Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496695/Gau-24476.inp" -scrdir="/scratch/9496695/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24481. 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 3-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-ts006-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) 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; ---- M006 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.29715 -0.36963 1.50638 1 -0.69819 -1.27579 1.6419 1 -0.82969 0.44238 2.0704 1 -2.29448 -0.53669 1.92622 6 -1.42037 -0.0192 0.02163 6 -0.07331 0.22882 -0.655 1 -0.13131 0.21092 -1.75028 1 0.73891 -0.90115 -0.4658 6 0.88428 1.27028 -0.11374 1 0.63111 1.5325 0.9172 1 0.83105 2.19527 -0.70745 6 2.34799 0.76956 -0.15118 1 2.71681 0.6648 -1.17935 1 3.01121 1.43187 0.41491 6 -2.19742 -1.11053 -0.72711 1 -2.31904 -0.85263 -1.78808 1 -1.67289 -2.07178 -0.67703 1 -3.19247 -1.23402 -0.28681 8 -2.17391 1.22347 -0.00846 1 -2.41405 1.41856 -0.92965 8 2.43091 -0.48968 0.51078 8 1.76287 -1.43879 -0.31132 Add virtual bond connecting atoms O22 and H8 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5305 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5277 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5347 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4536 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.097 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5148 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1668 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1004 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5474 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.095 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.425 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0986 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9718 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4223 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4759 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9427 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7136 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7506 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.391 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4868 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.3184 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.5622 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.9247 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.2309 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0076 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.593 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.138 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.7147 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 113.6668 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.8176 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.7668 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.5207 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.2117 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.6268 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.7396 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.8069 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.3887 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.2522 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.7902 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 109.3491 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 105.0161 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.1164 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.0384 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.1262 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.6344 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3106 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.5138 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.6232 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.0883 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.4415 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.7088 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.6158 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.3081 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.0881 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -174.5873 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -56.5112 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.8381 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -55.5134 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.5627 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 164.4626 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -55.9291 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) 39.9582 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 179.5665 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) -79.7507 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) 59.8576 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 178.191 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -62.0412 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 58.1768 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -55.7357 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 64.0322 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -175.7498 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 63.0085 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -177.2237 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -57.0057 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -170.5452 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 68.2965 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -51.8141 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 17.9891 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -100.8757 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 139.1368 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 157.402 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 38.5372 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -81.4503 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 67.951 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -168.7946 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -53.2298 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -169.6335 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -46.3791 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 69.1856 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -53.8054 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 69.4491 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -174.9862 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 69.8232 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -52.8391 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -170.5965 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -52.4435 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= 132. 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 -1.297151 -0.369630 1.506375 2 1 0 -0.698185 -1.275791 1.641902 3 1 0 -0.829691 0.442379 2.070400 4 1 0 -2.294477 -0.536694 1.926224 5 6 0 -1.420372 -0.019201 0.021626 6 6 0 -0.073306 0.228816 -0.655004 7 1 0 -0.131313 0.210919 -1.750278 8 1 0 0.738909 -0.901149 -0.465796 9 6 0 0.884275 1.270280 -0.113743 10 1 0 0.631108 1.532495 0.917196 11 1 0 0.831049 2.195270 -0.707451 12 6 0 2.347994 0.769560 -0.151181 13 1 0 2.716814 0.664798 -1.179354 14 1 0 3.011213 1.431865 0.414913 15 6 0 -2.197422 -1.110530 -0.727110 16 1 0 -2.319041 -0.852630 -1.788077 17 1 0 -1.672894 -2.071778 -0.677031 18 1 0 -3.192468 -1.234020 -0.286814 19 8 0 -2.173914 1.223472 -0.008455 20 1 0 -2.414051 1.418557 -0.929648 21 8 0 2.430908 -0.489681 0.510777 22 8 0 1.762871 -1.438790 -0.311318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094649 0.000000 3 H 1.093619 1.775672 0.000000 4 H 1.094917 1.781924 1.767758 0.000000 5 C 1.530511 2.173906 2.181613 2.158553 0.000000 6 C 2.554896 2.816042 2.836469 3.490321 1.527720 7 H 3.507421 3.746803 3.890872 4.330689 2.203241 8 H 2.884010 2.578369 3.270759 3.880208 2.382836 9 C 3.173753 3.474039 2.897168 4.187014 2.644331 10 H 2.771894 3.190406 2.156888 3.722731 2.723670 11 H 4.001121 4.461646 3.680644 4.916176 3.241039 12 C 4.163211 4.083848 3.891035 5.251138 3.853906 13 H 4.939139 4.836072 4.815399 6.016746 4.361939 14 H 4.795693 4.753581 4.297937 5.857442 4.679659 15 C 2.519499 2.808423 3.479695 2.716411 1.534735 16 H 3.482953 3.817197 4.333942 3.727794 2.185689 17 H 2.793878 2.638390 3.818423 3.085415 2.182879 18 H 2.748622 3.153274 3.734901 2.488009 2.170540 19 O 2.366727 3.338828 2.595897 2.618340 1.453605 20 H 3.221690 4.100802 3.530355 3.463136 1.989841 21 O 3.860577 3.418865 3.732649 4.933048 3.910624 22 O 3.716295 3.146178 3.991586 4.720428 3.501303 6 7 8 9 10 6 C 0.000000 7 H 1.096955 0.000000 8 H 1.404391 1.908894 0.000000 9 C 1.514785 2.198161 2.204581 0.000000 10 H 2.160461 3.072990 2.801234 1.093474 0.000000 11 H 2.165075 2.439524 3.107201 1.100422 1.765991 12 C 2.531588 3.002691 2.340813 1.547448 2.161295 13 H 2.872245 2.940032 2.621729 2.204617 3.081978 14 H 3.479412 4.006773 3.373717 2.197601 2.434608 15 C 2.512154 2.657425 2.955362 3.942250 4.205937 16 H 2.738011 2.432842 3.331942 4.191822 4.659474 17 H 2.802124 2.956186 2.689198 4.245675 4.565169 18 H 3.464769 3.687851 3.949502 4.787620 4.870624 19 O 2.412451 2.869047 3.634242 3.060359 2.969928 20 H 2.640076 2.709745 3.941745 3.400977 3.563258 21 O 2.854185 3.488293 1.996462 2.424781 2.737454 22 O 2.504112 2.894837 1.166799 2.854825 3.408617 11 12 13 14 15 11 H 0.000000 12 C 2.154810 0.000000 13 H 2.474095 1.097334 0.000000 14 H 2.568191 1.094975 1.793530 0.000000 15 C 4.483340 4.952498 5.244619 5.907442 0.000000 16 H 4.514478 5.205011 5.294617 6.203522 1.098615 17 H 4.947560 4.951491 5.197183 5.950522 1.096191 18 H 5.303363 5.893170 6.270706 6.788595 1.095092 19 O 3.234624 4.546874 5.059876 5.206555 2.442250 20 H 3.344148 4.868704 5.191944 5.589411 2.546415 21 O 3.354488 1.425044 2.066666 2.009548 4.831072 22 O 3.772480 2.290158 2.467504 3.213476 3.995567 16 17 18 19 20 16 H 0.000000 17 H 1.771511 0.000000 18 H 1.778236 1.778542 0.000000 19 O 2.738305 3.399513 2.674734 0.000000 20 H 2.429860 3.577089 2.838192 0.971762 0.000000 21 O 5.289469 4.555778 5.728224 4.940534 5.402761 22 O 4.380229 3.512677 4.959629 4.762105 5.098376 21 22 21 O 0.000000 22 O 1.422294 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.297151 -0.369630 1.506375 2 1 0 -0.698185 -1.275791 1.641902 3 1 0 -0.829691 0.442379 2.070400 4 1 0 -2.294477 -0.536694 1.926224 5 6 0 -1.420372 -0.019201 0.021626 6 6 0 -0.073306 0.228816 -0.655004 7 1 0 -0.131313 0.210919 -1.750278 8 1 0 0.738909 -0.901149 -0.465796 9 6 0 0.884275 1.270280 -0.113743 10 1 0 0.631108 1.532495 0.917196 11 1 0 0.831049 2.195270 -0.707451 12 6 0 2.347994 0.769560 -0.151181 13 1 0 2.716814 0.664798 -1.179354 14 1 0 3.011213 1.431865 0.414913 15 6 0 -2.197422 -1.110530 -0.727110 16 1 0 -2.319041 -0.852630 -1.788077 17 1 0 -1.672894 -2.071778 -0.677031 18 1 0 -3.192468 -1.234020 -0.286814 19 8 0 -2.173914 1.223472 -0.008455 20 1 0 -2.414051 1.418557 -0.929648 21 8 0 2.430908 -0.489681 0.510777 22 8 0 1.762871 -1.438790 -0.311318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6387069 0.9833413 0.8828651 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.9204926748 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 501.9057016012 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.000830960 A.U. after 18 cycles NFock= 18 Conv=0.61D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.14018671D+03 **** Warning!!: The largest beta MO coefficient is 0.14891680D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-01 1.01D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.80D-03 1.69D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.12D-04 3.30D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.04D-06 3.43D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.58D-08 2.43D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.79D-10 2.28D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.12D-12 2.07D-07. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-13 2.19D-08. 17 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.64D-15 4.78D-09. 6 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.93D-15 2.85D-09. 4 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.07D-15 2.26D-09. 4 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-14 5.48D-09. 4 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-14 7.43D-09. 4 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.75D-14 6.50D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 5.60D-15 3.43D-09. 1 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 8.03D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 535 with 69 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.31815 -19.30638 -19.26393 -10.36411 -10.34872 Alpha occ. eigenvalues -- -10.31983 -10.30567 -10.28773 -10.27891 -1.22802 Alpha occ. eigenvalues -- -1.13171 -0.99108 -0.92243 -0.87038 -0.79902 Alpha occ. eigenvalues -- -0.77661 -0.71406 -0.67468 -0.62317 -0.60189 Alpha occ. eigenvalues -- -0.57584 -0.56176 -0.54162 -0.53993 -0.51169 Alpha occ. eigenvalues -- -0.49778 -0.48222 -0.47588 -0.46647 -0.46529 Alpha occ. eigenvalues -- -0.45198 -0.43754 -0.42070 -0.41327 -0.38062 Alpha occ. eigenvalues -- -0.35216 -0.30428 Alpha virt. eigenvalues -- 0.02423 0.03271 0.03772 0.04260 0.04978 Alpha virt. eigenvalues -- 0.05339 0.05559 0.06235 0.06605 0.07333 Alpha virt. eigenvalues -- 0.07520 0.08393 0.08805 0.09679 0.09793 Alpha virt. eigenvalues -- 0.10876 0.11329 0.11774 0.12101 0.12430 Alpha virt. eigenvalues -- 0.12586 0.12809 0.13397 0.13810 0.14193 Alpha virt. eigenvalues -- 0.14587 0.15039 0.15197 0.15714 0.15957 Alpha virt. eigenvalues -- 0.16883 0.17476 0.17801 0.18251 0.19442 Alpha virt. eigenvalues -- 0.19675 0.20316 0.20467 0.21322 0.21358 Alpha virt. eigenvalues -- 0.22048 0.22674 0.22956 0.23457 0.23867 Alpha virt. eigenvalues -- 0.24104 0.24338 0.25506 0.25694 0.26209 Alpha virt. eigenvalues -- 0.26509 0.26953 0.27548 0.27918 0.28640 Alpha virt. eigenvalues -- 0.29156 0.29395 0.29965 0.30559 0.30867 Alpha virt. eigenvalues -- 0.31446 0.31504 0.32075 0.32408 0.33236 Alpha virt. eigenvalues -- 0.33484 0.34095 0.34669 0.34972 0.35630 Alpha virt. eigenvalues -- 0.35995 0.36478 0.36901 0.37407 0.38036 Alpha virt. eigenvalues -- 0.38487 0.38742 0.38932 0.39407 0.39566 Alpha virt. eigenvalues -- 0.40148 0.40699 0.41405 0.41725 0.42007 Alpha virt. eigenvalues -- 0.42377 0.42846 0.43273 0.43550 0.43961 Alpha virt. eigenvalues -- 0.44681 0.45389 0.45692 0.46203 0.47050 Alpha virt. eigenvalues -- 0.47317 0.47885 0.48454 0.48907 0.49225 Alpha virt. eigenvalues -- 0.49578 0.49952 0.50226 0.50645 0.51094 Alpha virt. eigenvalues -- 0.51366 0.52268 0.53185 0.53510 0.53733 Alpha virt. eigenvalues -- 0.53943 0.54743 0.55195 0.55449 0.56164 Alpha virt. eigenvalues -- 0.56829 0.57330 0.57481 0.58102 0.58608 Alpha virt. eigenvalues -- 0.58876 0.59725 0.60267 0.61084 0.61326 Alpha virt. eigenvalues -- 0.61792 0.62770 0.62975 0.64087 0.64285 Alpha virt. eigenvalues -- 0.65383 0.65526 0.65920 0.66790 0.67467 Alpha virt. eigenvalues -- 0.68147 0.69272 0.69967 0.70704 0.71808 Alpha virt. eigenvalues -- 0.72050 0.73378 0.73726 0.74811 0.75346 Alpha virt. eigenvalues -- 0.75605 0.75813 0.76670 0.77792 0.78258 Alpha virt. eigenvalues -- 0.78353 0.79479 0.79854 0.80691 0.81582 Alpha virt. eigenvalues -- 0.82043 0.82226 0.83087 0.83341 0.83983 Alpha virt. eigenvalues -- 0.85431 0.85654 0.86100 0.86746 0.86904 Alpha virt. eigenvalues -- 0.87789 0.88361 0.89674 0.89850 0.90384 Alpha virt. eigenvalues -- 0.90875 0.91249 0.92018 0.92652 0.93590 Alpha virt. eigenvalues -- 0.94039 0.94897 0.95015 0.95669 0.96222 Alpha virt. eigenvalues -- 0.96723 0.97384 0.97871 0.98077 0.98760 Alpha virt. eigenvalues -- 0.99239 1.00442 1.00849 1.01018 1.01296 Alpha virt. eigenvalues -- 1.02399 1.03214 1.03766 1.04645 1.05350 Alpha virt. eigenvalues -- 1.05817 1.06022 1.06499 1.07085 1.08067 Alpha virt. eigenvalues -- 1.08270 1.08788 1.09623 1.09987 1.10381 Alpha virt. eigenvalues -- 1.11407 1.11862 1.12709 1.12821 1.13893 Alpha virt. eigenvalues -- 1.14496 1.15074 1.15351 1.16047 1.17097 Alpha virt. eigenvalues -- 1.17585 1.18494 1.19126 1.20296 1.20789 Alpha virt. eigenvalues -- 1.21424 1.22263 1.23210 1.23566 1.24996 Alpha virt. eigenvalues -- 1.25410 1.25852 1.26527 1.28034 1.28156 Alpha virt. eigenvalues -- 1.29007 1.29846 1.30676 1.30885 1.31521 Alpha virt. eigenvalues -- 1.32199 1.32521 1.33562 1.34369 1.35086 Alpha virt. eigenvalues -- 1.35850 1.36604 1.37418 1.38611 1.39092 Alpha virt. eigenvalues -- 1.40157 1.40850 1.41574 1.41954 1.42508 Alpha virt. eigenvalues -- 1.43953 1.44314 1.44824 1.45105 1.46316 Alpha virt. eigenvalues -- 1.47125 1.47677 1.48014 1.48739 1.49530 Alpha virt. eigenvalues -- 1.50305 1.50730 1.52195 1.52773 1.53206 Alpha virt. eigenvalues -- 1.53802 1.55159 1.55967 1.56110 1.56445 Alpha virt. eigenvalues -- 1.57443 1.57554 1.58800 1.58987 1.60140 Alpha virt. eigenvalues -- 1.60490 1.60855 1.61607 1.63159 1.63263 Alpha virt. eigenvalues -- 1.63451 1.64633 1.64988 1.65448 1.66172 Alpha virt. eigenvalues -- 1.66889 1.67237 1.67940 1.68376 1.69284 Alpha virt. eigenvalues -- 1.70111 1.71227 1.72318 1.72668 1.73052 Alpha virt. eigenvalues -- 1.74376 1.74745 1.75128 1.75818 1.76673 Alpha virt. eigenvalues -- 1.76997 1.78175 1.79329 1.80543 1.80968 Alpha virt. eigenvalues -- 1.82021 1.82263 1.82984 1.83338 1.84081 Alpha virt. eigenvalues -- 1.84725 1.85387 1.85780 1.86998 1.87576 Alpha virt. eigenvalues -- 1.88699 1.89098 1.90441 1.91492 1.92011 Alpha virt. eigenvalues -- 1.92829 1.93890 1.94711 1.95183 1.96310 Alpha virt. eigenvalues -- 1.98312 1.99274 1.99617 2.01936 2.02124 Alpha virt. eigenvalues -- 2.03644 2.04050 2.04621 2.05446 2.06248 Alpha virt. eigenvalues -- 2.06600 2.08183 2.08944 2.08979 2.11606 Alpha virt. eigenvalues -- 2.12732 2.12940 2.14501 2.15186 2.16509 Alpha virt. eigenvalues -- 2.17906 2.18736 2.19506 2.20981 2.21453 Alpha virt. eigenvalues -- 2.22252 2.24281 2.24567 2.25207 2.26393 Alpha virt. eigenvalues -- 2.27048 2.28432 2.29418 2.31030 2.31268 Alpha virt. eigenvalues -- 2.33037 2.33907 2.36116 2.38303 2.38806 Alpha virt. eigenvalues -- 2.39780 2.40902 2.42236 2.42479 2.43742 Alpha virt. eigenvalues -- 2.44894 2.45752 2.47733 2.48353 2.51409 Alpha virt. eigenvalues -- 2.51954 2.53192 2.55353 2.56576 2.58224 Alpha virt. eigenvalues -- 2.60212 2.60731 2.62549 2.64400 2.64921 Alpha virt. eigenvalues -- 2.67178 2.67843 2.70797 2.75526 2.76849 Alpha virt. eigenvalues -- 2.76983 2.77655 2.79747 2.82394 2.84546 Alpha virt. eigenvalues -- 2.85177 2.88053 2.90437 2.90611 2.91404 Alpha virt. eigenvalues -- 2.92726 2.95279 2.95975 2.97838 3.01149 Alpha virt. eigenvalues -- 3.02647 3.04565 3.06349 3.07780 3.09978 Alpha virt. eigenvalues -- 3.10400 3.13497 3.16508 3.17789 3.18908 Alpha virt. eigenvalues -- 3.21205 3.23392 3.24689 3.27640 3.28407 Alpha virt. eigenvalues -- 3.29390 3.30890 3.33029 3.34557 3.37381 Alpha virt. eigenvalues -- 3.37491 3.38704 3.40215 3.42427 3.43749 Alpha virt. eigenvalues -- 3.44195 3.45989 3.47390 3.48470 3.49708 Alpha virt. eigenvalues -- 3.50093 3.51071 3.51853 3.52436 3.53765 Alpha virt. eigenvalues -- 3.54705 3.55213 3.56002 3.56888 3.58601 Alpha virt. eigenvalues -- 3.60766 3.61496 3.62963 3.63628 3.65527 Alpha virt. eigenvalues -- 3.65779 3.66309 3.67879 3.68317 3.68801 Alpha virt. eigenvalues -- 3.70311 3.71514 3.71767 3.73213 3.75008 Alpha virt. eigenvalues -- 3.77186 3.77459 3.78754 3.78959 3.80304 Alpha virt. eigenvalues -- 3.81019 3.81980 3.82835 3.84485 3.85533 Alpha virt. eigenvalues -- 3.86363 3.87342 3.88094 3.89159 3.90332 Alpha virt. eigenvalues -- 3.91452 3.92940 3.94853 3.95085 3.95433 Alpha virt. eigenvalues -- 3.98199 3.99584 3.99669 4.01475 4.02844 Alpha virt. eigenvalues -- 4.03966 4.04216 4.05096 4.07249 4.07788 Alpha virt. eigenvalues -- 4.08291 4.09304 4.10002 4.11132 4.13484 Alpha virt. eigenvalues -- 4.14572 4.16408 4.16793 4.17327 4.19555 Alpha virt. eigenvalues -- 4.21117 4.22541 4.22801 4.23907 4.25263 Alpha virt. eigenvalues -- 4.26416 4.28168 4.29011 4.29866 4.30881 Alpha virt. eigenvalues -- 4.33041 4.33467 4.37017 4.38014 4.39197 Alpha virt. eigenvalues -- 4.41748 4.42231 4.42516 4.44891 4.45763 Alpha virt. eigenvalues -- 4.46755 4.48320 4.50475 4.50952 4.52146 Alpha virt. eigenvalues -- 4.55222 4.55776 4.57114 4.57769 4.59754 Alpha virt. eigenvalues -- 4.60758 4.61930 4.63210 4.64855 4.66090 Alpha virt. eigenvalues -- 4.66643 4.67382 4.68422 4.70725 4.71501 Alpha virt. eigenvalues -- 4.73615 4.74727 4.76368 4.76502 4.78661 Alpha virt. eigenvalues -- 4.79753 4.81113 4.82560 4.83975 4.86087 Alpha virt. eigenvalues -- 4.87725 4.89133 4.90105 4.92428 4.94405 Alpha virt. eigenvalues -- 4.95891 4.97462 4.98587 4.99599 5.01154 Alpha virt. eigenvalues -- 5.01267 5.01760 5.03708 5.04525 5.07769 Alpha virt. eigenvalues -- 5.08081 5.08439 5.11169 5.12546 5.13100 Alpha virt. eigenvalues -- 5.15073 5.16697 5.17353 5.18407 5.19208 Alpha virt. eigenvalues -- 5.19999 5.24109 5.24488 5.26090 5.28060 Alpha virt. eigenvalues -- 5.28294 5.29815 5.31957 5.32529 5.34694 Alpha virt. eigenvalues -- 5.35569 5.37015 5.37930 5.39933 5.41456 Alpha virt. eigenvalues -- 5.43687 5.47297 5.47666 5.49651 5.50759 Alpha virt. eigenvalues -- 5.53740 5.55295 5.57455 5.58933 5.60408 Alpha virt. eigenvalues -- 5.62421 5.65528 5.69556 5.73635 5.74852 Alpha virt. eigenvalues -- 5.77491 5.81568 5.82332 5.83220 5.84825 Alpha virt. eigenvalues -- 5.86478 5.89082 5.95700 5.96358 5.97795 Alpha virt. eigenvalues -- 6.00452 6.02606 6.04467 6.06528 6.11866 Alpha virt. eigenvalues -- 6.13358 6.20224 6.27496 6.30895 6.38172 Alpha virt. eigenvalues -- 6.44763 6.45472 6.49503 6.52001 6.56471 Alpha virt. eigenvalues -- 6.57036 6.60951 6.63914 6.64585 6.66588 Alpha virt. eigenvalues -- 6.67479 6.69412 6.71325 6.72478 6.74382 Alpha virt. eigenvalues -- 6.77765 6.80025 6.89794 6.94156 6.97133 Alpha virt. eigenvalues -- 6.98470 7.00432 7.01803 7.02943 7.09077 Alpha virt. eigenvalues -- 7.12438 7.13643 7.21980 7.22620 7.31499 Alpha virt. eigenvalues -- 7.34894 7.38024 7.46491 7.49988 7.56924 Alpha virt. eigenvalues -- 7.65385 7.78650 7.90706 7.94816 8.00215 Alpha virt. eigenvalues -- 8.28413 8.38731 14.17051 14.52911 16.29086 Alpha virt. eigenvalues -- 17.07325 17.43216 17.80179 18.06968 18.38534 Alpha virt. eigenvalues -- 19.26467 Beta occ. eigenvalues -- -19.31656 -19.29693 -19.26245 -10.36437 -10.34822 Beta occ. eigenvalues -- -10.31197 -10.30585 -10.28771 -10.27884 -1.21667 Beta occ. eigenvalues -- -1.12790 -0.97402 -0.91203 -0.86731 -0.79860 Beta occ. eigenvalues -- -0.76462 -0.70815 -0.66704 -0.60874 -0.59811 Beta occ. eigenvalues -- -0.57063 -0.55833 -0.53677 -0.53432 -0.50561 Beta occ. eigenvalues -- -0.48798 -0.47062 -0.46590 -0.46245 -0.45719 Beta occ. eigenvalues -- -0.44927 -0.43361 -0.41179 -0.39888 -0.37297 Beta occ. eigenvalues -- -0.33621 Beta virt. eigenvalues -- -0.04604 0.02518 0.03407 0.03799 0.04369 Beta virt. eigenvalues -- 0.05009 0.05409 0.05701 0.06326 0.06686 Beta virt. eigenvalues -- 0.07379 0.07574 0.08573 0.08906 0.09841 Beta virt. eigenvalues -- 0.09960 0.10976 0.11439 0.11954 0.12165 Beta virt. eigenvalues -- 0.12555 0.12668 0.12863 0.13632 0.13873 Beta virt. eigenvalues -- 0.14264 0.14766 0.15223 0.15305 0.15842 Beta virt. eigenvalues -- 0.16105 0.16927 0.17568 0.17906 0.18345 Beta virt. eigenvalues -- 0.19614 0.19732 0.20432 0.20626 0.21412 Beta virt. eigenvalues -- 0.21479 0.22209 0.22836 0.23206 0.23667 Beta virt. eigenvalues -- 0.24053 0.24351 0.24590 0.25636 0.25801 Beta virt. eigenvalues -- 0.26411 0.26623 0.27128 0.27793 0.28020 Beta virt. eigenvalues -- 0.28853 0.29253 0.29495 0.30160 0.30658 Beta virt. eigenvalues -- 0.31044 0.31539 0.31713 0.32217 0.32592 Beta virt. eigenvalues -- 0.33490 0.33769 0.34175 0.34744 0.35054 Beta virt. eigenvalues -- 0.35780 0.36147 0.36580 0.37029 0.37451 Beta virt. eigenvalues -- 0.38283 0.38589 0.38802 0.39102 0.39473 Beta virt. eigenvalues -- 0.39800 0.40313 0.40858 0.41613 0.42024 Beta virt. eigenvalues -- 0.42130 0.42549 0.43208 0.43343 0.43704 Beta virt. eigenvalues -- 0.44097 0.44798 0.45473 0.45939 0.46379 Beta virt. eigenvalues -- 0.47155 0.47417 0.48072 0.48548 0.48992 Beta virt. eigenvalues -- 0.49279 0.49728 0.50041 0.50329 0.50723 Beta virt. eigenvalues -- 0.51186 0.51513 0.52376 0.53249 0.53600 Beta virt. eigenvalues -- 0.53845 0.54057 0.54810 0.55300 0.55751 Beta virt. eigenvalues -- 0.56480 0.56912 0.57444 0.57640 0.58229 Beta virt. eigenvalues -- 0.58909 0.58966 0.59851 0.60427 0.61215 Beta virt. eigenvalues -- 0.61419 0.61890 0.62852 0.63163 0.64192 Beta virt. eigenvalues -- 0.64377 0.65528 0.65604 0.66008 0.66900 Beta virt. eigenvalues -- 0.67549 0.68291 0.69425 0.70043 0.70785 Beta virt. eigenvalues -- 0.71907 0.72120 0.73436 0.73835 0.74891 Beta virt. eigenvalues -- 0.75386 0.75682 0.76069 0.76749 0.77932 Beta virt. eigenvalues -- 0.78339 0.78435 0.79518 0.79899 0.80778 Beta virt. eigenvalues -- 0.81674 0.82115 0.82356 0.83164 0.83444 Beta virt. eigenvalues -- 0.84096 0.85524 0.85769 0.86174 0.86819 Beta virt. eigenvalues -- 0.87006 0.87850 0.88403 0.89738 0.89920 Beta virt. eigenvalues -- 0.90480 0.90939 0.91325 0.92147 0.92743 Beta virt. eigenvalues -- 0.93694 0.94130 0.94989 0.95172 0.95837 Beta virt. eigenvalues -- 0.96338 0.96819 0.97482 0.97954 0.98153 Beta virt. eigenvalues -- 0.98837 0.99363 1.00504 1.01021 1.01116 Beta virt. eigenvalues -- 1.01355 1.02595 1.03392 1.03945 1.04727 Beta virt. eigenvalues -- 1.05439 1.05908 1.06077 1.06578 1.07245 Beta virt. eigenvalues -- 1.08105 1.08397 1.08864 1.09764 1.10088 Beta virt. eigenvalues -- 1.10492 1.11460 1.12086 1.12828 1.12860 Beta virt. eigenvalues -- 1.13952 1.14593 1.15228 1.15462 1.16212 Beta virt. eigenvalues -- 1.17125 1.17627 1.18548 1.19251 1.20420 Beta virt. eigenvalues -- 1.20825 1.21474 1.22300 1.23329 1.23679 Beta virt. eigenvalues -- 1.25014 1.25557 1.25966 1.26589 1.28136 Beta virt. eigenvalues -- 1.28199 1.29047 1.29903 1.30824 1.30946 Beta virt. eigenvalues -- 1.31585 1.32349 1.32608 1.33663 1.34451 Beta virt. eigenvalues -- 1.35238 1.35924 1.36731 1.37494 1.38676 Beta virt. eigenvalues -- 1.39175 1.40273 1.40944 1.41608 1.41999 Beta virt. eigenvalues -- 1.42567 1.44045 1.44383 1.44882 1.45161 Beta virt. eigenvalues -- 1.46383 1.47173 1.47747 1.48204 1.48813 Beta virt. eigenvalues -- 1.49637 1.50421 1.50800 1.52332 1.52855 Beta virt. eigenvalues -- 1.53338 1.53884 1.55310 1.56144 1.56287 Beta virt. eigenvalues -- 1.56623 1.57529 1.57674 1.58888 1.59120 Beta virt. eigenvalues -- 1.60226 1.60600 1.60956 1.61682 1.63231 Beta virt. eigenvalues -- 1.63391 1.63658 1.64733 1.65089 1.65563 Beta virt. eigenvalues -- 1.66371 1.67040 1.67332 1.68076 1.68501 Beta virt. eigenvalues -- 1.69412 1.70353 1.71351 1.72426 1.72811 Beta virt. eigenvalues -- 1.73355 1.74574 1.74962 1.75374 1.76060 Beta virt. eigenvalues -- 1.76765 1.77118 1.78296 1.79475 1.80620 Beta virt. eigenvalues -- 1.81151 1.82117 1.82467 1.83215 1.83661 Beta virt. eigenvalues -- 1.84208 1.84837 1.85530 1.85949 1.87155 Beta virt. eigenvalues -- 1.87728 1.88816 1.89340 1.90531 1.91698 Beta virt. eigenvalues -- 1.92197 1.92974 1.94082 1.94962 1.95357 Beta virt. eigenvalues -- 1.96496 1.98460 1.99570 1.99868 2.02057 Beta virt. eigenvalues -- 2.02288 2.03909 2.04209 2.04809 2.05512 Beta virt. eigenvalues -- 2.06419 2.06731 2.08388 2.09050 2.09195 Beta virt. eigenvalues -- 2.12025 2.12850 2.13326 2.14580 2.15311 Beta virt. eigenvalues -- 2.16664 2.18240 2.18835 2.19653 2.21272 Beta virt. eigenvalues -- 2.21577 2.22417 2.24445 2.24774 2.25419 Beta virt. eigenvalues -- 2.26525 2.27160 2.28548 2.29943 2.31222 Beta virt. eigenvalues -- 2.31508 2.33220 2.34141 2.36223 2.38585 Beta virt. eigenvalues -- 2.39017 2.40037 2.41175 2.42526 2.42817 Beta virt. eigenvalues -- 2.43914 2.45104 2.45988 2.48110 2.48544 Beta virt. eigenvalues -- 2.51647 2.52325 2.53549 2.55622 2.56879 Beta virt. eigenvalues -- 2.58672 2.60549 2.61036 2.62824 2.64672 Beta virt. eigenvalues -- 2.65080 2.67520 2.68020 2.71085 2.75740 Beta virt. eigenvalues -- 2.77026 2.77249 2.77834 2.79991 2.82646 Beta virt. eigenvalues -- 2.84699 2.85376 2.88351 2.90739 2.90824 Beta virt. eigenvalues -- 2.91807 2.93061 2.95625 2.96238 2.98131 Beta virt. eigenvalues -- 3.01438 3.02845 3.04893 3.06589 3.07996 Beta virt. eigenvalues -- 3.10370 3.10608 3.13783 3.17060 3.18139 Beta virt. eigenvalues -- 3.19238 3.21482 3.23688 3.25197 3.27873 Beta virt. eigenvalues -- 3.28588 3.29591 3.31230 3.33253 3.34702 Beta virt. eigenvalues -- 3.37571 3.37753 3.38966 3.40470 3.42685 Beta virt. eigenvalues -- 3.43952 3.44488 3.46236 3.48113 3.48769 Beta virt. eigenvalues -- 3.49865 3.50498 3.51169 3.52056 3.52792 Beta virt. eigenvalues -- 3.53870 3.54982 3.55410 3.56481 3.57003 Beta virt. eigenvalues -- 3.58695 3.61087 3.61803 3.63141 3.63764 Beta virt. eigenvalues -- 3.65936 3.66041 3.66525 3.68030 3.68503 Beta virt. eigenvalues -- 3.69062 3.70686 3.71737 3.71995 3.73478 Beta virt. eigenvalues -- 3.75354 3.77403 3.77740 3.78993 3.79199 Beta virt. eigenvalues -- 3.80448 3.81389 3.82085 3.83063 3.84675 Beta virt. eigenvalues -- 3.85719 3.87008 3.87762 3.88476 3.89435 Beta virt. eigenvalues -- 3.90627 3.91788 3.93004 3.95281 3.95517 Beta virt. eigenvalues -- 3.95640 3.98480 3.99837 3.99888 4.01773 Beta virt. eigenvalues -- 4.03075 4.04276 4.04413 4.05784 4.07404 Beta virt. eigenvalues -- 4.08344 4.08441 4.09417 4.10149 4.11407 Beta virt. eigenvalues -- 4.13618 4.15110 4.16708 4.17228 4.17572 Beta virt. eigenvalues -- 4.19879 4.21333 4.22864 4.23177 4.24593 Beta virt. eigenvalues -- 4.25559 4.26651 4.28366 4.29261 4.30007 Beta virt. eigenvalues -- 4.31050 4.33303 4.33728 4.37323 4.38170 Beta virt. eigenvalues -- 4.39341 4.41974 4.42368 4.42696 4.45042 Beta virt. eigenvalues -- 4.46046 4.46965 4.48568 4.50769 4.51154 Beta virt. eigenvalues -- 4.52235 4.55282 4.55837 4.57246 4.57981 Beta virt. eigenvalues -- 4.59856 4.61245 4.61963 4.63458 4.64990 Beta virt. eigenvalues -- 4.66367 4.66850 4.67491 4.68614 4.70799 Beta virt. eigenvalues -- 4.71645 4.74296 4.74949 4.76484 4.76696 Beta virt. eigenvalues -- 4.78851 4.80029 4.81366 4.82705 4.84339 Beta virt. eigenvalues -- 4.86485 4.87837 4.89330 4.90386 4.92480 Beta virt. eigenvalues -- 4.94646 4.96243 4.97689 4.98748 4.99754 Beta virt. eigenvalues -- 5.01257 5.01645 5.02226 5.03949 5.04769 Beta virt. eigenvalues -- 5.07801 5.08266 5.08685 5.11309 5.12666 Beta virt. eigenvalues -- 5.13279 5.15222 5.16865 5.17473 5.18752 Beta virt. eigenvalues -- 5.19320 5.20241 5.24318 5.24739 5.26200 Beta virt. eigenvalues -- 5.28291 5.28467 5.30001 5.32156 5.32589 Beta virt. eigenvalues -- 5.34857 5.35756 5.37093 5.38105 5.40129 Beta virt. eigenvalues -- 5.41772 5.43810 5.47478 5.47775 5.49963 Beta virt. eigenvalues -- 5.51046 5.53974 5.55467 5.57783 5.59026 Beta virt. eigenvalues -- 5.60604 5.62771 5.65937 5.70013 5.74130 Beta virt. eigenvalues -- 5.75230 5.77922 5.81873 5.82738 5.83668 Beta virt. eigenvalues -- 5.85370 5.86524 5.89315 5.95823 5.96505 Beta virt. eigenvalues -- 5.97924 6.00749 6.02811 6.04584 6.06614 Beta virt. eigenvalues -- 6.12013 6.13550 6.20613 6.27785 6.31605 Beta virt. eigenvalues -- 6.39310 6.45503 6.45920 6.50070 6.52160 Beta virt. eigenvalues -- 6.56821 6.57133 6.61211 6.64009 6.65329 Beta virt. eigenvalues -- 6.67091 6.67844 6.69622 6.71671 6.73730 Beta virt. eigenvalues -- 6.74752 6.78208 6.80327 6.91564 6.94499 Beta virt. eigenvalues -- 6.97884 6.99119 7.01188 7.02078 7.03691 Beta virt. eigenvalues -- 7.10623 7.13313 7.13908 7.22374 7.24867 Beta virt. eigenvalues -- 7.32913 7.35266 7.39105 7.47860 7.50724 Beta virt. eigenvalues -- 7.58443 7.65701 7.80012 7.91184 7.96219 Beta virt. eigenvalues -- 8.02077 8.28655 8.39236 14.18028 14.53378 Beta virt. eigenvalues -- 16.29307 17.07444 17.43471 17.80393 18.07170 Beta virt. eigenvalues -- 18.38642 19.26910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.659375 0.432184 0.376260 0.467804 -0.504350 -0.111000 2 H 0.432184 0.390781 0.003480 0.006096 -0.056198 -0.010774 3 H 0.376260 0.003480 0.420948 -0.025864 -0.045334 -0.071566 4 H 0.467804 0.006096 -0.025864 0.414309 -0.055469 0.002689 5 C -0.504350 -0.056198 -0.045334 -0.055469 6.083775 -0.445135 6 C -0.111000 -0.010774 -0.071566 0.002689 -0.445135 7.300500 7 H 0.050635 0.014709 0.009401 0.000866 -0.057707 0.073829 8 H -0.019420 -0.031799 0.003012 0.000326 0.060425 0.007930 9 C -0.007693 0.002394 -0.020589 0.006721 0.179881 -0.329012 10 H -0.001858 -0.001141 -0.005722 0.001985 0.010931 -0.044118 11 H -0.002575 -0.000032 -0.002208 -0.000640 -0.010289 -0.003668 12 C 0.003052 0.003153 0.002046 0.000507 -0.024260 0.066376 13 H -0.000468 -0.000107 -0.001567 0.000290 0.013132 -0.044758 14 H 0.001720 -0.000234 0.002498 -0.000258 -0.014954 0.024411 15 C -0.100100 -0.046444 0.026958 -0.034270 -0.404572 0.093307 16 H 0.002148 -0.002991 0.000803 0.000465 -0.039400 -0.018744 17 H -0.007935 -0.002787 0.001686 -0.003484 -0.031789 -0.025141 18 H -0.031878 -0.003666 0.000241 -0.009176 -0.018070 0.005026 19 O 0.045246 0.005828 0.021547 0.011075 -0.642565 0.209158 20 H -0.032367 -0.000418 -0.007271 -0.000327 0.007909 -0.009330 21 O 0.010125 0.006474 0.005623 -0.000906 -0.019162 0.066278 22 O -0.007269 0.012014 0.001862 0.001379 0.008392 -0.145730 7 8 9 10 11 12 1 C 0.050635 -0.019420 -0.007693 -0.001858 -0.002575 0.003052 2 H 0.014709 -0.031799 0.002394 -0.001141 -0.000032 0.003153 3 H 0.009401 0.003012 -0.020589 -0.005722 -0.002208 0.002046 4 H 0.000866 0.000326 0.006721 0.001985 -0.000640 0.000507 5 C -0.057707 0.060425 0.179881 0.010931 -0.010289 -0.024260 6 C 0.073829 0.007930 -0.329012 -0.044118 -0.003668 0.066376 7 H 0.791724 -0.100547 -0.186111 -0.009129 -0.019756 -0.017611 8 H -0.100547 0.652564 0.017273 -0.044493 0.007445 -0.041803 9 C -0.186111 0.017273 6.127715 0.432022 0.445376 -0.009238 10 H -0.009129 -0.044493 0.432022 0.465522 -0.038917 -0.021021 11 H -0.019756 0.007445 0.445376 -0.038917 0.428576 -0.062021 12 C -0.017611 -0.041803 -0.009238 -0.021021 -0.062021 5.664607 13 H -0.014748 -0.005847 0.047643 0.018534 -0.013161 0.391078 14 H -0.000922 0.022401 -0.059588 -0.037132 0.009956 0.366303 15 C -0.096481 -0.021906 -0.056401 -0.004760 0.003824 -0.008943 16 H -0.021584 0.000584 0.006974 0.000568 0.000433 -0.000812 17 H -0.005686 -0.004153 0.002022 0.000741 