. eigenvalues -- 5.25705 5.28282 5.28868 5.32908 5.35810 Beta virt. eigenvalues -- 5.36998 5.38161 5.40040 5.41966 5.43257 Beta virt. eigenvalues -- 5.44892 5.49092 5.50995 5.52630 5.54750 Beta virt. eigenvalues -- 5.57887 5.64312 5.66503 5.67935 5.70797 Beta virt. eigenvalues -- 5.71850 5.75009 5.78269 5.85577 5.87627 Beta virt. eigenvalues -- 5.88378 5.92381 5.92773 5.95081 5.97902 Beta virt. eigenvalues -- 5.99409 6.03384 6.06147 6.07722 6.10966 Beta virt. eigenvalues -- 6.14828 6.18896 6.23967 6.28747 6.30822 Beta virt. eigenvalues -- 6.33785 6.35759 6.45423 6.46799 6.49518 Beta virt. eigenvalues -- 6.50568 6.51362 6.54727 6.56425 6.57978 Beta virt. eigenvalues -- 6.60919 6.64624 6.66001 6.66738 6.68060 Beta virt. eigenvalues -- 6.70805 6.74543 6.77211 6.78129 6.78570 Beta virt. eigenvalues -- 6.82353 6.91507 6.93218 6.96470 6.98744 Beta virt. eigenvalues -- 7.00251 7.01246 7.02215 7.04989 7.06479 Beta virt. eigenvalues -- 7.07898 7.11538 7.13113 7.14942 7.17545 Beta virt. eigenvalues -- 7.22796 7.29984 7.33887 7.36696 7.41711 Beta virt. eigenvalues -- 7.43199 7.49887 7.55700 7.63849 7.69675 Beta virt. eigenvalues -- 7.73375 7.88912 7.95020 8.02529 8.20019 Beta virt. eigenvalues -- 8.42253 8.46743 14.28681 15.24453 15.52563 Beta virt. eigenvalues -- 15.66933 17.23445 17.43813 18.26435 18.57647 Beta virt. eigenvalues -- 19.03822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.874828 0.469351 0.432693 0.400194 -0.744639 -0.174111 2 H 0.469351 0.437177 -0.028614 -0.007025 -0.086340 -0.009081 3 H 0.432693 -0.028614 0.398811 0.000456 -0.017138 -0.006775 4 H 0.400194 -0.007025 0.000456 0.385101 -0.044152 -0.018779 5 C -0.744639 -0.086340 -0.017138 -0.044152 7.076893 0.195498 6 H -0.174111 -0.009081 -0.006775 -0.018779 0.195498 0.518102 7 C -0.151669 -0.051221 -0.031427 0.016268 -0.457990 0.003376 8 H -0.037318 -0.006375 -0.012085 0.001659 -0.078710 -0.007379 9 C -0.057445 -0.004174 0.009447 -0.000267 0.029319 0.011014 10 H -0.017017 -0.000328 -0.000769 0.000118 -0.054977 0.007029 11 H -0.014240 -0.009276 0.004686 -0.001720 0.023430 0.002237 12 C 0.022181 0.006292 -0.000685 -0.000460 -0.035820 0.000093 13 H 0.004077 0.001032 0.000099 0.000003 -0.002751 -0.000972 14 H -0.000318 0.000214 -0.000219 -0.000081 -0.001520 0.000687 15 H 0.001954 0.000436 0.000099 0.000024 0.003738 -0.000138 16 O 0.050752 -0.006634 -0.001535 0.021948 -0.417908 -0.023164 17 O 0.022659 0.000177 0.003616 -0.007006 -0.070742 0.010268 18 H 0.013665 0.000670 0.001557 -0.001249 0.048509 -0.010924 19 O -0.009233 0.002552 -0.001085 0.000132 0.044082 -0.005031 20 O 0.013225 0.000479 -0.000313 0.001327 -0.137032 0.046083 7 8 9 10 11 12 1 C -0.151669 -0.037318 -0.057445 -0.017017 -0.014240 0.022181 2 H -0.051221 -0.006375 -0.004174 -0.000328 -0.009276 0.006292 3 H -0.031427 -0.012085 0.009447 -0.000769 0.004686 -0.000685 4 H 0.016268 0.001659 -0.000267 0.000118 -0.001720 -0.000460 5 C -0.457990 -0.078710 0.029319 -0.054977 0.023430 -0.035820 6 H 0.003376 -0.007379 0.011014 0.007029 0.002237 0.000093 7 C 6.290534 0.292768 -0.261547 -0.022708 -0.021722 0.056514 8 H 0.292768 0.611739 -0.054227 -0.004248 -0.005310 -0.006427 9 C -0.261547 -0.054227 5.912339 0.414160 0.376387 -0.061607 10 H -0.022708 -0.004248 0.414160 0.500657 -0.052107 -0.028246 11 H -0.021722 -0.005310 0.376387 -0.052107 0.489893 -0.056451 12 C 0.056514 -0.006427 -0.061607 -0.028246 -0.056451 5.932444 13 H -0.020320 -0.007955 0.033873 0.003944 -0.005768 0.374563 14 H 0.025244 -0.004021 -0.056904 -0.001302 -0.012307 0.442561 15 H -0.025463 -0.002770 0.027651 -0.006110 0.005538 0.374231 16 O 0.025978 0.004770 0.091963 0.000649 0.020321 -0.006708 17 O -0.107255 0.007334 0.015399 -0.024211 -0.003797 0.008661 18 H -0.039606 -0.000946 0.000796 -0.004366 -0.000509 -0.000326 19 O -0.135854 -0.076340 0.068383 0.008976 -0.002215 0.014543 20 O -0.045248 0.020383 -0.012268 -0.004986 -0.001607 -0.006598 13 14 15 16 17 18 1 C 0.004077 -0.000318 0.001954 0.050752 0.022659 0.013665 2 H 0.001032 0.000214 0.000436 -0.006634 0.000177 0.000670 3 H 0.000099 -0.000219 0.000099 -0.001535 0.003616 0.001557 4 H 0.000003 -0.000081 0.000024 0.021948 -0.007006 -0.001249 5 C -0.002751 -0.001520 0.003738 -0.417908 -0.070742 0.048509 6 H -0.000972 0.000687 -0.000138 -0.023164 0.010268 -0.010924 7 C -0.020320 0.025244 -0.025463 0.025978 -0.107255 -0.039606 8 H -0.007955 -0.004021 -0.002770 0.004770 0.007334 -0.000946 9 C 0.033873 -0.056904 0.027651 0.091963 0.015399 0.000796 10 H 0.003944 -0.001302 -0.006110 0.000649 -0.024211 -0.004366 11 H -0.005768 -0.012307 0.005538 0.020321 -0.003797 -0.000509 12 C 0.374563 0.442561 0.374231 -0.006708 0.008661 -0.000326 13 H 0.363291 -0.004484 0.006913 0.000334 0.000247 0.000161 14 H -0.004484 0.377616 -0.011192 -0.001148 0.000093 -0.000086 15 H 0.006913 -0.011192 0.344748 -0.000203 0.001141 -0.000105 16 O 0.000334 -0.001148 -0.000203 8.951922 -0.222373 0.036180 17 O 0.000247 0.000093 0.001141 -0.222373 8.523105 0.196451 18 H 0.000161 -0.000086 -0.000105 0.036180 0.196451 0.546612 19 O -0.004306 0.000268 -0.000038 0.017685 -0.018068 0.004568 20 O 0.000068 -0.000400 -0.000254 0.013994 0.011887 0.004462 19 20 1 C -0.009233 0.013225 2 H 0.002552 0.000479 3 H -0.001085 -0.000313 4 H 0.000132 0.001327 5 C 0.044082 -0.137032 6 H -0.005031 0.046083 7 C -0.135854 -0.045248 8 H -0.076340 0.020383 9 C 0.068383 -0.012268 10 H 0.008976 -0.004986 11 H -0.002215 -0.001607 12 C 0.014543 -0.006598 13 H -0.004306 0.000068 14 H 0.000268 -0.000400 15 H -0.000038 -0.000254 16 O 0.017685 0.013994 17 O -0.018068 0.011887 18 H 0.004568 0.004462 19 O 8.860652 -0.259590 20 O -0.259590 8.881571 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023221 0.004075 -0.002255 0.006758 -0.091070 0.013896 2 H 0.004075 0.005909 0.003369 0.000229 -0.002355 -0.000169 3 H -0.002255 0.003369 -0.000701 -0.001632 0.005817 -0.001389 4 H 0.006758 0.000229 -0.001632 0.006658 -0.015582 0.002851 5 C -0.091070 -0.002355 0.005817 -0.015582 0.828049 -0.038271 6 H 0.013896 -0.000169 -0.001389 0.002851 -0.038271 -0.079930 7 C 0.001585 -0.000393 0.000213 0.000731 -0.001010 0.023283 8 H 0.003435 0.000613 0.000155 0.000004 -0.008015 -0.001443 9 C 0.000792 0.000858 -0.000798 0.000014 -0.000977 -0.005895 10 H -0.000076 0.000268 -0.000084 -0.000035 0.003539 -0.001239 11 H -0.002726 -0.000140 0.000517 -0.000374 -0.000423 -0.001919 12 C 0.000573 -0.000017 0.000022 0.000042 -0.002113 -0.000222 13 H -0.000078 -0.000028 0.000009 -0.000002 0.000382 -0.000136 14 H 0.000185 0.000020 -0.000027 0.000016 -0.000436 0.000090 15 H 0.000149 0.000037 -0.000079 0.000014 -0.000786 0.000314 16 O 0.010628 0.002004 -0.000260 0.001592 -0.090541 0.004324 17 O 0.006953 0.000748 -0.000603 0.000587 -0.028010 0.004310 18 H -0.001518 -0.000134 0.000161 -0.000164 0.017560 -0.001271 19 O -0.001725 0.000119 -0.000318 -0.000191 0.017118 -0.001731 20 O 0.012653 0.000598 0.000036 0.001134 -0.123611 -0.023524 7 8 9 10 11 12 1 C 0.001585 0.003435 0.000792 -0.000076 -0.002726 