0.000581 -0.000800 18 H -0.000297 0.001157 -0.007315 -0.001625 0.000139 0.000854 19 O 0.010050 -0.011488 -0.004253 0.019197 -0.002376 -0.012636 20 H -0.016383 0.002779 0.020957 -0.000484 0.001809 0.003527 21 O 0.026627 -0.088876 0.016527 0.006320 -0.001930 -0.053520 22 O -0.038662 -0.028165 0.002768 0.000708 0.002541 0.007001 13 14 15 16 17 18 1 C -0.000468 0.001720 -0.100100 0.002148 -0.007935 -0.031878 2 H -0.000107 -0.000234 -0.046444 -0.002991 -0.002787 -0.003666 3 H -0.001567 0.002498 0.026958 0.000803 0.001686 0.000241 4 H 0.000290 -0.000258 -0.034270 0.000465 -0.003484 -0.009176 5 C 0.013132 -0.014954 -0.404572 -0.039400 -0.031789 -0.018070 6 C -0.044758 0.024411 0.093307 -0.018744 -0.025141 0.005026 7 H -0.014748 -0.000922 -0.096481 -0.021584 -0.005686 -0.000297 8 H -0.005847 0.022401 -0.021906 0.000584 -0.004153 0.001157 9 C 0.047643 -0.059588 -0.056401 0.006974 0.002022 -0.007315 10 H 0.018534 -0.037132 -0.004760 0.000568 0.000741 -0.001625 11 H -0.013161 0.009956 0.003824 0.000433 0.000581 0.000139 12 C 0.391078 0.366303 -0.008943 -0.000812 -0.000800 0.000854 13 H 0.453228 -0.064884 -0.003439 0.000062 -0.000226 -0.000160 14 H -0.064884 0.449471 0.000997 -0.000003 -0.000147 0.000087 15 C -0.003439 0.000997 6.820739 0.437852 0.439168 0.435251 16 H 0.000062 -0.000003 0.437852 0.368186 0.010075 -0.010525 17 H -0.000226 -0.000147 0.439168 0.010075 0.353299 -0.008043 18 H -0.000160 0.000087 0.435251 -0.010525 -0.008043 0.406633 19 O -0.000614 -0.000506 -0.000144 0.003045 -0.000799 -0.013389 20 H 0.000687 0.000079 0.011083 0.006071 -0.001823 0.009505 21 O -0.023647 0.018383 0.006369 0.000022 0.000483 0.000384 22 O -0.000368 0.000041 0.002482 -0.000041 0.003792 0.001066 19 20 21 22 1 C 0.045246 -0.032367 0.010125 -0.007269 2 H 0.005828 -0.000418 0.006474 0.012014 3 H 0.021547 -0.007271 0.005623 0.001862 4 H 0.011075 -0.000327 -0.000906 0.001379 5 C -0.642565 0.007909 -0.019162 0.008392 6 C 0.209158 -0.009330 0.066278 -0.145730 7 H 0.010050 -0.016383 0.026627 -0.038662 8 H -0.011488 0.002779 -0.088876 -0.028165 9 C -0.004253 0.020957 0.016527 0.002768 10 H 0.019197 -0.000484 0.006320 0.000708 11 H -0.002376 0.001809 -0.001930 0.002541 12 C -0.012636 0.003527 -0.053520 0.007001 13 H -0.000614 0.000687 -0.023647 -0.000368 14 H -0.000506 0.000079 0.018383 0.000041 15 C -0.000144 0.011083 0.006369 0.002482 16 H 0.003045 0.006071 0.000022 -0.000041 17 H -0.000799 -0.001823 0.000483 0.003792 18 H -0.013389 0.009505 0.000384 0.001066 19 O 9.108567 0.140432 0.002270 -0.002026 20 H 0.140432 0.693315 -0.000444 -0.000640 21 O 0.002270 -0.000444 8.652862 -0.207177 22 O -0.002026 -0.000640 -0.207177 8.910288 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017594 0.007219 -0.006506 0.000567 -0.015185 0.020042 2 H 0.007219 0.004896 -0.004032 0.000034 -0.009292 0.015101 3 H -0.006506 -0.004032 0.006414 -0.000298 0.008008 -0.010073 4 H 0.000567 0.000034 -0.000298 0.000562 -0.003145 0.002064 5 C -0.015185 -0.009292 0.008008 -0.003145 0.050678 -0.037534 6 C 0.020042 0.015101 -0.010073 0.002064 -0.037534 0.907692 7 H 0.002075 0.001592 -0.001940 -0.000031 0.005129 0.047580 8 H -0.005539 -0.002561 0.003606 0.000216 0.006057 -0.088778 9 C 0.001474 -0.000570 0.001629 -0.000831 0.006914 -0.091868 10 H -0.001885 -0.001174 0.000840 0.000003 0.004931 -0.011792 11 H 0.002473 0.000795 -0.000336 -0.000122 -0.007202 -0.006503 12 C -0.000880 0.000324 -0.000749 0.000180 -0.003045 0.028308 13 H -0.000186 -0.000107 0.000028 0.000012 0.000279 -0.007736 14 H -0.000668 -0.000357 0.000101 0.000029 0.001406 -0.003676 15 C -0.006471 -0.002700 0.000967 0.000236 -0.003264 0.006627 16 H -0.000328 -0.000378 0.000355 0.000043 -0.002011 0.000131 17 H 0.001228 0.000748 -0.000464 0.000240 -0.003435 0.002322 18 H -0.001506 0.000047 -0.000035 -0.000521 0.004186 -0.001672 19 O -0.003083 -0.001467 0.000367 0.001260 -0.015055 -0.008004 20 H 0.002586 0.000928 -0.000871 0.000006 -0.011818 -0.008838 21 O 0.002941 0.001905 -0.000851 0.000003 -0.007728 0.034612 22 O -0.007087 -0.005690 0.001628 -0.000031 0.019785 -0.136894 7 8 9 10 11 12 1 C 0.002075 -0.005539 0.001474 -0.001885 0.002473 -0.000880 2 H 0.001592 -0.002561 -0.000570 -0.001174 0.000795 0.000324 3 H -0.001940 0.003606 0.001629 0.000840 -0.000336 -0.000749 4 H -0.000031 0.000216 -0.000831 0.000003 -0.000122 0.000180 5 C 0.005129 0.006057 0.006914 0.004931 -0.007202 -0.003045 6 C 0.047580 -0.088778 -0.091868 -0.011792 -0.006503 0.028308 7 H -0.044430 0.000054 0.015700 -0.002570 0.009531 -0.004778 8 H 0.000054 -0.065683 0.008037 0.004911 -0.007782 -0.004776 9 C 0.015700 0.008037 0.001866 -0.001458 0.020191 -0.005775 10 H -0.002570 0.004911 -0.001458 0.000407 -0.003555 0.002005 11 H 0.009531 -0.007782 0.020191 -0.003555 0.035493 -0.006935 12 C -0.004778 -0.004776 -0.005775 0.002005 -0.006935 0.051880 13 H -0.001205 0.002467 0.001917 0.001231 -0.002589 -0.002025 14 H -0.001278 0.001969 -0.000521 0.001705 -0.002640 0.000268 15 C -0.006814 0.005142 -0.002495 0.000155 -0.000537 0.000725 16 H -0.000931 0.001551 -0.000594 0.000010 -0.000256 0.000054 17 H 0.000317 -0.001053 0.000380 0.000002 0.000138 0.000119 18 H -0.000023 -0.000243 0.000250 0.000061 0.000008 -0.000079 19 O -0.000097 0.000238 0.001552 -0.000885 0.001101 0.000274 20 H 0.003546 -0.002424 0.002707 0.000137 0.000735 -0.000297 21 O 0.003096 -0.005572 -0.008646 -0.005011 0.002463 -0.011183 22 O -0.011744 -0.000218 0.025176 0.005851 -0.002790 -0.008889 13 14 15 16 17 18 1 C -0.000186 -0.000668 -0.006471 -0.000328 0.001228 -0.001506 2 H -0.000107 -0.000357 -0.002700 -0.000378 0.000748 0.000047 3 H 0.000028 0.000101 0.000967 0.000355 -0.000464 -0.000035 4 H 0.000012 0.000029 0.000236 0.000043 0.000240 -0.000521 5 C 0.000279 0.001406 -0.003264 -0.002011 -0.003435 0.004186 6 C -0.007736 -0.003676 0.006627 0.000131 0.002322 -0.001672 7 H -0.001205 -0.001278 -0.006814 -0.000931 0.000317 -0.000023 8 H 0.002467 0.001969 0.005142 0.001551 -0.001053 -0.000243 9 C 0.001917 -0.000521 -0.002495 -0.000594 0.000380 0.000250 10 H 0.001231 0.001705 0.000155 0.000010 0.000002 0.000061 11 H -0.002589 -0.002640 -0.000537 -0.000256 0.000138 0.000008 12 C -0.002025 0.000268 0.000725 0.000054 0.000119 -0.000079 13 H 0.001166 0.000818 0.000138 0.000031 -0.000005 0.000009 14 H 0.000818 -0.001453 0.000116 0.000045 -0.000053 0.000000 15 C 0.000138 0.000116 0.013444 0.001614 -0.000293 -0.001232 16 H 0.000031 0.000045 0.001614 0.001125 -0.000714 -0.000911 17 H -0.000005 -0.000053 -0.000293 -0.000714 0.002625 -0.000507 18 H 0.000009 0.000000 -0.001232 -0.000911 -0.000507 0.003736 19 O 0.000024 -0.000064 0.003623 0.001411 0.000100 -0.001491 20 H 0.000019 -0.000069 -0.001966 -0.001054 0.000720 0.000347 21 O -0.002253 0.000530 -0.000233 -0.000175 0.000248 -0.000014 22 O 0.005398 0.001025 0.001305 0.000824 -0.000782 0.000148 19 20 21 22 1 C -0.003083 0.002586 0.002941 -0.007087 2 H -0.001467 0.000928 0.001905 -0.005690 3 H 0.000367 -0.000871 -0.000851 0.001628 4 H 0.001260 0.000006 0.000003 -0.000031 5 C -0.015055 -0.011818 -0.007728 0.019785 6 C -0.008004 -0.008838 0.034612 -0.136894 7 H -0.000097 0.003546 0.003096 -0.011744 8 H 0.000238 -0.002424 -0.005572 -0.000218 9 C 0.001552 0.002707 -0.008646 0.025176 10 H -0.000885 0.000137 -0.005011 0.005851 11 H 0.001101 0.000735 0.002463 -0.002790 12 C 0.000274 -0.000297 -0.011183 -0.008889 13 H 0.000024 0.000019 -0.002253 0.005398 14 H -0.000064 -0.000069 0.000530 0.001025 15 C 0.003623 -0.001966 -0.000233 0.001305 16 H 0.001411 -0.001054 -0.000175 0.000824 17 H 0.000100 0.000720 0.000248 -0.000782 18 H -0.001491 0.000347 -0.000014 0.000148 19 O 0.072971 0.003021 0.000269 -0.000809 20 H 0.003021 0.001564 0.000218 -0.000534 21 O 0.000269 0.000218 0.077724 -0.031105 22 O -0.000809 -0.000534 -0.031105 0.495304 Mulliken charges and spin densities: 1 2 1 C -1.221634 0.008879 2 H 0.279476 0.005262 3 H 0.303757 -0.002209 4 H 0.215881 0.000476 5 C 2.004809 -0.011341 6 C -0.590529 0.651110 7 H 0.607782 0.012780 8 H 0.622602 -0.150383 9 C -0.628074 -0.024968 10 H 0.253871 -0.006082 11 H 0.256893 0.031679 12 C -0.255838 0.034727 13 H 0.249340 -0.002568 14 H 0.282281 -0.002765 15 C -1.500570 0.008088 16 H 0.256811 -0.000156 17 H 0.280966 0.001882 18 H 0.243802 0.000557 19 O -0.885620 0.055258 20 H 0.171333 -0.011337 21 O -0.423084 0.051240 22 O -0.524256 0.349872 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.422520 0.012407 5 C 2.004809 -0.011341 6 C 0.017253 0.663891 9 C -0.117310 0.000629 12 C 0.275784 0.029394 15 C -0.718991 0.010372 19 O -0.714287 0.043920 21 O -0.423084 0.051240 22 O 0.098346 0.199489 APT charges: 1 1 C -2.063875 2 H 0.369064 3 H 0.468287 4 H 0.846181 5 C 1.705479 6 C -1.135942 7 H 0.779744 8 H 0.571063 9 C -0.979516 10 H 0.467446 11 H 0.699951 12 C -1.399429 13 H 0.730225 14 H 0.839273 15 C -2.544963 16 H 0.657681 17 H 0.407094 18 H 0.899101 19 O -1.193323 20 H 0.711332 21 O -0.354557 22 O -0.480317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.380343 5 C 1.705479 6 C -0.356198 9 C 0.187881 12 C 0.170069 15 C -0.581088 19 O -0.481991 21 O -0.354557 22 O 0.090746 Electronic spatial extent (au): = 1431.0221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2972 Y= 1.9030 Z= -1.8191 Tot= 2.9349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4210 YY= -58.3169 ZZ= -53.9405 XY= 8.9772 XZ= 2.0217 YZ= -2.1836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1949 YY= -1.0908 ZZ= 3.2856 XY= 8.9772 XZ= 2.0217 YZ= -2.1836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5778 YYY= 2.8618 ZZZ= -2.4189 XYY= 1.4932 XXY= 10.8594 XXZ= -10.0290 XZZ= -3.1877 YZZ= 4.1469 YYZ= -2.5293 XYZ= 6.3290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.5303 YYYY= -391.0107 ZZZZ= -261.3136 XXXY= 24.1165 XXXZ= 14.4789 YYYX= -8.3841 YYYZ= -7.9703 ZZZX= 6.7150 ZZZY= -2.2029 XXYY= -266.1760 XXZZ= -230.2936 YYZZ= -105.2101 XXYZ= -14.2970 YYXZ= 13.1735 ZZXY= -9.1404 N-N= 5.019057016012D+02 E-N=-2.083866303933D+03 KE= 4.589460691699D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.663 -5.283 103.964 5.773 0.684 94.466 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00268 3.01052 1.07423 1.00420 2 H(1) 0.00011 0.50268 0.17937 0.16768 3 H(1) -0.00009 -0.39391 -0.14056 -0.13139 4 H(1) 0.00011 0.50867 0.18151 0.16967 5 C(13) 0.00071 0.79889 0.28506 0.26648 6 C(13) 0.06513 73.21582 26.12522 24.42217 7 H(1) -0.00535 -23.92031 -8.53536 -7.97896 8 H(1) -0.02483 -111.00351 -39.60881 -37.02679 9 C(13) -0.00514 -5.78194 -2.06314 -1.92865 10 H(1) 0.00013 0.60097 0.21444 0.20046 11 H(1) 0.01705 76.21448 27.19522 25.42242 12 C(13) 0.00538 6.04347 2.15646 2.01588 13 H(1) -0.00002 -0.07514 -0.02681 -0.02506 14 H(1) -0.00041 -1.83737 -0.65562 -0.61288 15 C(13) -0.00046 -0.52145 -0.18607 -0.17394 16 H(1) -0.00003 -0.14266 -0.05091 -0.04759 17 H(1) 0.00037 1.64661 0.58755 0.54925 18 H(1) -0.00020 -0.91151 -0.32525 -0.30405 19 O(17) 0.01441 -8.73713 -3.11762 -2.91439 20 H(1) -0.00088 -3.93382 -1.40369 -1.31218 21 O(17) 0.01616 -9.79595 -3.49544 -3.26758 22 O(17) 0.02783 -16.86912 -6.01932 -5.62693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000904 -0.006692 0.007596 2 Atom -0.001573 -0.002502 0.004075 3 Atom -0.002090 -0.003471 0.005561 4 Atom 0.001243 -0.002006 0.000763 5 Atom 0.011046 -0.008727 -0.002320 6 Atom -0.063768 0.401547 -0.337779 7 Atom -0.032978 -0.016272 0.049250 8 Atom 0.080573 0.024074 -0.104647 9 Atom -0.006805 0.026743 -0.019938 10 Atom -0.005190 0.003119 0.002072 11 Atom -0.004837 0.008146 -0.003308 12 Atom 0.035517 -0.003690 -0.031828 13 Atom 0.003098 -0.000981 -0.002117 14 Atom 0.001889 0.002379 -0.004268 15 Atom 0.008254 -0.001516 -0.006738 16 Atom 0.004490 -0.002276 -0.002214 17 Atom 0.003011 0.002347 -0.005357 18 Atom 0.003428 -0.000942 -0.002486 19 Atom 0.175677 -0.095741 -0.079936 20 Atom 0.004523 -0.008406 0.003883 21 Atom 0.325394 -0.128601 -0.196793 22 Atom 0.949567 -0.152709 -0.796858 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000311 -0.009646 -0.000954 2 Atom 0.001066 -0.004743 -0.004919 3 Atom -0.001166 -0.003319 0.001506 4 Atom 0.000619 -0.003226 -0.001076 5 Atom 0.010163 -0.011730 -0.004450 6 Atom -0.491814 0.104205 -0.162931 7 Atom -0.020053 0.004597 0.000787 8 Atom -0.150688 0.036580 -0.026971 9 Atom -0.013894 0.003675 0.001336 10 Atom 0.000880 0.002675 0.008015 11 Atom 0.005143 -0.000447 -0.002444 12 Atom -0.027021 0.010971 -0.003686 13 Atom 0.003914 -0.004534 -0.003469 14 Atom 0.004898 0.003279 0.002816 15 Atom 0.003751 0.001454 -0.000822 16 Atom 0.003051 0.004270 0.001815 17 Atom 0.006008 0.000484 0.000349 18 Atom 0.002185 -0.000660 -0.000309 19 Atom -0.110473 -0.119361 0.038849 20 Atom -0.008079 0.006483 -0.003841 21 Atom -0.159441 -0.060558 -0.020756 22 Atom -1.079221 0.050895 -0.017362 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -1.043 -0.372 -0.348 0.6647 0.5932 0.4541 1 C(13) Bbb -0.0061 -0.823 -0.294 -0.275 -0.5109 0.8044 -0.3030 Bcc 0.0139 1.866 0.666 0.622 -0.5451 -0.0306 0.8378 Baa -0.0058 -3.099 -1.106 -1.034 0.4562 0.6897 0.5623 2 H(1) Bbb -0.0030 -1.617 -0.577 -0.539 0.7876 -0.6071 0.1055 Bcc 0.0088 4.715 1.683 1.573 -0.4141 -0.3947 0.8202 Baa -0.0042 -2.219 -0.792 -0.740 0.5704 0.8185 0.0680 3 H(1) Bbb -0.0030 -1.577 -0.563 -0.526 0.7415 -0.5488 0.3860 Bcc 0.0071 3.795 1.354 1.266 -0.3533 0.1698 0.9200 Baa -0.0026 -1.381 -0.493 -0.461 0.3959 0.6923 0.6032 4 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 -0.5775 0.6985 -0.4226 Bcc 0.0045 2.377 0.848 0.793 0.7139 0.1811 -0.6764 Baa -0.0131 -1.753 -0.625 -0.585 -0.4233 0.9016 -0.0888 5 C(13) Bbb -0.0088 -1.179 -0.421 -0.393 0.3851 0.2678 0.8832 Bcc 0.0218 2.931 1.046 0.978 0.8200 0.3397 -0.4606 Baa -0.3754 -50.377 -17.976 -16.804 0.8397 0.4772 -0.2591 6 C(13) Bbb -0.3720 -49.920 -17.813 -16.652 0.1318 0.2838 0.9498 Bcc 0.7474 100.297 35.789 33.456 -0.5268 0.8317 -0.1755 Baa -0.0465 -24.830 -8.860 -8.283 0.8323 0.5526 -0.0445 7 H(1) Bbb -0.0030 -1.585 -0.565 -0.529 -0.5514 0.8334 0.0360 Bcc 0.0495 26.415 9.426 8.811 0.0570 -0.0054 0.9984 Baa -0.1118 -59.632 -21.278 -19.891 -0.2547 -0.0914 0.9627 8 H(1) Bbb -0.1004 -53.554 -19.109 -17.864 0.5948 0.7701 0.2304 Bcc 0.2121 113.186 40.388 37.755 0.7625 -0.6313 0.1418 Baa -0.0215 -2.887 -1.030 -0.963 -0.3516 -0.1269 0.9275 9 C(13) Bbb -0.0102 -1.374 -0.490 -0.458 0.8726 0.3144 0.3738 Bcc 0.0318 4.261 1.520 1.421 -0.3390 0.9408 0.0002 Baa -0.0068 -3.649 -1.302 -1.217 0.7167 0.3977 -0.5728 10 H(1) Bbb -0.0042 -2.223 -0.793 -0.742 0.6806 -0.5778 0.4505 Bcc 0.0110 5.873 2.095 1.959 0.1518 0.7128 0.6848 Baa -0.0067 -3.562 -1.271 -1.188 0.9306 -0.3437 -0.1259 11 H(1) Bbb -0.0037 -1.974 -0.705 -0.659 0.1779 0.1241 0.9762 Bcc 0.0104 5.537 1.976 1.847 0.3199 0.9308 -0.1767 Baa -0.0336 -4.507 -1.608 -1.503 -0.1684 -0.0307 0.9852 12 C(13) Bbb -0.0173 -2.321 -0.828 -0.774 0.4361 0.8940 0.1025 Bcc 0.0509 6.828 2.436 2.278 0.8840 -0.4470 0.1372 Baa -0.0053 -2.829 -1.009 -0.944 0.2443 0.4629 0.8521 13 H(1) Bbb -0.0032 -1.713 -0.611 -0.571 -0.6257 0.7465 -0.2261 Bcc 0.0085 4.541 1.620 1.515 0.7408 0.4779 -0.4720 Baa -0.0058 -3.081 -1.099 -1.028 -0.3159 -0.1346 0.9392 14 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 -0.6798 0.7227 -0.1251 Bcc 0.0085 4.530 1.616 1.511 0.6619 0.6779 0.3198 Baa -0.0072 -0.962 -0.343 -0.321 -0.1484 0.2382 0.9598 15 C(13) Bbb -0.0024 -0.327 -0.117 -0.109 -0.2854 0.9189 -0.2722 Bcc 0.0096 1.289 0.460 0.430 0.9468 0.3143 0.0684 Baa -0.0044 -2.338 -0.834 -0.780 -0.3304 -0.2943 0.8968 16 H(1) Bbb -0.0034 -1.828 -0.652 -0.610 -0.4206 0.8965 0.1393 Bcc 0.0078 4.166 1.486 1.390 0.8449 0.3312 0.4200 Baa -0.0054 -2.873 -1.025 -0.958 -0.0571 -0.0007 0.9984 17 H(1) Bbb -0.0033 -1.779 -0.635 -0.594 -0.6854 0.7271 -0.0387 Bcc 0.0087 4.653 1.660 1.552 0.7259 0.6865 0.0420 Baa -0.0026 -1.368 -0.488 -0.456 0.0792 0.0828 0.9934 18 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 -0.3873 0.9208 -0.0458 Bcc 0.0044 2.353 0.840 0.785 0.9185 0.3811 -0.1050 Baa -0.1360 9.844 3.512 3.284 0.4157 0.8632 0.2866 19 O(17) Bbb -0.1251 9.051 3.230 3.019 0.2087 -0.3972 0.8937 Bcc 0.2611 -18.895 -6.742 -6.303 0.8852 -0.3116 -0.3453 Baa -0.0123 -6.574 -2.346 -2.193 0.4168 0.9077 0.0484 20 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.5592 0.2140 0.8009 Bcc 0.0140 7.464 2.663 2.490 0.7166 -0.3609 0.5968 Baa -0.2297 16.622 5.931 5.544 0.2452 0.5504 0.7981 21 O(17) Bbb -0.1507 10.904 3.891 3.637 0.1858 0.7812 -0.5959 Bcc 0.3804 -27.526 -9.822 -9.182 0.9515 -0.2944 -0.0892 Baa -0.8197 59.316 21.165 19.786 0.4680 0.7448 -0.4758 22 O(17) Bbb -0.7916 57.282 20.440 19.107 0.2321 0.4159 0.8793 Bcc 1.6114 -116.598 -41.605 -38.893 0.8527 -0.5219 0.0218 --------------------------------------------------------------------------------- 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 0.000668811 -0.000106013 -0.001284487 2 1 -0.001540125 0.002914976 -0.001085051 3 1 -0.001340550 -0.002445125 -0.002360211 4 1 0.003308800 0.000603680 -0.002006885 5 6 -0.003983127 0.004664567 0.000311773 6 6 -0.000380989 0.004148958 -0.000005575 7 1 0.000154997 -0.000438022 0.003955736 8 1 0.010449127 -0.005462503 0.001554135 9 6 0.000568080 -0.000899610 -0.000271642 10 1 0.000692744 -0.001294062 -0.003201469 11 1 -0.000352857 -0.004145358 0.001920567 12 6 -0.001900445 -0.006521717 0.003431744 13 1 -0.001702790 0.000535737 0.002840583 14 1 -0.002730162 -0.001778143 -0.002092847 15 6 0.000833055 0.000288760 0.000140055 16 1 0.000784288 -0.000272910 0.003871602 17 1 -0.001137136 0.003651937 0.000239051 18 1 0.003692666 0.000873111 -0.001081107 19 8 0.002222263 -0.005309314 -0.011199676 20 1 0.003612432 -0.003282022 0.011570078 21 8 -0.008027710 -0.001882017 -0.012544263 22 8 -0.003891371 0.016155090 0.007297888 ------------------------------------------------------------------- Cartesian Forces: Max 0.016155090 RMS 0.004423960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015331649 RMS 0.003461614 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 --- -0.21636 0.00112 0.00193 0.00310 0.00339 Eigenvalues --- 0.00447 0.01055 0.02308 0.03025 0.03803 Eigenvalues --- 0.04002 0.04276 0.04377 0.04443 0.04478 Eigenvalues --- 0.04573 0.04756 0.06494 0.06963 0.07417 Eigenvalues --- 0.07856 0.09167 0.09842 0.10349 0.11474 Eigenvalues --- 0.11983 0.12318 0.12777 0.12926 0.14142 Eigenvalues --- 0.14856 0.15680 0.17557 0.18462 0.18965 Eigenvalues --- 0.20805 0.22694 0.23192 0.25079 0.26654 Eigenvalues --- 0.27292 0.27591 0.29010 0.30884 0.31951 Eigenvalues --- 0.32413 0.32623 0.32976 0.33055 0.33234 Eigenvalues --- 0.33346 0.33462 0.33611 0.33883 0.34054 Eigenvalues --- 0.34550 0.47368 0.49476 0.67877 1.39685 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93665 -0.15824 -0.14464 -0.11821 -0.07333 D43 D28 A23 A17 D33 1 -0.06661 0.05836 0.05787 0.05736 -0.05522 RFO step: Lambda0=2.809479319D-04 Lambda=-3.64545584D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05659058 RMS(Int)= 0.00099668 Iteration 2 RMS(Cart)= 0.00120516 RMS(Int)= 0.00004192 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00004192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06859 -0.00339 0.00000 -0.01026 -0.01026 2.05833 R2 2.06664 -0.00361 0.00000 -0.01048 -0.01048 2.05616 R3 2.06909 -0.00388 0.00000 -0.01093 -0.01093 2.05816 R4 2.89225 -0.00667 0.00000 -0.01706 -0.01706 2.87519 R5 2.88697 -0.00781 0.00000 -0.01418 -0.01418 2.87279 R6 2.90023 -0.00689 0.00000 -0.01860 -0.01860 2.88163 R7 2.74691 -0.01038 0.00000 -0.03865 -0.03865 2.70827 R8 2.07294 -0.00395 0.00000 -0.01108 -0.01108 2.06187 R9 2.86253 -0.00838 0.00000 -0.02122 -0.02122 2.84131 R10 2.20493 -0.01189 0.00000 0.02032 0.02032 2.22525 R11 2.06637 -0.00349 0.00000 -0.01016 -0.01016 2.05621 R12 2.07950 -0.00450 0.00000 -0.01459 -0.01459 2.06490 R13 2.92425 -0.00773 0.00000 -0.01786 -0.01786 2.90639 R14 2.07366 -0.00328 0.00000 -0.00870 -0.00870 2.06496 R15 2.06920 -0.00381 0.00000 -0.01119 -0.01119 2.05801 R16 2.69294 -0.00959 0.00000 -0.02818 -0.02818 2.66476 R17 2.07608 -0.00389 0.00000 -0.01129 -0.01129 2.06479 R18 2.07150 -0.00374 0.00000 -0.01123 -0.01123 2.06027 R19 2.06942 -0.00389 0.00000 -0.01107 -0.01107 2.05835 R20 1.83636 -0.01252 0.00000 -0.02545 -0.02545 1.81092 R21 2.68775 -0.01533 0.00000 -0.06629 -0.06629 2.62145 A1 1.89326 0.00054 0.00000 -0.00006 -0.00007 1.89320 A2 1.90141 0.00069 0.00000 0.00396 0.00396 1.90537 A3 1.93232 -0.00079 0.00000 -0.00477 -0.00477 1.92755 A4 1.88060 0.00064 0.00000 0.00247 0.00247 1.88307 A5 1.94414 -0.00055 0.00000 -0.00150 -0.00150 1.94264 A6 1.91090 -0.00046 0.00000 0.00022 0.00022 1.91112 A7 1.97778 -0.00131 0.00000 -0.01792 -0.01804 1.95974 A8 1.92967 0.00043 0.00000 -0.00358 -0.00381 1.92587 A9 1.83128 0.00070 0.00000 0.01239 0.01246 1.84374 A10 1.92389 0.00005 0.00000 -0.00780 -0.00800 1.91589 A11 1.88509 0.00021 0.00000 0.01220 0.01230 1.89739 A12 1.91276 -0.00003 0.00000 0.00694 0.00696 1.91972 A13 1.97463 0.00092 0.00000 0.00434 0.00434 1.97897 A14 2.10687 -0.00167 0.00000 -0.01355 -0.01356 2.09331 A15 1.98386 0.00090 0.00000 0.00507 0.00507 1.98893 A16 1.93413 0.00134 0.00000 -0.00124 -0.00128 1.93285 A17 1.93324 0.00029 0.00000 0.00308 0.00311 1.93635 A18 1.94640 -0.00394 0.00000 -0.01086 -0.01088 1.93552 A19 1.87120 -0.00027 0.00000 0.00381 0.00380 1.87500 A20 1.89589 0.00055 0.00000 -0.00136 -0.00140 1.89449 A21 1.88041 0.00219 0.00000 0.00729 0.00730 1.88771 A22 1.95140 -0.00038 0.00000 -0.00672 -0.00673 1.94467 A23 1.94410 0.00027 0.00000 -0.00137 -0.00136 1.94274 A24 1.90681 -0.00226 0.00000 -0.00739 -0.00739 1.89942 A25 1.91620 0.00015 0.00000 0.00039 0.00035 1.91655 A26 1.90850 0.00136 0.00000 0.00393 0.00388 1.91238 A27 1.83288 0.00095 0.00000 0.01239 0.01238 1.84526 A28 1.93935 -0.00072 0.00000 -0.00422 -0.00423 1.93512 A29 1.93799 -0.00093 0.00000 -0.00556 -0.00557 1.93242 A30 1.92207 -0.00058 0.00000 -0.00114 -0.00114 1.92092 A31 1.87857 0.00082 0.00000 0.00414 0.00413 1.88270 A32 1.89038 0.00073 0.00000 0.00343 0.00342 1.89380 A33 1.89392 0.00078 0.00000 0.00385 0.00384 1.89776 A34 1.89583 -0.00178 0.00000 -0.00082 -0.00082 1.89502 A35 1.86904 -0.00128 0.00000 0.00628 0.00628 1.87532 A36 1.75304 -0.00001 0.00000 0.00747 0.00747 1.76051 D1 -1.04212 0.00033 0.00000 0.02108 0.02103 -1.02109 D2 1.12776 -0.00025 0.00000 -0.00542 -0.00539 1.12237 D3 -3.09461 0.00033 0.00000 0.00800 0.00802 -3.08658 D4 1.06619 0.00011 0.00000 0.01676 0.01671 1.08290 D5 -3.04712 -0.00047 0.00000 -0.00974 -0.00971 -3.05683 D6 -0.98631 0.00011 0.00000 0.00368 0.00371 -0.98260 D7 -3.13877 0.00027 0.00000 0.01904 0.01898 -3.11979 D8 -0.96889 -0.00031 0.00000 -0.00747 -0.00744 -0.97633 D9 1.09192 0.00027 0.00000 0.00596 0.00598 1.09790 D10 2.87041 -0.00055 0.00000 -0.02453 -0.02445 2.84597 D11 -0.97615 0.00009 0.00000 -0.02770 -0.02761 -1.00376 D12 0.69740 -0.00018 0.00000 -0.00043 -0.00050 0.69690 D13 3.13403 0.00046 0.00000 -0.00360 -0.00367 3.13036 D14 -1.39191 -0.00030 0.00000 -0.01175 -0.01177 -1.40368 D15 1.04471 0.00033 0.00000 -0.01492 -0.01493 1.02978 D16 3.11002 0.00082 0.00000 0.01031 0.01031 3.12033 D17 -1.08282 0.00076 0.00000 0.00903 0.00904 -1.07378 D18 1.01538 0.00075 0.00000 0.00950 0.00950 1.02488 D19 -0.97277 -0.00053 0.00000 -0.02119 -0.02120 -0.99397 D20 1.11757 -0.00059 0.00000 -0.02247 -0.02247 1.09511 D21 -3.06741 -0.00059 0.00000 -0.02200 -0.02201 -3.08942 D22 1.09971 -0.00026 0.00000 -0.00669 -0.00670 1.09301 D23 -3.09314 -0.00032 0.00000 -0.00797 -0.00796 -3.10110 D24 -0.99494 -0.00032 0.00000 -0.00750 -0.00750 -1.00244 D25 -2.97658 -0.00069 0.00000 -0.01410 -0.01406 -2.99063 D26 1.19200 0.00036 0.00000 -0.00607 -0.00611 1.18589 D27 -0.90433 0.00019 0.00000 -0.00799 -0.00799 -0.91232 D28 0.31397 -0.00031 0.00000 -0.04932 -0.04933 0.26464 D29 -1.76061 -0.00102 0.00000 -0.05526 -0.05526 -1.81587 D30 2.42840 -0.00136 0.00000 -0.05932 -0.05931 2.36909 D31 2.74718 0.00033 0.00000 -0.05283 -0.05284 2.69435 D32 0.67260 -0.00038 0.00000 -0.05876 -0.05876 0.61384 D33 -1.42158 -0.00072 0.00000 -0.06282 -0.06281 -1.48439 D34 1.18597 -0.00032 0.00000 0.00960 0.00959 1.19556 D35 -2.94602 -0.00020 0.00000 0.00419 0.00417 -2.94185 D36 -0.92904 -0.00024 0.00000 0.01404 0.01401 -0.91502 D37 -2.96066 -0.00081 0.00000 0.00006 0.00008 -2.96058 D38 -0.80947 -0.00069 0.00000 -0.00535 -0.00534 -0.81481 D39 1.20752 -0.00073 0.00000 0.00450 0.00450 1.21202 D40 -0.93908 0.00032 0.00000 0.00769 0.00771 -0.93137 D41 1.21211 0.00044 0.00000 0.00228 0.00229 1.21440 D42 -3.05409 0.00039 0.00000 0.01213 0.01213 -3.04196 D43 1.21864 -0.00079 0.00000 0.01036 0.01036 1.22901 D44 -0.92222 0.00026 0.00000 0.02090 0.02094 -0.90128 D45 -2.97747 -0.00109 0.00000 0.01187 0.01183 -2.96565 D46 -0.91531 0.00006 0.00000 0.01189 0.01189 -0.90342 Item Value Threshold Converged? Maximum Force 0.015332 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.194643 0.001800 NO RMS Displacement 0.056560 0.001200 NO Predicted change in Energy=-1.749465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237590 -0.382511 1.477545 2 1 0 -0.625780 -1.278659 1.572442 3 1 0 -0.762438 0.420220 2.037688 4 1 0 -2.214577 -0.567783 1.921822 5 6 0 -1.408495 -0.008484 0.012687 6 6 0 -0.076961 0.235006 -0.679256 7 1 0 -0.144460 0.213988 -1.768057 8 1 0 0.687311 -0.862453 -0.472688 9 6 0 0.866191 1.277516 -0.146039 10 1 0 0.584424 1.572294 0.862759 11 1 0 0.846587 2.176295 -0.767171 12 6 0 2.309593 0.747326 -0.115611 13 1 0 2.705154 0.608603 -1.124743 14 1 0 2.963112 1.410760 0.449014 15 6 0 -2.182124 -1.095760 -0.725301 16 1 0 -2.328564 -0.825847 -1.773902 17 1 0 -1.641020 -2.041793 -0.695759 18 1 0 -3.159138 -1.237046 -0.264964 19 8 0 -2.157826 1.213167 0.010771 20 1 0 -2.407132 1.416969 -0.891804 21 8 0 2.327907 -0.483513 0.572264 22 8 0 1.696682 -1.419777 -0.233544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089219 0.000000 3 H 1.088075 1.766726 0.000000 4 H 1.089133 1.775299 1.760194 0.000000 5 C 1.521484 2.158430 2.168364 2.146481 0.000000 6 C 2.525902 2.768128 2.808196 3.461139 1.520216 7 H 3.476302 3.690338 3.861103 4.302529 2.195069 8 H 2.781906 2.465765 3.170017 3.773787 2.314575 9 C 3.133307 3.422453 2.855880 4.143949 2.617859 10 H 2.742073 3.177449 2.126445 3.679124 2.682016 11 H 3.991244 4.424744 3.679672 4.912369 3.235249 12 C 4.049344 3.945954 3.765776 5.133104 3.796299 13 H 4.826950 4.683128 4.696876 5.905015 4.312384 14 H 4.681837 4.623334 4.169505 5.735177 4.616880 15 C 2.500680 2.781238 3.456561 2.699459 1.524892 16 H 3.458133 3.781869 4.305073 3.706477 2.169450 17 H 2.763915 2.599581 3.782214 3.058334 2.165712 18 H 2.731101 3.129807 3.713880 2.474296 2.156665 19 O 2.354665 3.315898 2.585394 2.612876 1.433155 20 H 3.196838 4.063513 3.504347 3.448596 1.961453 21 O 3.680015 3.218211 3.537575 4.739470 3.807818 22 O 3.551578 2.945392 3.819864 4.546367 3.419723 6 7 8 9 10 6 C 0.000000 7 H 1.091093 0.000000 8 H 1.353218 1.878443 0.000000 9 C 1.503557 2.187110 2.172134 0.000000 10 H 2.145596 3.049173 2.778848 1.088099 0.000000 11 H 2.151574 2.415490 3.057135 1.092699 1.757901 12 C 2.505156 3.006227 2.313156 1.537998 2.148020 13 H 2.842217 2.947859 2.580866 2.187942 3.062084 14 H 3.449266 4.000583 3.346087 2.183785 2.419800 15 C 2.490937 2.637205 2.889966 3.906432 4.158634 16 H 2.719076 2.419009 3.284814 4.156987 4.603104 17 H 2.762312 2.911712 2.619491 4.195964 4.521417 18 H 3.440695 3.667842 3.870224 4.747677 4.814396 19 O 2.400611 2.866396 3.554819 3.028764 2.893924 20 H 2.621433 2.708259 3.866136 3.360098 3.471603 21 O 2.804633 3.475084 1.981685 2.398708 2.711174 22 O 2.466329 2.900642 1.177553 2.823608 3.375128 11 12 13 14 15 11 H 0.000000 12 C 2.146361 0.000000 13 H 2.457598 1.092730 0.000000 14 H 2.558285 1.089052 1.785136 0.000000 15 C 4.458832 4.893282 5.191328 5.842526 0.000000 16 H 4.484189 5.170813 5.274218 6.160000 1.092639 17 H 4.897505 4.870637 5.108606 5.867594 1.090250 18 H 5.286675 5.819540 6.207701 6.708396 1.089233 19 O 3.249509 4.493419 5.030255 5.143453 2.423537 20 H 3.343471 4.826841 5.181041 5.535102 2.528272 21 O 3.326105 1.410132 2.053014 2.001736 4.732748 22 O 3.733517 2.255195 2.434250 3.175165 3.923258 16 17 18 19 20 16 H 0.000000 17 H 1.764549 0.000000 18 H 1.770827 1.771407 0.000000 19 O 2.715104 3.370613 2.661239 0.000000 20 H 2.411327 3.548013 2.828822 0.958296 0.000000 21 O 5.225363 4.448427 5.601466 4.828644 5.308101 22 O 4.350640 3.426486 4.859359 4.674326 5.032070 21 22 21 O 0.000000 22 O 1.387214 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.201156 -0.448132 1.467603 2 1 0 -0.589919 -1.348597 1.511758 3 1 0 -0.714947 0.327745 2.055415 4 1 0 -2.171073 -0.651768 1.919272 5 6 0 -1.395441 -0.008063 0.024168 6 6 0 -0.074995 0.264369 -0.678156 7 1 0 -0.160567 0.292652 -1.765521 8 1 0 0.690070 -0.842481 -0.534084 9 6 0 0.879253 1.280272 -0.114209 10 1 0 0.614913 1.529623 0.911416 11 1 0 0.851429 2.206215 -0.693731 12 6 0 2.321739 0.747015 -0.131780 13 1 0 2.700211 0.653398 -1.152590 14 1 0 2.986043 1.383259 0.451253 15 6 0 -2.183684 -1.059699 -0.749157 16 1 0 -2.346853 -0.742476 -1.781923 17 1 0 -1.644341 -2.006938 -0.771355 18 1 0 -3.153261 -1.220120 -0.279461 19 8 0 -2.141892 1.213586 0.089867 20 1 0 -2.405645 1.458331 -0.798314 21 8 0 2.348616 -0.513663 0.499444 22 8 0 1.701981 -1.411599 -0.337178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6808914 1.0238583 0.9169410 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.5100745178 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.4950000382 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.019521 -0.004821 0.001951 Ang= -2.