0.000573 2 H -0.000393 0.000613 0.000858 0.000268 -0.000140 -0.000017 3 H 0.000213 0.000155 -0.000798 -0.000084 0.000517 0.000022 4 H 0.000731 0.000004 0.000014 -0.000035 -0.000374 0.000042 5 C -0.001010 -0.008015 -0.000977 0.003539 -0.000423 -0.002113 6 H 0.023283 -0.001443 -0.005895 -0.001239 -0.001919 -0.000222 7 C 0.008071 0.001845 0.007807 0.008369 0.007680 -0.000719 8 H 0.001845 0.005400 0.000719 -0.000026 0.000090 -0.001022 9 C 0.007807 0.000719 0.008469 -0.005838 -0.010502 0.001051 10 H 0.008369 -0.000026 -0.005838 -0.007145 0.001716 0.000176 11 H 0.007680 0.000090 -0.010502 0.001716 0.011379 -0.003924 12 C -0.000719 -0.001022 0.001051 0.000176 -0.003924 0.010703 13 H 0.000929 0.000126 -0.001371 -0.000232 0.000139 0.000159 14 H -0.003244 -0.000503 0.001943 -0.000118 -0.001852 0.002486 15 H -0.003617 0.000390 0.002801 0.000590 -0.000957 -0.002324 16 O -0.002774 0.001709 -0.000480 -0.000026 0.004008 -0.000112 17 O 0.005537 0.000431 0.001030 -0.001447 -0.002892 0.000829 18 H -0.003764 -0.000315 0.000056 0.000057 0.000316 0.000008 19 O -0.006065 -0.008086 -0.000313 -0.000480 -0.000732 0.000455 20 O 0.004857 0.007558 0.002354 0.000784 -0.000763 -0.000131 13 14 15 16 17 18 1 C -0.000078 0.000185 0.000149 0.010628 0.006953 -0.001518 2 H -0.000028 0.000020 0.000037 0.002004 0.000748 -0.000134 3 H 0.000009 -0.000027 -0.000079 -0.000260 -0.000603 0.000161 4 H -0.000002 0.000016 0.000014 0.001592 0.000587 -0.000164 5 C 0.000382 -0.000436 -0.000786 -0.090541 -0.028010 0.017560 6 H -0.000136 0.000090 0.000314 0.004324 0.004310 -0.001271 7 C 0.000929 -0.003244 -0.003617 -0.002774 0.005537 -0.003764 8 H 0.000126 -0.000503 0.000390 0.001709 0.000431 -0.000315 9 C -0.001371 0.001943 0.002801 -0.000480 0.001030 0.000056 10 H -0.000232 -0.000118 0.000590 -0.000026 -0.001447 0.000057 11 H 0.000139 -0.001852 -0.000957 0.004008 -0.002892 0.000316 12 C 0.000159 0.002486 -0.002324 -0.000112 0.000829 0.000008 13 H 0.000685 -0.000104 -0.000216 -0.000014 -0.000004 0.000020 14 H -0.000104 0.001374 0.000038 -0.000186 0.000247 -0.000021 15 H -0.000216 0.000038 0.001189 -0.000141 0.000300 -0.000046 16 O -0.000014 -0.000186 -0.000141 0.191163 -0.010501 -0.002637 17 O -0.000004 0.000247 0.000300 -0.010501 0.020128 -0.003599 18 H 0.000020 -0.000021 -0.000046 -0.002637 -0.003599 0.005365 19 O -0.000030 0.000510 0.002510 -0.000941 -0.005111 0.003228 20 O -0.000014 -0.000040 -0.000095 0.010567 0.007062 -0.006982 19 20 1 C -0.001725 0.012653 2 H 0.000119 0.000598 3 H -0.000318 0.000036 4 H -0.000191 0.001134 5 C 0.017118 -0.123611 6 H -0.001731 -0.023524 7 C -0.006065 0.004857 8 H -0.008086 0.007558 9 C -0.000313 0.002354 10 H -0.000480 0.000784 11 H -0.000732 -0.000763 12 C 0.000455 -0.000131 13 H -0.000030 -0.000014 14 H 0.000510 -0.000040 15 H 0.002510 -0.000095 16 O -0.000941 0.010567 17 O -0.005111 0.007062 18 H 0.003228 -0.006982 19 O 0.089203 -0.040882 20 O -0.040882 0.557059 Mulliken charges and spin densities: 1 2 1 C -1.099588 -0.014546 2 H 0.290690 0.015610 3 H 0.249180 0.002154 4 H 0.253508 0.002650 5 C 0.728249 0.469265 6 H 0.461968 -0.108071 7 C 0.661347 0.049319 8 H 0.365458 0.003064 9 C -0.482292 0.001719 10 H 0.285841 -0.001246 11 H 0.264537 -0.001358 12 C -1.028756 0.005920 13 H 0.257950 0.000220 14 H 0.247298 0.000379 15 H 0.279799 0.000070 16 O -0.556823 0.117382 17 O -0.347586 -0.004006 18 H 0.204487 0.006320 19 O -0.510083 0.046536 20 O -0.525185 0.408619 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.306211 0.005868 5 C 0.728249 0.469265 7 C 1.026805 0.052383 9 C 0.068087 -0.000885 12 C -0.243708 0.006589 16 O -0.556823 0.117382 17 O -0.143099 0.002315 19 O -0.510083 0.046536 20 O -0.063217 0.300548 APT charges: 1 1 C -0.005333 2 H -0.006430 3 H 0.021448 4 H 0.024898 5 C 0.597679 6 H -0.162106 7 C 0.263698 8 H -0.041219 9 C 0.072918 10 H 0.009999 11 H -0.015022 12 C 0.061466 13 H -0.017235 14 H -0.019265 15 H 0.004858 16 O -0.401726 17 O -0.232465 18 H 0.226623 19 O -0.323853 20 O -0.058936 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034584 5 C 0.597679 7 C 0.222480 9 C 0.067895 12 C 0.029824 16 O -0.401726 17 O -0.005842 19 O -0.323853 20 O -0.221041 Electronic spatial extent (au): = 1270.1784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0358 Y= -2.5860 Z= -1.0375 Tot= 2.7866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4063 YY= -56.9156 ZZ= -57.5213 XY= 1.6160 XZ= -2.6827 YZ= 5.1650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2081 YY= -1.3012 ZZ= -1.9069 XY= 1.6160 XZ= -2.6827 YZ= 5.1650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6890 YYY= 0.1547 ZZZ= -1.3658 XYY= 6.1640 XXY= 3.4312 XXZ= -1.2703 XZZ= -0.9140 YZZ= 1.0541 YYZ= 9.6486 XYZ= 5.2513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -836.4706 YYYY= -423.0762 ZZZZ= -364.8119 XXXY= 0.2100 XXXZ= -3.5928 YYYX= -1.4678 YYYZ= 12.9571 ZZZX= 1.7742 ZZZY= 2.7739 XXYY= -203.2446 XXZZ= -201.0369 YYZZ= -129.0009 XXYZ= 3.2638 YYXZ= 7.0565 ZZXY= 2.0330 N-N= 5.175343662584D+02 E-N=-2.201668410367D+03 KE= 4.949752145550D+02 Exact polarizability: 91.419 -4.785 91.438 0.274 -2.165 82.963 Approx polarizability: 90.239 -4.892 103.108 -1.093 -3.486 92.377 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00771 -8.66954 -3.09351 -2.89185 2 H(1) 0.01263 56.47478 20.15160 18.83796 3 H(1) 0.00204 9.11262 3.25161 3.03964 4 H(1) 0.00311 13.88859 4.95580 4.63274 5 C(13) 0.04317 48.52896 17.31634 16.18752 6 H(1) -0.01275 -56.98086 -20.33219 -19.00677 7 C(13) -0.01584 -17.80160 -6.35205 -5.93797 8 H(1) 0.00210 9.39577 3.35264 3.13409 9 C(13) 0.00108 1.21130 0.43222 0.40405 10 H(1) -0.00017 -0.77418 -0.27625 -0.25824 11 H(1) 0.00060 2.66076 0.94943 0.88753 12 C(13) 0.00247 2.77510 0.99022 0.92567 13 H(1) 0.00004 0.18016 0.06429 0.06010 14 H(1) 0.00029 1.29695 0.46279 0.43262 15 H(1) -0.00006 -0.27772 -0.09910 -0.09264 16 O(17) 0.01903 -11.53474 -4.11588 -3.84758 17 O(17) 0.02430 -14.72987 -5.25598 -4.91336 18 H(1) 0.00163 7.29655 2.60359 2.43387 19 O(17) 0.04771 -28.92241 -10.32023 -9.64748 20 O(17) 0.04044 -24.51754 -8.74847 -8.17817 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007837 0.014708 -0.006872 2 Atom -0.004346 0.008024 -0.003677 3 Atom -0.005581 -0.000294 0.005875 4 Atom 0.002302 0.001344 -0.003646 5 Atom -0.025654 0.246212 -0.220559 6 Atom -0.058005 0.126841 -0.068836 7 Atom 0.041334 0.003799 -0.045133 8 Atom 0.001849 -0.002273 0.000424 9 Atom 0.009167 -0.006490 -0.002677 10 Atom 0.002383 -0.003427 0.001044 11 Atom 0.002067 0.001540 -0.003607 12 Atom 0.009348 -0.004008 -0.005340 13 Atom 0.002639 -0.001296 -0.001343 14 Atom 0.001724 -0.000701 -0.001022 15 Atom 0.003653 -0.001280 -0.002373 16 Atom 0.136339 0.012181 -0.148520 17 Atom 0.021070 -0.013505 -0.007565 18 Atom -0.008372 0.001244 0.007127 19 Atom 0.073311 -0.173126 0.099815 20 Atom 0.330542 0.124245 -0.454787 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002847 -0.002755 0.003728 2 Atom -0.000482 -0.000856 0.003378 3 Atom -0.001838 -0.002471 0.007899 4 Atom -0.008275 -0.003403 0.002731 5 Atom 0.370274 -0.133773 -0.185363 6 Atom -0.058375 0.010851 -0.068190 7 Atom -0.055993 0.008580 -0.013417 8 Atom 0.003007 0.007344 0.003831 9 Atom 0.004429 -0.010535 -0.002820 10 Atom 0.001118 -0.004549 -0.001702 11 Atom 0.004957 -0.001930 -0.002558 12 Atom -0.001597 -0.000999 -0.000324 13 Atom 0.001643 0.001042 0.000218 14 Atom 0.001051 -0.001028 -0.000787 15 Atom 0.000433 -0.001344 -0.000337 16 Atom 0.392713 -0.313604 -0.244282 17 Atom 0.043304 0.054385 0.011053 18 Atom -0.000875 0.004253 0.005358 19 Atom -0.035899 0.308568 -0.011493 20 Atom -1.142970 0.777948 -0.704239 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0102 -1.363 -0.486 -0.454 0.7600 -0.0104 0.6498 1 C(13) Bbb -0.0056 -0.756 -0.270 -0.252 -0.6351 -0.2243 0.7392 Bcc 0.0158 2.119 0.756 0.707 -0.1381 0.9745 0.1771 Baa -0.0052 -2.769 -0.988 -0.924 0.6542 -0.1648 0.7381 2 H(1) Bbb -0.0038 -2.014 -0.719 -0.672 0.7546 0.2090 -0.6221 Bcc 0.0090 4.783 1.707 1.595 -0.0517 0.9639 0.2611 Baa -0.0062 -3.285 -1.172 -1.096 0.9530 0.3029 -0.0031 3 H(1) Bbb -0.0057 -3.019 -1.077 -1.007 -0.2478 0.7737 -0.5830 Bcc 0.0118 6.304 2.249 2.103 -0.1742 0.5564 0.8124 Baa -0.0065 -3.487 -1.244 -1.163 0.7094 0.6772 0.1954 4 H(1) Bbb -0.0048 -2.581 -0.921 -0.861 0.0604 -0.3347 0.9404 Bcc 0.0114 6.068 2.165 2.024 0.7023 -0.6553 -0.2783 Baa -0.2890 -38.783 -13.839 -12.937 0.6031 -0.1456 0.7842 5 C(13) Bbb -0.2817 -37.805 -13.490 -12.610 -0.5768 0.5994 0.5549 Bcc 0.5707 76.588 27.328 25.547 0.5509 0.7871 -0.2775 Baa -0.0928 -49.493 -17.660 -16.509 0.3302 0.3589 0.8730 6 H(1) Bbb -0.0712 -37.971 -13.549 -12.666 0.9083 0.1309 -0.3973 Bcc 0.1639 87.465 31.210 29.175 -0.2569 0.9242 -0.2827 Baa -0.0495 -6.638 -2.369 -2.214 0.1567 0.3929 0.9061 7 C(13) Bbb -0.0339 -4.544 -1.621 -1.516 0.5749 0.7097 -0.4072 Bcc 0.0833 11.182 3.990 3.730 0.8031 -0.5847 0.1147 Baa -0.0065 -3.463 -1.236 -1.155 -0.5714 -0.2900 0.7677 8 H(1) Bbb -0.0039 -2.058 -0.734 -0.687 -0.4595 0.8881 -0.0065 Bcc 0.0103 5.521 1.970 1.842 0.6799 0.3565 0.6408 Baa -0.0089 -1.191 -0.425 -0.397 0.4690 0.1570 0.8691 9 C(13) Bbb -0.0077 -1.027 -0.367 -0.343 -0.2707 0.9623 -0.0277 Bcc 0.0165 2.218 0.791 0.740 0.8407 0.2223 -0.4938 Baa -0.0041 -2.167 -0.773 -0.723 0.1485 0.8909 0.4293 10 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 0.6609 -0.4123 0.6271 Bcc 0.0067 3.570 1.274 1.191 0.7357 0.1906 -0.6500 Baa -0.0047 -2.490 -0.888 -0.830 -0.0374 0.4063 0.9130 11 H(1) Bbb -0.0030 -1.595 -0.569 -0.532 0.7234 -0.6193 0.3052 Bcc 0.0077 4.085 1.458 1.363 0.6894 0.6719 -0.2707 Baa -0.0055 -0.744 -0.265 -0.248 0.0958 0.2998 0.9492 12 C(13) Bbb -0.0041 -0.544 -0.194 -0.181 0.0899 0.9470 -0.3083 Bcc 0.0096 1.288 0.460 0.430 0.9913 -0.1149 -0.0638 Baa -0.0019 -1.040 -0.371 -0.347 -0.3857 0.8512 0.3559 13 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 -0.0658 -0.4102 0.9096 Bcc 0.0035 1.849 0.660 0.617 0.9203 0.3274 0.2142 Baa -0.0017 -0.893 -0.318 -0.298 0.0634 0.5856 0.8081 14 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.4860 0.7254 -0.4874 Bcc 0.0025 1.361 0.485 0.454 0.8717 0.3618 -0.3306 Baa -0.0027 -1.441 -0.514 -0.481 0.1929 0.1702 0.9663 15 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 -0.1263 0.9809 -0.1476 Bcc 0.0040 2.127 0.759 0.709 0.9731 0.0936 -0.2107 Baa -0.3515 25.435 9.076 8.484 0.6100 -0.1340 0.7810 16 O(17) Bbb -0.3141 22.729 8.110 7.582 -0.3924 0.8052 0.4447 Bcc 0.6656 -48.164 -17.186 -16.066 0.6885 0.5777 -0.4385 Baa -0.0593 4.288 1.530 1.430 0.6544 -0.4776 -0.5862 17 O(17) Bbb -0.0220 1.590 0.567 0.530 0.0076 0.7793 -0.6265 Bcc 0.0812 -5.878 -2.097 -1.961 0.7562 0.4055 0.5136 Baa -0.0099 -5.306 -1.893 -1.770 0.9294 0.2160 -0.2993 18 H(1) Bbb -0.0009 -0.486 -0.173 -0.162 -0.3274 0.8570 -0.3980 Bcc 0.0109 5.792 2.067 1.932 0.1705 0.4679 0.8672 Baa -0.2283 16.522 5.895 5.511 0.6961 0.3187 -0.6434 19 O(17) Bbb -0.1690 12.229 4.364 4.079 -0.1920 0.9461 0.2609 Bcc 0.3973 -28.751 -10.259 -9.590 0.6918 -0.0580 0.7197 Baa -0.9336 67.553 24.104 22.533 -0.5041 0.0299 0.8631 20 O(17) Bbb -0.9187 66.478 23.721 22.175 0.5419 0.7891 0.2892 Bcc 1.8523 -134.031 -47.825 -44.708 0.6725 -0.6135 0.4140 --------------------------------------------------------------------------------- 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 ----1968.3507 -17.5871 -6.0501 -0.0012 -0.0012 -0.0009 Low frequencies --- 6.1511 74.2141 100.7969 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 36.3168735 13.3926705 26.4879325 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 -- -1968.3506 74.1701 100.6353 Red. masses -- 1.1192 2.3152 4.1408 Frc consts -- 2.5548 0.0075 0.0247 IR Inten -- 650.2899 0.4089 8.5700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.11 0.03 0.01 -0.09 -0.16 0.08 2 1 0.00 0.00 0.00 0.17 0.00 -0.01 -0.11 -0.11 0.23 3 1 0.00 0.00 0.00 0.13 0.03 0.00 -0.13 -0.30 0.06 4 1 0.00 -0.01 0.00 0.11 0.10 0.03 -0.08 -0.17 0.04 5 6 -0.02 -0.05 0.02 0.02 0.00 -0.01 -0.02 -0.04 -0.03 6 1 -0.37 0.88 -0.29 0.00 0.00 0.01 -0.02 -0.05 -0.03 7 6 0.01 0.02 0.00 0.02 -0.06 -0.05 -0.01 -0.02 -0.03 8 1 0.00 -0.01 0.00 0.05 -0.06 -0.06 0.02 0.10 -0.07 9 6 0.00 0.00 0.00 0.02 -0.09 -0.07 -0.02 -0.13 -0.14 10 1 0.00 0.00 0.00 0.17 -0.32 -0.03 0.00 -0.32 -0.08 11 1 -0.01 0.00 0.00 -0.14 -0.12 -0.30 -0.08 -0.13 -0.33 12 6 0.00 0.00 0.00 0.02 0.20 0.14 -0.02 0.01 -0.07 13 1 0.00 0.00 0.00 -0.14 0.48 0.09 -0.03 0.25 -0.15 14 1 0.00 0.00 0.00 0.02 0.12 0.09 -0.03 -0.12 -0.19 15 1 0.00 0.00 0.00 0.18 0.21 0.43 0.02 0.00 0.17 16 8 0.00 0.01 -0.01 -0.02 0.01 0.01 0.01 0.08 -0.03 17 8 0.00 0.00 0.00 -0.09 -0.01 0.00 0.12 0.21 -0.13 18 1 -0.02 0.00 0.00 -0.13 0.00 0.01 -0.02 0.14 -0.31 19 8 -0.03 -0.01 0.01 -0.04 -0.06 -0.04 0.00 -0.03 0.13 20 8 0.05 -0.03 0.00 -0.03 -0.02 -0.01 0.01 0.05 0.21 4 5 6 A A A Frequencies -- 146.7243 171.3176 175.9533 Red. masses -- 3.4480 1.1852 3.4854 Frc consts -- 0.0437 0.0205 0.0636 IR Inten -- 0.5629 0.2334 4.6643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.01 0.03 -0.02 0.00 -0.12 -0.10 0.06 2 1 -0.33 0.02 -0.12 0.44 -0.11 0.41 -0.26 -0.01 0.19 3 1 0.18 0.01 -0.02 -0.43 -0.32 0.02 -0.12 -0.20 0.05 4 1 -0.12 -0.31 0.22 0.12 0.36 -0.38 -0.13 -0.25 0.04 5 6 -0.01 0.01 -0.05 0.00 -0.01 -0.03 0.03 0.05 -0.02 6 1 0.08 0.00 -0.01 0.01 -0.02 -0.03 -0.01 0.02 -0.15 7 6 0.02 0.07 -0.09 0.00 0.01 -0.01 0.03 0.05 0.06 8 1 -0.01 0.09 -0.08 -0.03 0.03 0.00 0.02 0.11 0.05 9 6 0.12 0.00 -0.02 0.00 0.02 0.01 0.02 -0.04 -0.02 10 1 0.21 0.00 -0.04 0.00 0.05 0.00 -0.01 -0.17 0.03 11 1 0.21 0.02 -0.06 0.02 0.02 0.04 0.03 -0.03 -0.15 12 6 0.05 -0.15 0.18 0.00 -0.01 0.01 0.04 0.01 -0.05 13 1 -0.06 -0.16 0.21 -0.02 -0.09 0.04 0.14 0.32 -0.17 14 1 0.21 -0.24 0.27 0.01 0.04 0.07 0.01 -0.23 -0.28 15 1 -0.06 -0.18 0.24 -0.01 -0.01 -0.06 -0.01 -0.02 0.26 16 8 -0.12 0.01 -0.01 -0.01 0.01 -0.03 0.17 0.14 -0.06 17 8 -0.19 0.01 -0.05 -0.07 -0.02 -0.02 -0.11 -0.13 0.09 18 1 -0.19 0.01 -0.06 -0.10 0.00 0.00 -0.29 0.01 0.24 19 8 0.07 0.07 -0.04 0.03 0.01 0.02 0.05 0.04 0.10 20 8 0.14 0.07 0.05 0.03 0.01 0.02 -0.07 0.00 -0.15 7 8 9 A A A Frequencies -- 197.8447 242.7732 269.0609 Red. masses -- 1.7938 2.0563 3.9619 Frc consts -- 0.0414 0.0714 0.1690 IR Inten -- 0.9902 0.5592 3.