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -462.002472944 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000031740 -0.000142255 0.000130115 2 1 -0.000032937 0.000043093 0.000050922 3 1 -0.000022470 0.000032318 0.000028619 4 1 -0.000031960 -0.000027871 0.000002120 5 6 0.000182873 -0.000242911 0.000101099 6 6 -0.000230608 0.000061833 -0.000272589 7 1 -0.000272571 0.000180510 -0.000007940 8 1 0.000119465 -0.000213189 -0.000043747 9 6 -0.000000313 0.000135126 0.000138606 10 1 -0.000042007 0.000235655 -0.000100614 11 1 0.000133895 -0.000049023 -0.000151070 12 6 0.000140359 0.000331573 0.000119881 13 1 -0.000022161 0.000015919 -0.000002473 14 1 0.000024330 0.000028616 -0.000001919 15 6 -0.000039240 -0.000117317 -0.000054609 16 1 -0.000027533 0.000030680 -0.000017428 17 1 0.000020115 -0.000011971 -0.000038624 18 1 -0.000011258 -0.000027738 0.000033941 19 8 -0.000235925 0.000369228 0.000484993 20 1 -0.000090721 0.000161423 -0.000480586 21 8 0.000509937 0.000564734 0.000838119 22 8 -0.000039531 -0.001358434 -0.000756817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358434 RMS 0.000279680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116864 RMS 0.000459264 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 --- -0.21375 -0.00095 0.00124 0.00308 0.00334 Eigenvalues --- 0.00446 0.01027 0.02301 0.03025 0.03803 Eigenvalues --- 0.04019 0.04279 0.04378 0.04443 0.04477 Eigenvalues --- 0.04573 0.04754 0.06494 0.06963 0.07417 Eigenvalues --- 0.07857 0.09166 0.09842 0.10355 0.11473 Eigenvalues --- 0.11983 0.12316 0.12780 0.12924 0.14144 Eigenvalues --- 0.14856 0.15680 0.17557 0.18478 0.18991 Eigenvalues --- 0.20823 0.22759 0.23335 0.25082 0.26670 Eigenvalues --- 0.27291 0.27594 0.29115 0.30914 0.31953 Eigenvalues --- 0.32415 0.32623 0.32983 0.33055 0.33234 Eigenvalues --- 0.33357 0.33466 0.33618 0.33894 0.34133 Eigenvalues --- 0.34670 0.47520 0.49557 0.67912 1.40387 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93852 0.15114 0.14305 0.11615 0.07346 D43 D28 A23 A17 A27 1 0.06674 -0.06490 -0.05799 -0.05716 -0.05284 RFO step: Lambda0=8.901471788D-06 Lambda=-1.10781437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12145635 RMS(Int)= 0.01600052 Iteration 2 RMS(Cart)= 0.03579577 RMS(Int)= 0.00044226 Iteration 3 RMS(Cart)= 0.00067425 RMS(Int)= 0.00003878 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 -0.00005 0.00000 -0.00144 -0.00144 2.05689 R2 2.05616 0.00003 0.00000 0.00044 0.00044 2.05660 R3 2.05816 0.00003 0.00000 0.00004 0.00004 2.05820 R4 2.87519 0.00022 0.00000 0.00189 0.00189 2.87708 R5 2.87279 0.00038 0.00000 0.00695 0.00695 2.87974 R6 2.88163 0.00016 0.00000 0.00107 0.00107 2.88270 R7 2.70827 0.00062 0.00000 0.00316 0.00316 2.71143 R8 2.06187 0.00002 0.00000 -0.00192 -0.00192 2.05995 R9 2.84131 0.00032 0.00000 0.00954 0.00954 2.85085 R10 2.22525 -0.00019 0.00000 0.01043 0.01043 2.23568 R11 2.05621 -0.00002 0.00000 -0.00103 -0.00103 2.05517 R12 2.06490 0.00004 0.00000 -0.00198 -0.00198 2.06293 R13 2.90639 0.00091 0.00000 0.01292 0.01292 2.91932 R14 2.06496 -0.00001 0.00000 -0.00172 -0.00172 2.06324 R15 2.05801 0.00003 0.00000 -0.00002 -0.00002 2.05799 R16 2.66476 0.00090 0.00000 -0.00251 -0.00251 2.66225 R17 2.06479 0.00003 0.00000 -0.00008 -0.00008 2.06471 R18 2.06027 0.00002 0.00000 0.00000 0.00000 2.06028 R19 2.05835 0.00003 0.00000 -0.00036 -0.00036 2.05799 R20 1.81092 0.00051 0.00000 0.00297 0.00297 1.81388 R21 2.62145 0.00149 0.00000 0.01047 0.01047 2.63193 A1 1.89320 -0.00002 0.00000 -0.00368 -0.00369 1.88951 A2 1.90537 -0.00003 0.00000 0.00254 0.00254 1.90791 A3 1.92755 0.00008 0.00000 0.00078 0.00078 1.92832 A4 1.88307 0.00000 0.00000 0.00241 0.00241 1.88549 A5 1.94264 0.00000 0.00000 -0.00146 -0.00146 1.94118 A6 1.91112 -0.00003 0.00000 -0.00049 -0.00049 1.91063 A7 1.95974 0.00019 0.00000 -0.00432 -0.00433 1.95541 A8 1.92587 -0.00006 0.00000 0.00003 0.00002 1.92588 A9 1.84374 -0.00007 0.00000 0.00026 0.00027 1.84401 A10 1.91589 -0.00012 0.00000 -0.00348 -0.00349 1.91241 A11 1.89739 0.00000 0.00000 0.00589 0.00589 1.90328 A12 1.91972 0.00006 0.00000 0.00202 0.00202 1.92174 A13 1.97897 -0.00015 0.00000 -0.00168 -0.00165 1.97732 A14 2.09331 0.00004 0.00000 -0.01998 -0.01999 2.07332 A15 1.98893 0.00003 0.00000 0.01433 0.01427 2.00320 A16 1.93285 -0.00050 0.00000 -0.00818 -0.00839 1.92446 A17 1.93635 -0.00054 0.00000 -0.00318 -0.00310 1.93325 A18 1.93552 0.00188 0.00000 0.01778 0.01774 1.95327 A19 1.87500 0.00023 0.00000 0.00120 0.00124 1.87624 A20 1.89449 -0.00045 0.00000 0.01261 0.01259 1.90709 A21 1.88771 -0.00066 0.00000 -0.02071 -0.02064 1.86707 A22 1.94467 -0.00006 0.00000 -0.00916 -0.00916 1.93551 A23 1.94274 -0.00090 0.00000 -0.00274 -0.00283 1.93991 A24 1.89942 0.00212 0.00000 0.01356 0.01355 1.91296 A25 1.91655 0.00020 0.00000 -0.00103 -0.00106 1.91548 A26 1.91238 -0.00077 0.00000 -0.00741 -0.00737 1.90501 A27 1.84526 -0.00061 0.00000 0.00771 0.00767 1.85293 A28 1.93512 -0.00002 0.00000 -0.00127 -0.00127 1.93385 A29 1.93242 0.00002 0.00000 -0.00162 -0.00162 1.93080 A30 1.92092 0.00000 0.00000 0.00185 0.00185 1.92278 A31 1.88270 0.00000 0.00000 0.00127 0.00127 1.88398 A32 1.89380 0.00001 0.00000 -0.00069 -0.00069 1.89311 A33 1.89776 -0.00001 0.00000 0.00048 0.00048 1.89824 A34 1.89502 0.00004 0.00000 -0.00030 -0.00030 1.89472 A35 1.87532 0.00168 0.00000 -0.00875 -0.00875 1.86658 A36 1.76051 0.00034 0.00000 -0.01808 -0.01808 1.74242 D1 -1.02109 0.00004 0.00000 0.00288 0.00288 -1.01821 D2 1.12237 -0.00002 0.00000 -0.00463 -0.00463 1.11774 D3 -3.08658 -0.00001 0.00000 -0.00206 -0.00206 -3.08864 D4 1.08290 0.00007 0.00000 -0.00221 -0.00221 1.08069 D5 -3.05683 0.00001 0.00000 -0.00972 -0.00972 -3.06655 D6 -0.98260 0.00001 0.00000 -0.00715 -0.00715 -0.98975 D7 -3.11979 0.00005 0.00000 -0.00044 -0.00044 -3.12023 D8 -0.97633 -0.00002 0.00000 -0.00795 -0.00795 -0.98428 D9 1.09790 -0.00001 0.00000 -0.00538 -0.00538 1.09252 D10 2.84597 0.00001 0.00000 -0.04515 -0.04519 2.80078 D11 -1.00376 -0.00009 0.00000 -0.04889 -0.04884 -1.05260 D12 0.69690 0.00004 0.00000 -0.03967 -0.03972 0.65718 D13 3.13036 -0.00005 0.00000 -0.04341 -0.04337 3.08699 D14 -1.40368 0.00004 0.00000 -0.04366 -0.04370 -1.44738 D15 1.02978 -0.00006 0.00000 -0.04740 -0.04736 0.98242 D16 3.12033 -0.00009 0.00000 -0.03397 -0.03397 3.08636 D17 -1.07378 -0.00009 0.00000 -0.03426 -0.03426 -1.10804 D18 1.02488 -0.00008 0.00000 -0.03350 -0.03350 0.99138 D19 -0.99397 0.00003 0.00000 -0.04184 -0.04184 -1.03581 D20 1.09511 0.00002 0.00000 -0.04214 -0.04214 1.05297 D21 -3.08942 0.00003 0.00000 -0.04138 -0.04138 -3.13079 D22 1.09301 -0.00001 0.00000 -0.03551 -0.03551 1.05750 D23 -3.10110 -0.00001 0.00000 -0.03580 -0.03580 -3.13690 D24 -1.00244 -0.00001 0.00000 -0.03504 -0.03504 -1.03748 D25 -2.99063 0.00005 0.00000 -0.05270 -0.05270 -3.04333 D26 1.18589 -0.00013 0.00000 -0.05085 -0.05084 1.13505 D27 -0.91232 -0.00002 0.00000 -0.05145 -0.05146 -0.96378 D28 0.26464 -0.00023 0.00000 -0.26082 -0.26075 0.00389 D29 -1.81587 0.00017 0.00000 -0.25494 -0.25491 -2.07078 D30 2.36909 0.00011 0.00000 -0.23855 -0.23855 2.13054 D31 2.69435 -0.00040 0.00000 -0.27071 -0.27071 2.42364 D32 0.61384 0.00000 0.00000 -0.26483 -0.26487 0.34897 D33 -1.48439 -0.00006 0.00000 -0.24844 -0.24851 -1.73290 D34 1.19556 0.00025 0.00000 0.11521 0.11510 1.31067 D35 -2.94185 -0.00018 0.00000 0.10531 0.10523 -2.83662 D36 -0.91502 -0.00016 0.00000 0.12128 0.12120 -0.79382 D37 -2.96058 0.00051 0.00000 0.12459 0.12465 -2.83593 D38 -0.81481 0.00008 0.00000 0.11469 0.11478 -0.70003 D39 1.21202 0.00010 0.00000 0.13065 0.13075 1.34276 D40 -0.93137 0.00018 0.00000 0.12160 0.12159 -0.80978 D41 1.21440 -0.00025 0.00000 0.11170 0.11172 1.32612 D42 -3.04196 -0.00023 0.00000 0.12767 0.12769 -2.91427 D43 1.22901 0.00108 0.00000 0.02649 0.02643 1.25544 D44 -0.90128 0.00030 0.00000 0.03382 0.03381 -0.86747 D45 -2.96565 0.00079 0.00000 0.03455 0.03461 -2.93104 D46 -0.90342 0.00000 0.00000 -0.03381 -0.03381 -0.93723 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.487819 0.001800 NO RMS Displacement 0.150424 0.001200 NO Predicted change in Energy=-5.861369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114704 -0.441763 1.439982 2 1 0 -0.505499 -1.343529 1.460663 3 1 0 -0.589866 0.337030 1.989926 4 1 0 -2.059647 -0.633689 1.946442 5 6 0 -1.386113 -0.014937 0.003973 6 6 0 -0.098307 0.240488 -0.769700 7 1 0 -0.232626 0.213662 -1.851140 8 1 0 0.692659 -0.866201 -0.541999 9 6 0 0.846140 1.308395 -0.276259 10 1 0 0.451038 1.774112 0.623614 11 1 0 0.968582 2.093016 -1.025313 12 6 0 2.253096 0.742490 0.018266 13 1 0 2.797542 0.550683 -0.908481 14 1 0 2.825993 1.421856 0.647762 15 6 0 -2.213722 -1.074436 -0.716822 16 1 0 -2.460328 -0.750645 -1.730779 17 1 0 -1.660196 -2.010978 -0.788574 18 1 0 -3.142120 -1.256715 -0.177506 19 8 0 -2.126991 1.210237 0.097689 20 1 0 -2.397727 1.471849 -0.785262 21 8 0 2.136747 -0.459863 0.743205 22 8 0 1.656905 -1.422544 -0.141536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088457 0.000000 3 H 1.088307 1.763948 0.000000 4 H 1.089154 1.776296 1.761943 0.000000 5 C 1.522486 2.159301 2.168386 2.147019 0.000000 6 C 2.526108 2.765761 2.804726 3.462437 1.523895 7 H 3.469744 3.669788 3.859615 4.298562 2.196414 8 H 2.715687 2.382033 3.082739 3.717740 2.311716 9 C 3.139019 3.446233 2.853289 4.141942 2.610113 10 H 2.833391 3.366793 2.239530 3.721682 2.638138 11 H 4.104006 4.490305 3.821508 5.043454 3.323776 12 C 3.842630 3.747244 3.483429 4.920517 3.717222 13 H 4.669678 4.484525 4.463289 5.757223 4.319197 14 H 4.430551 4.405338 3.827055 5.457226 4.496740 15 C 2.501983 2.780625 3.457691 2.703881 1.525458 16 H 3.458299 3.789217 4.304104 3.700834 2.169002 17 H 2.779651 2.614934 3.791940 3.088171 2.165048 18 H 2.718608 3.105303 3.708340 2.463953 2.158358 19 O 2.357028 3.317929 2.589557 2.611989 1.434829 20 H 3.203088 4.068299 3.501121 3.465515 1.963871 21 O 3.325321 2.876991 3.102221 4.368950 3.626978 22 O 3.338404 2.692448 3.561911 4.335286 3.355963 6 7 8 9 10 6 C 0.000000 7 H 1.090079 0.000000 8 H 1.379216 1.932901 0.000000 9 C 1.508605 2.200551 2.196142 0.000000 10 H 2.143620 3.004465 2.896253 1.087552 0.000000 11 H 2.153010 2.378416 3.011095 1.091653 1.757417 12 C 2.530216 3.154861 2.310140 1.544836 2.162892 13 H 2.915720 3.191255 2.563669 2.186734 3.057806 14 H 3.457797 4.130302 3.346916 2.187809 2.401058 15 C 2.491345 2.621186 2.919071 3.903169 4.124553 16 H 2.735902 2.430438 3.371628 4.157884 4.515929 17 H 2.740247 2.848864 2.628163 4.190755 4.558343 18 H 3.443415 3.664453 3.871807 4.742969 4.768489 19 O 2.410049 2.894774 3.559666 2.998162 2.690871 20 H 2.608414 2.721542 3.882801 3.287624 3.192453 21 O 2.788341 3.577456 1.975411 2.414894 2.801172 22 O 2.498206 3.028241 1.183071 2.851932 3.501168 11 12 13 14 15 11 H 0.000000 12 C 2.136107 0.000000 13 H 2.395316 1.091820 0.000000 14 H 2.588361 1.089043 1.783717 0.000000 15 C 4.500554 4.877913 5.271671 5.787252 0.000000 16 H 4.510157 5.244519 5.478579 6.190509 1.092595 17 H 4.879477 4.852467 5.142754 5.828662 1.090252 18 H 5.370042 5.757040 6.251448 6.593496 1.089041 19 O 3.409253 4.405708 5.069360 4.987927 2.427073 20 H 3.431547 4.775749 5.277741 5.416947 2.553842 21 O 3.318051 1.408804 2.045952 2.006249 4.629899 22 O 3.689718 2.251301 2.404763 3.174960 3.928598 16 17 18 19 20 16 H 0.000000 17 H 1.765333 0.000000 18 H 1.770199 1.771558 0.000000 19 O 2.701753 3.373365 2.681804 0.000000 20 H 2.416071 3.560063 2.892844 0.959865 0.000000 21 O 5.228599 4.378251 5.417483 4.624434 5.160347 22 O 4.464162 3.430462 4.802024 4.615911 5.023140 21 22 21 O 0.000000 22 O 1.392756 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.016154 -0.617251 1.388740 2 1 0 -0.415736 -1.516301 1.262465 3 1 0 -0.456552 0.082580 2.006391 4 1 0 -1.936301 -0.869401 1.914103 5 6 0 -1.355164 -0.008468 0.035071 6 6 0 -0.105412 0.339809 -0.764353 7 1 0 -0.294218 0.452660 -1.832009 8 1 0 0.684891 -0.789700 -0.721156 9 6 0 0.873299 1.332163 -0.187076 10 1 0 0.528640 1.679730 0.784097 11 1 0 0.965756 2.206118 -0.834656 12 6 0 2.287555 0.728228 -0.039898 13 1 0 2.782750 0.655233 -1.010219 14 1 0 2.898159 1.319066 0.641341 15 6 0 -2.228542 -0.963669 -0.772285 16 1 0 -2.522585 -0.511395 -1.722417 17 1 0 -1.688726 -1.885134 -0.991717 18 1 0 -3.130417 -1.210532 -0.213990 19 8 0 -2.078093 1.197060 0.322839 20 1 0 -2.390266 1.570917 -0.504276 21 8 0 2.195790 -0.556915 0.529942 22 8 0 1.662443 -1.396235 -0.445175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6307826 1.0717111 0.9553588 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.2882663215 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 511.2728926792 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999186 -0.038643 -0.011136 0.003158 Ang= -4.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 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) = -462.001828185 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 -0.000689619 0.000805355 0.000218095 2 1 -0.000383175 -0.000057689 0.000190494 3 1 0.000315696 0.000080135 -0.000183997 4 1 -0.000145621 0.000164286 0.000019897 5 6 0.000532263 -0.001246817 0.000113991 6 6 0.001603871 0.000364845 0.001592182 7 1 0.000931817 -0.000749787 0.000003248 8 1 0.002026202 -0.001093903 0.001028157 9 6 0.000680089 -0.001120026 -0.001054903 10 1 -0.000056000 -0.000347290 0.000881490 11 1 -0.000758246 0.000269923 -0.000070184 12 6 -0.000605123 -0.000117364 -0.000037074 13 1 0.000263225 0.000156784 0.000010673 14 1 -0.000116749 -0.000210970 0.000380446 15 6 -0.000097715 0.000541883 0.000055711 16 1 0.000040534 -0.000089870 -0.000121582 17 1 -0.000037723 -0.000091469 0.000097568 18 1 -0.000097071 0.000042401 -0.000028955 19 8 0.000491928 -0.000680599 -0.001373800 20 1 0.000064317 -0.000424659 0.000920893 21 8 0.000708959 -0.001191061 -0.001729988 22 8 -0.004671859 0.004995891 -0.000912362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995891 RMS 0.001087172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007585447 RMS 0.001733123 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.21376 0.00114 0.00144 0.00310 0.00335 Eigenvalues --- 0.00510 0.01153 0.02301 0.03025 0.03803 Eigenvalues --- 0.04033 0.04279 0.04378 0.04443 0.04478 Eigenvalues --- 0.04573 0.04754 0.06494 0.06964 0.07427 Eigenvalues --- 0.07857 0.09165 0.09843 0.10358 0.11472 Eigenvalues --- 0.11983 0.12316 0.12780 0.12925 0.14144 Eigenvalues --- 0.14856 0.15680 0.17557 0.18479 0.18991 Eigenvalues --- 0.20822 0.22763 0.23338 0.25082 0.26677 Eigenvalues --- 0.27291 0.27595 0.29116 0.30916 0.31953 Eigenvalues --- 0.32415 0.32623 0.32983 0.33055 0.33234 Eigenvalues --- 0.33357 0.33466 0.33618 0.33894 0.34133 Eigenvalues --- 0.34672 0.47534 0.49560 0.67951 1.40812 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93852 -0.15098 -0.14310 -0.11587 -0.07358 D43 D28 A23 A17 A27 1 -0.06595 0.06078 0.05845 0.05629 0.05289 RFO step: Lambda0=1.589629559D-05 Lambda=-1.44172023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09902382 RMS(Int)= 0.00377031 Iteration 2 RMS(Cart)= 0.00512164 RMS(Int)= 0.00001451 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00001216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 -0.00016 0.00000 0.00063 0.00063 2.05751 R2 2.05660 0.00012 0.00000 -0.00022 -0.00022 2.05638 R3 2.05820 0.00011 0.00000 0.00004 0.00004 2.05825 R4 2.87708 -0.00021 0.00000 -0.00239 -0.00239 2.87470 R5 2.87974 0.00012 0.00000 -0.00329 -0.00329 2.87645 R6 2.88270 -0.00018 0.00000 -0.00059 -0.00059 2.88211 R7 2.71143 -0.00126 0.00000 -0.00044 -0.00044 2.71099 R8 2.05995 -0.00010 0.00000 0.00113 0.00113 2.06108 R9 2.85085 -0.00112 0.00000 -0.00537 -0.00537 2.84548 R10 2.23568 -0.00251 0.00000 -0.01250 -0.01250 2.22318 R11 2.05517 0.00060 0.00000 0.00111 0.00111 2.05628 R12 2.06293 0.00016 0.00000 0.00131 0.00131 2.06424 R13 2.91932 -0.00335 0.00000 -0.00607 -0.00607 2.91325 R14 2.06324 0.00009 0.00000 0.00116 0.00116 2.06440 R15 2.05799 0.00003 0.00000 0.00012 0.00012 2.05811 R16 2.66225 -0.00299 0.00000 0.00104 0.00104 2.66330 R17 2.06471 0.00008 0.00000 0.00014 0.00014 2.06484 R18 2.06028 0.00005 0.00000 0.00016 0.00016 2.06044 R19 2.05799 0.00006 0.00000 0.00033 0.00033 2.05832 R20 1.81388 -0.00098 0.00000 -0.00213 -0.00213 1.81175 R21 2.63193 -0.00186 0.00000 -0.00839 -0.00839 2.62354 A1 1.88951 0.00001 0.00000 0.00256 0.00255 1.89206 A2 1.90791 -0.00011 0.00000 -0.00222 -0.00222 1.90569 A3 1.92832 0.00036 0.00000 0.00141 0.00141 1.92973 A4 1.88549 0.00019 0.00000 -0.00100 -0.00100 1.88449 A5 1.94118 -0.00030 0.00000 0.00141 0.00140 1.94258 A6 1.91063 -0.00015 0.00000 -0.00223 -0.00223 1.90840 A7 1.95541 0.00084 0.00000 0.01130 0.01128 1.96669 A8 1.92588 0.00005 0.00000 0.00145 0.00140 1.92728 A9 1.84401 -0.00038 0.00000 -0.00355 -0.00352 1.84049 A10 1.91241 0.00004 0.00000 0.00262 0.00256 1.91497 A11 1.90328 -0.00058 0.00000 -0.00889 -0.00887 1.89441 A12 1.92174 -0.00001 0.00000 -0.00351 -0.00351 1.91823 A13 1.97732 -0.00045 0.00000 -0.00723 -0.00722 1.97010 A14 2.07332 0.00030 0.00000 0.01407 0.01408 2.08741 A15 2.00320 0.00034 0.00000 -0.00859 -0.00858 1.99462 A16 1.92446 0.00163 0.00000 0.00668 0.00667 1.93113 A17 1.93325 0.00244 0.00000 -0.00391 -0.00390 1.92935 A18 1.95327 -0.00758 0.00000 -0.00741 -0.00741 1.94586 A19 1.87624 -0.00089 0.00000 -0.00037 -0.00037 1.87587 A20 1.90709 0.00268 0.00000 -0.00201 -0.00201 1.90508 A21 1.86707 0.00199 0.00000 0.00725 0.00724 1.87431 A22 1.93551 -0.00011 0.00000 0.00341 0.00341 1.93891 A23 1.93991 0.00368 0.00000 0.00113 0.00111 1.94102 A24 1.91296 -0.00759 0.00000 -0.00165 -0.00166 1.91130 A25 1.91548 -0.00073 0.00000 0.00018 0.00018 1.91566 A26 1.90501 0.00219 0.00000 0.00560 0.00560 1.91061 A27 1.85293 0.00262 0.00000 -0.00909 -0.00909 1.84384 A28 1.93385 0.00011 0.00000 0.00054 0.00054 1.93439 A29 1.93080 0.00000 0.00000 0.00163 0.00163 1.93242 A30 1.92278 0.00000 0.00000 -0.00108 -0.00108 1.92169 A31 1.88398 -0.00005 0.00000 -0.00089 -0.00089 1.88309 A32 1.89311 -0.00004 0.00000 0.00008 0.00008 1.89320 A33 1.89824 -0.00003 0.00000 -0.00032 -0.00032 1.89793 A34 1.89472 -0.00004 0.00000 0.00023 0.00023 1.89495 A35 1.86658 -0.00710 0.00000 0.00723 0.00723 1.87381 A36 1.74242 -0.00038 0.00000 0.01106 0.01106 1.75348 D1 -1.01821 -0.00057 0.00000 -0.02631 -0.02632 -1.04453 D2 1.11774 0.00010 0.00000 -0.01404 -0.01403 1.10371 D3 -3.08864 -0.00010 0.00000 -0.01950 -0.01950 -3.10815 D4 1.08069 -0.00052 0.00000 -0.02122 -0.02123 1.05946 D5 -3.06655 0.00015 0.00000 -0.00895 -0.00894 -3.07549 D6 -0.98975 -0.00005 0.00000 -0.01441 -0.01441 -1.00416 D7 -3.12023 -0.00057 0.00000 -0.02302 -0.02303 3.13993 D8 -0.98428 0.00010 0.00000 -0.01075 -0.01074 -0.99502 D9 1.09252 -0.00010 0.00000 -0.01621 -0.01621 1.07631 D10 2.80078 0.00068 0.00000 0.06623 0.06626 2.86704 D11 -1.05260 0.00105 0.00000 0.05993 0.05996 -0.99264 D12 0.65718 0.00001 0.00000 0.05478 0.05477 0.71195 D13 3.08699 0.00038 0.00000 0.04848 0.04847 3.13545 D14 -1.44738 0.00035 0.00000 0.06296 0.06295 -1.38444 D15 0.98242 0.00072 0.00000 0.05666 0.05664 1.03907 D16 3.08636 -0.00045 0.00000 0.00587 0.00588 3.09224 D17 -1.10804 -0.00043 0.00000 0.00618 0.00618 -1.10186 D18 0.99138 -0.00047 0.00000 0.00613 0.00613 0.99751 D19 -1.03581 0.00068 0.00000 0.02292 0.02292 -1.01290 D20 1.05297 0.00069 0.00000 0.02322 0.02322 1.07619 D21 -3.13079 0.00066 0.00000 0.02317 0.02317 -3.10763 D22 1.05750 -0.00001 0.00000 0.01143 0.01143 1.06892 D23 -3.13690 0.00000 0.00000 0.01173 0.01173 -3.12517 D24 -1.03748 -0.00003 0.00000 0.01168 0.01168 -1.02580 D25 -3.04333 0.00036 0.00000 0.02395 0.02396 -3.01937 D26 1.13505 -0.00011 0.00000 0.01730 0.01730 1.15235 D27 -0.96378 0.00020 0.00000 0.02179 0.02178 -0.94200 D28 0.00389 0.00173 0.00000 0.13251 0.13251 0.13641 D29 -2.07078 0.00027 0.00000 0.13118 0.13120 -1.93958 D30 2.13054 0.00111 0.00000 0.12955 0.12954 2.26008 D31 2.42364 0.00179 0.00000 0.12683 0.12683 2.55047 D32 0.34897 0.00033 0.00000 0.12551 0.12551 0.47448 D33 -1.73290 0.00117 0.00000 0.12387 0.12386 -1.60904 D34 1.31067 -0.00054 0.00000 -0.02481 -0.02482 1.28584 D35 -2.83662 0.00101 0.00000 -0.02141 -0.02142 -2.85803 D36 -0.79382 0.00175 0.00000 -0.03290 -0.03291 -0.82674 D37 -2.83593 -0.00168 0.00000 -0.02271 -0.02270 -2.85864 D38 -0.70003 -0.00012 0.00000 -0.01930 -0.01930 -0.71933 D39 1.34276 0.00062 0.00000 -0.03080 -0.03080 1.31197 D40 -0.80978 -0.00029 0.00000 -0.02027 -0.02026 -0.83005 D41 1.32612 0.00126 0.00000 -0.01687 -0.01686 1.30926 D42 -2.91427 0.00201 0.00000 -0.02836 -0.02836 -2.94263 D43 1.25544 -0.00479 0.00000 -0.03392 -0.03393 1.22151 D44 -0.86747 -0.00128 0.00000 -0.04064 -0.04065 -0.90812 D45 -2.93104 -0.00300 0.00000 -0.03874 -0.03872 -2.96976 D46 -0.93723 -0.00023 0.00000 0.00521 0.00521 -0.93202 Item Value Threshold Converged? Maximum Force 0.007585 0.000450 NO RMS Force 0.001733 0.000300 NO Maximum Displacement 0.287920 0.001800 NO RMS Displacement 0.098644 0.001200 NO Predicted change in Energy=-8.114865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195668 -0.386315 1.473148 2 1 0 -0.594495 -1.290219 1.556857 3 1 0 -0.695213 0.410985 2.019055 4 1 0 -2.164831 -0.556445 1.940144 5 6 0 -1.398763 -0.012986 0.012497 6 6 0 -0.086991 0.244830 -0.715328 7 1 0 -0.196544 0.242269 -1.800486 8 1 0 0.676561 -0.856178 -0.540009 9 6 0 0.861387 1.290366 -0.191147 10 1 0 0.526373 1.662430 0.774967 11 1 0 0.907336 2.142570 -0.872952 12 6 0 2.292629 0.735017 -0.050651 13 1 0 2.766736 0.618358 -1.027904 14 1 0 2.904397 1.377566 0.581033 15 6 0 -2.183317 -1.102407 -0.711183 16 1 0 -2.376265 -0.818394 -1.748502 17 1 0 -1.625533 -2.039242 -0.718563 18 1 0 -3.138845 -1.267883 -0.215228 19 8 0 -2.157125 1.204636 0.031080 20 1 0 -2.405732 1.423304 -0.868675 21 8 0 2.251260 -0.512721 0.603353 22 8 0 1.673502 -1.421023 -0.273353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088788 0.000000 3 H 1.088190 1.765749 0.000000 4 H 1.089177 1.775186 1.761228 0.000000 5 C 1.521224 2.159448 2.168181 2.144302 0.000000 6 C 2.533167 2.788685 2.806135 3.465688 1.522152 7 H 3.479949 3.711959 3.855649 4.301676 2.190295 8 H 2.789053 2.490146 3.168009 3.783452 2.307207 9 C 3.132509 3.440135 2.842765 4.136558 2.616959 10 H 2.765906 3.253588 2.146192 3.677447 2.663555 11 H 4.040059 4.465816 3.732326 4.963507 3.278496 12 C 3.968320 3.875713 3.649093 5.049761 3.766944 13 H 4.792210 4.649896 4.616498 5.874506 4.339632 14 H 4.551668 4.506834 3.994919 5.593268 4.557856 15 C 2.501907 2.775542 3.458180 2.707019 1.525148 16 H 3.458255 3.784537 4.304857 3.703975 2.169173 17 H 2.778588 2.607990 3.789942 3.091643 2.166007 18 H 2.720976 3.100726 3.712406 2.469915 2.157431 19 O 2.352675 3.315736 2.592125 2.597305 1.434594 20 H 3.197359 4.065340 3.505659 3.444837 1.963003 21 O 3.557223 3.100322 3.396932 4.614193 3.731154 22 O 3.514687 2.917291 3.771233 4.514406 3.391620 6 7 8 9 10 6 C 0.000000 7 H 1.090677 0.000000 8 H 1.351284 1.886186 0.000000 9 C 1.505766 2.192646 2.182548 0.000000 10 H 2.146342 3.028601 2.845190 1.088138 0.000000 11 H 2.148243 2.385375 3.025987 1.092347 1.758211 12 C 2.518862 3.082321 2.320139 1.541624 2.159028 13 H 2.894992 3.085344 2.604059 2.186804 3.059356 14 H 3.451382 4.071408 3.348074 2.185808 2.402864 15 C 2.491917 2.634768 2.875558 3.907175 4.146731 16 H 2.727393 2.424643 3.283540 4.165887 4.576865 17 H 2.753926 2.901355 2.594448 4.189180 4.534722 18 H 3.442705 3.667525 3.851274 4.748376 4.795940 19 O 2.400793 2.850379 3.550052 3.027895 2.822074 20 H 2.605547 2.672757 3.847673 3.339278 3.369863 21 O 2.789305 3.512861 1.976086 2.411245 2.781361 22 O 2.463685 2.931850 1.176455 2.831593 3.452906 11 12 13 14 15 11 H 0.000000 12 C 2.139258 0.000000 13 H 2.409274 1.092433 0.000000 14 H 2.586031 1.089107 1.784384 0.000000 15 C 4.484214 4.883290 5.250177 5.805594 0.000000 16 H 4.507320 5.205224 5.388318 6.175303 1.092668 17 H 4.891504 4.847124 5.143010 5.820979 1.090338 18 H 5.332483 5.791339 6.252538 6.644788 1.089214 19 O 3.329852 4.475212 5.070460 5.094247 2.423651 20 H 3.390248 4.818453 5.237147 5.504653 2.540371 21 O 3.322075 1.409355 2.050867 2.000068 4.662747 22 O 3.694012 2.254201 2.433841 3.174457 3.894645 16 17 18 19 20 16 H 0.000000 17 H 1.764891 0.000000 18 H 1.770451 1.771568 0.000000 19 O 2.703254 3.371542 2.671665 0.000000 20 H 2.408355 3.552529 2.864775 0.958739 0.000000 21 O 5.199870 4.371184 5.503960 4.765571 5.253820 22 O 4.351993 3.385859 4.815134 4.654080 5.008468 21 22 21 O 0.000000 22 O 1.388319 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.143845 -0.445627 1.468058 2 1 0 -0.542729 -1.352883 1.499750 3 1 0 -0.630346 0.326846 2.037059 4 1 0 -2.103137 -0.634853 1.947910 5 6 0 -1.377369 -0.009307 0.029582 6 6 0 -0.080948 0.278469 -0.714343 7 1 0 -0.213646 0.322928 -1.796004 8 1 0 0.684093 -0.829824 -0.603139 9 6 0 0.880375 1.299453 -0.165909 10 1 0 0.566764 1.629725 0.822328 11 1 0 0.913368 2.180290 -0.811089 12 6 0 2.313239 0.737171 -0.080208 13 1 0 2.766155 0.662411 -1.071514 14 1 0 2.939564 1.351222 0.565402 15 6 0 -2.179248 -1.065667 -0.723524 16 1 0 -2.393759 -0.736891 -1.743236 17 1 0 -1.623518 -2.001845 -0.783308 18 1 0 -3.124281 -1.251509 -0.214837 19 8 0 -2.132861 1.207103 0.116980 20 1 0 -2.400205 1.464703 -0.766960 21 8 0 2.283486 -0.537634 0.520019 22 8 0 1.685431 -1.406628 -0.382537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6550642 1.0417035 0.9318619 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4548181943 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4396589373 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999255 0.037480 0.008851 -0.002585 Ang= 4.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -462.002435946 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000329492 -0.000025315 -0.000139281 2 1 0.000184011 -0.000124289 -0.000122962 3 1 0.000019091 -0.000002702 0.000024199 4 1 0.000045390 -0.000008858 0.000032663 5 6 -0.000232015 0.000511673 -0.000416132 6 6 -0.001194662 0.000275381 0.000283409 7 1 0.000314946 -0.000097252 -0.000096212 8 1 -0.000173272 0.000071962 -0.000054306 9 6 0.000162658 0.000100952 -0.000562794 10 1 0.000159805 -0.000359951 0.000079346 11 1 -0.000239642 0.000288252 0.000419939 12 6 0.000126335 -0.000004587 -0.000067507 13 1 -0.000036900 -0.000212862 0.000017910 14 1 0.000027849 0.000104047 -0.000146780 15 6 0.000099918 -0.000128282 0.000024979 16 1 0.000057605 -0.000020051 -0.000002037 17 1 -0.000044499 -0.000020385 0.000069100 18 1 -0.000031969 0.000052623 -0.000045603 19 8 0.000026005 0.000091068 0.000152955 20 1 -0.000088567 -0.000028418 -0.000086059 21 8 -0.000143288 0.000158377 0.000445705 22 8 0.000631708 -0.000621382 0.000189466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194662 RMS 0.000261561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439217 RMS 0.000345053 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 --- -0.21356 0.00113 0.00134 0.00307 0.00333 Eigenvalues --- 0.00511 0.01351 0.02311 0.03024 0.03817 Eigenvalues --- 0.04089 0.04279 0.04379 0.04443 0.04478 Eigenvalues --- 0.04574 0.04755 0.06494 0.06965 0.07474 Eigenvalues --- 0.07859 0.09173 0.09844 0.10404 0.11474 Eigenvalues --- 0.11985 0.12322 0.12788 0.12930 0.14144 Eigenvalues --- 0.14863 0.15682 0.17560 0.18480 0.18995 Eigenvalues --- 0.20823 0.22766 0.23342 0.25082 0.26705 Eigenvalues --- 0.27303 0.27602 0.29119 0.30921 0.31953 Eigenvalues --- 0.32415 0.32625 0.32983 0.33055 0.33235 Eigenvalues --- 0.33358 0.33466 0.33618 0.33893 0.34134 Eigenvalues --- 0.34671 0.47540 0.49566 0.67984 1.41202 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93888 0.15037 0.14297 0.11546 0.07371 D43 D28 A23 A17 D32 1 0.06520 -0.05861 -0.05794 -0.05654 0.05420 RFO step: Lambda0=1.515130325D-06 Lambda=-2.50962891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04473078 RMS(Int)= 0.00114273 Iteration 2 RMS(Cart)= 0.00182446 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00002587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00020 0.00000 0.00101 0.00101 2.05852 R2 2.05638 0.00002 0.00000 -0.00017 -0.00017 2.05621 R3 2.05825 -0.00002 0.00000 -0.00004 -0.00004 2.05820 R4 2.87470 -0.00008 0.00000 0.00125 0.00125 2.87595 R5 2.87645 -0.00061 0.00000 -0.00369 -0.00369 2.87276 R6 2.88211 0.00002 0.00000 0.00009 0.00009 2.88220 R7 2.71099 0.00009 0.00000 -0.00177 -0.00177 2.70922 R8 2.06108 0.00006 0.00000 0.00075 0.00075 2.06183 R9 2.84548 0.00011 0.00000 -0.00170 -0.00170 2.84379 R10 2.22318 0.00019 0.00000 0.01248 0.01248 2.23566 R11 2.05628 -0.00010 0.00000 -0.00031 -0.00031 2.05597 R12 2.06424 -0.00005 0.00000 0.00009 0.00009 2.06433 R13 2.91325 0.00062 0.00000 -0.00450 -0.00450 2.90874 R14 2.06440 -0.00001 0.00000 0.00009 0.00009 2.06449 R15 2.05811 -0.00001 0.00000 -0.00010 -0.00010 2.05801 R16 2.66330 0.00061 0.00000 0.00222 0.00222 2.66551 R17 2.06484 -0.00001 0.00000 -0.00001 -0.00001 2.06483 R18 2.06044 -0.00001 0.00000 -0.00030 -0.00030 2.06014 R19 2.05832 0.00000 0.00000 0.00010 0.00010 2.05841 R20 1.81175 0.00010 0.00000 0.00038 0.00038 1.81213 R21 2.62354 0.00008 0.00000 0.00217 0.00217 2.62571 A1 1.89206 0.00004 0.00000 0.00027 0.00027 1.89233 A2 1.90569 0.00007 0.00000 0.00046 0.00047 1.90616 A3 1.92973 -0.00023 0.00000 -0.00397 -0.00397 1.92576 A4 1.88449 -0.00004 0.00000 -0.00119 -0.00119 1.88329 A5 1.94258 0.00005 0.00000 0.00096 0.00096 1.94354 A6 1.90840 0.00012 0.00000 0.00350 0.00350 1.91190 A7 1.96669 -0.00065 0.00000 -0.01148 -0.01149 1.95519 A8 1.92728 0.00012 0.00000 -0.00254 -0.00257 1.92471 A9 1.84049 0.00024 0.00000 0.00575 0.00577 1.84626 A10 1.91497 0.00023 0.00000 0.00042 0.00036 1.91533 A11 1.89441 0.00019 0.00000 0.00570 0.00572 1.90013 A12 1.91823 -0.00013 0.00000 0.00276 0.00275 1.92099 A13 1.97010 0.00040 0.00000 0.01095 0.01094 1.98104 A14 2.08741 -0.00022 0.00000 0.00326 0.00324 2.09064 A15 1.99462 -0.00013 0.00000 -0.00518 -0.00524 1.98938 A16 1.93113 -0.00019 0.00000 -0.00044 -0.00057 1.93056 A17 1.92935 -0.00054 0.00000 0.00880 0.00877 1.93812 A18 1.94586 0.00135 0.00000 -0.00655 -0.00663 1.93922 A19 1.87587 0.00011 0.00000 -0.00242 -0.00236 1.87352 A20 1.90508 -0.00079 0.00000 -0.01426 -0.01430 1.89078 A21 1.87431 0.00001 0.00000 0.01519 0.01521 1.88952 A22 1.93891 0.00010 0.00000 0.00667 0.00666 1.94557 A23 1.94102 -0.00060 0.00000 0.00058 0.00057 1.94159 A24 1.91130 0.00119 0.00000 -0.01193 -0.01193 1.89937 A25 1.91566 0.00011 0.00000 0.00102 0.00101 1.91667 A26 1.91061 -0.00027 0.00000 0.00007 0.00009 1.91070 A27 1.84384 -0.00055 0.00000 0.00327 0.00326 1.84710 A28 1.93439 -0.00002 0.00000 0.00063 0.00063 1.93502 A29 1.93242 0.00002 0.00000 -0.00020 -0.00020 1.93222 A30 1.92169 0.00000 0.00000 -0.00092 -0.00092 1.92078 A31 1.88309 0.00001 0.00000 0.00006 0.00006 1.88315 A32 1.89320 0.00000 0.00000 0.00055 0.00055 1.89375 A33 1.89793 -0.00001 0.00000 -0.00011 -0.00011 1.89782 A34 1.89495 -0.00002 0.00000 -0.00034 -0.00034 1.89461 A35 1.87381 0.00144 0.00000 -0.00049 -0.00049 1.87332 A36 1.75348 0.00005 0.00000 0.00307 0.00307 1.75655 D1 -1.04453 0.00008 0.00000 0.02164 0.02162 -1.02291 D2 1.10371 0.00000 0.00000 0.01208 0.01209 1.11580 D3 -3.10815 0.00005 0.00000 0.01735 0.01735 -3.09080 D4 1.05946 0.00001 0.00000 0.01994 0.01992 1.07938 D5 -3.07549 -0.00007 0.00000 0.01038 0.01039 -3.06510 D6 -1.00416 -0.00003 0.00000 0.01565 0.01565 -0.98851 D7 3.13993 0.00007 0.00000 0.02131 0.02130 -3.12196 D8 -0.99502 -0.00001 0.00000 0.01175 0.01176 -0.98326 D9 1.07631 0.00003 0.00000 0.01702 0.01702 1.09333 D10 2.86704 -0.00014 0.00000 -0.02326 -0.02328 2.84376 D11 -0.99264 -0.00011 0.00000 -0.01326 -0.01322 -1.00586 D12 0.71195 0.00000 0.00000 -0.01218 -0.01221 0.69974 D13 3.13545 0.00003 0.00000 -0.00218 -0.00216 3.13329 D14 -1.38444 -0.00010 0.00000 -0.01926 -0.01930 -1.40374 D15 1.03907 -0.00006 0.00000 -0.00927 -0.00925 1.02982 D16 3.09224 0.00033 0.00000 0.03462 0.03463 3.12686 D17 -1.10186 0.00034 0.00000 0.03498 0.03499 -1.06687 D18 0.99751 0.00034 0.00000 0.03412 0.03413 1.03163 D19 -1.01290 -0.00025 0.00000 0.01853 0.01852 -0.99438 D20 1.07619 -0.00024 0.00000 0.01889 0.01888 1.09507 D21 -3.10763 -0.00024 0.00000 0.01803 0.01802 -3.08961 D22 1.06892 0.00004 0.00000 0.02748 0.02748 1.09641 D23 -3.12517 0.00005 0.00000 0.02785 0.02785 -3.09733 D24 -1.02580 0.00005 0.00000 0.02698 0.02698 -0.99882 D25 -3.01937 -0.00020 0.00000 0.02672 0.02672 -2.99264 D26 1.15235 0.00033 0.00000 0.03405 0.03404 1.18639 D27 -0.94200 0.00001 0.00000 0.02841 0.02841 -0.91359 D28 0.13641 -0.00022 0.00000 0.09002 0.09004 0.22644 D29 -1.93958 0.00010 0.00000 0.08770 0.08772 -1.85186 D30 2.26008 -0.00043 0.00000 0.06705 0.06706 2.32714 D31 2.55047 0.00002 0.00000 0.10640 0.10638 2.65685 D32 0.47448 0.00034 0.00000 0.10409 0.10407 0.57855 D33 -1.60904 -0.00019 0.00000 0.08343 0.08341 -1.52563 D34 1.28584 -0.00001 0.00000 -0.07974 -0.07978 1.20607 D35 -2.85803 -0.00022 0.00000 -0.07329 -0.07332 -2.93136 D36 -0.82674 -0.00053 0.00000 -0.07622 -0.07624 -0.90297 D37 -2.85864 0.00010 0.00000 -0.09445 -0.09440 -2.95304 D38 -0.71933 -0.00011 0.00000 -0.08801 -0.08795 -0.80728 D39 1.31197 -0.00041 0.00000 -0.09093 -0.09086 1.22110 D40 -0.83005 -0.00016 0.00000 -0.09650 -0.09653 -0.92658 D41 1.30926 -0.00037 0.00000 -0.09006 -0.09008 1.21918 D42 -2.94263 -0.00068 0.00000 -0.09298 -0.09299 -3.03562 D43 1.22151 0.00079 0.00000 0.01696 0.01697 1.23848 D44 -0.90812 0.00008 0.00000 0.01627 0.01626 -0.89185 D45 -2.96976 0.00039 0.00000 0.01323 0.01323 -2.95653 D46 -0.93202 -0.00001 0.00000 0.02767 0.02767 -0.90435 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.192130 0.001800 NO RMS Displacement 0.044865 0.001200 NO Predicted change in Energy=-1.415770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212353 -0.388537 1.468887 2 1 0 -0.599502 -1.285718 1.546991 3 1 0 -0.726148 0.409600 2.026148 4 1 0 -2.181814 -0.575514 1.928717 5 6 0 -1.406719 -0.006197 0.008688 6 6 0 -0.083105 0.241386 -0.696826 7 1 0 -0.160313 0.225102 -1.785041 8 1 0 0.681356 -0.858217 -0.488991 9 6 0 0.863161 1.284334 -0.166288 10 1 0 0.565481 1.599467 0.831593 11 1 0 0.863960 2.172899 -0.801723 12 6 0 2.301854 0.741970 -0.093719 13 1 0 2.721809 0.587623 -1.090377 14 1 0 2.945984 1.407336 0.479362 15 6 0 -2.185120 -1.094378 -0.723547 16 1 0 -2.343175 -0.822695 -1.770027 17 1 0 -1.641167 -2.038891 -0.701113 18 1 0 -3.156974 -1.239049 -0.253368 19 8 0 -2.160313 1.213351 0.021910 20 1 0 -2.421191 1.420581 -0.877292 21 8 0 2.292046 -0.482049 0.607188 22 8 0 1.683100 -1.423887 -0.213019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089321 0.000000 3 H 1.088099 1.766277 0.000000 4 H 1.089154 1.775898 1.760371 0.000000 5 C 1.521888 2.157579 2.169380 2.147418 0.000000 6 C 2.522363 2.762865 2.802924 3.459101 1.520198 7 H 3.474390 3.684820 3.857378 4.303422 2.196472 8 H 2.764059 2.443067 3.148707 3.758055 2.309477 9 C 3.127308 3.417582 2.845670 4.137626 2.616953 10 H 2.742079 3.192689 2.123923 3.671764 2.672995 11 H 4.003461 4.429470 3.692495 4.928064 3.249801 12 C 4.008670 3.901450 3.711213 5.092081 3.784674 13 H 4.793783 4.636401 4.651110 5.874805 4.313387 14 H 4.636387 4.578519 4.107624 5.685651 4.600612 15 C 2.500250 2.775994 3.457076 2.702542 1.525193 16 H 3.458007 3.775897 4.306306 3.710504 2.169665 17 H 2.759791 2.589654 3.777608 3.057740 2.165786 18 H 2.733328 3.127960 3.717950 2.480465 2.156847 19 O 2.357629 3.317733 2.592261 2.614654 1.433658 20 H 3.199805 4.064450 3.510729 3.451867 1.962093 21 O 3.609998 3.144862 3.452243 4.665897 3.776970 22 O 3.504912 2.885654 3.765637 4.499370 3.406756 6 7 8 9 10 6 C 0.000000 7 H 1.091072 0.000000 8 H 1.355258 1.887255 0.000000 9 C 1.504868 2.188568 2.174331 0.000000 10 H 2.145020 3.043424 2.792415 1.087975 0.000000 11 H 2.153759 2.410386 3.052673 1.092395 1.756598 12 C 2.510448 3.031499 2.311461 1.539241 2.146275 13 H 2.853472 2.986739 2.572074 2.189502 3.060645 14 H 3.452279 4.021726 3.346487 2.184066 2.414079 15 C 2.490673 2.639629 2.885737 3.906511 4.152236 16 H 2.718814 2.421362 3.284830 4.158382 4.592992 17 H 2.761747 2.914360 2.614020 4.195417 4.522845 18 H 3.440497 3.670114 3.864367 4.747266 4.805308 19 O 2.403350 2.870837 3.553520 3.030157 2.869604 20 H 2.624826 2.713806 3.869044 3.363191 3.445649 21 O 2.804487 3.498126 1.984296 2.400018 2.713686 22 O 2.475214 2.930630 1.183061 2.830008 3.388356 11 12 13 14 15 11 H 0.000000 12 C 2.148573 0.000000 13 H 2.459273 1.092480 0.000000 14 H 2.561657 1.089054 1.785011 0.000000 15 C 4.469687 4.888946 5.200158 5.833849 0.000000 16 H 4.494098 5.180201 5.301414 6.165063 1.092663 17 H 4.901527 4.863078 5.107413 5.857641 1.090181 18 H 5.301886 5.809366 6.212681 6.692260 1.089265 19 O 3.278008 4.488486 5.046171 5.130416 2.425270 20 H 3.371040 4.835457 5.214371 5.535996 2.530689 21 O 3.327643 1.410528 2.051980 2.003434 4.710713 22 O 3.735563 2.255666 2.427930 3.176491 3.915654 16 17 18 19 20 16 H 0.000000 17 H 1.764802 0.000000 18 H 1.770840 1.771410 0.000000 19 O 2.718448 3.371848 2.661462 0.000000 20 H 2.415647 3.550694 2.829186 0.958940 0.000000 21 O 5.220389 4.427818 5.568251 4.800045 5.295118 22 O 4.358509 3.415731 4.843770 4.667124 5.037605 21 22 21 O 0.000000 22 O 1.389466 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.160572 -0.476513 1.455249 2 1 0 -0.548035 -1.377256 1.464206 3 1 0 -0.659309 0.286108 2.047790 4 1 0 -2.119106 -0.690170 1.926226 5 6 0 -1.389151 -0.006480 0.025927 6 6 0 -0.082340 0.282240 -0.695106 7 1 0 -0.185743 0.331805 -1.780136 8 1 0 0.684428 -0.828516 -0.572581 9 6 0 0.878755 1.290475 -0.125558 10 1 0 0.605877 1.544966 0.896430 11 1 0 0.866263 2.215814 -0.706005 12 6 0 2.317556 0.743583 -0.120642 13 1 0 2.713064 0.649413 -1.134652 14 1 0 2.976779 1.372595 0.475853 15 6 0 -2.187385 -1.047811 -0.751677 16 1 0 -2.369960 -0.713263 -1.775717 17 1 0 -1.645173 -1.992383 -0.799467 18 1 0 -3.147969 -1.219864 -0.267760 19 8 0 -2.139468 1.210634 0.130970 20 1 0 -2.421437 1.472028 -0.747513 21 8 0 2.321864 -0.520545 0.505098 22 8 0 1.691248 -1.410619 -0.355546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6720570 1.0324655 0.9234003 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9397124868 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9245728981 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005653 -0.000079 -0.000565 Ang= -0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002473143 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000385284 -0.000016420 0.000156791 2 1 -0.000149480 0.000161248 0.000150649 3 1 -0.000042355 0.000038409 -0.000004996 4 1 -0.000059559 -0.000037450 -0.000032621 5 6 0.000259127 -0.000626093 0.000372591 6 6 0.001334391 -0.000250283 -0.000366553 7 1 -0.000264045 -0.000059598 0.000078264 8 1 -0.000004059 0.000100427 0.000060883 9 6 -0.000187214 -0.000157350 0.000674139 10 1 -0.000202532 0.000322948 -0.000048080 11 1 0.000268583 -0.000184304 -0.000386421 12 6 -0.000121272 0.000074089 -0.000018052 13 1 -0.000009792 0.000114721 -0.000045449 14 1 0.000025799 -0.000059635 0.000086291 15 6 -0.000186224 0.000233626 -0.000051528 16 1 -0.000050221 0.000012086 -0.000022532 17 1 0.000037145 -0.000004039 -0.000057101 18 1 0.000007880 -0.000044619 0.000042363 19 8 0.000041130 -0.000046198 -0.000118917 20 1 0.000088570 0.000010182 0.000135072 21 8 -0.000098854 -0.000304876 -0.000553148 22 8 -0.000301736 0.000723129 -0.000051646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334391 RMS 0.000276897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749591 RMS 0.000394435 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21331 0.00114 0.00148 0.00307 0.00330 Eigenvalues --- 0.00486 0.01183 0.02313 0.03032 0.03812 Eigenvalues --- 0.04043 0.04281 0.04379 0.04443 0.04477 Eigenvalues --- 0.04573 0.04756 0.06493 0.06966 0.07459 Eigenvalues --- 0.07857 0.09176 0.09843 0.10376 0.11475 Eigenvalues --- 0.11983 0.12321 0.12783 0.12928 0.14143 Eigenvalues --- 0.14862 0.15683 0.17558 0.18483 0.18989 Eigenvalues --- 0.20821 0.22775 0.23361 