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.06 -0.04 0.09 -0.01 -0.05 0.05 2 1 -0.13 0.00 -0.15 -0.07 0.00 0.26 -0.04 -0.01 0.14 3 1 0.21 0.05 -0.04 -0.12 -0.19 0.07 -0.01 -0.14 0.03 4 1 -0.01 -0.17 0.14 -0.05 -0.06 0.03 -0.01 -0.06 0.05 5 6 0.02 -0.02 -0.04 0.00 0.06 0.00 0.01 0.02 -0.02 6 1 0.00 -0.04 -0.03 -0.02 0.10 0.00 0.01 -0.02 0.07 7 6 0.01 -0.06 0.01 0.01 0.03 -0.08 -0.02 -0.06 -0.06 8 1 -0.02 -0.06 0.02 0.07 0.05 -0.09 0.02 -0.26 -0.02 9 6 -0.01 0.01 0.05 0.05 -0.05 -0.11 -0.04 0.10 0.05 10 1 -0.02 0.11 0.02 0.11 -0.14 -0.10 -0.04 0.30 -0.01 11 1 -0.05 0.00 0.16 0.03 -0.05 -0.21 -0.03 0.10 0.25 12 6 0.02 0.07 -0.03 0.03 0.00 0.03 -0.06 -0.01 0.02 13 1 -0.05 -0.34 0.12 -0.20 -0.37 0.20 0.06 0.27 -0.09 14 1 -0.05 0.47 0.22 0.07 0.36 0.36 -0.02 -0.33 -0.19 15 1 0.19 0.13 -0.48 0.18 0.06 -0.35 -0.24 -0.07 0.33 16 8 0.08 0.07 -0.05 -0.01 -0.02 0.01 0.14 0.06 -0.06 17 8 -0.10 -0.02 -0.05 0.10 -0.05 0.11 0.07 -0.10 0.07 18 1 -0.26 0.03 -0.05 0.11 -0.03 0.15 -0.33 -0.02 0.03 19 8 -0.01 -0.06 0.04 -0.06 0.02 -0.06 -0.14 -0.05 -0.25 20 8 -0.01 0.01 0.09 -0.06 0.07 -0.02 0.07 0.09 0.17 10 11 12 A A A Frequencies -- 279.6291 306.5105 314.6845 Red. masses -- 2.5364 1.6605 2.0475 Frc consts -- 0.1169 0.0919 0.1195 IR Inten -- 29.2246 46.3036 29.1827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.01 0.12 -0.06 0.09 -0.10 0.06 -0.07 2 1 -0.11 0.01 0.10 0.09 -0.04 0.10 -0.09 0.04 -0.09 3 1 -0.23 -0.08 0.00 0.31 -0.16 0.03 -0.24 0.15 -0.02 4 1 -0.08 -0.08 -0.15 0.09 -0.04 0.30 -0.07 0.01 -0.24 5 6 0.03 0.02 0.00 0.01 0.00 -0.05 0.01 0.00 0.06 6 1 -0.03 0.11 0.04 -0.05 0.05 -0.06 0.04 -0.06 0.07 7 6 0.05 -0.03 0.02 -0.02 0.03 -0.02 0.01 -0.02 0.03 8 1 0.02 -0.11 0.05 -0.03 0.06 -0.03 0.06 -0.06 0.02 9 6 0.13 0.01 0.09 -0.04 0.05 -0.01 -0.05 -0.06 -0.04 10 1 0.10 0.11 0.06 -0.04 0.11 -0.03 -0.05 -0.18 -0.01 11 1 0.12 0.00 0.17 -0.02 0.05 0.05 -0.07 -0.06 -0.16 12 6 0.19 0.06 -0.07 -0.07 -0.01 0.02 -0.07 -0.02 0.02 13 1 0.36 0.19 -0.14 -0.08 0.01 0.02 -0.16 -0.10 0.07 14 1 0.06 0.01 -0.24 -0.01 -0.08 0.02 -0.03 0.06 0.12 15 1 0.23 0.07 0.01 -0.13 -0.03 0.07 -0.02 -0.01 -0.04 16 8 -0.06 -0.06 0.03 0.02 -0.01 -0.05 0.11 0.07 0.04 17 8 -0.07 0.01 -0.06 -0.03 -0.04 -0.06 -0.07 0.03 -0.01 18 1 0.57 -0.02 0.17 0.74 -0.03 0.30 0.69 0.05 0.37 19 8 -0.08 -0.04 -0.05 0.00 0.01 0.04 0.01 -0.01 -0.06 20 8 -0.08 0.05 0.05 -0.05 0.04 0.01 0.10 -0.06 0.03 13 14 15 A A A Frequencies -- 443.9414 463.9376 580.7329 Red. masses -- 4.3414 3.1170 4.4818 Frc consts -- 0.5041 0.3953 0.8905 IR Inten -- 3.8572 3.1923 2.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.03 0.04 0.10 -0.07 0.12 0.12 2 1 -0.10 0.03 0.08 0.10 0.01 0.11 0.06 0.04 0.04 3 1 -0.15 0.01 0.05 0.19 -0.05 0.05 0.00 0.16 0.12 4 1 0.02 -0.18 -0.17 0.01 0.18 0.30 -0.07 0.27 0.21 5 6 0.20 -0.01 0.14 -0.10 0.02 0.01 -0.13 -0.04 0.11 6 1 0.01 0.21 0.13 0.00 -0.10 0.05 -0.02 -0.20 0.19 7 6 0.11 0.07 0.10 -0.09 0.06 0.16 -0.07 0.09 -0.11 8 1 0.30 0.01 0.07 -0.16 -0.03 0.19 0.08 0.23 -0.17 9 6 -0.05 0.04 -0.06 -0.01 -0.15 0.11 0.11 0.15 -0.16 10 1 -0.11 -0.08 0.00 -0.06 -0.49 0.22 0.20 0.33 -0.23 11 1 -0.06 0.04 -0.15 0.00 -0.14 -0.27 0.20 0.16 0.00 12 6 -0.11 -0.01 0.02 0.06 -0.01 -0.03 0.11 0.01 0.00 13 1 -0.22 -0.08 0.07 0.18 -0.03 -0.05 0.01 0.00 0.03 14 1 0.03 -0.04 0.14 -0.15 0.15 -0.10 0.27 -0.07 0.09 15 1 -0.19 -0.03 0.02 0.23 0.04 -0.15 0.01 -0.02 0.06 16 8 0.14 -0.18 0.13 0.03 -0.03 -0.07 0.13 -0.02 0.00 17 8 -0.06 -0.02 -0.20 0.01 -0.06 -0.11 -0.01 -0.06 -0.11 18 1 -0.28 -0.13 -0.48 -0.03 -0.06 -0.13 -0.08 -0.06 -0.15 19 8 -0.05 0.05 -0.04 -0.07 0.15 -0.09 -0.10 0.01 0.07 20 8 -0.10 0.12 -0.04 0.10 0.00 0.00 -0.03 -0.24 0.06 16 17 18 A A A Frequencies -- 598.9343 695.4819 768.5355 Red. masses -- 4.0794 5.0474 1.4884 Frc consts -- 0.8622 1.4384 0.5180 IR Inten -- 4.2428 7.3734 0.5748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.23 0.17 0.10 -0.06 -0.10 0.02 -0.01 -0.01 2 1 -0.32 0.40 0.46 -0.22 0.18 0.26 -0.05 0.04 0.04 3 1 -0.13 -0.02 0.13 0.03 -0.35 -0.14 -0.02 -0.04 -0.01 4 1 -0.13 0.03 0.19 0.08 -0.41 -0.17 0.02 -0.09 -0.05 5 6 0.06 0.24 -0.03 0.25 0.20 -0.14 0.04 0.02 0.00 6 1 0.10 0.21 0.02 0.09 0.06 0.11 0.01 0.03 0.05 7 6 0.07 -0.11 -0.01 0.01 0.12 0.08 -0.05 0.00 -0.06 8 1 0.06 -0.15 0.00 -0.04 0.13 0.09 -0.01 0.14 -0.10 9 6 -0.04 -0.04 0.03 0.01 0.06 0.01 -0.02 -0.13 0.00 10 1 -0.08 0.09 -0.01 -0.03 -0.18 0.09 -0.15 0.40 -0.14 11 1 -0.10 -0.06 0.19 -0.03 0.06 -0.21 0.20 -0.11 0.53 12 6 -0.07 0.00 0.00 -0.04 0.01 -0.01 -0.01 -0.03 0.00 13 1 -0.10 0.03 0.00 0.00 -0.07 0.01 -0.21 0.24 -0.04 14 1 -0.06 0.00 0.01 0.03 -0.04 0.01 -0.18 0.18 0.00 15 1 -0.04 0.00 0.04 -0.18 -0.01 -0.06 0.41 0.06 0.16 16 8 -0.07 -0.03 -0.10 -0.09 -0.01 -0.03 0.03 -0.02 0.03 17 8 0.02 -0.06 -0.10 0.00 0.03 0.05 -0.01 0.01 0.00 18 1 -0.03 -0.06 -0.11 -0.06 0.04 0.04 0.00 -0.01 -0.03 19 8 0.12 -0.15 0.03 -0.17 0.07 0.00 -0.03 0.08 0.02 20 8 0.05 -0.03 -0.01 0.02 -0.30 0.09 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 830.1494 939.7590 965.5364 Red. masses -- 2.2176 2.2485 2.0871 Frc consts -- 0.9004 1.1700 1.1464 IR Inten -- 11.5071 19.5140 6.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.05 -0.05 0.10 -0.05 0.01 -0.03 2 1 0.13 -0.11 -0.09 -0.01 -0.13 -0.34 0.09 -0.03 0.05 3 1 0.08 0.02 -0.02 -0.30 0.51 0.26 0.14 -0.13 -0.08 4 1 -0.02 0.17 0.09 0.11 -0.15 -0.40 -0.07 0.20 0.20 5 6 -0.06 -0.02 0.00 0.06 -0.03 0.08 -0.04 -0.01 -0.02 6 1 0.02 -0.09 -0.06 0.02 -0.05 0.02 0.02 -0.02 0.01 7 6 0.18 -0.01 0.19 0.04 0.02 -0.04 0.17 -0.11 -0.05 8 1 0.28 -0.07 0.19 0.14 0.09 -0.07 0.31 0.14 -0.13 9 6 0.02 0.00 -0.09 0.02 -0.02 0.03 0.06 -0.06 0.02 10 1 -0.36 0.19 -0.07 0.14 0.00 0.00 0.38 0.06 -0.08 11 1 0.14 0.02 0.21 0.00 -0.03 0.03 -0.30 -0.14 0.21 12 6 0.01 -0.01 -0.05 -0.05 0.00 0.03 -0.09 0.05 0.03 13 1 -0.48 0.11 0.03 0.15 0.00 -0.02 0.26 -0.13 0.01 14 1 0.29 0.01 0.25 -0.23 0.03 -0.12 -0.18 -0.10 -0.17 15 1 0.10 0.00 0.23 -0.02 0.02 -0.09 -0.35 0.00 -0.20 16 8 -0.08 0.05 -0.07 -0.11 0.14 -0.03 0.02 -0.02 0.00 17 8 0.02 -0.02 0.00 0.06 -0.11 -0.08 -0.01 0.02 0.02 18 1 -0.01 0.02 0.06 0.00 0.00 0.09 0.00 0.01 0.00 19 8 -0.04 0.02 -0.02 -0.02 0.03 0.00 -0.06 0.12 0.03 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 22 23 24 A A A Frequencies -- 973.7376 1035.8630 1042.9348 Red. masses -- 2.0183 6.0717 3.7670 Frc consts -- 1.1275 3.8385 2.4141 IR Inten -- 16.4265 22.7641 3.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 -0.04 -0.01 0.11 -0.02 0.00 -0.17 2 1 0.15 -0.11 -0.05 0.08 -0.15 -0.25 0.05 0.06 0.26 3 1 0.13 -0.03 -0.05 -0.11 0.39 0.20 0.30 -0.58 -0.33 4 1 -0.06 0.23 0.17 0.00 0.16 -0.09 -0.08 0.00 0.27 5 6 -0.01 0.00 -0.02 0.06 -0.01 -0.06 -0.05 0.03 0.04 6 1 0.02 0.03 -0.03 -0.15 0.27 -0.23 -0.03 0.19 0.14 7 6 0.06 0.15 0.00 0.01 -0.08 -0.04 0.00 0.00 -0.02 8 1 0.14 0.06 0.00 -0.08 0.02 -0.04 0.09 0.00 -0.04 9 6 0.09 0.00 0.05 -0.10 -0.02 0.01 -0.07 0.00 -0.01 10 1 0.12 -0.05 0.06 -0.18 -0.05 0.03 -0.08 0.00 -0.01 11 1 0.48 0.09 -0.11 -0.27 -0.06 0.07 -0.09 0.00 0.00 12 6 -0.15 -0.04 0.01 0.08 -0.01 0.01 0.05 -0.02 0.03 13 1 -0.03 0.18 -0.09 0.03 -0.04 0.03 0.13 0.00 0.01 14 1 -0.54 0.23 -0.16 0.17 -0.05 0.06 -0.03 0.01 -0.02 15 1 0.24 0.05 -0.06 0.04 -0.02 0.06 0.11 -0.01 -0.01 16 8 0.01 -0.02 -0.01 0.04 -0.08 -0.08 -0.06 0.18 0.21 17 8 -0.01 0.02 0.02 -0.03 0.07 0.06 0.08 -0.15 -0.13 18 1 -0.02 0.01 0.00 -0.04 0.02 -0.02 -0.05 -0.04 0.02 19 8 0.05 -0.08 -0.05 0.27 0.22 -0.18 0.11 0.03 -0.06 20 8 -0.05 -0.03 0.04 -0.26 -0.14 0.19 -0.08 -0.04 0.05 25 26 27 A A A Frequencies -- 1067.9390 1080.7160 1138.9210 Red. masses -- 2.2641 1.8739 2.2283 Frc consts -- 1.5214 1.2895 1.7030 IR Inten -- 8.6768 8.6644 7.9873 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.00 -0.11 -0.06 0.03 0.04 0.00 -0.02 2 1 -0.24 0.24 0.17 0.32 -0.33 -0.28 -0.07 0.07 0.06 3 1 -0.16 -0.10 0.01 0.18 0.21 0.03 -0.05 -0.08 -0.02 4 1 0.05 -0.31 -0.11 -0.08 0.45 0.13 0.03 -0.14 -0.04 5 6 -0.06 -0.06 -0.01 0.10 0.09 -0.07 -0.06 -0.03 0.05 6 1 -0.08 -0.01 -0.02 0.02 0.07 -0.13 0.10 0.05 0.29 7 6 -0.03 -0.12 0.02 -0.05 -0.01 -0.04 0.01 0.19 -0.06 8 1 -0.38 -0.22 0.12 -0.30 -0.06 0.02 0.12 0.33 -0.12 9 6 0.20 0.01 0.03 0.07 -0.03 0.05 0.04 -0.14 0.11 10 1 0.21 -0.07 0.05 -0.03 -0.04 0.07 -0.15 -0.01 0.12 11 1 0.31 0.04 -0.10 -0.01 -0.05 0.03 -0.20 -0.19 0.28 12 6 -0.12 0.03 -0.10 -0.02 0.04 -0.07 0.00 0.09 -0.07 13 1 -0.42 0.06 -0.04 -0.28 -0.04 0.01 -0.22 -0.17 0.06 14 1 0.06 0.02 0.08 0.24 -0.06 0.11 0.36 -0.16 0.10 15 1 -0.17 0.02 0.06 -0.21 -0.01 0.08 -0.42 -0.01 0.06 16 8 0.01 0.02 0.04 0.00 0.02 0.10 0.01 0.00 -0.03 17 8 0.01 -0.02 -0.01 0.01 -0.03 -0.03 0.00 0.01 0.01 18 1 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.01 19 8 0.04 0.08 -0.01 -0.02 -0.01 0.02 0.04 -0.07 -0.04 20 8 -0.04 0.00 0.02 0.03 0.00 -0.01 -0.03 -0.01 0.01 28 29 30 A A A Frequencies -- 1165.0669 1188.1151 1265.8616 Red. masses -- 2.7123 1.9202 1.2505 Frc consts -- 2.1691 1.5970 1.1806 IR Inten -- 13.9992 4.1195 8.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.05 0.00 -0.05 -0.02 -0.02 0.01 0.01 2 1 0.18 -0.23 -0.18 0.07 -0.09 -0.05 -0.01 0.02 0.06 3 1 0.14 -0.08 -0.07 0.06 -0.03 -0.03 -0.04 0.09 0.04 4 1 0.04 -0.04 -0.11 0.00 0.02 -0.01 -0.03 0.11 0.11 5 6 -0.06 0.20 0.17 -0.05 0.04 0.08 0.04 -0.09 -0.06 6 1 0.06 0.30 0.44 0.16 0.22 0.55 0.19 0.27 0.66 7 6 -0.14 -0.06 0.10 0.07 -0.06 -0.14 0.03 -0.01 0.03 8 1 0.12 -0.25 0.10 0.08 -0.12 -0.12 -0.50 0.10 0.11 9 6 0.05 -0.04 -0.09 -0.02 0.09 0.12 0.01 -0.01 -0.06 10 1 0.31 0.22 -0.22 -0.14 -0.29 0.25 -0.19 0.04 -0.04 11 1 0.18 -0.02 0.08 -0.14 0.07 -0.23 0.08 0.00 0.06 12 6 -0.03 0.05 0.02 0.01 -0.08 -0.06 -0.01 0.02 0.04 13 1 0.13 -0.08 0.02 -0.28 0.15 -0.06 0.14 -0.03 0.02 14 1 0.01 -0.09 -0.07 0.00 0.15 0.12 -0.08 -0.04 -0.08 15 1 -0.19 0.02 -0.11 0.27 -0.03 0.18 -0.04 0.02 -0.10 16 8 0.00 -0.03 -0.09 0.01 -0.01 -0.05 0.00 0.02 -0.01 17 8 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 18 1 -0.01 0.01 -0.01 -0.01 0.03 0.02 -0.05 0.08 0.10 19 8 0.07 -0.01 -0.01 -0.02 0.04 0.05 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1273.0342 1305.3326 1347.4284 Red. masses -- 3.6491 1.2393 1.3336 Frc consts -- 3.4843 1.2442 1.4265 IR Inten -- 76.1841 0.6434 2.7541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.07 0.00 -0.01 0.01 0.00 0.00 0.02 2 1 0.17 0.06 0.39 -0.03 0.01 0.00 -0.04 0.01 -0.04 3 1 0.19 -0.08 -0.13 -0.03 0.04 0.02 -0.03 0.02 0.02 4 1 -0.16 0.15 0.43 0.01 0.04 0.01 0.01 0.03 -0.02 5 6 0.29 -0.20 0.18 0.00 -0.01 -0.03 -0.01 -0.01 -0.07 6 1 -0.11 -0.16 0.05 0.03 0.08 0.13 0.00 0.09 0.16 7 6 -0.15 -0.02 -0.01 -0.02 -0.01 0.09 -0.01 -0.08 0.02 8 1 0.29 -0.16 -0.05 -0.07 0.45 -0.01 0.33 0.37 -0.17 9 6 0.01 -0.01 0.03 -0.01 0.03 0.01 -0.11 -0.01 0.05 10 1 0.22 0.03 -0.02 0.63 0.09 -0.13 0.18 -0.05 0.01 11 1 0.06 0.00 -0.05 -0.44 -0.05 0.01 0.71 0.15 -0.16 12 6 0.00 0.01 -0.04 0.00 -0.06 -0.05 0.01 0.05 -0.03 13 1 -0.11 -0.01 -0.01 -0.16 0.11 -0.07 0.04 -0.13 0.03 14 1 0.12 -0.01 0.06 0.02 0.11 0.10 0.19 -0.07 0.06 15 1 -0.03 0.00 0.07 0.19 -0.03 0.12 -0.06 0.02 0.08 16 8 -0.08 0.04 -0.14 0.00 0.00 0.01 0.00 0.00 0.02 17 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.13 0.19 -0.02 0.03 0.04 -0.02 0.03 0.04 19 8 0.01 0.04 0.00 0.01 -0.03 -0.03 0.00 0.00 -0.01 20 8 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1363.1778 1417.5953 1418.5800 Red. masses -- 1.3589 1.3384 1.5372 Frc consts -- 1.4878 1.5847 1.8225 IR Inten -- 5.3004 4.6531 5.1330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.05 -0.11 -0.09 0.02 -0.04 -0.01 2 1 0.12 -0.06 0.01 -0.31 0.20 0.42 -0.19 0.10 0.10 3 1 0.07 -0.09 -0.05 -0.21 0.49 0.08 -0.06 0.17 0.04 4 1 -0.02 -0.10 0.03 0.02 0.39 0.33 0.02 0.22 0.04 5 6 0.01 0.04 0.13 -0.02 0.03 0.04 0.00 0.00 -0.06 6 1 -0.04 -0.10 -0.28 0.00 -0.03 -0.11 -0.08 0.05 0.11 7 6 0.03 -0.08 0.00 0.03 0.01 -0.02 -0.12 -0.06 0.04 8 1 -0.44 0.72 -0.10 -0.14 -0.06 0.03 0.54 0.29 -0.19 9 6 0.03 0.02 -0.01 -0.04 -0.01 0.01 0.14 0.04 -0.02 10 1 -0.25 -0.10 0.08 0.12 0.01 -0.03 -0.51 -0.12 0.15 11 1 0.10 0.03 -0.01 0.09 0.01 -0.01 -0.22 -0.03 0.04 12 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.02 -0.01 0.03 13 1 0.03 0.00 0.01 0.00 -0.05 0.01 0.06 0.12 -0.04 14 1 -0.04 -0.01 -0.03 0.03 -0.02 0.00 -0.05 0.01 0.02 15 1 -0.02 0.01 -0.04 0.01 0.00 0.04 0.00 0.01 -0.12 16 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.02 17 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 -0.06 -0.07 0.06 -0.11 -0.14 -0.01 0.01 0.02 19 8 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 20 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1423.8451 1469.0814 1484.2365 Red. masses -- 1.2337 1.1509 1.0481 Frc consts -- 1.4736 1.4634 1.3603 IR Inten -- 4.4004 55.4041 8.8497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.05 -0.02 0.01 2 1 0.02 -0.01 0.00 0.10 -0.03 0.06 0.04 0.07 0.45 3 1 0.01 -0.01 0.00 0.12 0.04 -0.01 0.62 0.33 -0.04 4 1 0.00 -0.02 -0.01 -0.01 -0.09 -0.09 0.05 -0.04 -0.51 5 6 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.02 -0.01 0.00 6 1 0.01 -0.01 -0.01 0.05 0.05 0.14 -0.03 -0.02 -0.01 7 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 8 1 -0.04 -0.04 0.01 0.06 0.00 0.00 -0.03 0.01 0.01 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 -0.01 0.01 0.00 0.06 -0.02 0.02 -0.05 0.01 11 1 -0.06 -0.02 0.03 -0.02 0.00 -0.06 0.02 0.00 0.05 12 6 -0.14 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.53 -0.15 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.23 0.29 -0.01 0.02 0.00 0.00 0.00 0.00 15 1 0.55 0.15 0.13 -0.02 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.06 -0.01 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 -0.02 -0.01 0.06 0.00 0.00 -0.01 18 1 0.01 -0.02 -0.02 0.33 -0.55 -0.70 -0.05 0.09 0.11 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 40 41 42 A A A Frequencies -- 1488.7930 1495.6256 1505.8502 Red. masses -- 1.0742 1.0632 1.0432 Frc consts -- 1.4028 1.4012 1.3937 IR Inten -- 2.3839 2.4680 10.