0.25073 0.26713 Eigenvalues --- 0.27309 0.27606 0.29130 0.30933 0.31952 Eigenvalues --- 0.32415 0.32626 0.32979 0.33054 0.33234 Eigenvalues --- 0.33357 0.33467 0.33615 0.33891 0.34145 Eigenvalues --- 0.34675 0.47577 0.49584 0.67956 1.41185 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93975 0.14912 0.14317 0.11473 0.07362 D43 D28 A17 A23 D33 1 0.06280 -0.05935 -0.05761 -0.05743 0.05321 RFO step: Lambda0=4.070882179D-06 Lambda=-9.28667772D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353694 RMS(Int)= 0.00011235 Iteration 2 RMS(Cart)= 0.00017993 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05852 -0.00021 0.00000 -0.00053 -0.00053 2.05799 R2 2.05621 0.00001 0.00000 0.00018 0.00018 2.05639 R3 2.05820 0.00005 0.00000 0.00006 0.00006 2.05826 R4 2.87595 0.00014 0.00000 -0.00040 -0.00040 2.87555 R5 2.87276 0.00070 0.00000 0.00191 0.00191 2.87467 R6 2.88220 0.00000 0.00000 -0.00018 -0.00018 2.88202 R7 2.70922 -0.00010 0.00000 0.00112 0.00112 2.71034 R8 2.06183 -0.00006 0.00000 -0.00030 -0.00030 2.06153 R9 2.84379 -0.00006 0.00000 0.00029 0.00029 2.84408 R10 2.23566 0.00004 0.00000 -0.00666 -0.00666 2.22900 R11 2.05597 0.00011 0.00000 0.00022 0.00022 2.05619 R12 2.06433 0.00008 0.00000 0.00023 0.00023 2.06455 R13 2.90874 -0.00073 0.00000 0.00098 0.00098 2.90972 R14 2.06449 0.00002 0.00000 0.00008 0.00008 2.06457 R15 2.05801 0.00002 0.00000 0.00006 0.00006 2.05807 R16 2.66551 -0.00072 0.00000 -0.00079 -0.00079 2.66472 R17 2.06483 0.00003 0.00000 0.00002 0.00002 2.06486 R18 2.06014 0.00002 0.00000 0.00021 0.00021 2.06036 R19 2.05841 0.00002 0.00000 -0.00003 -0.00003 2.05838 R20 1.81213 -0.00015 0.00000 -0.00025 -0.00025 1.81189 R21 2.62571 -0.00043 0.00000 -0.00127 -0.00127 2.62444 A1 1.89233 -0.00006 0.00000 0.00005 0.00005 1.89238 A2 1.90616 -0.00008 0.00000 -0.00040 -0.00040 1.90576 A3 1.92576 0.00027 0.00000 0.00252 0.00252 1.92829 A4 1.88329 0.00004 0.00000 0.00054 0.00054 1.88383 A5 1.94354 -0.00006 0.00000 -0.00131 -0.00132 1.94222 A6 1.91190 -0.00012 0.00000 -0.00142 -0.00142 1.91048 A7 1.95519 0.00071 0.00000 0.00593 0.00593 1.96112 A8 1.92471 -0.00010 0.00000 0.00181 0.00180 1.92651 A9 1.84626 -0.00029 0.00000 -0.00354 -0.00353 1.84272 A10 1.91533 -0.00023 0.00000 0.00031 0.00029 1.91562 A11 1.90013 -0.00022 0.00000 -0.00319 -0.00318 1.89694 A12 1.92099 0.00013 0.00000 -0.00161 -0.00161 1.91937 A13 1.98104 -0.00039 0.00000 -0.00481 -0.00481 1.97623 A14 2.09064 0.00016 0.00000 -0.00177 -0.00178 2.08887 A15 1.98938 0.00016 0.00000 0.00242 0.00240 1.99178 A16 1.93056 0.00021 0.00000 0.00061 0.00059 1.93115 A17 1.93812 0.00065 0.00000 -0.00354 -0.00355 1.93457 A18 1.93922 -0.00151 0.00000 0.00161 0.00159 1.94081 A19 1.87352 -0.00015 0.00000 0.00106 0.00107 1.87459 A20 1.89078 0.00088 0.00000 0.00735 0.00735 1.89813 A21 1.88952 -0.00002 0.00000 -0.00700 -0.00700 1.88251 A22 1.94557 -0.00011 0.00000 -0.00330 -0.00330 1.94228 A23 1.94159 0.00070 0.00000 0.00054 0.00054 1.94213 A24 1.89937 -0.00139 0.00000 0.00459 0.00459 1.90396 A25 1.91667 -0.00013 0.00000 -0.00037 -0.00037 1.91631 A26 1.91070 0.00031 0.00000 -0.00032 -0.00032 1.91038 A27 1.84710 0.00064 0.00000 -0.00097 -0.00097 1.84613 A28 1.93502 0.00002 0.00000 -0.00022 -0.00022 1.93481 A29 1.93222 0.00000 0.00000 0.00014 0.00014 1.93237 A30 1.92078 0.00000 0.00000 0.00041 0.00041 1.92119 A31 1.88315 -0.00002 0.00000 -0.00020 -0.00020 1.88296 A32 1.89375 -0.00001 0.00000 -0.00014 -0.00014 1.89361 A33 1.89782 0.00000 0.00000 -0.00001 -0.00001 1.89780 A34 1.89461 0.00002 0.00000 0.00022 0.00022 1.89483 A35 1.87332 -0.00175 0.00000 0.00016 0.00016 1.87349 A36 1.75655 -0.00025 0.00000 -0.00071 -0.00071 1.75584 D1 -1.02291 -0.00007 0.00000 -0.00318 -0.00319 -1.02610 D2 1.11580 0.00005 0.00000 0.00264 0.00265 1.11844 D3 -3.09080 -0.00001 0.00000 -0.00037 -0.00037 -3.09117 D4 1.07938 0.00000 0.00000 -0.00229 -0.00230 1.07708 D5 -3.06510 0.00012 0.00000 0.00353 0.00354 -3.06156 D6 -0.98851 0.00006 0.00000 0.00052 0.00052 -0.98799 D7 -3.12196 -0.00007 0.00000 -0.00337 -0.00337 -3.12534 D8 -0.98326 0.00006 0.00000 0.00246 0.00246 -0.98079 D9 1.09333 -0.00001 0.00000 -0.00056 -0.00055 1.09278 D10 2.84376 0.00010 0.00000 0.00317 0.00317 2.84693 D11 -1.00586 0.00006 0.00000 -0.00160 -0.00159 -1.00745 D12 0.69974 -0.00010 0.00000 -0.00345 -0.00346 0.69628 D13 3.13329 -0.00013 0.00000 -0.00822 -0.00822 3.12507 D14 -1.40374 0.00002 0.00000 0.00031 0.00030 -1.40344 D15 1.02982 -0.00002 0.00000 -0.00447 -0.00446 1.02536 D16 3.12686 -0.00037 0.00000 -0.01531 -0.01531 3.11155 D17 -1.06687 -0.00037 0.00000 -0.01561 -0.01561 -1.08248 D18 1.03163 -0.00038 0.00000 -0.01527 -0.01527 1.01637 D19 -0.99438 0.00030 0.00000 -0.00636 -0.00637 -1.00074 D20 1.09507 0.00030 0.00000 -0.00666 -0.00666 1.08841 D21 -3.08961 0.00029 0.00000 -0.00632 -0.00632 -3.09593 D22 1.09641 -0.00003 0.00000 -0.01111 -0.01111 1.08530 D23 -3.09733 -0.00004 0.00000 -0.01141 -0.01140 -3.10873 D24 -0.99882 -0.00004 0.00000 -0.01106 -0.01106 -1.00988 D25 -2.99264 0.00022 0.00000 -0.00935 -0.00935 -3.00199 D26 1.18639 -0.00033 0.00000 -0.01268 -0.01268 1.17371 D27 -0.91359 0.00000 0.00000 -0.01009 -0.01009 -0.92368 D28 0.22644 0.00026 0.00000 -0.02422 -0.02421 0.20223 D29 -1.85186 -0.00010 0.00000 -0.02365 -0.02365 -1.87551 D30 2.32714 0.00051 0.00000 -0.01348 -0.01347 2.31367 D31 2.65685 0.00001 0.00000 -0.03175 -0.03175 2.62510 D32 0.57855 -0.00035 0.00000 -0.03119 -0.03119 0.54736 D33 -1.52563 0.00026 0.00000 -0.02101 -0.02101 -1.54665 D34 1.20607 -0.00008 0.00000 0.02603 0.02602 1.23209 D35 -2.93136 0.00019 0.00000 0.02358 0.02357 -2.90778 D36 -0.90297 0.00053 0.00000 0.02548 0.02547 -0.87750 D37 -2.95304 -0.00019 0.00000 0.03264 0.03265 -2.92039 D38 -0.80728 0.00008 0.00000 0.03019 0.03020 -0.77708 D39 1.22110 0.00041 0.00000 0.03209 0.03210 1.25321 D40 -0.92658 0.00009 0.00000 0.03407 0.03406 -0.89252 D41 1.21918 0.00035 0.00000 0.03162 0.03161 1.25079 D42 -3.03562 0.00069 0.00000 0.03352 0.03351 -3.00211 D43 1.23848 -0.00088 0.00000 -0.00741 -0.00741 1.23107 D44 -0.89185 -0.00006 0.00000 -0.00605 -0.00605 -0.89790 D45 -2.95653 -0.00042 0.00000 -0.00492 -0.00492 -2.96145 D46 -0.90435 -0.00002 0.00000 -0.01168 -0.01168 -0.91603 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.052578 0.001800 NO RMS Displacement 0.013557 0.001200 NO Predicted change in Energy=-4.505663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212426 -0.390321 1.472939 2 1 0 -0.602841 -1.288866 1.556803 3 1 0 -0.725300 0.408832 2.028120 4 1 0 -2.183893 -0.572717 1.930440 5 6 0 -1.403361 -0.010871 0.011753 6 6 0 -0.081645 0.237286 -0.699275 7 1 0 -0.168244 0.220640 -1.786617 8 1 0 0.683854 -0.860435 -0.500121 9 6 0 0.862326 1.284902 -0.173432 10 1 0 0.552025 1.619950 0.814189 11 1 0 0.874322 2.160464 -0.826758 12 6 0 2.300861 0.743309 -0.083154 13 1 0 2.734989 0.603426 -1.075915 14 1 0 2.935184 1.403037 0.507185 15 6 0 -2.187062 -1.095091 -0.720509 16 1 0 -2.354989 -0.816417 -1.763620 17 1 0 -1.641655 -2.039102 -0.709755 18 1 0 -3.154457 -1.244473 -0.242713 19 8 0 -2.154018 1.211170 0.026018 20 1 0 -2.407432 1.424296 -0.873800 21 8 0 2.287426 -0.489329 0.601558 22 8 0 1.687192 -1.421173 -0.235185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089041 0.000000 3 H 1.088193 1.766158 0.000000 4 H 1.089185 1.775443 1.760816 0.000000 5 C 1.521678 2.159000 2.168329 2.146220 0.000000 6 C 2.528057 2.773206 2.807562 3.462796 1.521209 7 H 3.476823 3.694042 3.859786 4.302182 2.193912 8 H 2.776662 2.463753 3.160500 3.770197 2.310897 9 C 3.133928 3.429972 2.852172 4.142037 2.616612 10 H 2.754711 3.216583 2.138223 3.679545 2.669647 11 H 4.018660 4.445363 3.711784 4.942176 3.256629 12 C 4.006212 3.905213 3.704998 5.089156 3.781410 13 H 4.802736 4.653288 4.652580 5.883611 4.322768 14 H 4.620767 4.567895 4.086666 5.668705 4.589942 15 C 2.501565 2.780909 3.457382 2.701928 1.525099 16 H 3.458659 3.783972 4.305162 3.706042 2.169436 17 H 2.768911 2.603704 3.785240 3.068377 2.165890 18 H 2.728465 3.122654 3.713610 2.473023 2.157050 19 O 2.354772 3.316569 2.587159 2.609591 1.434250 20 H 3.198134 4.065172 3.504551 3.449897 1.962668 21 O 3.608057 3.147284 3.452288 4.665359 3.768116 22 O 3.519677 2.910838 3.780421 4.516095 3.406090 6 7 8 9 10 6 C 0.000000 7 H 1.090913 0.000000 8 H 1.353012 1.884109 0.000000 9 C 1.505021 2.190227 2.177395 0.000000 10 H 2.145663 3.039910 2.810179 1.088090 0.000000 11 H 2.151450 2.402330 3.044471 1.092515 1.757481 12 C 2.512369 3.044906 2.315290 1.539759 2.152244 13 H 2.865194 3.013367 2.584875 2.187636 3.061233 14 H 3.451924 4.036194 3.347605 2.184935 2.412623 15 C 2.491678 2.635025 2.888909 3.906715 4.150825 16 H 2.722355 2.420304 3.291343 4.158768 4.586035 17 H 2.759653 2.904652 2.615568 4.196017 4.530265 18 H 3.441836 3.667106 3.866055 4.747323 4.802080 19 O 2.401922 2.865327 3.552730 3.023830 2.847979 20 H 2.617009 2.701108 3.862083 3.346829 3.412620 21 O 2.798684 3.498250 1.980621 2.404041 2.739688 22 O 2.468734 2.923206 1.179536 2.829674 3.411484 11 12 13 14 15 11 H 0.000000 12 C 2.143896 0.000000 13 H 2.438960 1.092524 0.000000 14 H 2.569097 1.089085 1.784843 0.000000 15 C 4.470123 4.891563 5.218990 5.829690 0.000000 16 H 4.490877 5.189765 5.328861 6.169965 1.092676 17 H 4.896956 4.865992 5.125625 5.854632 1.090294 18 H 5.307142 5.808376 6.228525 6.682469 1.089247 19 O 3.286218 4.480710 5.048366 5.115498 2.424301 20 H 3.363639 4.822540 5.211446 5.518254 2.533648 21 O 3.325410 1.410109 2.051425 2.002385 4.704875 22 O 3.720059 2.254925 2.429754 3.175651 3.918126 16 17 18 19 20 16 H 0.000000 17 H 1.764777 0.000000 18 H 1.770746 1.771478 0.000000 19 O 2.711882 3.371668 2.665197 0.000000 20 H 2.411498 3.550838 2.842295 0.958809 0.000000 21 O 5.220447 4.422557 5.558518 4.790550 5.280183 22 O 4.363608 3.418812 4.844878 4.663942 5.026974 21 22 21 O 0.000000 22 O 1.388795 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.165063 -0.466658 1.461108 2 1 0 -0.556458 -1.369496 1.483282 3 1 0 -0.663711 0.300593 2.047738 4 1 0 -2.126957 -0.671681 1.929135 5 6 0 -1.386389 -0.008787 0.026928 6 6 0 -0.079610 0.274922 -0.698272 7 1 0 -0.189718 0.316967 -1.782799 8 1 0 0.686776 -0.833286 -0.575097 9 6 0 0.878577 1.291042 -0.137496 10 1 0 0.590663 1.573009 0.873217 11 1 0 0.879040 2.200470 -0.742912 12 6 0 2.317125 0.742818 -0.107734 13 1 0 2.729299 0.655790 -1.115776 14 1 0 2.965988 1.368692 0.503301 15 6 0 -2.188908 -1.050635 -0.745369 16 1 0 -2.378501 -0.715933 -1.768095 17 1 0 -1.646178 -1.994825 -0.797232 18 1 0 -3.146196 -1.223791 -0.255394 19 8 0 -2.132961 1.212049 0.123174 20 1 0 -2.405118 1.473738 -0.758167 21 8 0 2.314850 -0.524855 0.509848 22 8 0 1.693945 -1.409251 -0.362547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6676595 1.0332485 0.9246134 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9626069577 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9474812438 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002145 0.000527 0.000417 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -462.002514402 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000033819 0.000020904 -0.000027774 2 1 0.000005136 -0.000019206 -0.000013246 3 1 -0.000000707 -0.000010959 0.000004786 4 1 0.000004917 0.000011475 0.000003739 5 6 -0.000029273 0.000090166 -0.000028328 6 6 -0.000101553 0.000000245 -0.000019460 7 1 -0.000005376 0.000031543 -0.000007045 8 1 -0.000115087 0.000041420 -0.000023510 9 6 0.000004862 0.000005904 0.000080577 10 1 0.000024120 -0.000006240 -0.000006043 11 1 0.000003030 -0.000004225 -0.000003557 12 6 0.000000586 -0.000017739 -0.000084073 13 1 0.000012611 0.000014484 0.000001593 14 1 -0.000014241 -0.000002235 0.000012569 15 6 0.000021131 -0.000019336 0.000015672 16 1 -0.000001986 0.000002162 0.000003443 17 1 0.000004803 0.000001537 -0.000002754 18 1 0.000001855 -0.000000348 0.000003019 19 8 -0.000022285 -0.000021442 -0.000002408 20 1 0.000003802 -0.000000576 -0.000004127 21 8 -0.000035060 -0.000008567 0.000003675 22 8 0.000204895 -0.000108970 0.000093251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204895 RMS 0.000042935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303175 RMS 0.000057679 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 --- -0.21328 0.00104 0.00150 0.00302 0.00326 Eigenvalues --- 0.00548 0.01282 0.02322 0.03032 0.03811 Eigenvalues --- 0.04102 0.04282 0.04380 0.04443 0.04478 Eigenvalues --- 0.04573 0.04757 0.06494 0.06967 0.07497 Eigenvalues --- 0.07858 0.09178 0.09844 0.10404 0.11477 Eigenvalues --- 0.11985 0.12324 0.12789 0.12931 0.14143 Eigenvalues --- 0.14866 0.15684 0.17560 0.18485 0.18996 Eigenvalues --- 0.20824 0.22778 0.23372 0.25074 0.26723 Eigenvalues --- 0.27312 0.27610 0.29136 0.30939 0.31952 Eigenvalues --- 0.32415 0.32627 0.32980 0.33054 0.33235 Eigenvalues --- 0.33359 0.33467 0.33615 0.33892 0.34144 Eigenvalues --- 0.34691 0.47591 0.49590 0.67996 1.41561 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93979 0.14872 0.14314 0.11467 0.07372 D43 D28 A23 A17 D33 1 0.06287 -0.05967 -0.05752 -0.05728 0.05307 RFO step: Lambda0=3.869134180D-10 Lambda=-9.25345004D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171476 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05799 0.00002 0.00000 0.00006 0.00006 2.05804 R2 2.05639 -0.00001 0.00000 -0.00004 -0.00004 2.05634 R3 2.05826 0.00000 0.00000 -0.00001 -0.00001 2.05825 R4 2.87555 -0.00003 0.00000 -0.00007 -0.00007 2.87549 R5 2.87467 -0.00005 0.00000 -0.00020 -0.00020 2.87447 R6 2.88202 -0.00001 0.00000 0.00004 0.00004 2.88206 R7 2.71034 -0.00001 0.00000 -0.00023 -0.00023 2.71011 R8 2.06153 0.00001 0.00000 0.00001 0.00001 2.06154 R9 2.84408 0.00002 0.00000 0.00009 0.00009 2.84417 R10 2.22900 0.00012 0.00000 0.00028 0.00028 2.22928 R11 2.05619 -0.00001 0.00000 -0.00008 -0.00008 2.05611 R12 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R13 2.90972 0.00008 0.00000 0.00008 0.00008 2.90980 R14 2.06457 0.00000 0.00000 -0.00003 -0.00003 2.06454 R15 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R16 2.66472 0.00010 0.00000 -0.00004 -0.00004 2.66468 R17 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R18 2.06036 0.00000 0.00000 -0.00001 -0.00001 2.06034 R19 2.05838 0.00000 0.00000 0.00000 0.00000 2.05837 R20 1.81189 0.00000 0.00000 0.00001 0.00001 1.81189 R21 2.62444 -0.00004 0.00000 -0.00006 -0.00006 2.62438 A1 1.89238 0.00000 0.00000 -0.00002 -0.00002 1.89236 A2 1.90576 0.00001 0.00000 0.00002 0.00002 1.90578 A3 1.92829 -0.00002 0.00000 -0.00031 -0.00031 1.92798 A4 1.88383 -0.00001 0.00000 -0.00009 -0.00009 1.88375 A5 1.94222 0.00002 0.00000 0.00042 0.00042 1.94264 A6 1.91048 0.00001 0.00000 -0.00002 -0.00002 1.91045 A7 1.96112 -0.00005 0.00000 -0.00043 -0.00043 1.96069 A8 1.92651 0.00001 0.00000 -0.00028 -0.00028 1.92622 A9 1.84272 0.00002 0.00000 0.00037 0.00037 1.84310 A10 1.91562 0.00001 0.00000 -0.00020 -0.00020 1.91542 A11 1.89694 0.00003 0.00000 0.00044 0.00044 1.89739 A12 1.91937 -0.00001 0.00000 0.00014 0.00014 1.91951 A13 1.97623 0.00001 0.00000 0.00017 0.00017 1.97640 A14 2.08887 0.00000 0.00000 0.00032 0.00032 2.08919 A15 1.99178 -0.00001 0.00000 -0.00013 -0.00013 1.99165 A16 1.93115 -0.00002 0.00000 0.00028 0.00028 1.93143 A17 1.93457 -0.00009 0.00000 -0.00020 -0.00020 1.93436 A18 1.94081 0.00022 0.00000 0.00024 0.00024 1.94105 A19 1.87459 0.00003 0.00000 0.00008 0.00008 1.87467 A20 1.89813 -0.00009 0.00000 -0.00034 -0.00034 1.89780 A21 1.88251 -0.00005 0.00000 -0.00008 -0.00008 1.88244 A22 1.94228 0.00000 0.00000 0.00036 0.00036 1.94263 A23 1.94213 -0.00011 0.00000 -0.00043 -0.00043 1.94170 A24 1.90396 0.00024 0.00000 -0.00004 -0.00004 1.90392 A25 1.91631 0.00002 0.00000 0.00001 0.00001 1.91632 A26 1.91038 -0.00004 0.00000 0.00035 0.00035 1.91073 A27 1.84613 -0.00011 0.00000 -0.00026 -0.00026 1.84587 A28 1.93481 0.00000 0.00000 -0.00006 -0.00006 1.93475 A29 1.93237 0.00000 0.00000 -0.00003 -0.00003 1.93234 A30 1.92119 0.00000 0.00000 0.00005 0.00005 1.92124 A31 1.88296 0.00000 0.00000 0.00002 0.00002 1.88298 A32 1.89361 0.00000 0.00000 -0.00005 -0.00005 1.89356 A33 1.89780 0.00000 0.00000 0.00006 0.00006 1.89786 A34 1.89483 -0.00001 0.00000 -0.00003 -0.00003 1.89480 A35 1.87349 0.00030 0.00000 0.00017 0.00017 1.87366 A36 1.75584 0.00003 0.00000 -0.00011 -0.00011 1.75574 D1 -1.02610 0.00001 0.00000 -0.00215 -0.00215 -1.02825 D2 1.11844 -0.00001 0.00000 -0.00292 -0.00292 1.11552 D3 -3.09117 -0.00001 0.00000 -0.00268 -0.00268 -3.09385 D4 1.07708 0.00001 0.00000 -0.00211 -0.00211 1.07498 D5 -3.06156 -0.00001 0.00000 -0.00288 -0.00288 -3.06444 D6 -0.98799 -0.00001 0.00000 -0.00264 -0.00264 -0.99063 D7 -3.12534 0.00001 0.00000 -0.00197 -0.00197 -3.12730 D8 -0.98079 -0.00001 0.00000 -0.00274 -0.00274 -0.98353 D9 1.09278 -0.00001 0.00000 -0.00250 -0.00250 1.09028 D10 2.84693 0.00000 0.00000 0.00147 0.00147 2.84840 D11 -1.00745 0.00000 0.00000 0.00189 0.00189 -1.00556 D12 0.69628 0.00002 0.00000 0.00228 0.00228 0.69856 D13 3.12507 0.00002 0.00000 0.00270 0.00270 3.12778 D14 -1.40344 0.00001 0.00000 0.00195 0.00195 -1.40148 D15 1.02536 0.00001 0.00000 0.00238 0.00238 1.02773 D16 3.11155 0.00002 0.00000 -0.00097 -0.00097 3.11058 D17 -1.08248 0.00002 0.00000 -0.00100 -0.00100 -1.08348 D18 1.01637 0.00002 0.00000 -0.00091 -0.00091 1.01546 D19 -1.00074 -0.00003 0.00000 -0.00185 -0.00185 -1.00260 D20 1.08841 -0.00003 0.00000 -0.00188 -0.00188 1.08653 D21 -3.09593 -0.00003 0.00000 -0.00179 -0.00179 -3.09772 D22 1.08530 0.00000 0.00000 -0.00134 -0.00134 1.08396 D23 -3.10873 0.00000 0.00000 -0.00137 -0.00137 -3.11010 D24 -1.00988 0.00000 0.00000 -0.00128 -0.00128 -1.01116 D25 -3.00199 -0.00002 0.00000 -0.00146 -0.00146 -3.00345 D26 1.17371 0.00002 0.00000 -0.00139 -0.00139 1.17232 D27 -0.92368 -0.00001 0.00000 -0.00150 -0.00150 -0.92519 D28 0.20223 -0.00003 0.00000 -0.00181 -0.00181 0.20043 D29 -1.87551 0.00000 0.00000 -0.00196 -0.00196 -1.87747 D30 2.31367 -0.00001 0.00000 -0.00188 -0.00188 2.31179 D31 2.62510 -0.00003 0.00000 -0.00127 -0.00127 2.62383 D32 0.54736 0.00001 0.00000 -0.00142 -0.00142 0.54594 D33 -1.54665 -0.00001 0.00000 -0.00135 -0.00134 -1.54799 D34 1.23209 0.00001 0.00000 0.00036 0.00036 1.23245 D35 -2.90778 -0.00004 0.00000 0.00032 0.00032 -2.90746 D36 -0.87750 -0.00010 0.00000 -0.00027 -0.00027 -0.87777 D37 -2.92039 0.00006 0.00000 0.00064 0.00064 -2.91975 D38 -0.77708 0.00001 0.00000 0.00060 0.00060 -0.77648 D39 1.25321 -0.00005 0.00000 0.00000 0.00000 1.25321 D40 -0.89252 0.00002 0.00000 0.00051 0.00051 -0.89201 D41 1.25079 -0.00003 0.00000 0.00048 0.00048 1.25127 D42 -3.00211 -0.00009 0.00000 -0.00012 -0.00012 -3.00223 D43 1.23107 0.00013 0.00000 0.00060 0.00060 1.23167 D44 -0.89790 0.00000 0.00000 -0.00003 -0.00003 -0.89793 D45 -2.96145 0.00005 0.00000 -0.00008 -0.00008 -2.96153 D46 -0.91603 -0.00003 0.00000 0.00048 0.00048 -0.91555 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005377 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-4.624791D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211505 -0.389434 1.472391 2 1 0 -0.602958 -1.288791 1.555460 3 1 0 -0.722711 0.409007 2.027084 4 1 0 -2.182639 -0.570580 1.931081 5 6 0 -1.403745 -0.010214 0.011352 6 6 0 -0.082481 0.238744 -0.700010 7 1 0 -0.169475 0.223485 -1.787347 8 1 0 0.683012 -0.860237 -0.501264 9 6 0 0.862400 1.285213 -0.173385 10 1 0 0.552268 1.620443 0.814181 11 1 0 0.875585 2.160817 -0.826632 12 6 0 2.300451 0.742334 -0.082414 13 1 0 2.735475 0.602528 -1.074779 14 1 0 2.934571 1.401495 0.508787 15 6 0 -2.186239 -1.095814 -0.720202 16 1 0 -2.356086 -0.817113 -1.762996 17 1 0 -1.638881 -2.038699 -0.710468 18 1 0 -3.152731 -1.247287 -0.241241 19 8 0 -2.155863 1.210786 0.025524 20 1 0 -2.408750 1.423989 -0.874427 21 8 0 2.285542 -0.490260 0.602302 22 8 0 1.685616 -1.421895 -0.234843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 H 1.088169 1.766151 0.000000 4 H 1.089180 1.775475 1.760738 0.000000 5 C 1.521643 2.158770 2.168578 2.146170 0.000000 6 C 2.527574 2.773338 2.806408 3.462415 1.521104 7 H 3.476692 3.694488 3.858805 4.302334 2.193937 8 H 2.775998 2.463228 3.159047 3.769902 2.310816 9 C 3.132747 3.429530 2.849978 4.140653 2.616806 10 H 2.753859 3.216782 2.136418 3.678011 2.670124 11 H 4.018113 4.445250 3.710402 4.941482 3.257444 12 C 4.004017 3.903573 3.701432 5.086847 3.781031 13 H 4.801116 4.651922 4.649522 5.882111 4.322994 14 H 4.617997 4.565881 4.082397 5.665495 4.589264 15 C 2.501308 2.778967 3.457453 2.702811 1.525122 16 H 3.458424 3.782603 4.305344 3.706355 2.169412 17 H 2.769042 2.601908 3.784814 3.070640 2.165886 18 H 2.727784 3.119487 3.713975 2.473459 2.157106 19 O 2.354981 3.316640 2.589018 2.608664 1.434128 20 H 3.198351 4.065023 3.505949 3.449682 1.962544 21 O 3.605074 3.144773 3.447937 4.662269 3.767029 22 O 3.517660 2.908689 3.777374 4.514351 3.405526 6 7 8 9 10 6 C 0.000000 7 H 1.090918 0.000000 8 H 1.353971 1.885523 0.000000 9 C 1.505069 2.190184 2.177761 0.000000 10 H 2.145874 3.039795 2.810918 1.088047 0.000000 11 H 2.151345 2.401745 3.044620 1.092514 1.757500 12 C 2.512647 3.045741 2.315120 1.539801 2.152000 13 H 2.865949 3.014989 2.584803 2.187917 3.061162 14 H 3.451924 4.036711 3.347409 2.184667 2.411756 15 C 2.491436 2.635657 2.887219 3.906725 4.151121 16 H 2.722876 2.421716 3.290888 4.159963 4.587161 17 H 2.758484 2.904531 2.612226 4.194432 4.529349 18 H 3.441685 3.667892 3.863980 4.747572 4.802584 19 O 2.402120 2.864787 3.553287 3.025726 2.850223 20 H 2.616630 2.699812 3.862115 3.348304 3.414325 21 O 2.799107 3.499566 1.980617 2.404024 2.739379 22 O 2.469872 2.925561 1.179684 2.830176 3.411854 11 12 13 14 15 11 H 0.000000 12 C 2.143874 0.000000 13 H 2.439063 1.092510 0.000000 14 H 2.568917 1.089091 1.784844 0.000000 15 C 4.471213 4.890394 5.218559 5.828350 0.000000 16 H 4.493166 5.190334 5.330386 6.170435 1.092676 17 H 4.896117 4.862811 5.122870 5.851322 1.090288 18 H 5.308972 5.806980 6.227967 6.680855 1.089245 19 O 3.289135 4.482169 5.050330 5.116877 2.424342 20 H 3.366312 4.823745 5.213251 5.519498 2.534306 21 O 3.325363 1.410088 2.051640 2.002179 4.702398 22 O 3.720509 2.255026 2.430223 3.175595 3.915759 16 17 18 19 20 16 H 0.000000 17 H 1.764786 0.000000 18 H 1.770714 1.771510 0.000000 19 O 2.711322 3.371662 2.665902 0.000000 20 H 2.411403 3.551026 2.844319 0.958811 0.000000 21 O 5.219788 4.418385 5.555130 4.790857 5.280289 22 O 4.363069 3.414520 4.841501 4.664307 5.027122 21 22 21 O 0.000000 22 O 1.388764 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.163094 -0.466019 1.460898 2 1 0 -0.555278 -1.369449 1.482066 3 1 0 -0.660137 0.300680 2.046832 4 1 0 -2.124430 -0.670144 1.930451 5 6 0 -1.386274 -0.008426 0.026954 6 6 0 -0.080246 0.276492 -0.698904 7 1 0 -0.191074 0.319908 -1.783309 8 1 0 0.686478 -0.832732 -0.576445 9 6 0 0.878735 1.291691 -0.137692 10 1 0 0.591203 1.573742 0.873060 11 1 0 0.879949 2.201165 -0.743038 12 6 0 2.316978 0.742562 -0.107727 13 1 0 2.729788 0.655723 -1.115510 14 1 0 2.965652 1.368002 0.503964 15 6 0 -2.187499 -1.051911 -0.744519 16 1 0 -2.379400 -0.717235 -1.766824 17 1 0 -1.642580 -1.994767 -0.797557 18 1 0 -3.143670 -1.227505 -0.253238 19 8 0 -2.134636 1.211160 0.123321 20 1 0 -2.406602 1.472869 -0.758077 21 8 0 2.313776 -0.525076 0.509875 22 8 0 1.693173 -1.409408 -0.362750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6673070 1.0336379 0.9248422 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9819770169 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9668468971 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000089 -0.000096 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002514683 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000009792 -0.000005313 0.000007587 2 1 -0.000000651 0.000006002 0.000004046 3 1 0.000000105 0.000004075 -0.000000936 4 1 -0.000001885 -0.000002930 -0.000000660 5 6 0.000008790 -0.000026211 0.000007892 6 6 0.000047567 -0.000019939 -0.000009147 7 1 -0.000000008 -0.000011729 0.000002085 8 1 -0.000014019 0.000024332 -0.000006199 9 6 -0.000008091 0.000000995 0.000002809 10 1 -0.000007415 -0.000001668 0.000002754 11 1 0.000007000 0.000002319 0.000002035 12 6 0.000001147 0.000006037 0.000004177 13 1 -0.000006842 -0.000009701 -0.000002823 14 1 0.000005396 0.000002782 -0.000008130 15 6 -0.000007717 0.000007073 -0.000004993 16 1 0.000001204 -0.000001031 -0.000001806 17 1 -0.000003500 -0.000001493 0.000002952 18 1 -0.000002199 0.000001948 -0.000000453 19 8 0.000004845 0.000012943 0.000005661 20 1 -0.000001605 0.000000185 -0.000000581 21 8 0.000002458 0.000009833 0.000008083 22 8 -0.000014787 0.000001491 -0.000014354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047567 RMS 0.000009772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115752 RMS 0.000022576 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 --- -0.21322 0.00047 0.00193 0.00305 0.00324 Eigenvalues --- 0.00595 0.01294 0.02327 0.03032 0.03804 Eigenvalues --- 0.04172 0.04287 0.04382 0.04443 0.04478 Eigenvalues --- 0.04574 0.04758 0.06494 0.06968 0.07541 Eigenvalues --- 0.07858 0.09180 0.09844 0.10436 0.11480 Eigenvalues --- 0.11989 0.12328 0.12796 0.12934 0.14143 Eigenvalues --- 0.14871 0.15685 0.17564 0.18485 0.19000 Eigenvalues --- 0.20834 0.22780 0.23380 0.25075 0.26733 Eigenvalues --- 0.27316 0.27612 0.29142 0.30942 0.31952 Eigenvalues --- 0.32415 0.32628 0.32981 0.33054 0.33235 Eigenvalues --- 0.33361 0.33467 0.33616 0.33892 0.34147 Eigenvalues --- 0.34706 0.47597 0.49594 0.68036 1.42103 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93963 0.14852 0.14323 0.11446 0.07384 D43 D33 A17 A23 D32 1 0.06195 0.05720 -0.05699 -0.05675 0.05618 RFO step: Lambda0=2.748794696D-08 Lambda=-1.90638890D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146525 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 3 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 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.05634 0.00000 0.00000 0.00001 0.00001 2.05635 R3 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R4 2.87549 0.00001 0.00000 0.00003 0.00003 2.87551 R5 2.87447 0.00002 0.00000 0.00001 0.00001 2.87448 R6 2.88206 0.00000 0.00000 -0.00002 -0.00002 2.88205 R7 2.71011 0.00001 0.00000 0.00005 0.00005 2.71016 R8 2.06154 0.00000 0.00000 0.00001 0.00001 2.06154 R9 2.84417 0.00000 0.00000 -0.00007 -0.00007 2.84410 R10 2.22928 0.00002 0.00000 -0.00006 -0.00006 2.22922 R11 2.05611 0.00000 0.00000 0.00001 0.00001 2.05612 R12 2.06455 0.00000 0.00000 0.00002 0.00002 2.06458 R13 2.90980 -0.00004 0.00000 -0.00014 -0.00014 2.90967 R14 2.06454 0.00000 0.00000 0.00002 0.00002 2.06456 R15 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R16 2.66468 -0.00004 0.00000 0.00004 0.00004 2.66472 R17 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R18 2.06034 0.00000 0.00000 0.00000 0.00000 2.06035 R19 2.05837 0.00000 0.00000 0.00000 0.00000 2.05838 R20 1.81189 0.00000 0.00000 0.00000 0.00000 1.81189 R21 2.62438 0.00001 0.00000 0.00005 0.00005 2.62443 A1 1.89236 0.00000 0.00000 0.00005 0.00005 1.89242 A2 1.90578 0.00000 0.00000 -0.00002 -0.00002 1.90575 A3 1.92798 0.00001 0.00000 0.00008 0.00008 1.92806 A4 1.88375 0.00000 0.00000 -0.00002 -0.00002 1.88372 A5 1.94264 0.00000 0.00000 -0.00017 -0.00017 1.94247 A6 1.91045 0.00000 0.00000 0.00008 0.00008 1.91053 A7 1.96069 0.00001 0.00000 0.00004 0.00004 1.96072 A8 1.92622 0.00000 0.00000 0.00007 0.00007 1.92629 A9 1.84310 -0.00001 0.00000 -0.00007 -0.00007 1.84303 A10 1.91542 0.00000 0.00000 0.00005 0.00005 1.91547 A11 1.89739 -0.00001 0.00000 -0.00009 -0.00009 1.89730 A12 1.91951 0.00000 0.00000 -0.00002 -0.00002 1.91949 A13 1.97640 0.00000 0.00000 0.00001 0.00001 1.97641 A14 2.08919 -0.00001 0.00000 0.00000 0.00000 2.08918 A15 1.99165 0.00001 0.00000 -0.00004 -0.00004 1.99161 A16 1.93143 0.00002 0.00000 0.00002 0.00002 1.93145 A17 1.93436 0.00004 0.00000 0.00008 0.00008 1.93445 A18 1.94105 -0.00009 0.00000 -0.00021 -0.00021 1.94083 A19 1.87467 -0.00001 0.00000 0.00001 0.00001 1.87468 A20 1.89780 0.00004 0.00000 0.00001 0.00001 1.89781 A21 1.88244 0.00001 0.00000 0.00009 0.00009 1.88252 A22 1.94263 0.00000 0.00000 -0.00002 -0.00002 1.94261 A23 1.94170 0.00004 0.00000 0.00011 0.00011 1.94181 A24 1.90392 -0.00011 0.00000 -0.00013 -0.00013 1.90379 A25 1.91632 -0.00001 0.00000 0.00001 0.00001 1.91633 A26 1.91073 0.00003 0.00000 -0.00004 -0.00004 1.91069 A27 1.84587 0.00004 0.00000 0.00007 0.00007 1.84594 A28 1.93475 0.00000 0.00000 0.00003 0.00003 1.93478 A29 1.93234 0.00000 0.00000 0.00000 0.00000 1.93234 A30 1.92124 0.00000 0.00000 -0.00003 -0.00003 1.92121 A31 1.88298 0.00000 0.00000 -0.00002 -0.00002 1.88296 A32 1.89356 0.00000 0.00000 0.00003 0.00003 1.89360 A33 1.89786 0.00000 0.00000 -0.00002 -0.00002 1.89785 A34 1.89480 0.00000 0.00000 0.00001 0.00001 1.89480 A35 1.87366 -0.00012 0.00000 -0.00001 -0.00001 1.87365 A36 1.75574 -0.00003 0.00000 0.00010 0.00010 1.75584 D1 -1.02825 0.00000 0.00000 0.00204 0.00204 -1.02621 D2 1.11552 0.00000 0.00000 0.00219 0.00219 1.11771 D3 -3.09385 0.00000 0.00000 0.00217 0.00217 -3.09169 D4 1.07498 0.00000 0.00000 0.00205 0.00205 1.07703 D5 -3.06444 0.00000 0.00000 0.00220 0.00220 -3.06223 D6 -0.99063 0.00000 0.00000 0.00218 0.00218 -0.98845 D7 -3.12730 0.00000 0.00000 0.00197 0.00197 -3.12533 D8 -0.98353 0.00000 0.00000 0.00212 0.00212 -0.98141 D9 1.09028 0.00000 0.00000 0.00210 0.00210 1.09237 D10 2.84840 0.00000 0.00000 -0.00043 -0.00043 2.84797 D11 -1.00556 0.00000 0.00000 -0.00048 -0.00048 -1.00605 D12 0.69856 -0.00001 0.00000 -0.00059 -0.00059 0.69797 D13 3.12778 -0.00001 0.00000 -0.00064 -0.00064 3.12714 D14 -1.40148 0.00000 0.00000 -0.00054 -0.00054 -1.40203 D15 1.02773 -0.00001 0.00000 -0.00059 -0.00059 1.02714 D16 3.11058 -0.00001 0.00000 0.00084 0.00084 3.11142 D17 -1.08348 -0.00001 0.00000 0.00084 0.00084 -1.08264 D18 1.01546 -0.00001 0.00000 0.00079 0.00079 1.01626 D19 -1.00260 0.00001 0.00000 0.00097 0.00097 -1.00162 D20 1.08653 0.00001 0.00000 0.00097 0.00097 1.08750 D21 -3.09772 0.00001 0.00000 0.00093 0.00093 -3.09679 D22 1.08396 0.00000 0.00000 0.00089 0.00089 1.08484 D23 -3.11010 0.00000 0.00000 0.00089 0.00089 -3.10922 D24 -1.01116 0.00000 0.00000 0.00084 0.00084 -1.01032 D25 -3.00345 0.00001 0.00000 0.00105 0.00105 -3.00240 D26 1.17232 0.00000 0.00000 0.00109 0.00109 1.17341 D27 -0.92519 0.00000 0.00000 0.00109 0.00109 -0.92410 D28 0.20043 0.00001 0.00000 0.00241 0.00241 0.20283 D29 -1.87747 0.00000 0.00000 0.00232 0.00232 -1.87515 D30 2.31179 0.00001 0.00000 0.00230 0.00230 2.31408 D31 2.62383 0.00001 0.00000 0.00238 0.00238 2.62621 D32 0.54594 -0.00001 0.00000 0.00229 0.00229 0.54823 D33 -1.54799 0.00001 0.00000 0.00227 0.00227 -1.54573 D34 1.23245 -0.00001 0.00000 -0.00149 -0.00149 1.23096 D35 -2.90746 0.00001 0.00000 -0.00141 -0.00141 -2.90888 D36 -0.87777 0.00002 0.00000 -0.00134 -0.00134 -0.87912 D37 -2.91975 -0.00003 0.00000 -0.00159 -0.00159 -2.92134 D38 -0.77648 0.00000 0.00000 -0.00151 -0.00151 -0.77799 D39 1.25321 0.00001 0.00000 -0.00144 -0.00144 1.25177 D40 -0.89201 -0.00001 0.00000 -0.00152 -0.00152 -0.89352 D41 1.25127 0.00001 0.00000 -0.00144 -0.00144 1.24983 D42 -3.00223 0.00002 0.00000 -0.00137 -0.00137 -3.00360 D43 1.23167 -0.00005 0.00000 0.00003 0.00003 1.23170 D44 -0.89793 0.00000 0.00000 0.00016 0.00016 -0.89777 D45 -2.96153 -0.00003 0.00000 0.00013 0.00013 -2.96139 D46 -0.91555 0.00002 0.00000 0.00030 0.00030 -0.91525 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005458 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-8.157546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212503 -0.389459 1.472674 2 1 0 -0.602580 -1.287831 1.556295 3 1 0 -0.725599 0.409781 2.027888 4 1 0 -2.183789 -0.572232 1.930401 5 6 0 -1.403830 -0.010262 0.011495 6 6 0 -0.082121 0.238236 -0.699220 7 1 0 -0.168477 0.222515 -1.786605 8 1 0 0.683519 -0.860570 -0.500084 9 6 0 0.862520 1.284851 -0.172554 10 1 0 0.553228 1.618844 0.815700 11 1 0 0.874459 2.161154 -0.824908 12 6 0 2.300883 0.742654 -0.083682 13 1 0 2.734361 0.602657 -1.076704 14 1 0 2.935738 1.402206 0.506292 15 6 0 -2.186451 -1.095490 -0.720458 16 1 0 -2.354885 -0.817137 -1.763574 17 1 0 -1.639938 -2.038855 -0.709683 18 1 0 -3.153595 -1.245901 -0.242479 19 8 0 -2.155427 1.211092 0.025284 20 1 0 -2.408602 1.423895 -0.874680 21 8 0 2.287393 -0.489778 0.601399 22 8 0 1.686552 -1.421854 -0.234641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089069 0.000000 3 H 1.088174 1.766189 0.000000 4 H 1.089182 1.775460 1.760730 0.000000 5 C 1.521657 2.158840 2.168473 2.146240 0.000000 6 C 2.527625 2.772563 2.807243 3.462480 1.521112 7 H 3.476694 3.693856 3.859510 4.302236 2.193957 8 H 2.776440 2.462782 3.160704 3.769861 2.311225 9 C 3.133019 3.428430 2.851283 4.141398 2.616779 10 H 2.753670 3.214519 2.136968 3.678944 2.670357 11 H 4.017451 4.443789 3.710248 4.941255 3.256565 12 C 4.005971 3.904163 3.705284 5.088982 3.781645 13 H 4.802224 4.652075 4.652636 5.883132 4.322553 14 H 4.620807 4.567111 4.087243 5.668867 4.590397 15 C 2.501376 2.780152 3.457360 2.702010 1.525113 16 H 3.458503 3.783339 4.305240 3.706036 2.169429 17 H 2.768735 2.602845 3.784988 3.068681 2.165880 18 H 2.728201 3.121702 3.713626 2.473006 2.157078 19 O 2.354954 3.316616 2.587843 2.609697 1.434153 20 H 3.198277 4.065072 3.505115 3.450151 1.962570 21 O 3.608109 3.146531 3.452854 4.665245 3.768693 22 O 3.519273 2.909560 3.780529 4.515396 3.406410 6 7 8 9 10 6 C 0.000000 7 H 1.090922 0.000000 8 H 1.353970 1.885234 0.000000 9 C 1.505034 2.190131 2.177648 0.000000 10 H 2.145864 3.040163 2.809939 1.088053 0.000000 11 H 2.151384 2.402270 3.045124 1.092526 1.757522 12 C 2.512376 3.044378 2.315078 1.539729 2.151952 13 H 2.864938 3.012463 2.584468 2.187845 3.061237 14 H 3.451892 4.035493 3.347453 2.184683 2.412265 15 C 2.491481 2.635531 2.887989 3.906718 4.151293 16 H 2.722520 2.421112 3.290926 4.159494 4.587350 17 H 2.758994 2.904953 2.613568 4.194977 4.529408 18 H 3.441690 3.667629 3.865008 4.747502 4.802816 19 O 2.402073 2.864995 3.553507 3.025324 2.850935 20 H 2.617076 2.700570 3.862682 3.348515 3.415820 21 O 2.799323 3.498746 1.980698 2.403867 2.738529 22 O 2.469805 2.924666 1.179650 2.830042 3.410789 11 12 13 14 15 11 H 0.000000 12 C 2.143885 0.000000 13 H 2.439579 1.092518 0.000000 14 H 2.568456 1.089090 1.784855 0.000000 15 C 4.470549 4.890851 5.217758 5.829256 0.000000 16 H 4.492212 5.189524 5.328041 6.169965 1.092677 17 H 4.896483 4.864025 5.123161 5.852889 1.090290 18 H 5.307774 5.807831 6.227449 6.682298 1.089246 19 O 3.287196 4.482188 5.049218 5.117408 2.424338 20 H 3.365192 4.823797 5.212035 5.519921 2.533858 21 O 3.325383 1.410108 2.051639 2.002248 4.704197 22 O 3.721001 2.255058 2.430147 3.175651 3.916974 16 17 18 19 20 16 H 0.000000 17 H 1.764776 0.000000 18 H 1.770737 1.771501 0.000000 