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.02 0.04 0.00 0.00 0.00 2 1 0.11 -0.03 0.09 -0.51 0.16 -0.26 -0.06 0.02 -0.02 3 1 -0.02 0.11 0.02 0.21 -0.36 -0.08 0.03 -0.04 -0.01 4 1 -0.02 -0.12 0.04 0.09 0.53 -0.30 0.01 0.07 -0.04 5 6 -0.01 0.01 -0.01 0.02 -0.02 0.04 0.00 0.00 0.01 6 1 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.00 -0.01 7 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.02 0.04 -0.01 -0.08 0.02 0.01 -0.05 -0.01 0.01 9 6 0.03 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.03 0.01 10 1 -0.20 0.62 -0.12 -0.02 0.12 -0.03 -0.05 0.14 -0.04 11 1 -0.14 -0.03 -0.63 -0.02 0.00 -0.13 0.05 -0.01 -0.12 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 13 1 -0.02 -0.19 0.07 -0.05 -0.12 0.05 0.39 0.34 -0.21 14 1 -0.08 -0.02 -0.10 -0.04 -0.05 -0.08 0.07 0.47 0.46 15 1 0.06 0.01 0.15 0.06 0.01 0.07 -0.41 -0.12 0.06 16 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.04 0.06 0.07 0.03 -0.03 -0.04 0.00 0.01 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 -- 1511.5629 1753.1996 3016.3995 Red. masses -- 1.0601 1.0444 1.0828 Frc consts -- 1.4271 1.8914 5.8045 IR Inten -- 8.1756 14.6027 27.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.03 -0.01 0.00 -0.01 0.02 0.02 -0.02 -0.04 0.01 3 1 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.05 4 1 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 6 1 -0.01 0.01 0.01 0.90 0.25 -0.33 0.00 0.01 -0.01 7 6 -0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.02 -0.08 8 1 0.02 0.00 0.00 0.06 0.00 -0.02 0.20 0.23 0.94 9 6 0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.16 0.03 -0.01 0.00 0.00 -0.02 -0.02 -0.05 11 1 -0.03 0.00 0.17 0.00 0.00 0.00 0.01 -0.04 0.00 12 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.18 -0.50 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.28 0.32 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 -0.06 0.67 0.00 0.00 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 0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3045.2943 3052.4920 3061.6129 Red. masses -- 1.0421 1.0370 1.0661 Frc consts -- 5.6939 5.6929 5.8876 IR Inten -- 10.6946 26.4296 13.7396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.35 0.72 -0.19 0.01 0.01 0.00 0.01 0.01 0.00 3 1 0.06 -0.09 0.39 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.40 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.03 10 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 -0.13 -0.37 11 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.16 0.89 0.05 12 6 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.13 0.22 0.65 0.00 0.01 0.01 14 1 0.00 0.00 0.00 0.31 0.25 -0.33 -0.03 -0.02 0.03 15 1 0.00 0.01 0.00 0.09 -0.48 -0.04 0.02 -0.08 -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 49 50 51 A A A Frequencies -- 3114.1753 3123.1636 3132.0467 Red. masses -- 1.0986 1.0932 1.0997 Frc consts -- 6.2773 6.2828 6.3561 IR Inten -- 3.8765 7.3497 26.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.04 -0.05 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.23 -0.49 0.12 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.11 -0.11 0.58 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 -0.56 0.05 -0.10 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.01 0.05 9 6 -0.01 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.03 -0.05 10 1 0.11 0.18 0.57 0.00 0.00 0.00 0.11 0.18 0.58 11 1 -0.04 0.24 0.00 0.00 -0.01 0.00 -0.04 0.21 0.00 12 6 -0.02 0.03 0.06 0.00 0.00 0.00 0.02 0.02 -0.06 13 1 -0.10 -0.15 -0.47 0.00 0.00 0.00 0.09 0.14 0.40 14 1 0.23 0.20 -0.23 0.00 0.00 0.00 -0.37 -0.30 0.38 15 1 0.08 -0.39 -0.01 0.00 0.00 0.00 0.02 -0.05 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3140.0397 3156.1842 3735.5586 Red. masses -- 1.1031 1.1033 1.0684 Frc consts -- 6.4084 6.4755 8.7840 IR Inten -- 18.0126 6.2099 26.6578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.01 -0.06 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.11 -0.13 0.67 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.71 -0.05 0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.09 0.28 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.04 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.05 0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 0.22 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.75 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.84 0.49 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 971.130081464.537391555.53714 X 0.99882 0.02759 -0.04000 Y -0.01546 0.96085 0.27662 Z 0.04607 -0.27568 0.96015 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08919 0.05914 0.05568 Rotational constants (GHZ): 1.85839 1.23229 1.16020 1 imaginary frequencies ignored. Zero-point vibrational energy 420844.9 (Joules/Mol) 100.58435 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.71 144.79 211.10 246.49 253.16 (Kelvin) 284.65 349.30 387.12 402.32 441.00 452.76 638.73 667.50 835.54 861.73 1000.64 1105.75 1194.40 1352.10 1389.19 1400.99 1490.37 1500.55 1536.52 1554.91 1638.65 1676.27 1709.43 1821.29 1831.61 1878.08 1938.65 1961.31 2039.60 2041.02 2048.59 2113.68 2135.48 2142.04 2151.87 2166.58 2174.80 2522.46 4339.92 4381.49 4391.85 4404.97 4480.60 4493.53 4506.31 4517.81 4541.04 5374.63 Zero-point correction= 0.160291 (Hartree/Particle) Thermal correction to Energy= 0.170818 Thermal correction to Enthalpy= 0.171762 Thermal correction to Gibbs Free Energy= 0.124144 Sum of electronic and zero-point Energies= -497.652410 Sum of electronic and thermal Energies= -497.641884 Sum of electronic and thermal Enthalpies= -497.640940 Sum of electronic and thermal Free Energies= -497.688558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.190 37.602 100.221 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.183 Vibrational 105.412 31.640 29.046 Vibration 1 0.599 1.966 4.040 Vibration 2 0.604 1.949 3.442 Vibration 3 0.617 1.906 2.714 Vibration 4 0.626 1.878 2.421 Vibration 5 0.628 1.872 2.371 Vibration 6 0.637 1.843 2.153 Vibration 7 0.659 1.775 1.782 Vibration 8 0.673 1.730 1.602 Vibration 9 0.680 1.711 1.536 Vibration 10 0.697 1.661 1.381 Vibration 11 0.702 1.646 1.338 Vibration 12 0.803 1.374 0.814 Vibration 13 0.821 1.330 0.755 Vibration 14 0.937 1.073 0.484 Vibration 15 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.790505D-57 -57.102095 -131.482433 Total V=0 0.423309D+17 16.626657 38.284293 Vib (Bot) 0.120317D-70 -70.919674 -163.298583 Vib (Bot) 1 0.277906D+01 0.443897 1.022112 Vib (Bot) 2 0.203907D+01 0.309432 0.712494 Vib (Bot) 3 0.138327D+01 0.140905 0.324447 Vib (Bot) 4 0.117582D+01 0.070342 0.161968 Vib (Bot) 5 0.114308D+01 0.058076 0.133725 Vib (Bot) 6 0.100866D+01 0.003746 0.008627 Vib (Bot) 7 0.806645D+00 -0.093317 -0.214871 Vib (Bot) 8 0.718625D+00 -0.143498 -0.330415 Vib (Bot) 9 0.687695D+00 -0.162604 -0.374410 Vib (Bot) 10 0.618166D+00 -0.208895 -0.480999 Vib (Bot) 11 0.599254D+00 -0.222389 -0.512069 Vib (Bot) 12 0.388176D+00 -0.410971 -0.946295 Vib (Bot) 13 0.365422D+00 -0.437205 -1.006702 Vib (Bot) 14 0.262204D+00 -0.581361 -1.338634 Vib (Bot) 15 0.249582D+00 -0.602786 -1.387966 Vib (V=0) 0.644286D+03 2.809079 6.468143 Vib (V=0) 1 0.332368D+01 0.521619 1.201072 Vib (V=0) 2 0.259948D+01 0.414886 0.955310 Vib (V=0) 3 0.197086D+01 0.294655 0.678469 Vib (V=0) 4 0.177772D+01 0.249862 0.575329 Vib (V=0) 5 0.174765D+01 0.242454 0.558271 Vib (V=0) 6 0.162579D+01 0.211064 0.485994 Vib (V=0) 7 0.144904D+01 0.161080 0.370901 Vib (V=0) 8 0.137546D+01 0.138447 0.318785 Vib (V=0) 9 0.135025D+01 0.130414 0.300289 Vib (V=0) 10 0.129507D+01 0.112292 0.258561 Vib (V=0) 11 0.128045D+01 0.107363 0.247213 Vib (V=0) 12 0.113299D+01 0.054227 0.124863 Vib (V=0) 13 0.111930D+01 0.048947 0.112704 Vib (V=0) 14 0.106458D+01 0.027178 0.062580 Vib (V=0) 15 0.105883D+01 0.024826 0.057165 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.532446D+06 5.726276 13.185237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000470 -0.000001304 0.000000468 2 1 -0.000001507 -0.000000795 -0.000000202 3 1 -0.000000048 -0.000000713 0.000000250 4 1 -0.000000751 -0.000002016 0.000000656 5 6 0.000000044 -0.000000810 0.000000870 6 1 0.000000556 -0.000000693 -0.000000794 7 6 0.000000207 0.000000489 -0.000000499 8 1 0.000000347 0.000000665 -0.000000154 9 6 -0.000000424 0.000000575 -0.000000370 10 1 -0.000000083 0.000000459 0.000000032 11 1 -0.000001155 0.000000590 -0.000000552 12 6 -0.000000192 0.000001806 -0.000000536 13 1 -0.000000214 0.000001978 -0.000000672 14 1 -0.000000634 0.000002163 -0.000000768 15 1 0.000000597 0.000001917 -0.000000567 16 8 -0.000000407 -0.000000476 0.000001084 17 8 0.000000777 -0.000001871 -0.000000020 18 1 0.000000867 -0.000001773 0.000001043 19 8 0.000001796 0.000000713 -0.000000666 20 8 0.000000693 -0.000000901 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002163 RMS 0.000000945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001816 RMS 0.000000344 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 --- -0.09361 0.00141 0.00187 0.00242 0.00453 Eigenvalues --- 0.00811 0.01271 0.01947 0.02674 0.03173 Eigenvalues --- 0.03497 0.03806 0.03851 0.04366 0.04430 Eigenvalues --- 0.04554 0.04582 0.04948 0.06215 0.07001 Eigenvalues --- 0.07437 0.09880 0.10409 0.12159 0.12329 Eigenvalues --- 0.12487 0.13084 0.13926 0.14449 0.15044 Eigenvalues --- 0.16120 0.17842 0.20134 0.20653 0.21620 Eigenvalues --- 0.25515 0.27804 0.28948 0.30021 0.30903 Eigenvalues --- 0.31617 0.32267 0.33406 0.33609 0.33653 Eigenvalues --- 0.33924 0.34216 0.34620 0.34633 0.34889 Eigenvalues --- 0.35032 0.36227 0.47051 0.50103 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 -0.75543 0.55476 0.17141 0.11845 -0.10364 A13 A35 D5 D20 D2 1 0.08628 0.07040 -0.06372 -0.06119 -0.05753 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R2 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 R3 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 R4 2.83330 0.00000 0.00000 0.00000 0.00000 2.83330 R5 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R6 2.93443 0.00000 0.00000 0.00000 0.00000 2.93443 R7 2.58611 0.00000 0.00000 0.00000 0.00000 2.58612 R8 2.39896 0.00000 0.00000 0.00000 0.00000 2.39896 R9 2.07260 0.00000 0.00000 0.00000 0.00000 2.07260 R10 2.85956 0.00000 0.00000 0.00000 0.00000 2.85956 R11 2.67338 0.00000 0.00000 0.00000 0.00000 2.67338 R12 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R13 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R14 2.88108 0.00000 0.00000 0.00000 0.00000 2.88108 R15 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R16 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R17 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R18 2.68014 0.00000 0.00000 0.00000 0.00000 2.68014 R19 1.83089 0.00000 0.00000 0.00000 0.00000 1.83089 R20 2.63357 0.00000 0.00000 -0.00001 -0.00001 2.63356 A1 1.89159 0.00000 0.00000 0.00000 0.00000 1.89159 A2 1.88938 0.00000 0.00000 0.00000 0.00000 1.88938 A3 1.93312 0.00000 0.00000 0.00000 0.00000 1.93312 A4 1.90251 0.00000 0.00000 0.00000 0.00000 1.90251 A5 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A6 1.93200 0.00000 0.00000 0.00000 0.00000 1.93200 A7 1.98209 0.00000 0.00000 0.00000 0.00000 1.98209 A8 2.04498 0.00000 0.00000 -0.00001 -0.00001 2.04497 A9 1.88590 0.00000 0.00000 0.00000 0.00000 1.88589 A10 1.50527 0.00000 0.00000 0.00000 0.00000 1.50526 A11 1.94502 0.00000 0.00000 0.00001 0.00001 1.94504 A12 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A13 2.35238 0.00000 0.00000 0.00000 0.00000 2.35238 A14 1.82965 0.00000 0.00000 0.00000 0.00000 1.82965 A15 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A16 1.82374 0.00000 0.00000 0.00000 0.00000 1.82374 A17 1.93389 0.00000 0.00000 0.00000 0.00000 1.93389 A18 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A19 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A20 1.90147 0.00000 0.00000 0.00000 0.00000 1.90147 A21 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A22 1.96340 0.00000 0.00000 0.00000 0.00000 1.96340 A23 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 A24 1.93397 0.00000 0.00000 0.00000 0.00000 1.93397 A25 1.91964 0.00000 0.00000 0.00000 0.00000 1.91964 A26 1.94012 0.00000 0.00000 0.00000 0.00000 1.94012 A27 1.93011 0.00000 0.00000 0.00000 0.00000 1.93011 A28 1.93684 0.00000 0.00000 0.00000 0.00000 1.93684 A29 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A30 1.88374 0.00000 0.00000 0.00000 0.00000 1.88374 A31 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A32 1.95837 0.00000 0.00000 0.00000 0.00000 1.95838 A33 1.80929 0.00000 0.00000 0.00000 0.00000 1.80929 A34 1.82924 0.00000 0.00000 0.00000 0.00000 1.82924 A35 1.63317 0.00000 0.00000 0.00000 0.00000 1.63318 D1 -2.82865 0.00000 0.00000 0.00013 0.00013 -2.82852 D2 -1.11380 0.00000 0.00000 0.00012 0.00012 -1.11368 D3 1.28737 0.00000 0.00000 0.00011 0.00011 1.28749 D4 -0.74141 0.00000 0.00000 0.00012 0.00012 -0.74129 D5 0.97344 0.00000 0.00000 0.00012 0.00012 0.97356 D6 -2.90858 0.00000 0.00000 0.00011 0.00011 -2.90847 D7 1.35868 0.00000 0.00000 0.00012 0.00012 1.35880 D8 3.07353 0.00000 0.00000 0.00012 0.00012 3.07364 D9 -0.80849 0.00000 0.00000 0.00011 0.00011 -0.80838 D10 2.24862 0.00000 0.00000 -0.00001 -0.00001 2.24861 D11 0.18785 0.00000 0.00000 0.00000 0.00000 0.18785 D12 -1.89979 0.00000 0.00000 0.00000 0.00000 -1.89980 D13 -0.50931 0.00000 0.00000 0.00000 0.00000 -0.50931 D14 1.63966 0.00000 0.00000 0.00000 0.00000 1.63966 D15 -2.50966 0.00000 0.00000 0.00000 0.00000 -2.50966 D16 1.49126 0.00000 0.00000 0.00000 0.00000 1.49125 D17 -2.64296 0.00000 0.00000 0.00000 0.00000 -2.64296 D18 -0.50909 0.00000 0.00000 0.00000 0.00000 -0.50909 D19 -2.82900 0.00000 0.00000 0.00001 0.00001 -2.82899 D20 -0.68003 0.00000 0.00000 0.00001 0.00001 -0.68002 D21 1.45384 0.00000 0.00000 0.00001 0.00001 1.45385 D22 3.11819 0.00000 0.00000 0.00002 0.00002 3.11821 D23 