19 O 2.711735 3.371656 2.665493 0.000000 20 H 2.411481 3.550874 2.842975 0.958811 0.000000 21 O 5.220249 4.420691 5.557716 4.792026 5.281413 22 O 4.363087 3.416415 4.843350 4.664844 5.027745 21 22 21 O 0.000000 22 O 1.388790 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.164679 -0.465855 1.461094 2 1 0 -0.555480 -1.368330 1.483127 3 1 0 -0.663722 0.301722 2.047603 4 1 0 -2.126292 -0.671466 1.929433 5 6 0 -1.386642 -0.008535 0.026859 6 6 0 -0.080003 0.275755 -0.698160 7 1 0 -0.189964 0.318517 -1.782683 8 1 0 0.686848 -0.833295 -0.574943 9 6 0 0.878622 1.291197 -0.136872 10 1 0 0.591727 1.572157 0.874371 11 1 0 0.878743 2.201213 -0.741425 12 6 0 2.317126 0.742862 -0.108567 13 1 0 2.728590 0.655688 -1.116879 14 1 0 2.966382 1.368865 0.501929 15 6 0 -2.187841 -1.051763 -0.744973 16 1 0 -2.378118 -0.717602 -1.767750 17 1 0 -1.643737 -1.995165 -0.796693 18 1 0 -3.144788 -1.226152 -0.254772 19 8 0 -2.134510 1.211444 0.122474 20 1 0 -2.406577 1.472597 -0.759057 21 8 0 2.315217 -0.524524 0.509603 22 8 0 1.693905 -1.409510 -0.361896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6677437 1.0331761 0.9244840 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9518908600 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9367635459 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000076 -0.000015 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002514743 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000001774 0.000001624 0.000002270 2 1 -0.000004067 -0.000000943 0.000001017 3 1 0.000002645 -0.000000484 -0.000000208 4 1 -0.000000792 0.000004005 0.000001286 5 6 0.000005193 -0.000009151 0.000004814 6 6 0.000021310 -0.000013707 -0.000005418 7 1 -0.000001972 0.000000586 0.000000539 8 1 -0.000012485 0.000016350 -0.000003972 9 6 -0.000002816 -0.000001463 0.000004827 10 1 -0.000001668 0.000000717 0.000000273 11 1 0.000003820 -0.000000913 -0.000000976 12 6 0.000000853 0.000000294 -0.000001286 13 1 -0.000001395 -0.000002600 -0.000001132 14 1 0.000001497 -0.000000259 -0.000001464 15 6 0.000001060 -0.000001194 -0.000000117 16 1 -0.000001255 0.000000465 -0.000000094 17 1 -0.000000856 -0.000000082 0.000000220 18 1 -0.000000572 0.000000171 0.000001018 19 8 -0.000003025 0.000001931 -0.000000494 20 1 0.000001266 0.000001411 -0.000001198 21 8 0.000002066 0.000005491 0.000004998 22 8 -0.000007035 -0.000002250 -0.000004901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021310 RMS 0.000004825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066253 RMS 0.000013102 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 --- -0.21256 0.00023 0.00135 0.00304 0.00324 Eigenvalues --- 0.00497 0.01307 0.02317 0.03032 0.03797 Eigenvalues --- 0.04187 0.04285 0.04383 0.04443 0.04478 Eigenvalues --- 0.04574 0.04756 0.06494 0.06969 0.07561 Eigenvalues --- 0.07857 0.09182 0.09843 0.10449 0.11480 Eigenvalues --- 0.11989 0.12331 0.12800 0.12934 0.14143 Eigenvalues --- 0.14874 0.15686 0.17566 0.18486 0.19000 Eigenvalues --- 0.20835 0.22781 0.23378 0.25074 0.26741 Eigenvalues --- 0.27321 0.27615 0.29140 0.30946 0.31952 Eigenvalues --- 0.32415 0.32629 0.32980 0.33054 0.33235 Eigenvalues --- 0.33361 0.33467 0.33615 0.33891 0.34141 Eigenvalues --- 0.34700 0.47599 0.49597 0.68076 1.42470 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.94000 -0.14732 -0.14458 -0.11540 -0.07401 D28 D43 A17 A23 D12 1 0.06442 -0.05998 0.05703 0.05599 0.05504 RFO step: Lambda0=1.166101629D-08 Lambda=-1.50078059D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300504 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 -0.00002 -0.00002 2.05802 R2 2.05635 0.00000 0.00000 0.00000 0.00000 2.05635 R3 2.05825 0.00000 0.00000 0.00000 0.00000 2.05826 R4 2.87551 0.00000 0.00000 -0.00001 -0.00001 2.87551 R5 2.87448 0.00001 0.00000 0.00004 0.00004 2.87453 R6 2.88205 0.00000 0.00000 0.00004 0.00004 2.88209 R7 2.71016 0.00000 0.00000 0.00012 0.00012 2.71028 R8 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R9 2.84410 0.00000 0.00000 -0.00013 -0.00013 2.84398 R10 2.22922 0.00002 0.00000 -0.00068 -0.00068 2.22853 R11 2.05612 0.00000 0.00000 0.00002 0.00002 2.05614 R12 2.06458 0.00000 0.00000 0.00005 0.00005 2.06462 R13 2.90967 -0.00002 0.00000 -0.00024 -0.00024 2.90943 R14 2.06456 0.00000 0.00000 0.00003 0.00003 2.06459 R15 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R16 2.66472 -0.00002 0.00000 0.00002 0.00002 2.66474 R17 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R18 2.06035 0.00000 0.00000 0.00001 0.00001 2.06036 R19 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R20 1.81189 0.00000 0.00000 0.00001 0.00001 1.81190 R21 2.62443 0.00000 0.00000 0.00033 0.00033 2.62476 A1 1.89242 0.00000 0.00000 -0.00010 -0.00010 1.89232 A2 1.90575 0.00000 0.00000 -0.00001 -0.00001 1.90574 A3 1.92806 0.00000 0.00000 -0.00002 -0.00002 1.92804 A4 1.88372 0.00000 0.00000 0.00008 0.00008 1.88380 A5 1.94247 0.00000 0.00000 0.00033 0.00033 1.94280 A6 1.91053 0.00000 0.00000 -0.00028 -0.00028 1.91025 A7 1.96072 0.00001 0.00000 0.00031 0.00031 1.96103 A8 1.92629 0.00000 0.00000 -0.00007 -0.00007 1.92622 A9 1.84303 0.00000 0.00000 -0.00014 -0.00014 1.84289 A10 1.91547 0.00000 0.00000 0.00004 0.00004 1.91551 A11 1.89730 0.00000 0.00000 -0.00009 -0.00009 1.89721 A12 1.91949 0.00000 0.00000 -0.00005 -0.00005 1.91944 A13 1.97641 0.00000 0.00000 0.00016 0.00016 1.97657 A14 2.08918 0.00000 0.00000 0.00014 0.00014 2.08932 A15 1.99161 0.00000 0.00000 0.00004 0.00004 1.99165 A16 1.93145 0.00001 0.00000 0.00007 0.00007 1.93152 A17 1.93445 0.00002 0.00000 0.00031 0.00031 1.93476 A18 1.94083 -0.00005 0.00000 -0.00054 -0.00054 1.94029 A19 1.87468 -0.00001 0.00000 0.00000 0.00000 1.87469 A20 1.89781 0.00002 0.00000 0.00012 0.00012 1.89793 A21 1.88252 0.00001 0.00000 0.00006 0.00006 1.88258 A22 1.94261 0.00000 0.00000 -0.00009 -0.00009 1.94252 A23 1.94181 0.00003 0.00000 0.00028 0.00028 1.94209 A24 1.90379 -0.00007 0.00000 -0.00037 -0.00037 1.90342 A25 1.91633 -0.00001 0.00000 0.00004 0.00004 1.91636 A26 1.91069 0.00002 0.00000 -0.00014 -0.00015 1.91055 A27 1.84594 0.00002 0.00000 0.00029 0.00029 1.84624 A28 1.93478 0.00000 0.00000 -0.00006 -0.00006 1.93471 A29 1.93234 0.00000 0.00000 0.00005 0.00005 1.93238 A30 1.92121 0.00000 0.00000 0.00006 0.00006 1.92127 A31 1.88296 0.00000 0.00000 0.00003 0.00003 1.88299 A32 1.89360 0.00000 0.00000 -0.00008 -0.00008 1.89351 A33 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A34 1.89480 0.00000 0.00000 -0.00002 -0.00002 1.89479 A35 1.87365 -0.00006 0.00000 -0.00019 -0.00019 1.87347 A36 1.75584 -0.00002 0.00000 0.00016 0.00016 1.75600 D1 -1.02621 0.00000 0.00000 -0.00595 -0.00595 -1.03215 D2 1.11771 0.00000 0.00000 -0.00573 -0.00573 1.11198 D3 -3.09169 0.00000 0.00000 -0.00592 -0.00592 -3.09760 D4 1.07703 0.00000 0.00000 -0.00586 -0.00586 1.07117 D5 -3.06223 0.00000 0.00000 -0.00565 -0.00565 -3.06788 D6 -0.98845 0.00000 0.00000 -0.00583 -0.00583 -0.99428 D7 -3.12533 0.00000 0.00000 -0.00574 -0.00574 -3.13107 D8 -0.98141 0.00000 0.00000 -0.00553 -0.00553 -0.98694 D9 1.09237 0.00000 0.00000 -0.00571 -0.00571 1.08666 D10 2.84797 0.00000 0.00000 -0.00185 -0.00185 2.84613 D11 -1.00605 0.00000 0.00000 -0.00138 -0.00138 -1.00743 D12 0.69797 0.00000 0.00000 -0.00200 -0.00200 0.69597 D13 3.12714 0.00000 0.00000 -0.00153 -0.00153 3.12560 D14 -1.40203 0.00000 0.00000 -0.00190 -0.00190 -1.40392 D15 1.02714 0.00000 0.00000 -0.00143 -0.00143 1.02571 D16 3.11142 0.00000 0.00000 -0.00233 -0.00233 3.10909 D17 -1.08264 0.00000 0.00000 -0.00231 -0.00231 -1.08495 D18 1.01626 0.00000 0.00000 -0.00223 -0.00223 1.01403 D19 -1.00162 0.00000 0.00000 -0.00196 -0.00196 -1.00358 D20 1.08750 0.00000 0.00000 -0.00194 -0.00194 1.08556 D21 -3.09679 0.00000 0.00000 -0.00186 -0.00186 -3.09864 D22 1.08484 0.00000 0.00000 -0.00208 -0.00208 1.08276 D23 -3.10922 0.00000 0.00000 -0.00206 -0.00206 -3.11128 D24 -1.01032 0.00000 0.00000 -0.00198 -0.00198 -1.01230 D25 -3.00240 0.00000 0.00000 -0.00270 -0.00270 -3.00510 D26 1.17341 0.00000 0.00000 -0.00294 -0.00294 1.17047 D27 -0.92410 0.00000 0.00000 -0.00290 -0.00290 -0.92700 D28 0.20283 0.00001 0.00000 0.00296 0.00296 0.20579 D29 -1.87515 -0.00001 0.00000 0.00271 0.00271 -1.87244 D30 2.31408 0.00000 0.00000 0.00279 0.00279 2.31687 D31 2.62621 0.00001 0.00000 0.00347 0.00347 2.62968 D32 0.54823 -0.00001 0.00000 0.00322 0.00322 0.55145 D33 -1.54573 0.00000 0.00000 0.00330 0.00330 -1.54242 D34 1.23096 -0.00001 0.00000 -0.00343 -0.00343 1.22753 D35 -2.90888 0.00001 0.00000 -0.00325 -0.00325 -2.91213 D36 -0.87912 0.00001 0.00000 -0.00295 -0.00295 -0.88207 D37 -2.92134 -0.00001 0.00000 -0.00362 -0.00362 -2.92496 D38 -0.77799 0.00000 0.00000 -0.00344 -0.00344 -0.78143 D39 1.25177 0.00000 0.00000 -0.00314 -0.00314 1.24863 D40 -0.89352 -0.00001 0.00000 -0.00352 -0.00352 -0.89705 D41 1.24983 0.00001 0.00000 -0.00334 -0.00334 1.24648 D42 -3.00360 0.00001 0.00000 -0.00304 -0.00304 -3.00664 D43 1.23170 -0.00003 0.00000 0.00044 0.00044 1.23214 D44 -0.89777 0.00000 0.00000 0.00088 0.00088 -0.89689 D45 -2.96139 -0.00002 0.00000 0.00075 0.00075 -2.96064 D46 -0.91525 0.00001 0.00000 0.00106 0.00106 -0.91419 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.012901 0.001800 NO RMS Displacement 0.003006 0.001200 NO Predicted change in Energy=-6.920925D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213954 -0.390521 1.472878 2 1 0 -0.609407 -1.292504 1.556505 3 1 0 -0.722009 0.405845 2.027778 4 1 0 -2.186179 -0.567387 1.930936 5 6 0 -1.403858 -0.010806 0.011652 6 6 0 -0.081652 0.237605 -0.698214 7 1 0 -0.166857 0.220445 -1.785668 8 1 0 0.684485 -0.860586 -0.497035 9 6 0 0.862218 1.284994 -0.171894 10 1 0 0.553842 1.617727 0.817082 11 1 0 0.872505 2.161964 -0.823422 12 6 0 2.301021 0.743919 -0.085500 13 1 0 2.731928 0.601906 -1.079372 14 1 0 2.937197 1.404942 0.501398 15 6 0 -2.186442 -1.095493 -0.721188 16 1 0 -2.355904 -0.815702 -1.763754 17 1 0 -1.639381 -2.038565 -0.712225 18 1 0 -3.153145 -1.247154 -0.242705 19 8 0 -2.155090 1.210849 0.025360 20 1 0 -2.405380 1.425393 -0.875006 21 8 0 2.289461 -0.487210 0.601980 22 8 0 1.687455 -1.421145 -0.231431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089056 0.000000 3 H 1.088174 1.766116 0.000000 4 H 1.089184 1.775445 1.760782 0.000000 5 C 1.521654 2.158814 2.168705 2.146034 0.000000 6 C 2.527903 2.775521 2.805244 3.462583 1.521133 7 H 3.476754 3.695266 3.858101 4.302498 2.194085 8 H 2.775894 2.465307 3.155432 3.771170 2.311291 9 C 3.134186 3.434609 2.849779 4.140765 2.616847 10 H 2.754675 3.220146 2.135940 3.677378 2.670847 11 H 4.017647 4.448985 3.708878 4.938765 3.255780 12 C 4.008808 3.913284 3.703910 5.091218 3.782218 13 H 4.803007 4.658450 4.650001 5.883620 4.320934 14 H 4.625961 4.579068 4.088743 5.672975 4.592270 15 C 2.501329 2.777362 3.457657 2.704192 1.525136 16 H 3.458413 3.781761 4.305520 3.706913 2.169404 17 H 2.769786 2.600883 3.784750 3.074029 2.165936 18 H 2.727179 3.116058 3.714555 2.474231 2.157141 19 O 2.354875 3.316673 2.590643 2.606590 1.434217 20 H 3.198374 4.065062 3.507045 3.448554 1.962619 21 O 3.611333 3.156431 3.449551 4.669466 3.770418 22 O 3.519237 2.913561 3.774577 4.517718 3.406518 6 7 8 9 10 6 C 0.000000 7 H 1.090922 0.000000 8 H 1.354054 1.885202 0.000000 9 C 1.504967 2.190098 2.177342 0.000000 10 H 2.145859 3.040743 2.808203 1.088063 0.000000 11 H 2.151569 2.403266 3.045929 1.092552 1.757554 12 C 2.511752 3.042206 2.314515 1.539604 2.151936 13 H 2.862556 3.007876 2.582638 2.187679 3.061452 14 H 3.451839 4.033467 3.347266 2.184776 2.413568 15 C 2.491550 2.635059 2.889230 3.906760 4.151746 16 H 2.723427 2.421984 3.294019 4.159717 4.587909 17 H 2.758200 2.902367 2.614249 4.194759 4.529623 18 H 3.441812 3.667765 3.865427 4.747623 4.803378 19 O 2.402064 2.865972 3.553439 3.024658 2.851436 20 H 2.615684 2.700406 3.862101 3.345336 3.414257 21 O 2.799649 3.497876 1.980704 2.403458 2.736677 22 O 2.469631 2.923858 1.179288 2.829797 3.408694 11 12 13 14 15 11 H 0.000000 12 C 2.143837 0.000000 13 H 2.440644 1.092534 0.000000 14 H 2.567329 1.089092 1.784891 0.000000 15 C 4.469747 4.891304 5.215345 5.830829 0.000000 16 H 4.491474 5.189980 5.325788 6.170825 1.092678 17 H 4.895547 4.864336 5.120081 5.854544 1.090294 18 H 5.307087 5.808357 6.225200 6.684277 1.089248 19 O 3.285024 4.481879 5.047196 5.118170 2.424362 20 H 3.360019 4.820573 5.206901 5.517067 2.535046 21 O 3.325305 1.410121 2.051559 2.002478 4.706856 22 O 3.721997 2.255052 2.429540 3.175793 3.918289 16 17 18 19 20 16 H 0.000000 17 H 1.764798 0.000000 18 H 1.770688 1.771514 0.000000 19 O 2.710750 3.371747 2.666412 0.000000 20 H 2.411395 3.551374 2.846307 0.958818 0.000000 21 O 5.223411 4.423759 5.559943 4.792696 5.280252 22 O 4.366157 3.417632 4.843739 4.664599 5.026754 21 22 21 O 0.000000 22 O 1.388963 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.166525 -0.468537 1.460363 2 1 0 -0.563197 -1.374966 1.481026 3 1 0 -0.660089 0.295092 2.047318 4 1 0 -2.129129 -0.668397 1.929158 5 6 0 -1.386917 -0.008589 0.026729 6 6 0 -0.079658 0.275866 -0.697153 7 1 0 -0.188527 0.318757 -1.781782 8 1 0 0.687146 -0.833267 -0.573467 9 6 0 0.878777 1.290803 -0.134811 10 1 0 0.593032 1.569214 0.877473 11 1 0 0.877716 2.202282 -0.737202 12 6 0 2.317376 0.742910 -0.109789 13 1 0 2.726128 0.654953 -1.119153 14 1 0 2.968270 1.369351 0.498512 15 6 0 -2.188713 -1.049725 -0.747350 16 1 0 -2.379890 -0.712635 -1.768999 17 1 0 -1.644612 -1.992956 -0.802223 18 1 0 -3.145271 -1.225554 -0.256900 19 8 0 -2.133755 1.211962 0.124017 20 1 0 -2.402860 1.476239 -0.757500 21 8 0 2.316812 -0.524167 0.509046 22 8 0 1.693848 -1.409605 -0.361088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6681622 1.0327991 0.9241758 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9280527701 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9129283769 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000555 0.000044 0.000125 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002514313 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000007864 0.000000715 -0.000009961 2 1 0.000015301 0.000005361 -0.000003211 3 1 -0.000008622 0.000004269 -0.000001836 4 1 0.000003397 -0.000010424 -0.000005295 5 6 -0.000021661 0.000037510 -0.000015254 6 6 -0.000066292 0.000033185 0.000041198 7 1 -0.000000609 0.000000442 -0.000001017 8 1 0.000036387 -0.000057167 0.000010408 9 6 0.000005134 0.000007662 -0.000018202 10 1 0.000011989 0.000011333 -0.000005301 11 1 -0.000013571 -0.000013135 -0.000014794 12 6 -0.000000450 -0.000012338 0.000000254 13 1 0.000014608 0.000024464 0.000003999 14 1 -0.000010856 -0.000010146 0.000018732 15 6 -0.000006689 0.000008281 -0.000000869 16 1 0.000005819 -0.000002134 0.000002830 17 1 -0.000001804 0.000001221 0.000004956 18 1 0.000000291 0.000004269 -0.000002167 19 8 0.000017986 -0.000006702 0.000000125 20 1 -0.000005398 -0.000005755 0.000004205 21 8 -0.000006136 -0.000036512 -0.000037772 22 8 0.000023313 0.000015604 0.000028971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066292 RMS 0.000018510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219830 RMS 0.000044185 Search for a saddle point. Step number 9 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 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21397 0.00140 0.00158 0.00308 0.00326 Eigenvalues --- 0.00554 0.01262 0.02325 0.03032 0.03796 Eigenvalues --- 0.04194 0.04285 0.04383 0.04443 0.04478 Eigenvalues --- 0.04575 0.04757 0.06494 0.06970 0.07574 Eigenvalues --- 0.07857 0.09182 0.09843 0.10454 0.11480 Eigenvalues --- 0.11989 0.12332 0.12802 0.12934 0.14143 Eigenvalues --- 0.14875 0.15687 0.17567 0.18486 0.19001 Eigenvalues --- 0.20837 0.22784 0.23388 0.25074 0.26746 Eigenvalues --- 0.27324 0.27617 0.29149 0.30951 0.31952 Eigenvalues --- 0.32416 0.32630 0.32981 0.33054 0.33235 Eigenvalues --- 0.33361 0.33468 0.33615 0.33892 0.34153 Eigenvalues --- 0.34717 0.47597 0.49602 0.68102 1.42701 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93972 0.14837 0.14435 0.11494 0.07425 D43 D33 D32 A17 A23 1 0.05963 0.05833 0.05766 -0.05682 -0.05598 RFO step: Lambda0=1.197467645D-07 Lambda=-9.87885177D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272009 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.00000 0.00000 0.00002 0.00002 2.05804 R2 2.05635 0.00000 0.00000 0.00000 0.00000 2.05635 R3 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R4 2.87551 -0.00002 0.00000 0.00000 0.00000 2.87551 R5 2.87453 -0.00003 0.00000 -0.00003 -0.00003 2.87449 R6 2.88209 -0.00001 0.00000 -0.00004 -0.00004 2.88205 R7 2.71028 -0.00002 0.00000 -0.00009 -0.00009 2.71019 R8 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06154 R9 2.84398 -0.00001 0.00000 0.00012 0.00012 2.84410 R10 2.22853 -0.00006 0.00000 0.00045 0.00045 2.22898 R11 2.05614 0.00000 0.00000 -0.00002 -0.00002 2.05613 R12 2.06462 0.00000 0.00000 -0.00005 -0.00005 2.06458 R13 2.90943 0.00008 0.00000 0.00024 0.00024 2.90967 R14 2.06459 0.00000 0.00000 -0.00003 -0.00003 2.06456 R15 2.05809 0.00000 0.00000 0.00000 0.00000 2.05808 R16 2.66474 0.00007 0.00000 -0.00004 -0.00004 2.66471 R17 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R18 2.06036 0.00000 0.00000 -0.00001 -0.00001 2.06035 R19 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R20 1.81190 0.00000 0.00000 -0.00001 -0.00001 1.81189 R21 2.62476 -0.00002 0.00000 -0.00026 -0.00026 2.62450 A1 1.89232 0.00000 0.00000 0.00007 0.00007 1.89239 A2 1.90574 0.00000 0.00000 0.00002 0.00002 1.90576 A3 1.92804 -0.00001 0.00000 0.00001 0.00001 1.92805 A4 1.88380 0.00000 0.00000 -0.00006 -0.00006 1.88375 A5 1.94280 0.00000 0.00000 -0.00026 -0.00026 1.94254 A6 1.91025 0.00000 0.00000 0.00022 0.00022 1.91047 A7 1.96103 -0.00002 0.00000 -0.00024 -0.00024 1.96079 A8 1.92622 0.00001 0.00000 0.00006 0.00006 1.92628 A9 1.84289 0.00001 0.00000 0.00012 0.00012 1.84301 A10 1.91551 0.00000 0.00000 -0.00002 -0.00002 1.91549 A11 1.89721 0.00001 0.00000 0.00005 0.00005 1.89726 A12 1.91944 -0.00001 0.00000 0.00004 0.00004 1.91948 A13 1.97657 0.00000 0.00000 -0.00014 -0.00014 1.97642 A14 2.08932 0.00000 0.00000 -0.00014 -0.00014 2.08918 A15 1.99165 0.00000 0.00000 0.00001 0.00001 1.99166 A16 1.93152 -0.00005 0.00000 -0.00006 -0.00006 1.93146 A17 1.93476 -0.00007 0.00000 -0.00031 -0.00031 1.93445 A18 1.94029 0.00018 0.00000 0.00052 0.00052 1.94081 A19 1.87469 0.00002 0.00000 0.00000 0.00000 1.87469 A20 1.89793 -0.00006 0.00000 -0.00006 -0.00006 1.89787 A21 1.88258 -0.00004 0.00000 -0.00010 -0.00010 1.88248 A22 1.94252 -0.00001 0.00000 0.00006 0.00006 1.94259 A23 1.94209 -0.00009 0.00000 -0.00027 -0.00027 1.94183 A24 1.90342 0.00022 0.00000 0.00037 0.00037 1.90380 A25 1.91636 0.00002 0.00000 -0.00003 -0.00003 1.91633 A26 1.91055 -0.00007 0.00000 0.00014 0.00014 1.91069 A27 1.84624 -0.00008 0.00000 -0.00028 -0.00028 1.84595 A28 1.93471 0.00000 0.00000 0.00006 0.00006 1.93477 A29 1.93238 0.00000 0.00000 -0.00003 -0.00003 1.93235 A30 1.92127 0.00000 0.00000 -0.00006 -0.00006 1.92122 A31 1.88299 0.00000 0.00000 -0.00002 -0.00002 1.88297 A32 1.89351 0.00000 0.00000 0.00007 0.00007 1.89358 A33 1.89786 0.00000 0.00000 -0.00001 -0.00001 1.89784 A34 1.89479 0.00000 0.00000 0.00001 0.00001 1.89480 A35 1.87347 0.00021 0.00000 0.00016 0.00016 1.87363 A36 1.75600 0.00006 0.00000 -0.00016 -0.00016 1.75583 D1 -1.03215 0.00001 0.00000 0.00466 0.00466 -1.02749 D2 1.11198 0.00001 0.00000 0.00451 0.00451 1.11650 D3 -3.09760 0.00001 0.00000 0.00466 0.00466 -3.09294 D4 1.07117 0.00001 0.00000 0.00459 0.00459 1.07575 D5 -3.06788 0.00000 0.00000 0.00444 0.00444 -3.06345 D6 -0.99428 0.00000 0.00000 0.00458 0.00458 -0.98970 D7 -3.13107 0.00001 0.00000 0.00450 0.00450 -3.12657 D8 -0.98694 0.00001 0.00000 0.00435 0.00435 -0.98259 D9 1.08666 0.00001 0.00000 0.00449 0.00449 1.09116 D10 2.84613 0.00000 0.00000 0.00163 0.00163 2.84776 D11 -1.00743 0.00000 0.00000 0.00126 0.00126 -1.00617 D12 0.69597 0.00000 0.00000 0.00173 0.00173 0.69771 D13 3.12560 0.00000 0.00000 0.00136 0.00136 3.12697 D14 -1.40392 0.00000 0.00000 0.00167 0.00167 -1.40226 D15 1.02571 0.00000 0.00000 0.00129 0.00129 1.02700 D16 3.10909 0.00001 0.00000 0.00200 0.00200 3.11109 D17 -1.08495 0.00001 0.00000 0.00200 0.00200 -1.08295 D18 1.01403 0.00001 0.00000 0.00192 0.00192 1.01595 D19 -1.00358 -0.00001 0.00000 0.00173 0.00173 -1.00186 D20 1.08556 -0.00001 0.00000 0.00172 0.00172 1.08728 D21 -3.09864 -0.00001 0.00000 0.00164 0.00164 -3.09700 D22 1.08276 0.00000 0.00000 0.00180 0.00180 1.08456 D23 -3.11128 0.00000 0.00000 0.00179 0.00179 -3.10948 D24 -1.01230 0.00000 0.00000 0.00172 0.00172 -1.01058 D25 -3.00510 0.00000 0.00000 0.00224 0.00224 -3.00286 D26 1.17047 0.00001 0.00000 0.00243 0.00243 1.17290 D27 -0.92700 0.00001 0.00000 0.00240 0.00240 -0.92460 D28 0.20579 -0.00002 0.00000 -0.00326 -0.00326 0.20253 D29 -1.87244 0.00002 0.00000 -0.00303 -0.00303 -1.87546 D30 2.31687 0.00000 0.00000 -0.00303 -0.00303 2.31384 D31 2.62968 -0.00002 0.00000 -0.00369 -0.00369 2.62599 D32 0.55145 0.00002 0.00000 -0.00346 -0.00346 0.54799 D33 -1.54242 0.00000 0.00000 -0.00346 -0.00346 -1.54589 D34 1.22753 0.00004 0.00000 0.00345 0.00345 1.23097 D35 -2.91213 -0.00001 0.00000 0.00326 0.00326 -2.90887 D36 -0.88207 -0.00002 0.00000 0.00299 0.00299 -0.87908 D37 -2.92496 0.00006 0.00000 0.00366 0.00366 -2.92130 D38 -0.78143 0.00001 0.00000 0.00348 0.00348 -0.77795 D39 1.24863 0.00000 0.00000 0.00320 0.00320 1.25184 D40 -0.89705 0.00003 0.00000 0.00358 0.00358 -0.89347 D41 1.24648 -0.00001 0.00000 0.00339 0.00339 1.24987 D42 -3.00664 -0.00003 0.00000 0.00312 0.00312 -3.00352 D43 1.23214 0.00009 0.00000 -0.00045 -0.00045 1.23169 D44 -0.89689 0.00000 0.00000 -0.00085 -0.00085 -0.89774 D45 -2.96064 0.00006 0.00000 -0.00073 -0.00073 -2.96137 D46 -0.91419 -0.00003 0.00000 -0.00102 -0.00102 -0.91521 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011056 0.001800 NO RMS Displacement 0.002720 0.001200 NO Predicted change in Energy=-4.340691D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212424 -0.389661 1.472646 2 1 0 -0.603556 -1.288757 1.556141 3 1 0 -0.724389 0.409003 2.027694 4 1 0 -2.183809 -0.571249 1.930636 5 6 0 -1.403770 -0.010368 0.011499 6 6 0 -0.082119 0.238240 -0.699296 7 1 0 -0.168497 0.222378 -1.786674 8 1 0 0.683596 -0.860509 -0.499981 9 6 0 0.862436 1.284972 -0.172715 10 1 0 0.552986 1.619193 0.815415 11 1 0 0.874493 2.161122 -0.825271 12 6 0 2.300789 0.742788 -0.083577 13 1 0 2.734360 0.602629 -1.076537 14 1 0 2.935592 1.402433 0.506351 15 6 0 -2.186446 -1.095536 -0.720492 16 1 0 -2.355181 -0.816968 -1.763502 17 1 0 -1.639827 -2.038845 -0.710060 18 1 0 -3.153457 -1.246162 -0.242309 19 8 0 -2.155381 1.210995 0.025414 20 1 0 -2.408221 1.424090 -0.874577 21 8 0 2.287221 -0.489536 0.601683 22 8 0 1.686461 -1.421736 -0.234334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 H 1.088174 1.766168 0.000000 4 H 1.089182 1.775461 1.760744 0.000000 5 C 1.521653 2.158828 2.168519 2.146191 0.000000 6 C 2.527683 2.773195 2.806803 3.462501 1.521116 7 H 3.476714 3.694214 3.859177 4.302292 2.193967 8 H 2.776301 2.463290 3.159624 3.770090 2.311157 9 C 3.133153 3.429600 2.850813 4.141165 2.616778 10 H 2.753929 3.215966 2.136789 3.678560 2.670327 11 H 4.017728 4.444932 3.710223 4.941061 3.256691 12 C 4.005863 3.905262 3.704130 5.088749 3.781540 13 H 4.802091 4.652958 4.651525 5.882981 4.322465 14 H 4.620754 4.568384 4.086178 5.668534 4.590310 15 C 2.501366 2.779556 3.457424 2.702474 1.525117 16 H 3.458488 3.782963 4.305306 3.706266 2.169427 17 H 2.768878 2.602337 3.784876 3.069696 2.165892 18 H 2.728052 3.120614 3.713874 2.473341 2.157083 19 O 2.354941 3.316632 2.588447 2.609037 1.434169 20 H 3.198293 4.065064 3.505549 3.449777 1.962581 21 O 3.607779 3.147433 3.451184 4.665073 3.768466 22 O 3.518877 2.909925 3.778965 4.515464 3.406159 6 7 8 9 10 6 C 0.000000 7 H 1.090919 0.000000 8 H 1.353992 1.885281 0.000000 9 C 1.505031 2.190158 2.177653 0.000000 10 H 2.145865 3.040147 2.810026 1.088055 0.000000 11 H 2.151384 2.402260 3.045080 1.092527 1.757528 12 C 2.512356 3.044461 2.315009 1.539731 2.151996 13 H 2.864898 3.012551 2.584342 2.187827 3.061254 14 H 3.451885 4.035574 3.347402 2.184698 2.412326 15 C 2.491505 2.635481 2.888079 3.906732 4.151295 16 H 2.722648 2.421232 3.291284 4.159545 4.587279 17 H 2.758929 2.904658 2.613600 4.194975 4.529542 18 H 3.441715 3.667650 3.864984 4.747512 4.802786 19 O 2.402056 2.865088 3.553443 3.025218 2.850610 20 H 2.616814 2.700444 3.862518 3.348008 3.415097 21 O 2.799281 3.498803 1.980631 2.403869 2.738611 22 O 2.469733 2.924677 1.179526 2.830032 3.410863 11 12 13 14 15 11 H 0.000000 12 C 2.143853 0.000000 13 H 2.439496 1.092519 0.000000 14 H 2.568454 1.089092 1.784857 0.000000 15 C 4.470587 4.890846 5.217745 5.829260 0.000000 16 H 4.492226 5.189707 5.328284 6.170110 1.092677 17 H 4.896407 4.863993 5.123008 5.852907 1.090290 18 H 5.307900 5.807747 6.227387 6.682220 1.089246 19 O 3.287330 4.482025 5.049155 5.117221 2.424341 20 H 3.364797 4.823343 5.211691 5.519400 2.534057 21 O 3.325356 1.410102 2.051629 2.002254 4.704156 22 O 3.720937 2.255059 2.430114 3.175669 3.916907 16 17 18 19 20 16 H 0.000000 17 H 1.764782 0.000000 18 H 1.770729 1.771500 0.000000 19 O 2.711600 3.371673 2.665605 0.000000 20 H 2.411502 3.550974 2.843481 0.958812 0.000000 21 O 5.220461 4.420717 5.557498 4.791722 5.280955 22 O 4.363367 3.416333 4.843108 4.664599 5.027430 21 22 21 O 0.000000 22 O 1.388825 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.164545 -0.466295 1.460953 2 1 0 -0.556486 -1.369544 1.482609 3 1 0 -0.662360 0.300536 2.047386 4 1 0 -2.126241 -0.670755 1.929625 5 6 0 -1.386560 -0.008537 0.026870 6 6 0 -0.079992 0.275912 -0.698226 7 1 0 -0.190030 0.318787 -1.782734 8 1 0 0.686843 -0.833188 -0.575121 9 6 0 0.878666 1.291261 -0.136838 10 1 0 0.591691 1.572255 0.874375 11 1 0 0.878950 2.201273 -0.741398 12 6 0 2.317118 0.742789 -0.108466 13 1 0 2.728614 0.655641 -1.116769 14 1 0 2.966410 1.368692 0.502097 15 6 0 -2.187950 -1.051457 -0.745188 16 1 0 -2.378550 -0.716838 -1.767755 17 1 0 -1.643836 -1.994821 -0.797492 18 1 0 -3.144750 -1.226095 -0.254786 19 8 0 -2.134322 1.211491 0.122926 20 1 0 -2.406078 1.473159 -0.758550 21 8 0 2.315053 -0.524638 0.509605 22 8 0 1.693695 -1.409496 -0.362047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6676723 1.0332496 0.9245417 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9565921113 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9414646006 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000453 -0.000056 -0.000096 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -462.002514756 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000000162 0.000000111 0.000000215 2 1 -0.000000027 0.000000851 0.000000343 3 1 0.000000336 0.000000712 -0.000000326 4 1 0.000000032 0.000000842 0.000000090 5 6 -0.000001606 0.000001824 -0.000000117 6 6 -0.000001675 0.000002051 0.000001711 7 1 0.000000081 -0.000001194 -0.000000039 8 1 0.000002793 -0.000003704 -0.000000025 9 6 0.000000285 0.000000176 -0.000001942 10 1 0.000000422 -0.000000326 -0.000000548 11 1 0.000000338 -0.000000443 -0.000000516 12 6 0.000000356 -0.000001488 0.000000581 13 1 -0.000000028 -0.000001174 -0.000000387 14 1 0.000000339 -0.000000508 -0.000000970 15 6 -0.000000480 0.000000549 0.000000354 16 1 -0.000000412 0.000000202 0.000000521 17 1 -0.000000402 0.000000414 0.000000425 18 1 -0.000000131 0.000000713 0.000000578 19 8 0.000000740 -0.000000153 0.000000194 20 1 0.000000352 0.000000499 -0.000000308 21 8 0.000000215 -0.000000488 0.000000588 22 8 -0.000001367 0.000000534 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003704 RMS 0.000000940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008371 RMS 0.000001742 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21306 0.00104 0.00170 0.00306 0.00324 Eigenvalues --- 0.00536 0.01304 0.02324 0.03033 0.03793 Eigenvalues --- 0.04197 0.04287 0.04383 0.04443 0.04478 Eigenvalues --- 0.04575 0.04757 0.06494 0.06970 0.07586 Eigenvalues --- 0.07857 0.09183 0.09842 0.10463 0.11480 Eigenvalues --- 0.11989 0.12334 0.12804 0.12936 0.14143 Eigenvalues --- 0.14878 0.15688 0.17568 0.18486 0.19000 Eigenvalues --- 0.20837 0.22785 0.23380 0.25072 0.26753 Eigenvalues --- 0.27329 0.27620 0.29143 0.30954 0.31952 Eigenvalues --- 0.32415 0.32631 0.32979 0.33054 0.33235 Eigenvalues --- 0.33361 0.33468 0.33614 0.33891 0.34146 Eigenvalues --- 0.34701 0.47606 0.49604 0.68131 1.42951 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.94020 0.14729 0.14449 0.11494 0.07423 D43 D28 D12 A17 A23 1 0.05926 -0.05814 -0.05683 -0.05666 -0.05566 RFO step: Lambda0=3.133506232D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006553 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 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.05635 0.00000 0.00000 0.00000 0.00000 2.05635 R3 2.05826 0.00000 0.00000 0.00000 0.00000 2.05825 R4 2.87551 0.00000 0.00000 0.00000 0.00000 2.87551 R5 2.87449 0.00000 0.00000 0.00000 0.00000 2.87450 R6 2.88205 0.00000 0.00000 0.00000 0.00000 2.88205 R7 2.71019 0.00000 0.00000 -0.00001 -0.00001 2.71018 R8 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R9 2.84410 0.00000 0.00000 0.00000 0.00000 2.84410 R10 2.22898 0.00000 0.00000 0.00004 0.00004 2.22902 R11 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R12 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R13 2.90967 0.00000 0.00000 0.00000 0.00000 2.90967 R14 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R15 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R16 2.66471 0.00000 0.00000 0.00000 0.00000 2.66471 R17 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R18 2.06035 0.00000 0.00000 0.00000 0.00000 2.06035 R19 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R20 1.81189 0.00000 0.00000 0.00000 0.00000 1.81189 R21 2.62450 0.00000 0.00000 -0.00001 -0.00001 2.62449 A1 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A2 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A3 1.92805 0.00000 0.00000 0.00000 0.00000 1.92805 A4 1.88375 0.00000 0.00000 0.00001 0.00001 1.88375 A5 1.94254 0.00000 0.00000 0.00000 0.00000 1.94254 A6 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A7 1.96079 0.00000 0.00000 -0.00001 -0.00001 1.96078 A8 1.92628 0.00000 0.00000 0.00000 0.00000 1.92628 A9 1.84301 0.00000 0.00000 0.00000 0.00000 1.84301 A10 1.91549 0.00000 0.00000 -0.00001 -0.00001 1.91549 A11 1.89726 0.00000 0.00000 0.00001 0.00001 1.89727 A12 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A13 1.97642 0.00000 0.00000 0.00000 0.00000 1.97642 A14 2.08918 0.00000 0.00000 -0.00001 -0.00001 2.08917 A15 1.99166 0.00000 0.00000 -0.00001 -0.00001 1.99166 A16 1.93146 0.00000 0.00000 -0.00001 -0.00001 1.93145 A17 1.93445 0.00000 0.00000 0.00000 0.00000 1.93445 A18 1.94081 0.00001 0.00000 0.00000 0.00000 1.94082 A19 1.87469 0.00000 0.00000 0.00000 0.00000 1.87469 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89786 A21 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A22 1.94259 0.00000 0.00000 0.00000 0.00000 1.94258 A23 1.94183 0.00000 0.00000 0.00000 0.00000 1.94183 A24 1.90380 0.00001 0.00000 0.00000 0.00000 1.90380 A25 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A26 1.91069 0.00000 0.00000 0.00000 0.00000 1.91068 A27 1.84595 0.00000 0.00000 0.00001 0.00001 1.84596 A28 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A29 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A30 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A31 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A32 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A33 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A34 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A35 1.87363 0.00001 0.00000 0.00000 0.00000 1.87362 A36 1.75583 0.00000 0.00000 0.00001 0.00001 1.75584 D1 -1.02749 0.00000 0.00000 -0.00001 -0.00001 -1.02750 D2 1.11650 0.00000 0.00000 -0.00003 -0.00003 1.11647 D3 -3.09294 0.00000 0.00000 -0.00002 -0.00002 -3.09296 D4 1.07575 0.00000 0.00000 -0.00002 -0.00002 1.07573 D5 -3.06345 0.00000 0.00000 -0.00003 -0.00003 -3.06348 D6 -0.98970 0.00000 0.00000 -0.00003 -0.00003 -0.98973 D7 -3.12657 0.00000 0.00000 -0.00002 -0.00002 -3.12659 D8 -0.98259 0.00000 0.00000 -0.00003 -0.00003 -0.98262 D9 1.09116 0.00000 0.00000 -0.00002 -0.00002 1.09113 D10 2.84776 0.00000 0.00000 -0.00008 -0.00008 2.84767 D11 -1.00617 0.00000 0.00000 -0.00011 -0.00011 -1.00628 D12 0.69771 0.00000 0.00000 -0.00007 -0.00007 0.69763 D13 3.12697 0.00000 0.00000 -0.00010 -0.00010 3.12687 D14 -1.40226 0.00000 0.00000 -0.00008 -0.00008 -1.40234 D15 1.02700 0.00000 0.00000 -0.00011 -0.00011 1.02689 D16 3.11109 0.00000 0.00000 -0.00005 -0.00005 3.11104 D17 -1.08295 0.00000 0.00000 -0.00006 -0.00006 -1.08301 D18 1.01595 0.00000 0.00000 -0.00005 -0.00005 1.01590 D19 -1.00186 0.00000 0.00000 -0.00007 -0.00007 -1.00193 D20 1.08728 0.00000 0.00000 -0.00008 -0.00008 1.08720 D21 -3.09700 0.00000 0.00000 -0.00007 -0.00007 -3.09707 D22 1.08456 0.00000 0.00000 -0.00006 -0.00006 1.08450 D23 -3.10948 0.00000 0.00000 -0.00006 -0.00006 -3.10955 D24 -1.01058 0.00000 0.00000 -0.00006 -0.00006 -1.01064 D25 -3.00286 0.00000 0.00000 -0.00003 -0.00003 -3.00289 D26 1.17290 0.00000 0.00000 -0.00002 -0.00002 1.17288 D27 -0.92460 0.00000 0.00000 -0.00002 -0.00002 -0.92462 D28 0.20253 0.00000 0.00000 0.00003 0.00003 0.20256 D29 -1.87546 0.00000 0.00000 0.00003 0.00003 -1.87543 D30 2.31384 0.00000 0.00000 0.00003 0.00003 2.31387 D31 2.62599 0.00000 0.00000 0.00000 0.00000 2.62599 D32 0.54799 0.00000 0.00000 0.00001 0.00001 0.54800 D33 -1.54589 0.00000 0.00000 0.00000 0.00000 -1.54589 D34 1.23097 0.00000 0.00000 0.00001 0.00001 1.23099 D35 -2.90887 0.00000 0.00000 0.00001 0.00001 -2.90886 D36 -0.87908 0.00000 0.00000 0.00002 0.00002 -0.87906 D37 -2.92130 0.00000 0.00000 0.00001 0.00001 -2.92129 D38 -0.77795 0.00000 0.00000 0.00000 0.00000 -0.77795 D39 1.25184 0.00000 0.00000 0.00001 0.00001 1.25185 D40 -0.89347 0.00000 0.00000 0.00001 0.00001 -0.89346 D41 1.24987 0.00000 0.00000 0.00000 0.00000 1.24988 D42 -3.00352 0.00000 0.00000 0.00001 0.00001 -3.00351 D43 1.23169 0.00001 0.00000 0.00000 0.00000 1.23170 D44 -0.89774 0.00000 0.00000 0.00001 0.00001 -0.89774 D45 -2.96137 0.00000 0.00000 0.00001 0.00001 -2.96136 D46 -0.91521 0.00000 0.00000 -0.00002 -0.00002 -0.91523 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.376395D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5217 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5211 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4342 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,9) 1.505 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1795 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0881 