0.92893 0.00000 0.00000 0.00002 0.00002 0.92894 D24 -0.77853 0.00000 0.00000 0.00001 0.00001 -0.77852 D25 0.22853 0.00000 0.00000 0.00000 0.00000 0.22853 D26 1.09127 0.00000 0.00000 -0.00002 -0.00002 1.09125 D27 -0.92649 0.00000 0.00000 -0.00002 -0.00002 -0.92651 D28 -3.04035 0.00000 0.00000 -0.00002 -0.00002 -3.04037 D29 -3.09751 0.00000 0.00000 -0.00002 -0.00002 -3.09753 D30 1.16791 0.00000 0.00000 -0.00002 -0.00002 1.16789 D31 -0.94595 0.00000 0.00000 -0.00002 -0.00002 -0.94597 D32 -0.98873 0.00000 0.00000 -0.00002 -0.00002 -0.98875 D33 -3.00649 0.00000 0.00000 -0.00002 -0.00002 -3.00651 D34 1.16283 0.00000 0.00000 -0.00002 -0.00002 1.16281 D35 0.73534 0.00000 0.00000 0.00001 0.00001 0.73534 D36 -1.21305 0.00000 0.00000 0.00001 0.00001 -1.21305 D37 2.94274 0.00000 0.00000 0.00000 0.00000 2.94274 D38 1.01873 0.00000 0.00000 0.00002 0.00002 1.01875 D39 3.11120 0.00000 0.00000 0.00002 0.00002 3.11122 D40 -1.07789 0.00000 0.00000 0.00002 0.00002 -1.07787 D41 -3.13116 0.00000 0.00000 0.00002 0.00002 -3.13114 D42 -1.03869 0.00000 0.00000 0.00002 0.00002 -1.03867 D43 1.05541 0.00000 0.00000 0.00002 0.00002 1.05543 D44 -1.06837 0.00000 0.00000 0.00002 0.00002 -1.06835 D45 1.02410 0.00000 0.00000 0.00002 0.00002 1.02412 D46 3.11820 0.00000 0.00000 0.00002 0.00002 3.11822 D47 -0.92186 0.00000 0.00000 -0.00003 -0.00003 -0.92189 D48 -0.55558 0.00000 0.00000 0.00000 0.00000 -0.55558 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.385681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4993 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3245 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5528 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3685 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2695 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5132 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4147 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5246 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R17 R(12,15) 1.089 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4183 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9689 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3936 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.38 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2533 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0056 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6887 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.6954 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.5656 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.1685 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.0539 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.2454 -DE/DX = 0.0 ! ! A11 A(6,5,16) 111.4417 -DE/DX = 0.0 ! ! A12 A(7,5,16) 118.8746 -DE/DX = 0.0 ! ! A13 A(5,6,20) 134.7814 -DE/DX = 0.0 ! ! A14 A(5,7,8) 104.8314 -DE/DX = 0.0 ! ! A15 A(5,7,9) 116.9178 -DE/DX = 0.0 ! ! A16 A(5,7,19) 104.4928 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.8038 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.0092 -DE/DX = 0.0 ! ! A19 A(9,7,19) 110.3352 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.9462 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.329 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.4944 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.0705 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.8081 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9875 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.1606 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.5872 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.9727 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.946 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9306 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1181 -DE/DX = 0.0 ! ! A32 A(5,16,17) 112.2065 -DE/DX = 0.0 ! ! A33 A(16,17,18) 103.6649 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.8077 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.574 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -162.0696 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -63.8158 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 73.761 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -42.4797 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 55.7741 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -166.6492 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 77.8464 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 176.1001 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -46.3231 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 128.8363 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 10.763 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -108.8502 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -29.1814 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 93.9455 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -143.793 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 85.4428 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -151.4303 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -29.1688 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -162.0895 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -38.9626 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 83.2989 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 178.659 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) 53.2236 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -44.6064 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 13.0935 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 62.5252 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -53.0839 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -174.1992 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -177.4745 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 66.9163 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -54.199 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -56.6503 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -172.2595 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 66.6252 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 42.1318 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -69.5029 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 168.6064 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.3687 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.2585 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.7585 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.4023 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.5124 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.4705 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.2132 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.6767 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.6596 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) -52.8184 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:32:30 2017.