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4101 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0927 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0903 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9588 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3888 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1919 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4693 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9308 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2994 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4618 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.3451 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.3679 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.5966 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.7496 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.7052 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.978 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.2407 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.7011 -DE/DX = 0.0 ! ! A15 A(7,6,9) 114.1138 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.6642 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.8359 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.2003 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.4119 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.7398 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.858 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.3019 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.2585 -DE/DX = 0.0 ! ! A24 A(9,12,21) 109.0795 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.7974 -DE/DX = 0.0 ! ! A26 A(13,12,21) 109.4742 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.7654 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.8542 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7156 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.0775 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8862 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4942 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7383 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.564 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.3509 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.6018 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.8708 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 63.9705 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.2127 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.6361 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.5225 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -56.7057 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.1395 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.2981 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.5187 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 163.1644 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -57.6492 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) 39.9756 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 179.162 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) -80.3435 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) 58.8429 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 178.2525 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -62.0487 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 58.2097 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -57.4023 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 62.2965 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -177.4451 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 62.1409 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -178.1603 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -57.902 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -172.0512 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 67.2022 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -52.9754 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 11.6041 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -107.4562 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 132.5733 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 150.458 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 31.3977 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -88.5729 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 70.5296 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -166.6659 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -50.3674 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -167.378 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -44.5734 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 71.725 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -51.192 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 71.6126 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -172.089 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 70.5708 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -51.4369 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -169.674 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) -52.4375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212424 -0.389661 1.472646 2 1 0 -0.603556 -1.288757 1.556141 3 1 0 -0.724389 0.409003 2.027694 4 1 0 -2.183809 -0.571249 1.930636 5 6 0 -1.403770 -0.010368 0.011499 6 6 0 -0.082119 0.238240 -0.699296 7 1 0 -0.168497 0.222378 -1.786674 8 1 0 0.683596 -0.860509 -0.499981 9 6 0 0.862436 1.284972 -0.172715 10 1 0 0.552986 1.619193 0.815415 11 1 0 0.874493 2.161122 -0.825271 12 6 0 2.300789 0.742788 -0.083577 13 1 0 2.734360 0.602629 -1.076537 14 1 0 2.935592 1.402433 0.506351 15 6 0 -2.186446 -1.095536 -0.720492 16 1 0 -2.355181 -0.816968 -1.763502 17 1 0 -1.639827 -2.038845 -0.710060 18 1 0 -3.153457 -1.246162 -0.242309 19 8 0 -2.155381 1.210995 0.025414 20 1 0 -2.408221 1.424090 -0.874577 21 8 0 2.287221 -0.489536 0.601683 22 8 0 1.686461 -1.421736 -0.234334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 H 1.088174 1.766168 0.000000 4 H 1.089182 1.775461 1.760744 0.000000 5 C 1.521653 2.158828 2.168519 2.146191 0.000000 6 C 2.527683 2.773195 2.806803 3.462501 1.521116 7 H 3.476714 3.694214 3.859177 4.302292 2.193967 8 H 2.776301 2.463290 3.159624 3.770090 2.311157 9 C 3.133153 3.429600 2.850813 4.141165 2.616778 10 H 2.753929 3.215966 2.136789 3.678560 2.670327 11 H 4.017728 4.444932 3.710223 4.941061 3.256691 12 C 4.005863 3.905262 3.704130 5.088749 3.781540 13 H 4.802091 4.652958 4.651525 5.882981 4.322465 14 H 4.620754 4.568384 4.086178 5.668534 4.590310 15 C 2.501366 2.779556 3.457424 2.702474 1.525117 16 H 3.458488 3.782963 4.305306 3.706266 2.169427 17 H 2.768878 2.602337 3.784876 3.069696 2.165892 18 H 2.728052 3.120614 3.713874 2.473341 2.157083 19 O 2.354941 3.316632 2.588447 2.609037 1.434169 20 H 3.198293 4.065064 3.505549 3.449777 1.962581 21 O 3.607779 3.147433 3.451184 4.665073 3.768466 22 O 3.518877 2.909925 3.778965 4.515464 3.406159 6 7 8 9 10 6 C 0.000000 7 H 1.090919 0.000000 8 H 1.353992 1.885281 0.000000 9 C 1.505031 2.190158 2.177653 0.000000 10 H 2.145865 3.040147 2.810026 1.088055 0.000000 11 H 2.151384 2.402260 3.045080 1.092527 1.757528 12 C 2.512356 3.044461 2.315009 1.539731 2.151996 13 H 2.864898 3.012551 2.584342 2.187827 3.061254 14 H 3.451885 4.035574 3.347402 2.184698 2.412326 15 C 2.491505 2.635481 2.888079 3.906732 4.151295 16 H 2.722648 2.421232 3.291284 4.159545 4.587279 17 H 2.758929 2.904658 2.613600 4.194975 4.529542 18 H 3.441715 3.667650 3.864984 4.747512 4.802786 19 O 2.402056 2.865088 3.553443 3.025218 2.850610 20 H 2.616814 2.700444 3.862518 3.348008 3.415097 21 O 2.799281 3.498803 1.980631 2.403869 2.738611 22 O 2.469733 2.924677 1.179526 2.830032 3.410863 11 12 13 14 15 11 H 0.000000 12 C 2.143853 0.000000 13 H 2.439496 1.092519 0.000000 14 H 2.568454 1.089092 1.784857 0.000000 15 C 4.470587 4.890846 5.217745 5.829260 0.000000 16 H 4.492226 5.189707 5.328284 6.170110 1.092677 17 H 4.896407 4.863993 5.123008 5.852907 1.090290 18 H 5.307900 5.807747 6.227387 6.682220 1.089246 19 O 3.287330 4.482025 5.049155 5.117221 2.424341 20 H 3.364797 4.823343 5.211691 5.519400 2.534057 21 O 3.325356 1.410102 2.051629 2.002254 4.704156 22 O 3.720937 2.255059 2.430114 3.175669 3.916907 16 17 18 19 20 16 H 0.000000 17 H 1.764782 0.000000 18 H 1.770729 1.771500 0.000000 19 O 2.711600 3.371673 2.665605 0.000000 20 H 2.411502 3.550974 2.843481 0.958812 0.000000 21 O 5.220461 4.420717 5.557498 4.791722 5.280955 22 O 4.363367 3.416333 4.843108 4.664599 5.027430 21 22 21 O 0.000000 22 O 1.388825 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.164545 -0.466295 1.460953 2 1 0 -0.556486 -1.369544 1.482609 3 1 0 -0.662360 0.300536 2.047386 4 1 0 -2.126241 -0.670755 1.929625 5 6 0 -1.386560 -0.008537 0.026870 6 6 0 -0.079992 0.275912 -0.698226 7 1 0 -0.190030 0.318787 -1.782734 8 1 0 0.686843 -0.833188 -0.575121 9 6 0 0.878666 1.291261 -0.136838 10 1 0 0.591691 1.572255 0.874375 11 1 0 0.878950 2.201273 -0.741398 12 6 0 2.317118 0.742789 -0.108466 13 1 0 2.728614 0.655641 -1.116769 14 1 0 2.966410 1.368692 0.502097 15 6 0 -2.187950 -1.051457 -0.745188 16 1 0 -2.378550 -0.716838 -1.767755 17 1 0 -1.643836 -1.994821 -0.797492 18 1 0 -3.144750 -1.226095 -0.254786 19 8 0 -2.134322 1.211491 0.122926 20 1 0 -2.406078 1.473159 -0.758550 21 8 0 2.315053 -0.524638 0.509605 22 8 0 1.693695 -1.409496 -0.362047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6676723 1.0332496 0.9245417 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32346 -19.30874 -19.26060 -10.35687 -10.34670 Alpha occ. eigenvalues -- -10.31092 -10.30094 -10.28215 -10.27268 -1.25026 Alpha occ. eigenvalues -- -1.13758 -0.99361 -0.92497 -0.87142 -0.79863 Alpha occ. eigenvalues -- -0.77649 -0.71727 -0.67742 -0.62985 -0.60562 Alpha occ. eigenvalues -- -0.58060 -0.56417 -0.54935 -0.54194 -0.51257 Alpha occ. eigenvalues -- -0.49919 -0.48513 -0.47680 -0.46492 -0.46351 Alpha occ. eigenvalues -- -0.45072 -0.43750 -0.42444 -0.41043 -0.37798 Alpha occ. eigenvalues -- -0.35302 -0.30282 Alpha virt. eigenvalues -- 0.02458 0.03297 0.03821 0.04224 0.05010 Alpha virt. eigenvalues -- 0.05358 0.05606 0.06227 0.06602 0.07432 Alpha virt. eigenvalues -- 0.07564 0.08347 0.08639 0.09805 0.10053 Alpha virt. eigenvalues -- 0.10895 0.11361 0.11960 0.12163 0.12499 Alpha virt. eigenvalues -- 0.12641 0.12959 0.13810 0.13949 0.14366 Alpha virt. eigenvalues -- 0.14823 0.15034 0.15275 0.15698 0.16064 Alpha virt. eigenvalues -- 0.17105 0.17864 0.18049 0.18234 0.19383 Alpha virt. eigenvalues -- 0.19885 0.20487 0.20658 0.21453 0.21646 Alpha virt. eigenvalues -- 0.22211 0.22935 0.23250 0.23745 0.24074 Alpha virt. eigenvalues -- 0.24383 0.24798 0.25670 0.25906 0.26414 Alpha virt. eigenvalues -- 0.26590 0.27008 0.27935 0.28195 0.28893 Alpha virt. eigenvalues -- 0.29260 0.29800 0.30464 0.30596 0.31138 Alpha virt. eigenvalues -- 0.31579 0.31927 0.32452 0.32545 0.33450 Alpha virt. eigenvalues -- 0.33621 0.34449 0.34899 0.35265 0.36009 Alpha virt. eigenvalues -- 0.36023 0.36891 0.37081 0.37472 0.38332 Alpha virt. eigenvalues -- 0.38824 0.38931 0.39464 0.39869 0.40024 Alpha virt. eigenvalues -- 0.40650 0.41209 0.41713 0.41991 0.42510 Alpha virt. eigenvalues -- 0.42820 0.43248 0.43474 0.43861 0.44323 Alpha virt. eigenvalues -- 0.44866 0.45744 0.46115 0.46533 0.47284 Alpha virt. eigenvalues -- 0.47735 0.48196 0.48658 0.49169 0.49667 Alpha virt. eigenvalues -- 0.49968 0.50485 0.50680 0.51285 0.51437 Alpha virt. eigenvalues -- 0.51798 0.52838 0.53504 0.53612 0.53945 Alpha virt. eigenvalues -- 0.54589 0.54987 0.55333 0.55541 0.56251 Alpha virt. eigenvalues -- 0.57147 0.57721 0.58022 0.58368 0.58912 Alpha virt. eigenvalues -- 0.59349 0.59868 0.60670 0.61143 0.61814 Alpha virt. eigenvalues -- 0.61840 0.63106 0.63280 0.64167 0.64908 Alpha virt. eigenvalues -- 0.65300 0.65780 0.66888 0.67037 0.67676 Alpha virt. eigenvalues -- 0.68528 0.69716 0.70046 0.70885 0.72299 Alpha virt. eigenvalues -- 0.72558 0.73825 0.74606 0.75054 0.75547 Alpha virt. eigenvalues -- 0.75978 0.76090 0.77071 0.77884 0.78404 Alpha virt. eigenvalues -- 0.79020 0.79835 0.80242 0.80892 0.81574 Alpha virt. eigenvalues -- 0.82400 0.82788 0.83508 0.83896 0.84623 Alpha virt. eigenvalues -- 0.85167 0.85954 0.86826 0.87153 0.87696 Alpha virt. eigenvalues -- 0.88304 0.89275 0.89724 0.90578 0.90829 Alpha virt. eigenvalues -- 0.91199 0.91769 0.92785 0.93493 0.94110 Alpha virt. eigenvalues -- 0.94752 0.95256 0.95530 0.95971 0.96875 Alpha virt. eigenvalues -- 0.97173 0.97379 0.98087 0.98655 0.99054 Alpha virt. eigenvalues -- 0.99788 1.00184 1.00580 1.01880 1.01984 Alpha virt. eigenvalues -- 1.03438 1.03780 1.04303 1.04700 1.05494 Alpha virt. eigenvalues -- 1.05769 1.06513 1.06716 1.07070 1.08386 Alpha virt. eigenvalues -- 1.08947 1.09674 1.10442 1.10949 1.11358 Alpha virt. eigenvalues -- 1.12213 1.12317 1.13092 1.13734 1.14479 Alpha virt. eigenvalues -- 1.15096 1.15840 1.16136 1.16309 1.17709 Alpha virt. eigenvalues -- 1.18157 1.19230 1.19340 1.20313 1.21978 Alpha virt. eigenvalues -- 1.22622 1.22927 1.24036 1.24867 1.25595 Alpha virt. eigenvalues -- 1.26005 1.26478 1.27066 1.27727 1.28913 Alpha virt. eigenvalues -- 1.29448 1.29915 1.31347 1.32089 1.32761 Alpha virt. eigenvalues -- 1.33163 1.33365 1.34255 1.35754 1.36184 Alpha virt. eigenvalues -- 1.36891 1.37514 1.38746 1.39455 1.39660 Alpha virt. eigenvalues -- 1.40912 1.41770 1.42327 1.42987 1.43477 Alpha virt. eigenvalues -- 1.44349 1.45260 1.45873 1.46374 1.46833 Alpha virt. eigenvalues -- 1.47817 1.48510 1.49180 1.50248 1.50663 Alpha virt. eigenvalues -- 1.51665 1.51841 1.52308 1.53346 1.54183 Alpha virt. eigenvalues -- 1.55315 1.55683 1.55967 1.56372 1.57431 Alpha virt. eigenvalues -- 1.57860 1.58545 1.59484 1.60024 1.60401 Alpha virt. eigenvalues -- 1.61683 1.62073 1.62727 1.63037 1.63602 Alpha virt. eigenvalues -- 1.64325 1.64981 1.65417 1.66608 1.66933 Alpha virt. eigenvalues -- 1.67469 1.68031 1.68859 1.69932 1.70406 Alpha virt. eigenvalues -- 1.71511 1.72080 1.72878 1.73866 1.74139 Alpha virt. eigenvalues -- 1.75592 1.76088 1.76324 1.77099 1.78681 Alpha virt. eigenvalues -- 1.79154 1.79246 1.81243 1.81498 1.82007 Alpha virt. eigenvalues -- 1.82467 1.83243 1.83808 1.84757 1.85288 Alpha virt. eigenvalues -- 1.85524 1.86621 1.87152 1.87786 1.88966 Alpha virt. eigenvalues -- 1.89384 1.90508 1.91385 1.92574 1.93673 Alpha virt. eigenvalues -- 1.94195 1.94830 1.95673 1.97437 1.98156 Alpha virt. eigenvalues -- 1.99280 2.00068 2.00421 2.02444 2.02976 Alpha virt. eigenvalues -- 2.03714 2.05300 2.05605 2.06745 2.07066 Alpha virt. eigenvalues -- 2.07142 2.09354 2.10220 2.11734 2.12630 Alpha virt. eigenvalues -- 2.13179 2.14189 2.15129 2.16649 2.17605 Alpha virt. eigenvalues -- 2.19509 2.20306 2.20908 2.22385 2.22485 Alpha virt. eigenvalues -- 2.23367 2.24925 2.26034 2.27083 2.27288 Alpha virt. eigenvalues -- 2.29094 2.30189 2.30612 2.31890 2.33426 Alpha virt. eigenvalues -- 2.34855 2.35653 2.35917 2.38969 2.40018 Alpha virt. eigenvalues -- 2.41133 2.41727 2.42591 2.43556 2.44821 Alpha virt. eigenvalues -- 2.46277 2.48256 2.48640 2.49563 2.52262 Alpha virt. eigenvalues -- 2.53316 2.54870 2.56216 2.58053 2.59919 Alpha virt. eigenvalues -- 2.61138 2.63067 2.64076 2.66309 2.66607 Alpha virt. eigenvalues -- 2.68446 2.69432 2.72520 2.76509 2.77644 Alpha virt. eigenvalues -- 2.79220 2.79925 2.81319 2.84008 2.86200 Alpha virt. eigenvalues -- 2.87682 2.88924 2.90736 2.91691 2.92661 Alpha virt. eigenvalues -- 2.94468 2.95490 2.97527 3.00677 3.03268 Alpha virt. eigenvalues -- 3.03857 3.05306 3.06751 3.09732 3.11363 Alpha virt. eigenvalues -- 3.13492 3.14776 3.16611 3.20440 3.21080 Alpha virt. eigenvalues -- 3.22881 3.25062 3.28393 3.29519 3.30479 Alpha virt. eigenvalues -- 3.31435 3.32103 3.33936 3.34770 3.37161 Alpha virt. eigenvalues -- 3.38253 3.39133 3.39986 3.42841 3.44065 Alpha virt. eigenvalues -- 3.46383 3.47822 3.48490 3.49842 3.50740 Alpha virt. eigenvalues -- 3.52164 3.52660 3.53331 3.54334 3.55272 Alpha virt. eigenvalues -- 3.56822 3.57390 3.57902 3.58250 3.58704 Alpha virt. eigenvalues -- 3.61451 3.62508 3.64659 3.65901 3.66887 Alpha virt. eigenvalues -- 3.67847 3.68226 3.69306 3.69568 3.70118 Alpha virt. eigenvalues -- 3.71889 3.72318 3.73088 3.74553 3.76195 Alpha virt. eigenvalues -- 3.77851 3.78651 3.79236 3.80276 3.80728 Alpha virt. eigenvalues -- 3.83083 3.83490 3.83897 3.86812 3.87340 Alpha virt. eigenvalues -- 3.88812 3.89741 3.90048 3.90893 3.92211 Alpha virt. eigenvalues -- 3.92901 3.94874 3.96312 3.97174 3.97503 Alpha virt. eigenvalues -- 3.99997 4.01278 4.02335 4.03540 4.04626 Alpha virt. eigenvalues -- 4.05025 4.05351 4.06905 4.08459 4.09469 Alpha virt. eigenvalues -- 4.10492 4.11589 4.11744 4.13326 4.15902 Alpha virt. eigenvalues -- 4.16358 4.18250 4.19279 4.21605 4.21835 Alpha virt. eigenvalues -- 4.23939 4.24679 4.25096 4.26294 4.26777 Alpha virt. eigenvalues -- 4.29252 4.30644 4.31561 4.32395 4.33276 Alpha virt. eigenvalues -- 4.34895 4.35957 4.39073 4.40276 4.41587 Alpha virt. eigenvalues -- 4.43387 4.44094 4.44685 4.46839 4.47579 Alpha virt. eigenvalues -- 4.48116 4.50914 4.51927 4.52895 4.54585 Alpha virt. eigenvalues -- 4.56514 4.57705 4.58837 4.60407 4.61204 Alpha virt. eigenvalues -- 4.62795 4.64194 4.64848 4.66891 4.67623 Alpha virt. eigenvalues -- 4.69873 4.70933 4.72021 4.73740 4.74575 Alpha virt. eigenvalues -- 4.76164 4.76953 4.78771 4.80347 4.80766 Alpha virt. eigenvalues -- 4.84219 4.84673 4.85495 4.87302 4.88066 Alpha virt. eigenvalues -- 4.89719 4.92020 4.92548 4.93979 4.97097 Alpha virt. eigenvalues -- 4.98045 5.00056 5.01079 5.02711 5.03039 Alpha virt. eigenvalues -- 5.04073 5.06133 5.06435 5.07068 5.09102 Alpha virt. eigenvalues -- 5.10729 5.12405 5.13698 5.14618 5.15293 Alpha virt. eigenvalues -- 5.17813 5.18988 5.19624 5.22269 5.23149 Alpha virt. eigenvalues -- 5.23611 5.25764 5.27627 5.28552 5.31066 Alpha virt. eigenvalues -- 5.31805 5.33546 5.35138 5.35923 5.37465 Alpha virt. eigenvalues -- 5.38729 5.39383 5.42121 5.43712 5.44431 Alpha virt. eigenvalues -- 5.45984 5.50403 5.51084 5.52534 5.54309 Alpha virt. eigenvalues -- 5.57104 5.58943 5.61016 5.61852 5.63373 Alpha virt. eigenvalues -- 5.65866 5.70639 5.74252 5.78159 5.79134 Alpha virt. eigenvalues -- 5.81521 5.84703 5.85804 5.87226 5.88924 Alpha virt. eigenvalues -- 5.89304 5.94671 5.98619 6.00666 6.02058 Alpha virt. eigenvalues -- 6.03300 6.06329 6.08604 6.09741 6.14566 Alpha virt. eigenvalues -- 6.16850 6.18588 6.29248 6.31453 6.40211 Alpha virt. eigenvalues -- 6.44073 6.47624 6.50781 6.53553 6.56690 Alpha virt. eigenvalues -- 6.58281 6.62022 6.64737 6.67590 6.68303 Alpha virt. eigenvalues -- 6.68979 6.71563 6.73118 6.74047 6.75287 Alpha virt. eigenvalues -- 6.79283 6.82834 6.91041 6.98440 7.00423 Alpha virt. eigenvalues -- 7.02706 7.04612 7.05946 7.07264 7.13764 Alpha virt. eigenvalues -- 7.16109 7.17558 7.23228 7.24284 7.35969 Alpha virt. eigenvalues -- 7.37313 7.41241 7.50982 7.52730 7.60264 Alpha virt. eigenvalues -- 7.68002 7.81871 7.94903 7.99784 8.07152 Alpha virt. eigenvalues -- 8.33593 8.42916 14.38352 14.70835 16.66351 Alpha virt. eigenvalues -- 17.34929 17.73620 18.06493 18.30119 18.78366 Alpha virt. eigenvalues -- 19.49957 Beta occ. eigenvalues -- -19.32125 -19.29829 -19.25933 -10.35711 -10.34618 Beta occ. eigenvalues -- -10.30364 -10.30103 -10.28213 -10.27261 -1.23726 Beta occ. eigenvalues -- -1.13432 -0.97499 -0.91521 -0.86822 -0.79824 Beta occ. eigenvalues -- -0.76491 -0.71036 -0.67044 -0.61498 -0.60179 Beta occ. eigenvalues -- -0.57452 -0.56032 -0.54216 -0.53818 -0.50652 Beta occ. eigenvalues -- -0.49115 -0.47012 -0.46650 -0.46132 -0.45534 Beta occ. eigenvalues -- -0.44776 -0.43387 -0.40863 -0.40176 -0.37078 Beta occ. eigenvalues -- -0.33502 Beta virt. eigenvalues -- -0.04498 0.02562 0.03435 0.03854 0.04343 Beta virt. eigenvalues -- 0.05043 0.05445 0.05745 0.06323 0.06676 Beta virt. eigenvalues -- 0.07490 0.07606 0.08500 0.08787 0.09897 Beta virt. eigenvalues -- 0.10224 0.10998 0.11444 0.12113 0.12231 Beta virt. eigenvalues -- 0.12612 0.12743 0.13018 0.13949 0.14069 Beta virt. eigenvalues -- 0.14435 0.15055 0.15206 0.15451 0.15865 Beta virt. eigenvalues -- 0.16206 0.17147 0.17946 0.18210 0.18307 Beta virt. eigenvalues -- 0.19573 0.19932 0.20590 0.20863 0.21572 Beta virt. eigenvalues -- 0.21728 0.22384 0.23041 0.23533 0.23908 Beta virt. eigenvalues -- 0.24423 0.24603 0.24986 0.25733 0.26032 Beta virt. eigenvalues -- 0.26585 0.26780 0.27154 0.28071 0.28358 Beta virt. eigenvalues -- 0.29117 0.29334 0.29912 0.30622 0.30679 Beta virt. eigenvalues -- 0.31289 0.31668 0.32092 0.32614 0.32804 Beta virt. eigenvalues -- 0.33677 0.33816 0.34543 0.34999 0.35345 Beta virt. eigenvalues -- 0.36101 0.36232 0.36996 0.37154 0.37540 Beta virt. eigenvalues -- 0.38635 0.38907 0.38999 0.39566 0.39946 Beta virt. eigenvalues -- 0.40149 0.40794 0.41379 0.41885 0.42248 Beta virt. eigenvalues -- 0.42611 0.42902 0.43452 0.43869 0.44022 Beta virt. eigenvalues -- 0.44431 0.44986 0.45817 0.46390 0.46736 Beta virt. eigenvalues -- 0.47358 0.47834 0.48463 0.48735 0.49286 Beta virt. eigenvalues -- 0.49728 0.50099 0.50572 0.50746 0.51362 Beta virt. eigenvalues -- 0.51587 0.51982 0.52936 0.53571 0.53671 Beta virt. eigenvalues -- 0.54041 0.54688 0.55166 0.55476 0.55679 Beta virt. eigenvalues -- 0.56502 0.57266 0.57844 0.58156 0.58475 Beta virt. eigenvalues -- 0.59160 0.59499 0.60017 0.60847 0.61262 Beta virt. eigenvalues -- 0.61929 0.61952 0.63199 0.63386 0.64279 Beta virt. eigenvalues -- 0.64985 0.65395 0.65980 0.66950 0.67214 Beta virt. eigenvalues -- 0.67752 0.68705 0.69806 0.70166 0.70958 Beta virt. eigenvalues -- 0.72461 0.72609 0.73884 0.74693 0.75134 Beta virt. eigenvalues -- 0.75589 0.76051 0.76351 0.77126 0.77983 Beta virt. eigenvalues -- 0.78465 0.79099 0.79872 0.80284 0.81008 Beta virt. eigenvalues -- 0.81692 0.82486 0.82895 0.83582 0.83982 Beta virt. eigenvalues -- 0.84759 0.85227 0.85991 0.86935 0.87257 Beta virt. eigenvalues -- 0.87788 0.88382 0.89341 0.89827 0.90624 Beta virt. eigenvalues -- 0.90945 0.91272 0.91876 0.92885 0.93575 Beta virt. eigenvalues -- 0.94210 0.94828 0.95394 0.95638 0.96140 Beta virt. eigenvalues -- 0.96970 0.97266 0.97504 0.98183 0.98734 Beta virt. eigenvalues -- 0.99166 0.99886 1.00258 1.00653 1.01992 Beta virt. eigenvalues -- 1.02089 1.03568 1.04112 1.04383 1.04876 Beta virt. eigenvalues -- 1.05561 1.05853 1.06578 1.06797 1.07244 Beta virt. eigenvalues -- 1.08574 1.08977 1.09730 1.10563 1.11054 Beta virt. eigenvalues -- 1.11445 1.12285 1.12478 1.13186 1.13806 Beta virt. eigenvalues -- 1.14533 1.15174 1.15913 1.16257 1.16446 Beta virt. eigenvalues -- 1.17750 1.18215 1.19298 1.19447 1.20389 Beta virt. eigenvalues -- 1.22044 1.22645 1.23012 1.24218 1.24922 Beta virt. eigenvalues -- 1.25700 1.26039 1.26555 1.27135 1.27816 Beta virt. eigenvalues -- 1.29018 1.29479 1.29988 1.31428 1.32162 Beta virt. eigenvalues -- 1.32853 1.33213 1.33484 1.34343 1.35877 Beta virt. eigenvalues -- 1.36305 1.36982 1.37612 1.38808 1.39542 Beta virt. eigenvalues -- 1.39735 1.41017 1.41804 1.42408 1.43085 Beta virt. eigenvalues -- 1.43511 1.44393 1.45306 1.46023 1.46420 Beta virt. eigenvalues -- 1.46929 1.47858 1.48565 1.49308 1.50305 Beta virt. eigenvalues -- 1.50770 1.51761 1.51901 1.52440 1.53431 Beta virt. eigenvalues -- 1.54323 1.55417 1.55793 1.56082 1.56593 Beta virt. eigenvalues -- 1.57516 1.57968 1.58752 1.59555 1.60133 Beta virt. eigenvalues -- 1.60537 1.61784 1.62112 1.62798 1.63091 Beta virt. eigenvalues -- 1.63674 1.64451 1.65073 1.65541 1.66721 Beta virt. eigenvalues -- 1.67078 1.67588 1.68136 1.68988 1.70060 Beta virt. eigenvalues -- 1.70624 1.71644 1.72436 1.72964 1.74073 Beta virt. eigenvalues -- 1.74326 1.75751 1.76224 1.76596 1.77367 Beta virt. eigenvalues -- 1.78797 1.79282 1.79376 1.81299 1.81641 Beta virt. eigenvalues -- 1.82144 1.82620 1.83430 1.84113 1.84969 Beta virt. eigenvalues -- 1.85529 1.85720 1.86787 1.87252 1.87904 Beta virt. eigenvalues -- 1.89080 1.89529 1.90648 1.91534 1.92656 Beta virt. eigenvalues -- 1.93844 1.94322 1.95007 1.95896 1.97603 Beta virt. eigenvalues -- 1.98300 1.99436 2.00363 2.00632 2.02607 Beta virt. eigenvalues -- 2.03230 2.03844 2.05443 2.05772 2.06888 Beta virt. eigenvalues -- 2.07207 2.07274 2.09473 2.10420 2.11928 Beta virt. eigenvalues -- 2.12802 2.13265 2.14541 2.15353 2.16816 Beta virt. eigenvalues -- 2.17786 2.19714 2.20374 2.21117 2.22579 Beta virt. eigenvalues -- 2.22774 2.23541 2.25067 2.26196 2.27235 Beta virt. eigenvalues -- 2.27476 2.29296 2.30489 2.30870 2.32117 Beta virt. eigenvalues -- 2.33652 2.35057 2.35791 2.36152 2.39189 Beta virt. eigenvalues -- 2.40236 2.41381 2.41988 2.42900 2.43795 Beta virt. eigenvalues -- 2.45089 2.46456 2.48606 2.48780 2.49858 Beta virt. eigenvalues -- 2.52486 2.53743 2.55258 2.56502 2.58299 Beta virt. eigenvalues -- 2.60540 2.61475 2.63296 2.64354 2.66540 Beta virt. eigenvalues -- 2.66800 2.68677 2.69714 2.72740 2.76727 Beta virt. eigenvalues -- 2.77884 2.79450 2.80168 2.81572 2.84232 Beta virt. eigenvalues -- 2.86393 2.87882 2.89273 2.90883 2.92051 Beta virt. eigenvalues -- 2.93015 2.94808 2.95996 2.97794 3.00856 Beta virt. eigenvalues -- 3.03561 3.04148 3.05549 3.07034 3.09962 Beta virt. eigenvalues -- 3.11638 3.13877 3.15079 3.17022 3.20732 Beta virt. eigenvalues -- 3.21478 3.23127 3.25434 3.28795 3.29653 Beta virt. eigenvalues -- 3.30738 3.31702 3.32349 3.34286 3.34895 Beta virt. eigenvalues -- 3.37386 3.38459 3.39485 3.40182 3.43074 Beta virt. eigenvalues -- 3.44283 3.46518 3.48140 3.48891 3.50035 Beta virt. eigenvalues -- 3.50948 3.52407 3.52913 3.53426 3.54694 Beta virt. eigenvalues -- 3.55532 3.56983 3.57543 3.58372 3.58409 Beta virt. eigenvalues -- 3.58900 3.61785 3.62651 3.64838 3.66014 Beta virt. eigenvalues -- 3.67226 3.68130 3.68549 3.69524 3.69866 Beta virt. eigenvalues -- 3.70293 3.72221 3.72551 3.73236 3.74826 Beta virt. eigenvalues -- 3.76499 3.78041 3.78952 3.79475 3.80527 Beta virt. eigenvalues -- 3.80883 3.83277 3.83660 3.84106 3.87007 Beta virt. eigenvalues -- 3.87524 3.89329 3.90186 3.90474 3.91157 Beta virt. eigenvalues -- 3.92486 3.93038 3.95279 3.96568 3.97292 Beta virt. eigenvalues -- 3.97828 4.00277 4.01439 4.02635 4.03692 Beta virt. eigenvalues -- 4.04936 4.05367 4.05941 4.07086 4.08628 Beta virt. eigenvalues -- 4.09589 4.10867 4.11812 4.11861 4.13556 Beta virt. eigenvalues -- 4.16413 4.16611 4.18491 4.19622 4.21783 Beta virt. eigenvalues -- 4.22223 4.24212 4.24826 4.25421 4.26581 Beta virt. eigenvalues -- 4.27274 4.29596 4.31024 4.31770 4.32666 Beta virt. eigenvalues -- 4.33495 4.35025 4.36208 4.39305 4.40465 Beta virt. eigenvalues -- 4.41726 4.43504 4.44317 4.44827 4.47061 Beta virt. eigenvalues -- 4.47763 4.48299 4.51112 4.52227 4.53091 Beta virt. eigenvalues -- 4.54712 4.56684 4.57801 4.58872 4.60641 Beta virt. eigenvalues -- 4.61297 4.63309 4.64251 4.65052 4.67060 Beta virt. eigenvalues -- 4.67746 4.70130 4.71064 4.72250 4.73917 Beta virt. eigenvalues -- 4.74702 4.76387 4.77276 4.79077 4.80542 Beta virt. eigenvalues -- 4.80938 4.84572 4.84974 4.85637 4.87436 Beta virt. eigenvalues -- 4.88483 4.89802 4.92188 4.92831 4.94059 Beta virt. eigenvalues -- 4.97395 4.98316 5.00235 5.01206 5.02840 Beta virt. eigenvalues -- 5.03191 5.04290 5.06510 5.06725 5.07418 Beta virt. eigenvalues -- 5.09162 5.10989 5.12633 5.13825 5.14838 Beta virt. eigenvalues -- 5.15373 5.18012 5.19150 5.19761 5.22323 Beta virt. eigenvalues -- 5.23472 5.23792 5.25966 5.27812 5.28650 Beta virt. eigenvalues -- 5.31295 5.32013 5.33694 5.35196 5.36073 Beta virt. eigenvalues -- 5.37601 5.38954 5.39457 5.42283 5.43946 Beta virt. eigenvalues -- 5.44709 5.46092 5.50553 5.51207 5.52775 Beta virt. eigenvalues -- 5.54563 5.57383 5.59067 5.61095 5.62172 Beta virt. eigenvalues -- 5.63603 5.66211 5.71047 5.74486 5.78333 Beta virt. eigenvalues -- 5.79615 5.82479 5.84901 5.86276 5.87564 Beta virt. eigenvalues -- 5.89334 5.89538 5.94898 5.98739 6.00802 Beta virt. eigenvalues -- 6.02186 6.03675 6.06542 6.08723 6.09852 Beta virt. eigenvalues -- 6.14812 6.16975 6.18962 6.29587 6.32153 Beta virt. eigenvalues -- 6.41300 6.45133 6.47877 6.51267 6.53858 Beta virt. eigenvalues -- 6.57083 6.58349 6.62372 6.64974 6.68451 Beta virt. eigenvalues -- 6.68711 6.69217 6.71878 6.73891 6.74372 Beta virt. eigenvalues -- 6.76388 6.79698 6.83378 6.92941 6.99059 Beta virt. eigenvalues -- 7.01382 7.03174 7.05375 7.06616 7.08056 Beta virt. eigenvalues -- 7.15315 7.17020 7.17812 7.23826 7.26460 Beta virt. eigenvalues -- 7.37384 7.37707 7.42615 7.52643 7.53431 Beta virt. eigenvalues -- 7.61895 7.68271 7.83311 7.95195 8.01508 Beta virt. eigenvalues -- 8.09123 8.33804 8.43443 14.39668 14.71164 Beta virt. eigenvalues -- 16.66542 17.35014 17.73840 18.06655 18.30247 Beta virt. eigenvalues -- 18.78513 19.50429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.696740 0.422552 0.370931 0.493002 -0.523517 -0.128561 2 H 0.422552 0.388688 0.005445 0.010364 -0.046659 -0.012396 3 H 0.370931 0.005445 0.438529 -0.037338 -0.023654 -0.094794 4 H 0.493002 0.010364 -0.037338 0.447906 -0.104929 0.020549 5 C -0.523517 -0.046659 -0.023654 -0.104929 6.259344 -0.445516 6 C -0.128561 -0.012396 -0.094794 0.020549 -0.445516 7.430694 7 H 0.060113 0.019604 0.009268 0.003281 -0.144255 0.072458 8 H -0.032578 -0.041822 -0.006529 -0.000780 0.139940 -0.023238 9 C -0.002277 0.000048 -0.005263 -0.000843 0.131956 -0.365649 10 H 0.005935 -0.000634 -0.004862 0.000993 -0.021794 0.006776 11 H -0.006766 -0.000673 -0.000532 -0.000990 0.005300 -0.026065 12 C 0.011559 0.007457 -0.000488 0.001019 -0.009043 0.080068 13 H 0.001973 0.000208 -0.002023 0.000302 0.019203 -0.037452 14 H -0.000231 -0.000218 0.003199 -0.000353 -0.013132 0.020459 15 C -0.108791 -0.051456 0.029698 -0.021850 -0.560379 0.118545 16 H 0.003405 -0.003092 0.001180 0.000264 -0.061688 -0.015039 17 H -0.016039 -0.004287 0.002581 -0.002571 -0.033267 -0.028169 18 H -0.033229 -0.004366 -0.000428 -0.009042 -0.000219 0.001245 19 O 0.044785 0.003839 0.015110 0.022886 -0.734062 0.190186 20 H -0.036537 -0.000297 -0.007369 -0.001437 0.030417 -0.022122 21 O 0.007637 0.004374 0.007299 0.001111 -0.040877 0.070611 22 O -0.007457 0.014859 0.005013 -0.000802 0.017603 -0.171242 7 8 9 10 11 12 1 C 0.060113 -0.032578 -0.002277 0.005935 -0.006766 0.011559 2 H 0.019604 -0.041822 0.000048 -0.000634 -0.000673 0.007457 3 H 0.009268 -0.006529 -0.005263 -0.004862 -0.000532 -0.000488 4 H 0.003281 -0.000780 -0.000843 0.000993 -0.000990 0.001019 5 C -0.144255 0.139940 0.131956 -0.021794 0.005300 -0.009043 6 C 0.072458 -0.023238 -0.365649 0.006776 -0.026065 0.080068 7 H 1.046221 -0.259208 -0.208779 0.014641 -0.047295 0.008674 8 H -0.259208 0.865926 0.041282 -0.063105 0.023446 -0.076422 9 C -0.208779 0.041282 6.213533 0.396035 0.472626 -0.088836 10 H 0.014641 -0.063105 0.396035 0.476036 -0.066236 0.020963 11 H -0.047295 0.023446 0.472626 -0.066236 0.489049 -0.091709 12 C 0.008674 -0.076422 -0.088836 0.020963 -0.091709 5.691199 13 H -0.010174 -0.009684 0.031862 0.018405 -0.016716 0.404089 14 H -0.002727 0.021372 -0.055099 -0.035718 0.011798 0.366143 15 C -0.091289 -0.028229 -0.058004 -0.007430 0.004499 -0.010339 16 H -0.024222 0.002340 0.005170 -0.000237 0.000746 -0.000590 17 H -0.004662 -0.013105 0.005140 0.000806 0.000717 -0.001105 18 H -0.001530 0.002286 -0.005455 -0.001599 0.000160 0.000812 19 O 0.017951 -0.017887 0.007424 0.028993 -0.004854 -0.014619 20 H -0.020285 0.007552 0.021640 -0.002486 0.001270 0.003462 21 O 0.035464 -0.099538 0.026898 0.002696 -0.004757 -0.064322 22 O -0.072596 -0.034955 0.016157 -0.003899 0.008640 -0.001166 13 14 15 16 17 18 1 C 0.001973 -0.000231 -0.108791 0.003405 -0.016039 -0.033229 2 H 0.000208 -0.000218 -0.051456 -0.003092 -0.004287 -0.004366 3 H -0.002023 0.003199 0.029698 0.001180 0.002581 -0.000428 4 H 0.000302 -0.000353 -0.021850 0.000264 -0.002571 -0.009042 5 C 0.019203 -0.013132 -0.560379 -0.061688 -0.033267 -0.000219 6 C -0.037452 0.020459 0.118545 -0.015039 -0.028169 0.001245 7 H -0.010174 -0.002727 -0.091289 -0.024222 -0.004662 -0.001530 8 H -0.009684 0.021372 -0.028229 0.002340 -0.013105 0.002286 9 C 0.031862 -0.055099 -0.058004 0.005170 0.005140 -0.005455 10 H 0.018405 -0.035718 -0.007430 -0.000237 0.000806 -0.001599 11 H -0.016716 0.011798 0.004499 0.000746 0.000717 0.000160 12 C 0.404089 0.366143 -0.010339 -0.000590 -0.001105 0.000812 13 H 0.461907 -0.067633 -0.005786 0.000018 -0.000420 -0.000215 14 H -0.067633 0.442541 0.001463 -0.000029 -0.000153 0.000145 15 C -0.005786 0.001463 6.950062 0.451774 0.446500 0.433796 16 H 0.000018 -0.000029 0.451774 0.368315 0.011475 -0.009182 17 H -0.000420 -0.000153 0.446500 0.011475 0.360908 -0.008348 18 H -0.000215 0.000145 0.433796 -0.009182 -0.008348 0.409689 19 O -0.001066 -0.000645 0.021803 0.006078 0.000514 -0.018218 20 H 0.000771 0.000088 0.001104 0.004263 -0.004058 0.012186 21 O -0.016325 0.016178 0.012462 0.000020 0.000965 0.000378 22 O -0.009138 0.001574 0.004119 0.000074 0.006808 0.001496 19 20 21 22 1 C 0.044785 -0.036537 0.007637 -0.007457 2 H 0.003839 -0.000297 0.004374 0.014859 3 H 0.015110 -0.007369 0.007299 0.005013 4 H 0.022886 -0.001437 0.001111 -0.000802 5 C -0.734062 0.030417 -0.040877 0.017603 6 C 0.190186 -0.022122 0.070611 -0.171242 7 H 0.017951 -0.020285 0.035464 -0.072596 8 H -0.017887 0.007552 -0.099538 -0.034955 9 C 0.007424 0.021640 0.026898 0.016157 10 H 0.028993 -0.002486 0.002696 -0.003899 11 H -0.004854 0.001270 -0.004757 0.008640 12 C -0.014619 0.003462 -0.064322 -0.001166 13 H -0.001066 0.000771 -0.016325 -0.009138 14 H -0.000645 0.000088 0.016178 0.001574 15 C 0.021803 0.001104 0.012462 0.004119 16 H 0.006078 0.004263 0.000020 0.000074 17 H 0.000514 -0.004058 0.000965 0.006808 18 H -0.018218 0.012186 0.000378 0.001496 19 O 9.218075 0.111318 0.004548 -0.002511 20 H 0.111318 0.755413 -0.000693 -0.000573 21 O 0.004548 -0.000693 8.717495 -0.258698 22 O -0.002511 -0.000573 -0.258698 9.003397 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010350 0.006285 -0.004695 0.002873 -0.013872 0.017689 2 H 0.006285 0.004686 -0.003807 0.001886 -0.011289 0.015679 3 H -0.004695 -0.003807 0.005705 -0.003244 0.008296 -0.006800 4 H 0.002873 0.001886 -0.003244 0.004473 -0.007719 0.003567 5 C -0.013872 -0.011289 0.008296 -0.007719 0.052423 -0.048783 6 C 0.017689 0.015679 -0.006800 0.003567 -0.048783 0.855314 7 H 0.003251 0.002055 -0.001895 0.000354 -0.002556 0.064019 8 H -0.007564 -0.002131 0.003131 0.000075 0.009167 -0.097925 9 C 0.000280 -0.001798 0.002134 -0.001000 0.014843 -0.106464 10 H -0.001122 -0.001240 0.000652 -0.000255 0.002974 -0.006580 11 H 0.002004 0.000674 0.000053 -0.000088 -0.006198 -0.007387 12 C -0.000123 0.001256 -0.001290 0.000413 -0.004252 0.032702 13 H -0.000238 -0.000161 -0.000026 0.000058 0.000584 -0.011317 14 H -0.000717 -0.000356 -0.000022 -0.000002 0.001491 -0.002919 15 C -0.002651 -0.001059 -0.000328 -0.000308 -0.002908 0.013448 16 H 0.000202 -0.000152 0.000200 0.000068 -0.000932 0.000353 17 H 0.000572 0.000626 -0.000362 0.000107 -0.002209 0.001779 18 H -0.001978 -0.000368 0.000249 -0.001165 0.003619 -0.001634 19 O -0.002168 -0.001203 0.000055 0.000614 -0.011170 -0.006873 20 H 0.001960 0.000840 -0.000537 0.000386 -0.012621 -0.009698 21 O 0.003498 0.002978 -0.001305 0.000413 -0.009917 0.037121 22 O -0.006866 -0.008365 0.002288 -0.000919 0.023783 -0.131648 7 8 9 10 11 12 1 C 0.003251 -0.007564 0.000280 -0.001122 0.002004 -0.000123 2 H 0.002055 -0.002131 -0.001798 -0.001240 0.000674 0.001256 3 H -0.001895 0.003131 0.002134 0.000652 0.000053 -0.001290 4 H 0.000354 0.000075 -0.001000 -0.000255 -0.000088 0.000413 5 C -0.002556 0.009167 0.014843 0.002974 -0.006198 -0.004252 6 C 0.064019 -0.097925 -0.106464 -0.006580 -0.007387 0.032702 7 H -0.054517 0.009652 0.008806 -0.004158 0.012268 -0.002552 8 H 0.009652 -0.073002 0.015822 0.005765 -0.009419 -0.006296 9 C 0.008806 0.015822 0.012373 0.000582 0.014870 -0.010541 10 H -0.004158 0.005765 0.000582 -0.004550 0.001251 0.000648 11 H 0.012268 -0.009419 0.014870 0.001251 0.029109 -0.007753 12 C -0.002552 -0.006296 -0.010541 0.000648 -0.007753 0.061649 13 H -0.001735 0.004196 0.005183 0.000729 -0.002742 -0.004046 14 H -0.001106 0.001322 0.000069 0.001682 -0.002808 0.000839 15 C -0.004154 0.002730 -0.003096 0.000212 -0.000056 0.000620 16 H -0.000450 0.001317 -0.000324 0.000001 -0.000184 -0.000045 17 H 0.000318 -0.001453 0.000061 0.000021 0.000133 0.000216 18 H -0.000586 -0.000216 0.000155 0.000046 0.000022 -0.000101 19 O 0.000942 0.000065 0.000733 -0.000487 0.001031 0.000354 20 H 0.004876 -0.002783 0.002300 0.000194 0.000560 -0.000204 21 O 0.004003 -0.004777 -0.011576 -0.003875 0.002448 -0.015337 22 O -0.018822 -0.004243 0.032867 0.003678 -0.001711 -0.009333 13 14 15 16 17 18 1 C -0.000238 -0.000717 -0.002651 0.000202 0.000572 -0.001978 2 H -0.000161 -0.000356 -0.001059 -0.000152 0.000626 -0.000368 3 H -0.000026 -0.000022 -0.000328 0.000200 -0.000362 0.000249 4 H 0.000058 -0.000002 -0.000308 0.000068 0.000107 -0.001165 5 C 0.000584 0.001491 -0.002908 -0.000932 -0.002209 0.003619 6 C -0.011317 -0.002919 0.013448 0.000353 0.001779 -0.001634 7 H -0.001735 -0.001106 -0.004154 -0.000450 0.000318 -0.000586 8 H 0.004196 0.001322 0.002730 0.001317 -0.001453 -0.000216 9 C 0.005183 0.000069 -0.003096 -0.000324 0.000061 0.000155 10 H 0.000729 0.001682 0.000212 0.000001 0.000021 0.000046 11 H -0.002742 -0.002808 -0.000056 -0.000184 0.000133 0.000022 12 C -0.004046 0.000839 0.000620 -0.000045 0.000216 -0.000101 13 H 0.001742 0.001428 0.000072 0.000038 -0.000036 -0.000007 14 H 0.001428 -0.002377 -0.000025 0.000030 -0.000053 0.000000 15 C 0.000072 -0.000025 0.005237 -0.000146 0.000291 0.000114 16 H 0.000038 0.000030 -0.000146 0.000583 -0.000627 -0.000902 17 H -0.000036 -0.000053 0.000291 -0.000627 0.001863 -0.000029 18 H -0.000007 0.000000 0.000114 -0.000902 -0.000029 0.003884 19 O 0.000036 -0.000086 0.001720 0.000984 -0.000016 -0.000765 20 H 0.000026 -0.000061 0.000089 -0.000555 0.000571 -0.000033 21 O -0.001720 0.000197 0.000392 -0.000132 0.000159 -0.000063 22 O 0.005575 0.001068 -0.001025 0.000610 -0.000305 0.000322 19 20 21 22 1 C -0.002168 0.001960 0.003498 -0.006866 2 H -0.001203 0.000840 0.002978 -0.008365 3 H 0.000055 -0.000537 -0.001305 0.002288 4 H 0.000614 0.000386 0.000413 -0.000919 5 C -0.011170 -0.012621 -0.009917 0.023783 6 C -0.006873 -0.009698 0.037121 -0.131648 7 H 0.000942 0.004876 0.004003 -0.018822 8 H 0.000065 -0.002783 -0.004777 -0.004243 9 C 0.000733 0.002300 -0.011576 0.032867 10 H -0.000487 0.000194 -0.003875 0.003678 11 H 0.001031 0.000560 0.002448 -0.001711 12 C 0.000354 -0.000204 -0.015337 -0.009333 13 H 0.000036 0.000026 -0.001720 0.005575 14 H -0.000086 -0.000061 0.000197 0.001068 15 C 0.001720 0.000089 0.000392 -0.001025 16 H 0.000984 -0.000555 -0.000132 0.000610 17 H -0.000016 0.000571 0.000159 -0.000305 18 H -0.000765 -0.000033 -0.000063 0.000322 19 O 0.061231 0.003011 0.000323 -0.000939 20 H 0.003011 0.001460 0.000272 -0.000530 21 O 0.000323 0.000272 0.111880 -0.042181 22 O -0.000939 -0.000530 -0.042181 0.546215 Mulliken charges and spin densities: 1 2 1 C -1.222650 0.006968 2 H 0.288461 0.005036 3 H 0.295026 -0.001549 4 H 0.179256 0.000587 5 C 2.159226 -0.017244 6 C -0.641350 0.603646 7 H 0.599345 0.018012 8 H 0.602935 -0.156567 9 C -0.579565 -0.023722 10 H 0.235721 -0.003832 11 H 0.248341 0.026077 12 C -0.236805 0.036823 13 H 0.237893 -0.002359 14 H 0.290977 -0.002405 15 C -1.532271 0.009168 16 H 0.258956 -0.000063 17 H 0.279770 0.001628 18 H 0.229639 0.000563 19 O -0.899647 0.047391 20 H 0.146371 -0.010476 21 O -0.422927 0.072801 22 O -0.516702 0.389518 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.459908 0.011042 5 C 2.159226 -0.017244 6 C -0.042005 0.621657 9 C -0.095503 -0.001476 12 C 0.292065 0.032058 15 C -0.763906 0.011296 19 O -0.753276 0.036915 21 O -0.422927 0.072801 22 O 0.086233 0.232951 Electronic spatial extent (au): = 1378.8831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9384 Y= 1.9514 Z= -1.8023 Tot= 2.8173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1923 YY= -57.9123 ZZ= -54.4845 XY= 7.9984 XZ= 2.5164 YZ= -2.4405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3293 YY= -1.0493 ZZ= 2.3785 XY= 7.9984 XZ= 2.5164 YZ= -2.4405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1584 YYY= 3.2452 ZZZ= -1.3375 XYY= 0.7035 XXY= 10.7030 XXZ= -9.2678 XZZ= -1.5987 YZZ= 3.5298 YYZ= -2.8235 XYZ= 6.7219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.2446 YYYY= -384.9056 ZZZZ= -259.8847 XXXY= 15.0131 XXXZ= 15.9389 YYYX= -12.2945 YYYZ= -7.7558 ZZZX= 4.3653 ZZZY= -1.0760 XXYY= -252.0130 XXZZ= -222.9891 YYZZ= -104.9108 XXYZ= -15.0573 YYXZ= 12.8049 ZZXY= -6.9010 N-N= 5.089414646006D+02 E-N=-2.098172882123D+03 KE= 4.592861609825D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00296 3.32864 1.18774 1.11032 2 H(1) 0.00009 0.38962 0.13903 0.12996 3 H(1) -0.00011 -0.49021 -0.17492 -0.16352 4 H(1) 0.00019 0.84293 0.30078 0.28117 5 C(13) 0.00013 0.15076 0.05379 0.05029 6 C(13) 0.06298 70.80179 25.26384 23.61693 7 H(1) -0.00443 -19.80858 -7.06819 -6.60743 8 H(1) -0.02354 -105.22203 -37.54584 -35.09829 9 C(13) -0.00266 -2.98522 -1.06520 -0.99576 10 H(1) 0.00034 1.52791 0.54520 0.50966 11 H(1) 0.01463 65.41432 23.34146 21.81987 12 C(13) 0.00421 4.73307 1.68888 1.57878 13 H(1) 0.00029 1.29306 0.46140 0.43132 14 H(1) -0.00024 -1.08816 -0.38828 -0.36297 15 C(13) -0.00046 -0.51648 -0.18429 -0.17228 16 H(1) -0.00002 -0.08329 -0.02972 -0.02778 17 H(1) 0.00034 1.50492 0.53699 0.50199 18 H(1) -0.00021 -0.94696 -0.33790 -0.31587 19 O(17) 0.01268 -7.68661 -2.74277 -2.56398 20 H(1) -0.00074 -3.30192 -1.17821 -1.10140 21 O(17) 0.02055 -12.45703 -4.44498 -4.15522 22 O(17) 0.03377 -20.47204 -7.30493 -6.82874 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001339 -0.006683 0.008021 2 Atom -0.001058 -0.002383 0.003441 3 Atom -0.002044 -0.003619 0.005663 4 Atom 0.001136 -0.001927 0.000791 5 Atom 0.009743 -0.007159 -0.002584 6 Atom -0.046992 0.376133 -0.329141 7 Atom -0.029714 -0.015334 0.045048 8 Atom 0.071417 0.033393 -0.104810 9 Atom -0.004794 0.026505 -0.021710 10 Atom -0.005124 0.003118 0.002006 11 Atom -0.004682 0.007779 -0.003097 12 Atom 0.033109 0.000698 -0.033807 13 Atom 0.002714 -0.000510 -0.002204 14 Atom 0.001369 0.002902 -0.004271 15 Atom 0.007987 -0.001403 -0.006584 16 Atom 0.004749 -0.002453 -0.002295 17 Atom 0.003362 0.001915 -0.005276 18 Atom 0.003316 -0.000943 -0.002373 19 Atom 0.141186 -0.088698 -0.052488 20 Atom 0.004953 -0.006967 0.002013 21 Atom 0.405259 -0.154464 -0.250795 22 Atom 1.036156 -0.149577 -0.886579 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000482 -0.009001 -0.002495 2 Atom 0.001209 -0.005075 -0.005164 3 Atom -0.001149 -0.003169 0.001186 4 Atom 0.000648 -0.003154 -0.001171 5 Atom 0.008129 -0.010192 -0.004656 6 Atom -0.463190 0.063325 -0.096887 7 Atom -0.019362 0.006949 -0.001630 8 Atom -0.155467 0.040995 -0.029398 9 Atom -0.018525 0.004061 0.001639 10 Atom 0.000187 0.001953 0.007360 11 Atom 0.004939 -0.001011 -0.002390 12 Atom -0.032336 0.014861 -0.006372 13 Atom 0.004478 -0.004581 -0.003890 14 Atom 0.005239 0.003822 0.003421 15 Atom 0.003448 0.000978 -0.000731 16 Atom 0.002634 0.003942 0.001460 17 Atom 0.005851 0.000750 0.000601 18 Atom 0.002054 -0.000724 -0.000326 19 Atom -0.082692 -0.120076 0.034679 20 Atom -0.008179 0.005156 -0.003869 21 Atom -0.214580 -0.062556 -0.012500 22 Atom -1.213653 0.089108 -0.051563 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -1.042 -0.372 -0.347 0.5343 0.7332 0.4206 1 C(13) Bbb -0.0060 -0.805 -0.287 -0.269 0.6732 -0.6700 0.3129 Bcc 0.0138 1.847 0.659 0.616 -0.5112 -0.1160 0.8516 Baa -0.0061 -3.276 -1.169 -1.093 0.4324 0.6780 0.5944 2 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.7811 -0.6110 0.1287 Bcc 0.0090 4.791 1.710 1.598 -0.4505 -0.4086 0.7938 Baa -0.0043 -2.271 -0.810 -0.757 0.5390 0.8393 0.0719 3 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 0.7694 -0.5252 0.3636 Bcc 0.0070 3.742 1.335 1.248 -0.3429 0.1407 0.9288 Baa -0.0026 -1.380 -0.493 -0.460 0.3942 0.6899 0.6072 4 H(1) Bbb -0.0018 -0.957 -0.341 -0.319 -0.5917 0.6961 -0.4066 Bcc 0.0044 2.337 0.834 0.780 0.7032 0.1990 -0.6826 Baa -0.0105 -1.413 -0.504 -0.471 -0.2817 0.9405 0.1898 5 C(13) Bbb -0.0083 -1.118 -0.399 -0.373 0.4996 -0.0251 0.8659 Bcc 0.0189 2.531 0.903 0.844 0.8192 0.3387 -0.4628 Baa -0.3449 -46.289 -16.517 -15.440 0.8164 0.4816 -0.3187 6 C(13) Bbb -0.3420 -45.896 -16.377 -15.309 0.2118 0.2636 0.9411 Bcc 0.6870 92.185 32.894 30.750 -0.5372 0.8358 -0.1132 Baa -0.0434 -23.176 -8.270 -7.731 0.8237 0.5644 -0.0543 7 H(1) Bbb -0.0025 -1.310 -0.468 -0.437 -0.5568 0.8233 0.1097 Bcc 0.0459 24.486 8.737 8.168 0.1066 -0.0601 0.9925 Baa -0.1150 -61.380 -21.902 -20.474 -0.3861 -0.2274 0.8940 8 H(1) Bbb -0.1018 -54.327 -19.385 -18.121 0.5487 0.7224 0.4208 Bcc 0.2169 115.706 41.287 38.596 0.7415 -0.6530 0.1542 Baa -0.0236 -3.165 -1.129 -1.056 -0.3591 -0.1629 0.9190 9 C(13) Bbb -0.0115 -1.546 -0.552 -0.516 0.8327 0.3887 0.3943 Bcc 0.0351 4.711 1.681 1.571 -0.4214 0.9069 -0.0040 Baa -0.0064 -3.394 -1.211 -1.132 0.7614 0.3881 -0.5192 10 H(1) Bbb -0.0037 -1.987 -0.709 -0.663 0.6410 -0.5702 0.5138 Bcc 0.0101 5.381 1.920 1.795 0.0966 0.7240 0.6830 Baa -0.0064 -3.421 -1.221 -1.141 0.9458 -0.3194 0.0581 11 H(1) Bbb -0.0036 -1.920 -0.685 -0.640 0.0081 0.2022 0.9793 Bcc 0.0100 5.341 1.906 1.782 0.3245 0.9258 -0.1938 Baa -0.0370 -4.961 -1.770 -1.655 -0.2166 -0.0208 0.9760 12 C(13) Bbb -0.0190 -2.544 -0.908 -0.849 0.4965 0.8585 0.1285 Bcc 0.0559 7.505 2.678 2.503 0.8406 -0.5124 0.1756 Baa -0.0055 -2.943 -1.050 -0.982 0.2231 0.4660 0.8562 13 H(1) Bbb -0.0035 -1.886 -0.673 -0.629 -0.6677 0.7130 -0.2141 Bcc 0.0091 4.829 1.723 1.611 0.7102 0.5240 -0.4702 Baa -0.0063 -3.358 -1.198 -1.120 -0.3685 -0.1323 0.9202 14 H(1) Bbb -0.0030 -1.624 -0.579 -0.542 -0.6871 0.7054 -0.1738 Bcc 0.0093 4.982 1.778 1.662 0.6261 0.6963 0.3509 Baa -0.0068 -0.919 -0.328 -0.306 -0.1108 0.2009 0.9733 15 C(13) Bbb -0.0023 -0.309 -0.110 -0.103 -0.2903 0.9301 -0.2250 Bcc 0.0091 1.228 0.438 0.409 0.9505 0.3075 0.0448 Baa -0.0041 -2.208 -0.788 -0.736 -0.3143 -0.2915 0.9034 16 H(1) Bbb -0.0033 -1.754 -0.626 -0.585 -0.3784 0.9113 0.1624 Bcc 0.0074 3.962 1.414 1.321 0.8706 0.2908 0.3968 Baa -0.0053 -2.851 -1.017 -0.951 -0.0665 -0.0290 0.9974 17 H(1) Bbb -0.0033 -1.737 -0.620 -0.580 -0.6608 0.7502 -0.0223 Bcc 0.0086 4.589 1.637 1.531 0.7476 0.6605 0.0690 Baa -0.0025 -1.318 -0.470 -0.439 0.0938 0.0854 0.9919 18 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 -0.3794 0.9242 -0.0437 Bcc 0.0042 2.262 0.807 0.755 0.9205 0.3723 -0.1191 Baa -0.1169 8.458 3.018 2.821 0.4342 0.8230 0.3664 19 O(17) Bbb -0.1074 7.768 2.772 2.591 0.2378 -0.4970 0.8345 Bcc 0.2242 -16.226 -5.790 -5.412 0.8689 -0.2752 -0.4115 Baa -0.0112 -5.995 -2.139 -2.000 0.4237 0.9005 0.0980 20 H(1) Bbb -0.0016 -0.862 -0.307 -0.287 -0.4970 0.1406 0.8563 Bcc 0.0129 6.857 2.447 2.287 0.7573 -0.4115 0.5071 Baa -0.2758 19.959 7.122 6.658 0.2340 0.4996 0.8340 21 O(17) Bbb -0.2064 14.934 5.329 4.981 0.2269 0.8061 -0.5465 Bcc 0.4822 -34.893 -12.451 -11.639 0.9454 -0.3171 -0.0753 Baa -0.9081 65.710 23.447 21.919 0.5259 0.8284 -0.1928 22 O(17) Bbb -0.8898 64.388 22.975 21.478 0.0703 0.1836 0.9805 Bcc 1.7980 -130.099 -46.422 -43.396 0.8476 -0.5292 0.0383 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M006\\0,2\C,-1.2124243682,-0.3896613367,1.4726456742\H,-0.6035560224, -1.2887569015,1.5561411057\H,-0.7243887308,0.4090027038,2.0276944087\H ,-2.1838089358,-0.5712490174,1.9306360782\C,-1.403769786,-0.010368227, 0.011498568\C,-0.0821188961,0.23823982,-0.699295608\H,-0.1684969639,0. 2223778469,-1.7866735137\H,0.6835959025,-0.8605087615,-0.4999811288\C, 0.8624355058,1.2849718178,-0.172714804\H,0.5529858569,1.6191931912,0.8 154146624\H,0.8744925612,2.16112224,-0.8252713909\C,2.3007893906,0.742 788225,-0.0835765687\H,2.7343598425,0.6026294025,-1.0765371133\H,2.935 5920647,1.4024332002,0.5063508712\C,-2.1864458521,-1.0955360968,-0.720 492185\H,-2.3551813871,-0.8169677757,-1.7635024629\H,-1.6398273788,-2. 0388450668,-0.710060162\H,-3.1534569039,-1.2461618525,-0.2423089924\O, -2.1553806051,1.210995207,0.025413635\H,-2.4082212319,1.4240902142,-0. 8745769601\O,2.2872211791,-0.4895359275,0.6016833089\O,1.6864607584,-1 .4217359049,-0.2343344224\\Version=EM64L-G09RevD.01\State=2-A\HF=-462. 0025148\S2=0.758486\S2-1=0.\S2A=0.750042\RMSD=5.966e-09\RMSF=9.398e-07 \Dipole=-0.3548358,0.7274481,-0.7572865\Quadrupole=-1.087642,-0.934478 7,2.0221207,6.0732352,1.4864926,-1.5310528\PG=C01 [X(C6H13O3)]\\@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 12 days 8 hours 50 minutes 27.4 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 04:31:06 2018. 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: "25-mhhp-15-ts006-avtz.chk" ---- M006 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.2124243682,-0.3896613367,1.4726456742 H,0,-0.6035560224,-1.2887569015,1.5561411057 H,0,-0.7243887308,0.4090027038,2.0276944087 H,0,-2.1838089358,-0.5712490174,1.9306360782 C,0,-1.403769786,-0.010368227,0.011498568 C,0,-0.0821188961,0.23823982,-0.699295608 H,0,-0.1684969639,0.2223778469,-1.7866735137 H,0,0.6835959025,-0.8605087615,-0.4999811288 C,0,0.8624355058,1.2849718178,-0.172714804 H,0,0.5529858569,1.6191931912,0.8154146624 H,0,0.8744925612,2.16112224,-0.8252713909 C,0,2.3007893906,0.742788225,-0.0835765687 H,0,2.7343598425,0.6026294025,-1.0765371133 H,0,2.9355920647,1.4024332002,0.5063508712 C,0,-2.1864458521,-1.0955360968,-0.720492185 H,0,-2.3551813871,-0.8169677757,-1.7635024629 H,0,-1.6398273788,-2.0388450668,-0.710060162 H,0,-3.1534569039,-1.2461618525,-0.2423089924 O,0,-2.1553806051,1.210995207,0.025413635 H,0,-2.4082212319,1.4240902142,-0.8745769601 O,0,2.2872211791,-0.4895359275,0.6016833089 O,0,1.6864607584,-1.4217359049,-0.2343344224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5217 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5211 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5251 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4342 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.505 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1795 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4101 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9588 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3888 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4259 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1919 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4693 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9308 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2994 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4618 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.3451 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.3679 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.5966 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.7496 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.7052 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.978 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.2407 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.7011 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 114.1138 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.6642 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.8359 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.2003 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.4119 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.7398 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.858 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.3019 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.2585 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.0795 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.7974 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 109.4742 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 105.7654 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.8542 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.7156 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.0775 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.8862 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4942 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7383 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.564 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.3509 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.6018 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.8708 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 63.9705 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.2127 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.6361 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.5225 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -56.7057 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.1395 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.2981 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.5187 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 163.1644 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -57.6492 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) 39.9756 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 179.162 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) -80.3435 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) 58.8429 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 178.2525 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -62.0487 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 58.2097 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -57.4023 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 62.2965 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -177.4451 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 62.1409 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -178.1603 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -57.902 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -172.0512 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 67.2022 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -52.9754 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 11.6041 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -107.4562 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 132.5733 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 150.458 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 31.3977 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -88.5729 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 70.5296 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -166.6659 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -50.3674 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -167.378 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -44.5734 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 71.725 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -51.192 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 71.6126 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -172.089 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 70.5708 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -51.4369 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -169.674 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -52.4375 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 -1.212424 -0.389661 1.472646 2 1 0 -0.603556 -1.288757 1.556141 3 1 0 -0.724389 0.409003 2.027694 4 1 0 -2.183809 -0.571249 1.930636 5 6 0 -1.403770 -0.010368 0.011499 6 6 0 -0.082119 0.238240 -0.699296 7 1 0 -0.168497 0.222378 -1.786674 8 1 0 0.683596 -0.860509 -0.499981 9 6 0 0.862436 1.284972 -0.172715 10 1 0 0.552986 1.619193 0.815415 11 1 0 0.874493 2.161122 -0.825271 12 6 0 2.300789 0.742788 -0.083577 13 1 0 2.734360 0.602629 -1.076537 14 1 0 2.935592 1.402433 0.506351 15 6 0 -2.186446 -1.095536 -0.720492 16 1 0 -2.355181 -0.816968 -1.763502 17 1 0 -1.639827 -2.038845 -0.710060 18 1 0 -3.153457 -1.246162 -0.242309 19 8 0 -2.155381 1.210995 0.025414 20 1 0 -2.408221 1.424090 -0.874577 21 8 0 2.287221 -0.489536 0.601683 22 8 0 1.686461 -1.421736 -0.234334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089066 0.000000 3 H 1.088174 1.766168 0.000000 4 H 1.089182 1.775461 1.760744 0.000000 5 C 1.521653 2.158828 2.168519 2.146191 0.000000 6 C 2.527683 2.773195 2.806803 3.462501 1.521116 7 H 3.476714 3.694214 3.859177 4.302292 2.193967 8 H 2.776301 2.463290 3.159624 3.770090 2.311157 9 C 3.133153 3.429600 2.850813 4.141165 2.616778 10 H 2.753929 3.215966 2.136789 3.678560 2.670327 11 H 4.017728 4.444932 3.710223 4.941061 3.256691 12 C 4.005863 3.905262 3.704130 5.088749 3.781540 13 H 4.802091 4.652958 4.651525 5.882981 4.322465 14 H 4.620754 4.568384 4.086178 5.668534 4.590310 15 C 2.501366 2.779556 3.457424 2.702474 1.525117 16 H 3.458488 3.782963 4.305306 3.706266 2.169427 17 H 2.768878 2.602337 3.784876 3.069696 2.165892 18 H 2.728052 3.120614 3.713874 2.473341 2.157083 19 O 2.354941 3.316632 2.588447 2.609037 1.434169 20 H 3.198293 4.065064 3.505549 3.449777 1.962581 21 O 3.607779 3.147433 3.451184 4.665073 3.768466 22 O 3.518877 2.909925 3.778965 4.515464 3.406159 6 7 8 9 10 6 C 0.000000 7 H 1.090919 0.000000 8 H 1.353992 1.885281 0.000000 9 C 1.505031 2.190158 2.177653 0.000000 10 H 2.145865 3.040147 2.810026 1.088055 0.000000 11 H 2.151384 2.402260 3.045080 1.092527 1.757528 12 C 2.512356 3.044461 2.315009 1.539731 2.151996 13 H 2.864898 3.012551 2.584342 2.187827 3.061254 14 H 3.451885 4.035574 3.347402 2.184698 2.412326 15 C 2.491505 2.635481 2.888079 3.906732 4.151295 16 H 2.722648 2.421232 3.291284 4.159545 4.587279 17 H 2.758929 2.904658 2.613600 4.194975 4.529542 18 H 3.441715 3.667650 3.864984 4.747512 4.802786 19 O 2.402056 2.865088 3.553443 3.025218 2.850610 20 H 2.616814 2.700444 3.862518 3.348008 3.415097 21 O 2.799281 3.498803 1.980631 2.403869 2.738611 22 O 2.469733 2.924677 1.179526 2.830032 3.410863 11 12 13 14 15 11 H 0.000000 12 C 2.143853 0.000000 13 H 2.439496 1.092519 0.000000 14 H 2.568454 1.089092 1.784857 0.000000 15 C 4.470587 4.890846 5.217745 5.829260 0.000000 16 H 4.492226 5.189707 5.328284 6.170110 1.092677 17 H 4.896407 4.863993 5.123008 5.852907 1.090290 18 H 5.307900 5.807747 6.227387 6.682220 1.089246 19 O 3.287330 4.482025 5.049155 5.117221 2.424341 20 H 3.364797 4.823343 5.211691 5.519400 2.534057 21 O 3.325356 1.410102 2.051629 2.002254 4.704156 22 O 3.720937 2.255059 2.430114 3.175669 3.916907 16 17 18 19 20 16 H 0.000000 17 H 1.764782 0.000000 18 H 1.770729 1.771500 0.000000 19 O 2.711600 3.371673 2.665605 0.000000 20 H 2.411502 3.550974 2.843481 0.958812 0.000000 21 O 5.220461 4.420717 5.557498 4.791722 5.280955 22 O 4.363367 3.416333 4.843108 4.664599 5.027430 21 22 21 O 0.000000 22 O 1.388825 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 -1.164545 -0.466295 1.460953 2 1 0 -0.556486 -1.369544 1.482609 3 1 0 -0.662360 0.300536 2.047386 4 1 0 -2.126241 -0.670755 1.929625 5 6 0 -1.386560 -0.008537 0.026870 6 6 0 -0.079992 0.275912 -0.698226 7 1 0 -0.190030 0.318787 -1.782734 8 1 0 0.686843 -0.833188 -0.575121 9 6 0 0.878666 1.291261 -0.136838 10 1 0 0.591691 1.572255 0.874375 11 1 0 0.878950 2.201273 -0.741398 12 6 0 2.317118 0.742789 -0.108466 13 1 0 2.728614 0.655641 -1.116769 14 1 0 2.966410 1.368692 0.502097 15 6 0 -2.187950 -1.051457 -0.745188 16 1 0 -2.378550 -0.716838 -1.767755 17 1 0 -1.643836 -1.994821 -0.797492 18 1 0 -3.144750 -1.226095 -0.254786 19 8 0 -2.134322 1.211491 0.122926 20 1 0 -2.406078 1.473159 -0.758550 21 8 0 2.315053 -0.524638 0.509605 22 8 0 1.693695 -1.409496 -0.362047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6676723 1.0332496 0.9245417 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9565921113 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 508.9414646006 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts006-avtz.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 = 0.7585 S= 0.5042 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) = -462.002514756 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13835321D+03 **** Warning!!: The largest beta MO coefficient is 0.15082119D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.75D+01 3.47D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.81D+00 4.07D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.75D-01 6.16D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.73D-03 8.06D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.99D-05 8.24D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.17D-06 6.89D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.46D-08 7.00D-06. 50 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.87D-10 9.68D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.08D-12 7.64D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.06D-14 8.25D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.75D-15 3.35D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 9.62D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 523 with 69 vectors. Isotropic polarizability for W= 0.000000 95.46 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32346 -19.30874 -19.26060 -10.35687 -10.34670 Alpha occ. eigenvalues -- -10.31092 -10.30094 -10.28215 -10.27268 -1.25026 Alpha occ. eigenvalues -- -1.13758 -0.99361 -0.92497 -0.87142 -0.79863 Alpha occ. eigenvalues -- -0.77649 -0.71727 -0.67742 -0.62985 -0.60562 Alpha occ. eigenvalues -- -0.58060 -0.56417 -0.54936 -0.54194 -0.51257 Alpha occ. eigenvalues -- -0.49919 -0.48513 -0.47680 -0.46492 -0.46351 Alpha occ. eigenvalues -- -0.45072 -0.43750 -0.42444 -0.41043 -0.37798 Alpha occ. eigenvalues -- -0.35302 -0.30282 Alpha virt. eigenvalues -- 0.02458 0.03297 0.03821 0.04224 0.05010 Alpha virt. eigenvalues -- 0.05358 0.05606 0.06227 0.06602 0.07432 Alpha virt. eigenvalues -- 0.07564 0.08347 0.08639 0.09805 0.10053 Alpha virt. eigenvalues -- 0.10895 0.11361 0.11960 0.12163 0.12499 Alpha virt. eigenvalues -- 0.12641 0.12959 0.13810 0.13949 0.14366 Alpha virt. eigenvalues -- 0.14823 0.15034 0.15275 0.15698 0.16064 Alpha virt. eigenvalues -- 0.17105 0.17864 0.18049 0.18234 0.19383 Alpha virt. eigenvalues -- 0.19885 0.20487 0.20658 0.21453 0.21646 Alpha virt. eigenvalues -- 0.22211 0.22935 0.23250 0.23745 0.24074 Alpha virt. eigenvalues -- 0.24383 0.24798 0.25670 0.25906 0.26414 Alpha virt. eigenvalues -- 0.26590 0.27008 0.27935 0.28195 0.28893 Alpha virt. eigenvalues -- 0.29260 0.29800 0.30464 0.30596 0.31138 Alpha virt. eigenvalues -- 0.31579 0.31927 0.32452 0.32545 0.33450 Alpha virt. eigenvalues -- 0.33621 0.34449 0.34899 0.35265 0.36009 Alpha virt. eigenvalues -- 0.36023 0.36891 0.37081 0.37472 0.38332 Alpha virt. eigenvalues -- 0.38824 0.38931 0.39464 0.39869 0.40024 Alpha virt. eigenvalues -- 0.40650 0.41209 0.41713 0.41991 0.42510 Alpha virt. eigenvalues -- 0.42820 0.43248 0.43474 0.43861 0.44323 Alpha virt. eigenvalues -- 0.44866 0.45744 0.46115 0.46533 0.47284 Alpha virt. eigenvalues -- 0.47735 0.48196 0.48658 0.49169 0.49667 Alpha virt. eigenvalues -- 0.49968 0.50485 0.50680 0.51285 0.51437 Alpha virt. eigenvalues -- 0.51798 0.52838 0.53504 0.53612 0.53945 Alpha virt. eigenvalues -- 0.54589 0.54987 0.55333 0.55541 0.56251 Alpha virt. eigenvalues -- 0.57147 0.57721 0.58022 0.58368 0.58912 Alpha virt. eigenvalues -- 0.59349 0.59868 0.60670 0.61143 0.61814 Alpha virt. eigenvalues -- 0.61840 0.63106 0.63280 0.64167 0.64908 Alpha virt. eigenvalues -- 0.65300 0.65780 0.66888 0.67037 0.67676 Alpha virt. eigenvalues -- 0.68528 0.69716 0.70046 0.70885 0.72299 Alpha virt. eigenvalues -- 0.72558 0.73825 0.74606 0.75054 0.75547 Alpha virt. eigenvalues -- 0.75978 0.76090 0.77071 0.77884 0.78404 Alpha virt. eigenvalues -- 0.79020 0.79835 0.80242 0.80892 0.81574 Alpha virt. eigenvalues -- 0.82400 0.82788 0.83508 0.83896 0.84623 Alpha virt. eigenvalues -- 0.85167 0.85954 0.86826 0.87153 0.87696 Alpha virt. eigenvalues -- 0.88304 0.89275 0.89724 0.90578 0.90829 Alpha virt. eigenvalues -- 0.91199 0.91769 0.92785 0.93493 0.94110 Alpha virt. eigenvalues -- 0.94752 0.95256 0.95530 0.95971 0.96875 Alpha virt. eigenvalues -- 0.97173 0.97379 0.98087 0.98655 0.99054 Alpha virt. eigenvalues -- 0.99788 1.00184 1.00580 1.01880 1.01984 Alpha virt. eigenvalues -- 1.03438 1.03780 1.04303 1.04700 1.05494 Alpha virt. eigenvalues -- 1.05769 1.06513 1.06716 1.07070 1.08386 Alpha virt. eigenvalues -- 1.08947 1.09674 1.10442 1.10949 1.11358 Alpha virt. eigenvalues -- 1.12213 1.12317 1.13092 1.13734 1.14479 Alpha virt. eigenvalues -- 1.15096 1.15840 1.16136 1.16309 1.17709 Alpha virt. eigenvalues -- 1.18157 1.19230 1.19340 1.20313 1.21978 Alpha virt. eigenvalues -- 1.22622 1.22927 1.24036 1.24867 1.25595 Alpha virt. eigenvalues -- 1.26005 1.26478 1.27066 1.27727 1.28913 Alpha virt. eigenvalues -- 1.29448 1.29915 1.31347 1.32089 1.32761 Alpha virt. eigenvalues -- 1.33163 1.33365 1.34255 1.35754 1.36184 Alpha virt. eigenvalues -- 1.36891 1.37514 1.38746 1.39455 1.39660 Alpha virt. eigenvalues -- 1.40912 1.41770 1.42327 1.42987 1.43477 Alpha virt. eigenvalues -- 1.44349 1.45260 1.45873 1.46374 1.46833 Alpha virt. eigenvalues -- 1.47817 1.48510 1.49180 1.50248 1.50663 Alpha virt. eigenvalues -- 1.51665 1.51841 1.52308 1.53346 1.54183 Alpha virt. eigenvalues -- 1.55315 1.55683 1.55967 1.56372 1.57431 Alpha virt. eigenvalues -- 1.57860 1.58545 1.59484 1.60024 1.60401 Alpha virt. eigenvalues -- 1.61683 1.62073 1.62727 1.63037 1.63602 Alpha virt. eigenvalues -- 1.64325 1.64981 1.65417 1.66608 1.66933 Alpha virt. eigenvalues -- 1.67469 1.68031 1.68859 1.69932 1.70406 Alpha virt. eigenvalues -- 1.71511 1.72080 1.72878 1.73866 1.74139 Alpha virt. eigenvalues -- 1.75592 1.76088 1.76324 1.77099 1.78681 Alpha virt. eigenvalues -- 1.79154 1.79246 1.81243 1.81498 1.82007 Alpha virt. eigenvalues -- 1.82467 1.83243 1.83808 1.84757 1.85288 Alpha virt. eigenvalues -- 1.85524 1.86621 1.87152 1.87786 1.88966 Alpha virt. eigenvalues -- 1.89384 1.90508 1.91385 1.92574 1.93673 Alpha virt. eigenvalues -- 1.94195 1.94830 1.95673 1.97437 1.98156 Alpha virt. eigenvalues -- 1.99280 2.00068 2.00421 2.02444 2.02976 Alpha virt. eigenvalues -- 2.03714 2.05300 2.05605 2.06745 2.07066 Alpha virt. eigenvalues -- 2.07142 2.09354 2.10220 2.11734 2.12630 Alpha virt. eigenvalues -- 2.13179 2.14189 2.15129 2.16649 2.17605 Alpha virt. eigenvalues -- 2.19509 2.20306 2.20908 2.22385 2.22485 Alpha virt. eigenvalues -- 2.23367 2.24925 2.26034 2.27083 2.27288 Alpha virt. eigenvalues -- 2.29094 2.30189 2.30612 2.31890 2.33426 Alpha virt. eigenvalues -- 2.34855 2.35653 2.35917 2.38969 2.40018 Alpha virt. eigenvalues -- 2.41133 2.41727 2.42591 2.43556 2.44821 Alpha virt. eigenvalues -- 2.46277 2.48256 2.48640 2.49563 2.52262 Alpha virt. eigenvalues -- 2.53316 2.54870 2.56216 2.58053 2.59919 Alpha virt. eigenvalues -- 2.61138 2.63067 2.64076 2.66309 2.66607 Alpha virt. eigenvalues -- 2.68446 2.69432 2.72520 2.76509 2.77644 Alpha virt. eigenvalues -- 2.79220 2.79925 2.81319 2.84008 2.86200 Alpha virt. eigenvalues -- 2.87682 2.88924 2.90736 2.91691 2.92661 Alpha virt. eigenvalues -- 2.94468 2.95490 2.97527 3.00677 3.03268 Alpha virt. eigenvalues -- 3.03857 3.05306 3.06751 3.09732 3.11363 Alpha virt. eigenvalues -- 3.13492 3.14776 3.16611 3.20440 3.21080 Alpha virt. eigenvalues -- 3.22881 3.25062 3.28393 3.29519 3.30479 Alpha virt. eigenvalues -- 3.31435 3.32103 3.33936 3.34770 3.37161 Alpha virt. eigenvalues -- 3.38253 3.39133 3.39986 3.42841 3.44065 Alpha virt. eigenvalues -- 3.46383 3.47822 3.48490 3.49842 3.50740 Alpha virt. eigenvalues -- 3.52164 3.52660 3.53331 3.54334 3.55272 Alpha virt. eigenvalues -- 3.56822 3.57390 3.57902 3.58250 3.58704 Alpha virt. eigenvalues -- 3.61451 3.62508 3.64659 3.65901 3.66887 Alpha virt. eigenvalues -- 3.67847 3.68226 3.69306 3.69568 3.70118 Alpha virt. eigenvalues -- 3.71889 3.72318 3.73088 3.74553 3.76195 Alpha virt. eigenvalues -- 3.77851 3.78651 3.79236 3.80276 3.80728 Alpha virt. eigenvalues -- 3.83083 3.83490 3.83897 3.86812 3.87340 Alpha virt. eigenvalues -- 3.88812 3.89741 3.90048 3.90893 3.92211 Alpha virt. eigenvalues -- 3.92901 3.94874 3.96312 3.97174 3.97503 Alpha virt. eigenvalues -- 3.99997 4.01278 4.02335 4.03540 4.04626 Alpha virt. eigenvalues -- 4.05025 4.05351 4.06905 4.08459 4.09469 Alpha virt. eigenvalues -- 4.10492 4.11589 4.11744 4.13326 4.15902 Alpha virt. eigenvalues -- 4.16358 4.18250 4.19279 4.21605 4.21835 Alpha virt. eigenvalues -- 4.23939 4.24679 4.25096 4.26294 4.26777 Alpha virt. eigenvalues -- 4.29252 4.30644 4.31561 4.32395 4.33276 Alpha virt. eigenvalues -- 4.34895 4.35957 4.39073 4.40276 4.41587 Alpha virt. eigenvalues -- 4.43387 4.44094 4.44685 4.46839 4.47579 Alpha virt. eigenvalues -- 4.48116 4.50914 4.51927 4.52895 4.54585 Alpha virt. eigenvalues -- 4.56514 4.57705 4.58837 4.60407 4.61204 Alpha virt. eigenvalues -- 4.62795 4.64194 4.64848 4.66891 4.67623 Alpha virt. eigenvalues -- 4.69873 4.70933 4.72021 4.73740 4.74575 Alpha virt. eigenvalues -- 4.76164 4.76953 4.78771 4.80347 4.80766 Alpha virt. eigenvalues -- 4.84219 4.84673 4.85495 4.87302 4.88066 Alpha virt. eigenvalues -- 4.89719 4.92020 4.92548 4.93979 4.97097 Alpha virt. eigenvalues -- 4.98045 5.00056 5.01079 5.02711 5.03039 Alpha virt. eigenvalues -- 5.04073 5.06133 5.06435 5.07068 5.09102 Alpha virt. eigenvalues -- 5.10729 5.12405 5.13698 5.14618 5.15293 Alpha virt. eigenvalues -- 5.17813 5.18988 5.19624 5.22269 5.23149 Alpha virt. eigenvalues -- 5.23611 5.25764 5.27627 5.28552 5.31066 Alpha virt. eigenvalues -- 5.31805 5.33546 5.35138 5.35923 5.37465 Alpha virt. eigenvalues -- 5.38729 5.39383 5.42121 5.43712 5.44431 Alpha virt. eigenvalues -- 5.45984 5.50403 5.51084 5.52534 5.54309 Alpha virt. eigenvalues -- 5.57104 5.58943 5.61016 5.61852 5.63373 Alpha virt. eigenvalues -- 5.65866 5.70639 5.74252 5.78159 5.79134 Alpha virt. eigenvalues -- 5.81521 5.84703 5.85804 5.87226 5.88924 Alpha virt. eigenvalues -- 5.89304 5.94671 5.98619 6.00666 6.02058 Alpha virt. eigenvalues -- 6.03300 6.06329 6.08604 6.09741 6.14566 Alpha virt. eigenvalues -- 6.16850 6.18588 6.29248 6.31453 6.40211 Alpha virt. eigenvalues -- 6.44073 6.47624 6.50781 6.53553 6.56690 Alpha virt. eigenvalues -- 6.58281 6.62022 6.64737 6.67590 6.68303 Alpha virt. eigenvalues -- 6.68979 6.71563 6.73118 6.74047 6.75287 Alpha virt. eigenvalues -- 6.79283 6.82834 6.91041 6.98440 7.00423 Alpha virt. eigenvalues -- 7.02706 7.04612 7.05946 7.07264 7.13764 Alpha virt. eigenvalues -- 7.16109 7.17558 7.23228 7.24284 7.35969 Alpha virt. eigenvalues -- 7.37313 7.41241 7.50982 7.52730 7.60264 Alpha virt. eigenvalues -- 7.68002 7.81871 7.94903 7.99784 8.07152 Alpha virt. eigenvalues -- 8.33593 8.42916 14.38352 14.70835 16.66351 Alpha virt. eigenvalues -- 17.34929 17.73620 18.06493 18.30119 18.78366 Alpha virt. eigenvalues -- 19.49957 Beta occ. eigenvalues -- -19.32125 -19.29829 -19.25933 -10.35711 -10.34618 Beta occ. eigenvalues -- -10.30364 -10.30103 -10.28213 -10.27261 -1.23726 Beta occ. eigenvalues -- -1.13432 -0.97499 -0.91521 -0.86822 -0.79824 Beta occ. eigenvalues -- -0.76491 -0.71036 -0.67044 -0.61498 -0.60179 Beta occ. eigenvalues -- -0.57452 -0.56032 -0.54216 -0.53818 -0.50652 Beta occ. eigenvalues -- -0.49115 -0.47012 -0.46650 -0.46132 -0.45534 Beta occ. eigenvalues -- -0.44776 -0.43387 -0.40863 -0.40176 -0.37078 Beta occ. eigenvalues -- -0.33502 Beta virt. eigenvalues -- -0.04498 0.02562 0.03435 0.03854 0.04343 Beta virt. eigenvalues -- 0.05043 0.05445 0.05745 0.06323 0.06676 Beta virt. eigenvalues -- 0.07490 0.07606 0.08500 0.08787 0.09897 Beta virt. eigenvalues -- 0.10224 0.10998 0.11444 0.12113 0.12231 Beta virt. eigenvalues -- 0.12612 0.12743 0.13018 0.13949 0.14069 Beta virt. eigenvalues -- 0.14435 0.15055 0.15206 0.15451 0.15865 Beta virt. eigenvalues -- 0.16206 0.17147 0.17946 0.18210 0.18307 Beta virt. eigenvalues -- 0.19573 0.19932 0.20590 0.20863 0.21572 Beta virt. eigenvalues -- 0.21728 0.22384 0.23041 0.23533 0.23908 Beta virt. eigenvalues -- 0.24423 0.24603 0.24986 0.25733 0.26032 Beta virt. eigenvalues -- 0.26585 0.26780 0.27154 0.28071 0.28358 Beta virt. eigenvalues -- 0.29117 0.29334 0.29912 0.30622 0.30679 Beta virt. eigenvalues -- 0.31289 0.31668 0.32092 0.32614 0.32804 Beta virt. eigenvalues -- 0.33677 0.33816 0.34543 0.34999 0.35345 Beta virt. eigenvalues -- 0.36101 0.36232 0.36996 0.37154 0.37540 Beta virt. eigenvalues -- 0.38635 0.38907 0.38999 0.39566 0.39946 Beta virt. eigenvalues -- 0.40149 0.40794 0.41379 0.41885 0.42248 Beta virt. eigenvalues -- 0.42611 0.42902 0.43452 0.43869 0.44022 Beta virt. eigenvalues -- 0.44431 0.44986 0.45817 0.46390 0.46736 Beta virt. eigenvalues -- 0.47358 0.47834 0.48463 0.48735 0.49286 Beta virt. eigenvalues -- 0.49728 0.50099 0.50572 0.50746 0.51362 Beta virt. eigenvalues -- 0.51587 0.51982 0.52936 0.53571 0.53671 Beta virt. eigenvalues -- 0.54041 0.54688 0.55166 0.55476 0.55679 Beta virt. eigenvalues -- 0.56502 0.57266 0.57844 0.58156 0.58475 Beta virt. eigenvalues -- 0.59160 0.59499 0.60017 0.60847 0.61262 Beta virt. eigenvalues -- 0.61929 0.61952 0.63199 0.63386 0.64279 Beta virt. eigenvalues -- 0.64985 0.65395 0.65980 0.66950 0.67214 Beta virt. eigenvalues -- 0.67752 0.68705 0.69806 0.70166 0.70958 Beta virt. eigenvalues -- 0.72461 0.72609 0.73884 0.74693 0.75134 Beta virt. eigenvalues -- 0.75589 0.76051 0.76351 0.77126 0.77983 Beta virt. eigenvalues -- 0.78465 0.79099 0.79872 0.80284 0.81008 Beta virt. eigenvalues -- 0.81692 0.82486 0.82895 0.83582 0.83982 Beta virt. eigenvalues -- 0.84759 0.85227 0.85991 0.86935 0.87257 Beta virt. eigenvalues -- 0.87788 0.88382 0.89341 0.89827 0.90624 Beta virt. eigenvalues -- 0.90945 0.91272 0.91876 0.92885 0.93575 Beta virt. eigenvalues -- 0.94210 0.94828 0.95394 0.95638 0.96140 Beta virt. eigenvalues -- 0.96970 0.97266 0.97504 0.98183 0.98734 Beta virt. eigenvalues -- 0.99166 0.99886 1.00258 1.00653 1.01992 Beta virt. eigenvalues -- 1.02089 1.03568 1.04112 1.04383 1.04876 Beta virt. eigenvalues -- 1.05561 1.05853 1.06578 1.06797 1.07244 Beta virt. eigenvalues -- 1.08574 1.08977 1.09730 1.10563 1.11054 Beta virt. eigenvalues -- 1.11445 1.12285 1.12478 1.13186 1.13806 Beta virt. eigenvalues -- 1.14533 1.15174 1.15913 1.16257 1.16446 Beta virt. eigenvalues -- 1.17750 1.18215 1.19298 1.19447 1.20389 Beta virt. eigenvalues -- 1.22044 1.22645 1.23012 1.24218 1.24922 Beta virt. eigenvalues -- 1.25700 1.26039 1.26555 1.27135 1.27816 Beta virt. eigenvalues -- 1.29018 1.29479 1.29988 1.31428 1.32162 Beta virt. eigenvalues -- 1.32853 1.33213 1.33484 1.34343 1.35877 Beta virt. eigenvalues -- 1.36305 1.36982 1.37612 1.38808 1.39542 Beta virt. eigenvalues -- 1.39735 1.41017 1.41804 1.42408 1.43085 Beta virt. eigenvalues -- 1.43511 1.44393 1.45306 1.46023 1.46420 Beta virt. eigenvalues -- 1.46929 1.47858 1.48565 1.49308 1.50305 Beta virt. eigenvalues -- 1.50770 1.51761 1.51901 1.52440 1.53431 Beta virt. eigenvalues -- 1.54323 1.55417 1.55793 1.56082 1.56593 Beta virt. eigenvalues -- 1.57516 1.57968 1.58752 1.59555 1.60133 Beta virt. eigenvalues -- 1.60537 1.61784 1.62112 1.62798 1.63091 Beta virt. eigenvalues -- 1.63674 1.64451 1.65073 1.65541 1.66721 Beta virt. eigenvalues -- 1.67078 1.67588 1.68136 1.68988 1.70060 Beta virt. eigenvalues -- 1.70624 1.71644 1.72436 1.72964 1.74073 Beta virt. eigenvalues -- 1.74326 1.75751 1.76224 1.76596 1.77367 Beta virt. eigenvalues -- 1.78797 1.79282 1.79376 1.81299 1.81641 Beta virt. eigenvalues -- 1.82144 1.82620 1.83430 1.84113 1.84969 Beta virt. eigenvalues -- 1.85529 1.85720 1.86787 1.87252 1.87904 Beta virt. eigenvalues -- 1.89080 1.89529 1.90648 1.91534 1.92656 Beta virt. eigenvalues -- 1.93844 1.94322 1.95007 1.95896 1.97603 Beta virt. eigenvalues -- 1.98300 1.99436 2.00363 2.00632 2.02607 Beta virt. eigenvalues -- 2.03230 2.03844 2.05443 2.05772 2.06888 Beta virt. eigenvalues -- 2.07207 2.07274 2.09473 2.10420 2.11928 Beta virt. eigenvalues -- 2.12802 2.13265 2.14541 2.15353 2.16816 Beta virt. eigenvalues -- 2.17786 2.19714 2.20374 2.21117 2.22579 Beta virt. eigenvalues -- 2.22774 2.23541 2.25067 2.26196 2.27235 Beta virt. eigenvalues -- 2.27476 2.29296 2.30489 2.30869 2.32117 Beta virt. eigenvalues -- 2.33652 2.35057 2.35791 2.36152 2.39189 Beta virt. eigenvalues -- 2.40236 2.41381 2.41988 2.42900 2.43795 Beta virt. eigenvalues -- 2.45089 2.46456 2.48606 2.48780 2.49858 Beta virt. eigenvalues -- 2.52486 2.53743 2.55258 2.56502 2.58299 Beta virt. eigenvalues -- 2.60540 2.61475 2.63296 2.64354 2.66540 Beta virt. eigenvalues -- 2.66800 2.68677 2.69714 2.72740 2.76727 Beta virt. eigenvalues -- 2.77884 2.79450 2.80168 2.81572 2.84232 Beta virt. eigenvalues -- 2.86393 2.87882 2.89273 2.90883 2.92051 Beta virt. eigenvalues -- 2.93015 2.94808 2.95996 2.97794 3.00856 Beta virt. eigenvalues -- 3.03561 3.04148 3.05549 3.07034 3.09962 Beta virt. eigenvalues -- 3.11638 3.13877 3.15079 3.17022 3.20732 Beta virt. eigenvalues -- 3.21478 3.23127 3.25434 3.28795 3.29653 Beta virt. eigenvalues -- 3.30738 3.31702 3.32349 3.34286 3.34895 Beta virt. eigenvalues -- 3.37386 3.38459 3.39485 3.40182 3.43074 Beta virt. eigenvalues -- 3.44283 3.46518 3.48140 3.48891 3.50035 Beta virt. eigenvalues -- 3.50948 3.52407 3.52913 3.53426 3.54694 Beta virt. eigenvalues -- 3.55532 3.56983 3.57543 3.58372 3.58409 Beta virt. eigenvalues -- 3.58900 3.61785 3.62651 3.64838 3.66014 Beta virt. eigenvalues -- 3.67226 3.68130 3.68549 3.69524 3.69866 Beta virt. eigenvalues -- 3.70293 3.72221 3.72551 3.73236 3.74826 Beta virt. eigenvalues -- 3.76499 3.78041 3.78952 3.79475 3.80527 Beta virt. eigenvalues -- 3.80883 3.83277 3.83660 3.84106 3.87007 Beta virt. eigenvalues -- 3.87524 3.89329 3.90186 3.90474 3.91157 Beta virt. eigenvalues -- 3.92486 3.93038 3.95279 3.96568 3.97292 Beta virt. eigenvalues -- 3.97828 4.00277 4.01439 4.02635 4.03692 Beta virt. eigenvalues -- 4.04936 4.05367 4.05941 4.07086 4.08628 Beta virt. eigenvalues -- 4.09589 4.10867 4.11812 4.11861 4.13556 Beta virt. eigenvalues -- 4.16413 4.16611 4.18491 4.19622 4.21783 Beta virt. eigenvalues -- 4.22223 4.24212 4.24826 4.25421 4.26581 Beta virt. eigenvalues -- 4.27274 4.29596 4.31024 4.31770 4.32666 Beta virt. eigenvalues -- 4.33495 4.35025 4.36208 4.39305 4.40465 Beta virt. eigenvalues -- 4.41726 4.43504 4.44317 4.44827 4.47061 Beta virt. eigenvalues -- 4.47763 4.48299 4.51112 4.52227 4.53091 Beta virt. eigenvalues -- 4.54712 4.56684 4.57801 4.58872 4.60641 Beta virt. eigenvalues -- 4.61297 4.63309 4.64251 4.65052 4.67060 Beta virt. eigenvalues -- 4.67746 4.70130 4.71064 4.72250 4.73917 Beta virt. eigenvalues -- 4.74702 4.76387 4.77276 4.79077 4.80542 Beta virt. eigenvalues -- 4.80938 4.84572 4.84974 4.85637 4.87436 Beta virt. eigenvalues -- 4.88483 4.89802 4.92188 4.92831 4.94059 Beta virt. eigenvalues -- 4.97395 4.98316 5.00235 5.01206 5.02840 Beta virt. eigenvalues -- 5.03191 5.04290 5.06510 5.06725 5.07418 Beta virt. eigenvalues -- 5.09162 5.10989 5.12633 5.13825 5.14838 Beta virt. eigenvalues -- 5.15373 5.18012 5.19150 5.19761 5.22323 Beta virt. eigenvalues -- 5.23472 5.23792 5.25966 5.27812 5.28650 Beta virt. eigenvalues -- 5.31295 5.32013 5.33694 5.35196 5.36073 Beta virt. eigenvalues -- 5.37601 5.38954 5.39457 5.42283 5.43946 Beta virt. eigenvalues -- 5.44709 5.46092 5.50553 5.51207 5.52775 Beta virt. eigenvalues -- 5.54563 5.57383 5.59067 5.61095 5.62172 Beta virt. eigenvalues -- 5.63603 5.66211 5.71047 5.74486 5.78333 Beta virt. eigenvalues -- 5.79615 5.82479 5.84901 5.86276 5.87564 Beta virt. eigenvalues -- 5.89334 5.89538 5.94898 5.98739 6.00802 Beta virt. eigenvalues -- 6.02186 6.03675 6.06542 6.08723 6.09852 Beta virt. eigenvalues -- 6.14812 6.16975 6.18961 6.29587 6.32153 Beta virt. eigenvalues -- 6.41300 6.45133 6.47877 6.51267 6.53858 Beta virt. eigenvalues -- 6.57083 6.58349 6.62372 6.64974 6.68451 Beta virt. eigenvalues -- 6.68711 6.69217 6.71878 6.73891 6.74372 Beta virt. eigenvalues -- 6.76388 6.79698 6.83378 6.92941 6.99059 Beta virt. eigenvalues -- 7.01382 7.03174 7.05375 7.06616 7.08056 Beta virt. eigenvalues -- 7.15315 7.17020 7.17812 7.23826 7.26460 Beta virt. eigenvalues -- 7.37384 7.37707 7.42615 7.52643 7.53431 Beta virt. eigenvalues -- 7.61895 7.68271 7.83311 7.95195 8.01508 Beta virt. eigenvalues -- 8.09123 8.33804 8.43443 14.39668 14.71164 Beta virt. eigenvalues -- 16.66542 17.35014 17.73840 18.06655 18.30247 Beta virt. eigenvalues -- 18.78513 19.50429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.696741 0.422552 0.370931 0.493002 -0.523517 -0.128561 2 H 0.422552 0.388688 0.005445 0.010364 -0.046659 -0.012396 3 H 0.370931 0.005445 0.438529 -0.037338 -0.023654 -0.094794 4 H 0.493002 0.010364 -0.037338 0.447906 -0.104929 0.020549 5 C -0.523517 -0.046659 -0.023654 -0.104929 6.259344 -0.445515 6 C -0.128561 -0.012396 -0.094794 0.020549 -0.445515 7.430694 7 H 0.060113 0.019604 0.009268 0.003281 -0.144255 0.072458 8 H -0.032578 -0.041822 -0.006529 -0.000780 0.139940 -0.023237 9 C -0.002277 0.000048 -0.005263 -0.000843 0.131955 -0.365649 10 H 0.005935 -0.000634 -0.004862 0.000993 -0.021794 0.006776 11 H -0.006766 -0.000673 -0.000532 -0.000990 0.005300 -0.026065 12 C 0.011559 0.007457 -0.000488 0.001019 -0.009043 0.080068 13 H 0.001973 0.000208 -0.002023 0.000302 0.019203 -0.037452 14 H -0.000231 -0.000218 0.003199 -0.000353 -0.013132 0.020459 15 C -0.108791 -0.051456 0.029698 -0.021850 -0.560379 0.118545 16 H 0.003405 -0.003092 0.001180 0.000264 -0.061688 -0.015039 17 H -0.016039 -0.004287 0.002581 -0.002571 -0.033267 -0.028169 18 H -0.033229 -0.004366 -0.000428 -0.009042 -0.000220 0.001245 19 O 0.044785 0.003839 0.015110 0.022886 -0.734062 0.190186 20 H -0.036537 -0.000297 -0.007369 -0.001437 0.030417 -0.022122 21 O 0.007637 0.004374 0.007299 0.001111 -0.040877 0.070611 22 O -0.007457 0.014859 0.005013 -0.000802 0.017604 -0.171242 7 8 9 10 11 12 1 C 0.060113 -0.032578 -0.002277 0.005935 -0.006766 0.011559 2 H 0.019604 -0.041822 0.000048 -0.000634 -0.000673 0.007457 3 H 0.009268 -0.006529 -0.005263 -0.004862 -0.000532 -0.000488 4 H 0.003281 -0.000780 -0.000843 0.000993 -0.000990 0.001019 5 C -0.144255 0.139940 0.131955 -0.021794 0.005300 -0.009043 6 C 0.072458 -0.023237 -0.365649 0.006776 -0.026065 0.080068 7 H 1.046221 -0.259208 -0.208779 0.014641 -0.047295 0.008674 8 H -0.259208 0.865926 0.041282 -0.063105 0.023446 -0.076422 9 C -0.208779 0.041282 6.213533 0.396035 0.472626 -0.088836 10 H 0.014641 -0.063105 0.396035 0.476036 -0.066236 0.020963 11 H -0.047295 0.023446 0.472626 -0.066236 0.489048 -0.091709 12 C 0.008674 -0.076422 -0.088836 0.020963 -0.091709 5.691199 13 H -0.010174 -0.009684 0.031862 0.018405 -0.016716 0.404089 14 H -0.002727 0.021372 -0.055099 -0.035718 0.011798 0.366143 15 C -0.091289 -0.028229 -0.058004 -0.007430 0.004499 -0.010339 16 H -0.024222 0.002340 0.005170 -0.000237 0.000746 -0.000590 17 H -0.004662 -0.013105 0.005140 0.000806 0.000717 -0.001105 18 H -0.001530 0.002286 -0.005455 -0.001599 0.000160 0.000812 19 O 0.017951 -0.017887 0.007424 0.028993 -0.004854 -0.014619 20 H -0.020285 0.007552 0.021640 -0.002486 0.001270 0.003462 21 O 0.035464 -0.099538 0.026898 0.002696 -0.004757 -0.064322 22 O -0.072596 -0.034956 0.016157 -0.003899 0.008640 -0.001166 13 14 15 16 17 18 1 C 0.001973 -0.000231 -0.108791 0.003405 -0.016039 -0.033229 2 H 0.000208 -0.000218 -0.051456 -0.003092 -0.004287 -0.004366 3 H -0.002023 0.003199 0.029698 0.001180 0.002581 -0.000428 4 H 0.000302 -0.000353 -0.021850 0.000264 -0.002571 -0.009042 5 C 0.019203 -0.013132 -0.560379 -0.061688 -0.033267 -0.000220 6 C -0.037452 0.020459 0.118545 -0.015039 -0.028169 0.001245 7 H -0.010174 -0.002727 -0.091289 -0.024222 -0.004662 -0.001530 8 H -0.009684 0.021372 -0.028229 0.002340 -0.013105 0.002286 9 C 0.031862 -0.055099 -0.058004 0.005170 0.005140 -0.005455 10 H 0.018405 -0.035718 -0.007430 -0.000237 0.000806 -0.001599 11 H -0.016716 0.011798 0.004499 0.000746 0.000717 0.000160 12 C 0.404089 0.366143 -0.010339 -0.000590 -0.001105 0.000812 13 H 0.461907 -0.067633 -0.005786 0.000018 -0.000420 -0.000215 14 H -0.067633 0.442541 0.001463 -0.000029 -0.000153 0.000145 15 C -0.005786 0.001463 6.950062 0.451774 0.446500 0.433796 16 H 0.000018 -0.000029 0.451774 0.368315 0.011475 -0.009182 17 H -0.000420 -0.000153 0.446500 0.011475 0.360908 -0.008348 18 H -0.000215 0.000145 0.433796 -0.009182 -0.008348 0.409689 19 O -0.001066 -0.000645 0.021803 0.006078 0.000514 -0.018218 20 H 0.000771 0.000088 0.001104 0.004263 -0.004058 0.012186 21 O -0.016325 0.016178 0.012462 0.000020 0.000965 0.000378 22 O -0.009138 0.001574 0.004119 0.000074 0.006808 0.001496 19 20 21 22 1 C 0.044785 -0.036537 0.007637 -0.007457 2 H 0.003839 -0.000297 0.004374 0.014859 3 H 0.015110 -0.007369 0.007299 0.005013 4 H 0.022886 -0.001437 0.001111 -0.000802 5 C -0.734062 0.030417 -0.040877 0.017604 6 C 0.190186 -0.022122 0.070611 -0.171242 7 H 0.017951 -0.020285 0.035464 -0.072596 8 H -0.017887 0.007552 -0.099538 -0.034956 9 C 0.007424 0.021640 0.026898 0.016157 10 H 0.028993 -0.002486 0.002696 -0.003899 11 H -0.004854 0.001270 -0.004757 0.008640 12 C -0.014619 0.003462 -0.064322 -0.001166 13 H -0.001066 0.000771 -0.016325 -0.009138 14 H -0.000645 0.000088 0.016178 0.001574 15 C 0.021803 0.001104 0.012462 0.004119 16 H 0.006078 0.004263 0.000020 0.000074 17 H 0.000514 -0.004058 0.000965 0.006808 18 H -0.018218 0.012186 0.000378 0.001496 19 O 9.218075 0.111318 0.004548 -0.002511 20 H 0.111318 0.755413 -0.000693 -0.000573 21 O 0.004548 -0.000693 8.717496 -0.258698 22 O -0.002511 -0.000573 -0.258698 9.003398 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010350 0.006285 -0.004695 0.002873 -0.013872 0.017689 2 H 0.006285 0.004686 -0.003807 0.001886 -0.011289 0.015679 3 H -0.004695 -0.003807 0.005705 -0.003244 0.008296 -0.006800 4 H 0.002873 0.001886 -0.003244 0.004473 -0.007719 0.003567 5 C -0.013872 -0.011289 0.008296 -0.007719 0.052423 -0.048783 6 C 0.017689 0.015679 -0.006800 0.003567 -0.048783 0.855313 7 H 0.003251 0.002055 -0.001895 0.000354 -0.002556 0.064019 8 H -0.007564 -0.002131 0.003131 0.000075 0.009167 -0.097924 9 C 0.000280 -0.001798 0.002134 -0.001000 0.014843 -0.106463 10 H -0.001122 -0.001240 0.000652 -0.000255 0.002974 -0.006580 11 H 0.002004 0.000674 0.000053 -0.000088 -0.006198 -0.007387 12 C -0.000123 0.001256 -0.001290 0.000413 -0.004252 0.032702 13 H -0.000238 -0.000161 -0.000026 0.000058 0.000584 -0.011317 14 H -0.000717 -0.000356 -0.000022 -0.000002 0.001491 -0.002919 15 C -0.002651 -0.001059 -0.000328 -0.000308 -0.002908 0.013448 16 H 0.000202 -0.000152 0.000200 0.000068 -0.000932 0.000353 17 H 0.000572 0.000626 -0.000362 0.000107 -0.002209 0.001779 18 H -0.001978 -0.000368 0.000249 -0.001165 0.003619 -0.001634 19 O -0.002168 -0.001203 0.000055 0.000614 -0.011170 -0.006873 20 H 0.001960 0.000840 -0.000537 0.000386 -0.012621 -0.009698 21 O 0.003498 0.002978 -0.001305 0.000413 -0.009917 0.037121 22 O -0.006866 -0.008365 0.002288 -0.000919 0.023783 -0.131648 7 8 9 10 11 12 1 C 0.003251 -0.007564 0.000280 -0.001122 0.002004 -0.000123 2 H 0.002055 -0.002131 -0.001798 -0.001240 0.000674 0.001256 3 H -0.001895 0.003131 0.002134 0.000652 0.000053 -0.001290 4 H 0.000354 0.000075 -0.001000 -0.000255 -0.000088 0.000413 5 C -0.002556 0.009167 0.014843 0.002974 -0.006198 -0.004252 6 C 0.064019 -0.097924 -0.106463 -0.006580 -0.007387 0.032702 7 H -0.054517 0.009652 0.008806 -0.004158 0.012268 -0.002552 8 H 0.009652 -0.073002 0.015822 0.005765 -0.009419 -0.006296 9 C 0.008806 0.015822 0.012373 0.000582 0.014870 -0.010541 10 H -0.004158 0.005765 0.000582 -0.004550 0.001251 0.000648 11 H 0.012268 -0.009419 0.014870 0.001251 0.029109 -0.007753 12 C -0.002552 -0.006296 -0.010541 0.000648 -0.007753 0.061649 13 H -0.001735 0.004196 0.005183 0.000729 -0.002742 -0.004046 14 H -0.001106 0.001322 0.000069 0.001682 -0.002808 0.000839 15 C -0.004154 0.002730 -0.003096 0.000212 -0.000056 0.000620 16 H -0.000450 0.001317 -0.000324 0.000001 -0.000184 -0.000045 17 H 0.000318 -0.001453 0.000061 0.000021 0.000133 0.000216 18 H -0.000586 -0.000216 0.000155 0.000046 0.000022 -0.000101 19 O 0.000942 0.000065 0.000733 -0.000487 0.001031 0.000354 20 H 0.004876 -0.002783 0.002300 0.000194 0.000560 -0.000204 21 O 0.004003 -0.004777 -0.011576 -0.003875 0.002448 -0.015337 22 O -0.018822 -0.004243 0.032867 0.003678 -0.001711 -0.009333 13 14 15 16 17 18 1 C -0.000238 -0.000717 -0.002651 0.000202 0.000572 -0.001978 2 H -0.000161 -0.000356 -0.001059 -0.000152 0.000626 -0.000368 3 H -0.000026 -0.000022 -0.000328 0.000200 -0.000362 0.000249 4 H 0.000058 -0.000002 -0.000308 0.000068 0.000107 -0.001165 5 C 0.000584 0.001491 -0.002908 -0.000932 -0.002209 0.003619 6 C -0.011317 -0.002919 0.013448 0.000353 0.001779 -0.001634 7 H -0.001735 -0.001106 -0.004154 -0.000450 0.000318 -0.000586 8 H 0.004196 0.001322 0.002730 0.001317 -0.001453 -0.000216 9 C 0.005183 0.000069 -0.003096 -0.000324 0.000061 0.000155 10 H 0.000729 0.001682 0.000212 0.000001 0.000021 0.000046 11 H -0.002742 -0.002808 -0.000056 -0.000184 0.000133 0.000022 12 C -0.004046 0.000839 0.000620 -0.000045 0.000216 -0.000101 13 H 0.001742 0.001428 0.000072 0.000038 -0.000036 -0.000007 14 H 0.001428 -0.002377 -0.000025 0.000030 -0.000053 0.000000 15 C 0.000072 -0.000025 0.005237 -0.000146 0.000291 0.000114 16 H 0.000038 0.000030 -0.000146 0.000583 -0.000627 -0.000902 17 H -0.000036 -0.000053 0.000291 -0.000627 0.001863 -0.000029 18 H -0.000007 0.000000 0.000114 -0.000902 -0.000029 0.003884 19 O 0.000036 -0.000086 0.001720 0.000984 -0.000016 -0.000765 20 H 0.000026 -0.000061 0.000089 -0.000555 0.000571 -0.000033 21 O -0.001720 0.000197 0.000392 -0.000132 0.000159 -0.000063 22 O 0.005575 0.001068 -0.001025 0.000610 -0.000305 0.000322 19 20 21 22 1 C -0.002168 0.001960 0.003498 -0.006866 2 H -0.001203 0.000840 0.002978 -0.008365 3 H 0.000055 -0.000537 -0.001305 0.002288 4 H 0.000614 0.000386 0.000413 -0.000919 5 C -0.011170 -0.012621 -0.009917 0.023783 6 C -0.006873 -0.009698 0.037121 -0.131648 7 H 0.000942 0.004876 0.004003 -0.018822 8 H 0.000065 -0.002783 -0.004777 -0.004243 9 C 0.000733 0.002300 -0.011576 0.032867 10 H -0.000487 0.000194 -0.003875 0.003678 11 H 0.001031 0.000560 0.002448 -0.001711 12 C 0.000354 -0.000204 -0.015337 -0.009333 13 H 0.000036 0.000026 -0.001720 0.005575 14 H -0.000086 -0.000061 0.000197 0.001068 15 C 0.001720 0.000089 0.000392 -0.001025 16 H 0.000984 -0.000555 -0.000132 0.000610 17 H -0.000016 0.000571 0.000159 -0.000305 18 H -0.000765 -0.000033 -0.000063 0.000322 19 O 0.061231 0.003011 0.000323 -0.000939 20 H 0.003011 0.001460 0.000272 -0.000530 21 O 0.000323 0.000272 0.111881 -0.042181 22 O -0.000939 -0.000530 -0.042181 0.546215 Mulliken charges and spin densities: 1 2 1 C -1.222651 0.006968 2 H 0.288461 0.005036 3 H 0.295026 -0.001549 4 H 0.179256 0.000587 5 C 2.159226 -0.017244 6 C -0.641350 0.603645 7 H 0.599345 0.018012 8 H 0.602935 -0.156567 9 C -0.579565 -0.023722 10 H 0.235721 -0.003832 11 H 0.248342 0.026077 12 C -0.236805 0.036822 13 H 0.237893 -0.002359 14 H 0.290977 -0.002405 15 C -1.532271 0.009168 16 H 0.258956 -0.000063 17 H 0.279771 0.001628 18 H 0.229639 0.000563 19 O -0.899647 0.047391 20 H 0.146371 -0.010476 21 O -0.422927 0.072801 22 O -0.516702 0.389519 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.459908 0.011042 5 C 2.159226 -0.017244 6 C -0.042005 0.621657 9 C -0.095502 -0.001476 12 C 0.292066 0.032058 15 C -0.763906 0.011296 19 O -0.753276 0.036915 21 O -0.422927 0.072801 22 O 0.086233 0.232951 APT charges: 1 1 C -0.021953 2 H 0.020192 3 H 0.000930 4 H -0.000148 5 C 0.533304 6 C 0.220391 7 H -0.056639 8 H -0.179788 9 C -0.099137 10 H 0.005141 11 H 0.015314 12 C 0.440207 13 H -0.035367 14 H -0.000022 15 C -0.013212 16 H -0.021102 17 H 0.008098 18 H -0.009030 19 O -0.699940 20 H 0.247359 21 O -0.408145 22 O 0.053547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000980 5 C 0.533304 6 C 0.163751 9 C -0.078682 12 C 0.404818 15 C -0.035246 19 O -0.452580 21 O -0.408145 22 O -0.126241 Electronic spatial extent (au): = 1378.8831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9384 Y= 1.9514 Z= -1.8024 Tot= 2.8173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1923 YY= -57.9123 ZZ= -54.4845 XY= 7.9984 XZ= 2.5164 YZ= -2.4405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3293 YY= -1.0493 ZZ= 2.3785 XY= 7.9984 XZ= 2.5164 YZ= -2.4405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1584 YYY= 3.2452 ZZZ= -1.3375 XYY= 0.7035 XXY= 10.7030 XXZ= -9.2678 XZZ= -1.5987 YZZ= 3.5298 YYZ= -2.8235 XYZ= 6.7219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.2445 YYYY= -384.9055 ZZZZ= -259.8846 XXXY= 15.0131 XXXZ= 15.9389 YYYX= -12.2945 YYYZ= -7.7558 ZZZX= 4.3653 ZZZY= -1.0760 XXYY= -252.0129 XXZZ= -222.9891 YYZZ= -104.9107 XXYZ= -15.0573 YYXZ= 12.8049 ZZXY= -6.9010 N-N= 5.089414646006D+02 E-N=-2.098172889385D+03 KE= 4.592861634818D+02 Exact polarizability: 114.669 -2.215 89.878 3.876 -0.240 81.832 Approx polarizability: 107.016 -5.778 102.287 6.039 0.513 93.585 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00296 3.32863 1.18774 1.11031 2 H(1) 0.00009 0.38963 0.13903 0.12997 3 H(1) -0.00011 -0.49020 -0.17492 -0.16351 4 H(1) 0.00019 0.84295 0.30079 0.28118 5 C(13) 0.00013 0.15084 0.05382 0.05031 6 C(13) 0.06298 70.80165 25.26379 23.61689 7 H(1) -0.00443 -19.80850 -7.06816 -6.60740 8 H(1) -0.02354 -105.22210 -37.54586 -35.09832 9 C(13) -0.00266 -2.98517 -1.06518 -0.99574 10 H(1) 0.00034 1.52787 0.54518 0.50964 11 H(1) 0.01463 65.41434 23.34146 21.81988 12 C(13) 0.00421 4.73300 1.68885 1.57876 13 H(1) 0.00029 1.29308 0.46140 0.43132 14 H(1) -0.00024 -1.08817 -0.38829 -0.36297 15 C(13) -0.00046 -0.51650 -0.18430 -0.17228 16 H(1) -0.00002 -0.08329 -0.02972 -0.02778 17 H(1) 0.00034 1.50492 0.53699 0.50199 18 H(1) -0.00021 -0.94695 -0.33790 -0.31587 19 O(17) 0.01268 -7.68662 -2.74278 -2.56398 20 H(1) -0.00074 -3.30191 -1.17820 -1.10140 21 O(17) 0.02055 -12.45713 -4.44501 -4.15525 22 O(17) 0.03377 -20.47205 -7.30494 -6.82874 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001339 -0.006683 0.008021 2 Atom -0.001058 -0.002383 0.003441 3 Atom -0.002044 -0.003619 0.005663 4 Atom 0.001136 -0.001927 0.000791 5 Atom 0.009743 -0.007159 -0.002584 6 Atom -0.046992 0.376132 -0.329141 7 Atom -0.029714 -0.015334 0.045048 8 Atom 0.071417 0.033393 -0.104810 9 Atom -0.004794 0.026505 -0.021710 10 Atom -0.005124 0.003118 0.002006 11 Atom -0.004682 0.007779 -0.003097 12 Atom 0.033109 0.000698 -0.033807 13 Atom 0.002714 -0.000510 -0.002204 14 Atom 0.001369 0.002902 -0.004271 15 Atom 0.007987 -0.001403 -0.006584 16 Atom 0.004749 -0.002453 -0.002295 17 Atom 0.003362 0.001915 -0.005276 18 Atom 0.003316 -0.000943 -0.002373 19 Atom 0.141186 -0.088698 -0.052488 20 Atom 0.004953 -0.006967 0.002013 21 Atom 0.405260 -0.154464 -0.250796 22 Atom 1.036155 -0.149576 -0.886579 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000482 -0.009001 -0.002495 2 Atom 0.001209 -0.005075 -0.005164 3 Atom -0.001149 -0.003169 0.001186 4 Atom 0.000648 -0.003154 -0.001171 5 Atom 0.008129 -0.010192 -0.004656 6 Atom -0.463190 0.063325 -0.096888 7 Atom -0.019362 0.006949 -0.001630 8 Atom -0.155467 0.040995 -0.029398 9 Atom -0.018525 0.004061 0.001639 10 Atom 0.000187 0.001953 0.007360 11 Atom 0.004939 -0.001011 -0.002390 12 Atom -0.032336 0.014861 -0.006372 13 Atom 0.004478 -0.004581 -0.003890 14 Atom 0.005239 0.003822 0.003421 15 Atom 0.003448 0.000978 -0.000731 16 Atom 0.002634 0.003942 0.001460 17 Atom 0.005851 0.000750 0.000601 18 Atom 0.002054 -0.000724 -0.000326 19 Atom -0.082692 -0.120076 0.034679 20 Atom -0.008179 0.005156 -0.003869 21 Atom -0.214581 -0.062556 -0.012501 22 Atom -1.213655 0.089109 -0.051563 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -1.042 -0.372 -0.347 0.5343 0.7332 0.4206 1 C(13) Bbb -0.0060 -0.805 -0.287 -0.269 0.6732 -0.6700 0.3129 Bcc 0.0138 1.847 0.659 0.616 -0.5112 -0.1160 0.8516 Baa -0.0061 -3.276 -1.169 -1.093 0.4324 0.6780 0.5944 2 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.7811 -0.6110 0.1287 Bcc 0.0090 4.791 1.710 1.598 -0.4505 -0.4086 0.7938 Baa -0.0043 -2.271 -0.810 -0.757 0.5390 0.8393 0.0719 3 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 0.7694 -0.5252 0.3636 Bcc 0.0070 3.742 1.335 1.248 -0.3429 0.1407 0.9288 Baa -0.0026 -1.380 -0.493 -0.460 0.3942 0.6899 0.6072 4 H(1) Bbb -0.0018 -0.957 -0.341 -0.319 -0.5917 0.6961 -0.4066 Bcc 0.0044 2.337 0.834 0.780 0.7032 0.1990 -0.6826 Baa -0.0105 -1.413 -0.504 -0.471 -0.2817 0.9405 0.1898 5 C(13) Bbb -0.0083 -1.118 -0.399 -0.373 0.4996 -0.0251 0.8659 Bcc 0.0189 2.531 0.903 0.844 0.8192 0.3387 -0.4628 Baa -0.3449 -46.289 -16.517 -15.440 0.8164 0.4816 -0.3187 6 C(13) Bbb -0.3420 -45.896 -16.377 -15.309 0.2118 0.2636 0.9411 Bcc 0.6870 92.185 32.894 30.750 -0.5372 0.8358 -0.1132 Baa -0.0434 -23.176 -8.270 -7.731 0.8237 0.5644 -0.0543 7 H(1) Bbb -0.0025 -1.310 -0.468 -0.437 -0.5568 0.8233 0.1097 Bcc 0.0459 24.486 8.737 8.168 0.1066 -0.0601 0.9925 Baa -0.1150 -61.380 -21.902 -20.474 -0.3861 -0.2274 0.8940 8 H(1) Bbb -0.1018 -54.327 -19.385 -18.121 0.5487 0.7224 0.4208 Bcc 0.2169 115.706 41.287 38.596 0.7415 -0.6530 0.1542 Baa -0.0236 -3.165 -1.129 -1.056 -0.3591 -0.1629 0.9190 9 C(13) Bbb -0.0115 -1.546 -0.552 -0.516 0.8327 0.3887 0.3943 Bcc 0.0351 4.711 1.681 1.571 -0.4214 0.9069 -0.0040 Baa -0.0064 -3.394 -1.211 -1.132 0.7614 0.3881 -0.5192 10 H(1) Bbb -0.0037 -1.987 -0.709 -0.663 0.6410 -0.5702 0.5138 Bcc 0.0101 5.381 1.920 1.795 0.0966 0.7240 0.6830 Baa -0.0064 -3.421 -1.221 -1.141 0.9458 -0.3194 0.0581 11 H(1) Bbb -0.0036 -1.920 -0.685 -0.640 0.0081 0.2022 0.9793 Bcc 0.0100 5.341 1.906 1.782 0.3245 0.9258 -0.1938 Baa -0.0370 -4.961 -1.770 -1.655 -0.2166 -0.0208 0.9760 12 C(13) Bbb -0.0190 -2.544 -0.908 -0.849 0.4965 0.8585 0.1285 Bcc 0.0559 7.505 2.678 2.503 0.8406 -0.5124 0.1756 Baa -0.0055 -2.943 -1.050 -0.982 0.2231 0.4660 0.8562 13 H(1) Bbb -0.0035 -1.886 -0.673 -0.629 -0.6677 0.7130 -0.2141 Bcc 0.0091 4.829 1.723 1.611 0.7102 0.5240 -0.4702 Baa -0.0063 -3.358 -1.198 -1.120 -0.3685 -0.1323 0.9202 14 H(1) Bbb -0.0030 -1.624 -0.579 -0.542 -0.6871 0.7054 -0.1738 Bcc 0.0093 4.982 1.778 1.662 0.6261 0.6963 0.3509 Baa -0.0068 -0.919 -0.328 -0.306 -0.1108 0.2009 0.9733 15 C(13) Bbb -0.0023 -0.309 -0.110 -0.103 -0.2903 0.9301 -0.2250 Bcc 0.0091 1.228 0.438 0.409 0.9505 0.3075 0.0448 Baa -0.0041 -2.208 -0.788 -0.736 -0.3143 -0.2915 0.9034 16 H(1) Bbb -0.0033 -1.754 -0.626 -0.585 -0.3784 0.9113 0.1624 Bcc 0.0074 3.962 1.414 1.321 0.8706 0.2908 0.3968 Baa -0.0053 -2.851 -1.017 -0.951 -0.0665 -0.0290 0.9974 17 H(1) Bbb -0.0033 -1.737 -0.620 -0.580 -0.6608 0.7502 -0.0223 Bcc 0.0086 4.589 1.637 1.531 0.7476 0.6605 0.0690 Baa -0.0025 -1.318 -0.470 -0.439 0.0938 0.0854 0.9919 18 H(1) Bbb -0.0018 -0.945 -0.337 -0.315 -0.3794 0.9242 -0.0437 Bcc 0.0042 2.262 0.807 0.755 0.9205 0.3723 -0.1191 Baa -0.1169 8.458 3.018 2.821 0.4342 0.8230 0.3664 19 O(17) Bbb -0.1074 7.768 2.772 2.591 0.2378 -0.4970 0.8345 Bcc 0.2242 -16.226 -5.790 -5.412 0.8689 -0.2752 -0.4115 Baa -0.0112 -5.995 -2.139 -2.000 0.4237 0.9005 0.0980 20 H(1) Bbb -0.0016 -0.862 -0.307 -0.287 -0.4970 0.1406 0.8563 Bcc 0.0129 6.857 2.447 2.287 0.7573 -0.4115 0.5071 Baa -0.2758 19.959 7.122 6.658 0.2340 0.4996 0.8340 21 O(17) Bbb -0.2064 14.934 5.329 4.981 0.2269 0.8061 -0.5465 Bcc 0.4822 -34.893 -12.451 -11.639 0.9454 -0.3171 -0.0753 Baa -0.9081 65.710 23.447 21.919 0.5259 0.8284 -0.1928 22 O(17) Bbb -0.8898 64.388 22.975 21.478 0.0703 0.1835 0.9805 Bcc 1.7980 -130.099 -46.422 -43.396 0.8476 -0.5292 0.0383 --------------------------------------------------------------------------------- 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 ----1842.6084 -5.1638 -2.5716 -0.0009 -0.0008 -0.0003 Low frequencies --- 10.8589 49.3223 61.7286 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.2969669 13.3660079 26.3112501 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 -- -1842.6084 49.3080 61.6384 Red. masses -- 1.1087 3.2868 3.6378 Frc consts -- 2.2179 0.0047 0.0081 IR Inten -- 882.0525 1.8554 1.8020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 0.15 0.08 0.19 0.08 -0.01 2 1 0.00 0.00 0.00 0.06 0.27 0.21 0.34 0.17 -0.01 3 1 0.00 0.00 0.00 -0.35 0.29 0.10 0.09 0.17 -0.04 4 1 0.00 0.00 0.00 -0.13 -0.02 -0.03 0.24 -0.07 0.03 5 6 0.00 -0.01 0.00 -0.03 0.03 0.03 0.06 0.02 -0.01 6 6 -0.04 0.06 0.00 0.01 0.05 0.10 -0.01 0.12 -0.09 7 1 0.06 -0.10 -0.01 0.03 0.14 0.10 -0.10 0.20 -0.08 8 1 0.75 -0.62 0.16 -0.02 0.03 0.01 -0.04 0.09 -0.20 9 6 0.00 -0.01 0.00 0.03 -0.02 0.18 0.03 0.07 -0.07 10 1 0.00 -0.01 0.00 0.11 -0.16 0.24 -0.06 0.18 -0.13 11 1 -0.02 -0.01 -0.02 -0.01 0.07 0.30 0.19 0.02 -0.14 12 6 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 -0.05 0.15 13 1 0.01 0.01 0.00 -0.06 0.06 -0.05 0.15 -0.02 0.21 14 1 -0.01 0.01 0.00 0.09 -0.08 -0.01 -0.07 -0.13 0.29 15 6 0.00 0.00 0.00 0.10 -0.09 0.04 0.12 -0.08 0.07 16 1 0.00 0.00 0.00 0.21 -0.20 -0.01 0.05 -0.15 0.06 17 1 0.00 0.00 0.00 0.14 -0.07 0.21 0.20 -0.04 0.09 18 1 0.00 0.00 0.00 0.05 -0.07 -0.05 0.15 -0.14 0.11 19 8 0.00 0.00 0.00 -0.11 -0.01 -0.13 -0.05 -0.05 0.00 20 1 0.00 0.00 0.00 -0.08 -0.12 -0.17 -0.13 -0.11 0.01 21 8 0.02 0.02 0.02 0.09 -0.08 -0.11 -0.20 -0.09 0.07 22 8 -0.04 0.00 -0.02 -0.01 0.00 -0.12 -0.10 0.01 -0.11 4 5 6 A A A Frequencies -- 140.1295 201.6224 261.8520 Red. masses -- 3.7182 1.1270 1.2203 Frc consts -- 0.0430 0.0270 0.0493 IR Inten -- 4.9025 4.6750 2.0448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.04 0.01 0.02 0.00 -0.04 0.00 2 1 -0.17 -0.04 0.08 -0.48 -0.28 0.00 -0.15 -0.14 -0.02 3 1 0.09 0.02 -0.03 0.41 -0.21 -0.08 0.14 -0.13 0.00 4 1 -0.06 0.22 0.08 -0.09 0.51 0.13 -0.02 0.10 0.02 5 6 -0.02 -0.03 0.01 0.00 0.00 0.01 0.03 -0.02 0.00 6 6 -0.01 -0.13 -0.02 0.00 0.02 0.02 0.01 0.02 0.00 7 1 -0.02 -0.15 -0.02 0.00 0.01 0.02 -0.01 0.06 0.01 8 1 0.09 -0.10 -0.08 -0.01 0.02 0.01 -0.02 0.02 -0.03 9 6 -0.07 -0.06 -0.02 0.02 0.02 0.00 -0.01 0.03 0.02 10 1 -0.21 0.03 -0.09 0.02 0.06 -0.01 0.00 -0.01 0.04 11 1 -0.06 -0.11 -0.10 0.04 0.00 -0.03 -0.03 0.05 0.05 12 6 -0.03 0.05 0.19 0.01 -0.01 0.00 -0.02 0.01 -0.02 13 1 0.17 0.22 0.26 0.01 0.00 0.00 -0.06 -0.01 -0.04 14 1 -0.21 0.04 0.39 0.02 -0.02 0.01 0.01 0.00 -0.05 15 6 -0.14 0.00 0.11 0.05 -0.03 0.00 0.03 -0.03 0.02 16 1 -0.12 -0.07 0.08 -0.11 0.05 0.06 0.45 -0.28 -0.14 17 1 -0.25 -0.07 0.18 0.18 0.05 -0.16 -0.19 -0.18 0.48 18 1 -0.15 0.15 0.14 0.13 -0.21 0.08 -0.17 0.36 -0.24 19 8 0.10 0.06 -0.07 -0.03 -0.02 -0.01 0.06 0.00 -0.01 20 1 0.13 0.02 -0.09 0.14 0.07 -0.04 0.22 0.09 -0.03 21 8 -0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.05 0.02 -0.01 22 8 0.19 0.05 -0.21 -0.02 0.01 -0.02 -0.05 0.01 0.00 7 8 9 A A A Frequencies -- 272.4807 285.9136 318.7962 Red. masses -- 2.3838 1.7728 1.4296 Frc consts -- 0.1043 0.0854 0.0856 IR Inten -- 2.4132 8.3999 107.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.09 -0.04 -0.01 0.04 -0.04 -0.03 0.03 2 1 0.07 -0.06 -0.19 0.10 0.09 0.11 -0.11 -0.07 0.06 3 1 0.35 -0.06 -0.15 -0.25 0.08 0.11 0.00 -0.07 0.06 4 1 0.22 0.11 0.07 -0.07 -0.17 -0.08 -0.08 0.05 -0.01 5 6 0.01 0.00 -0.07 0.04 -0.03 0.02 0.03 -0.01 0.03 6 6 0.00 0.02 -0.04 0.00 -0.03 0.01 0.01 -0.01 0.02 7 1 0.06 0.15 -0.05 -0.02 -0.02 0.01 -0.02 0.01 0.02 8 1 0.00 0.03 -0.03 -0.02 -0.03 -0.03 0.00 -0.02 -0.02 9 6 -0.07 -0.04 0.18 -0.06 0.01 0.02 -0.02 0.01 0.00 10 1 -0.04 -0.30 0.25 -0.05 -0.05 0.04 -0.01 0.00 0.01 11 1 -0.14 0.12 0.41 -0.11 0.03 0.06 -0.06 0.01 0.00 12 6 -0.06 0.02 0.00 -0.07 0.02 -0.03 -0.03 0.01 -0.02 13 1 -0.17 0.06 -0.04 -0.11 0.00 -0.05 -0.06 -0.02 -0.03 14 1 -0.01 0.02 -0.05 -0.04 0.01 -0.07 -0.01 0.00 -0.04 15 6 -0.08 -0.02 0.07 0.08 -0.04 0.00 0.06 0.01 -0.01 16 1 -0.30 -0.03 0.11 -0.14 0.09 0.08 0.07 0.04 -0.01 17 1 -0.07 -0.01 -0.04 0.25 0.07 -0.23 0.10 0.04 -0.05 18 1 0.02 -0.05 0.26 0.18 -0.29 0.11 0.06 -0.07 -0.03 19 8 0.05 0.02 -0.11 0.14 0.04 -0.02 0.12 0.05 -0.02 20 1 -0.08 -0.10 -0.10 0.60 0.30 -0.08 -0.77 -0.53 0.08 21 8 0.03 0.01 -0.02 -0.08 0.02 -0.02 -0.05 0.01 0.00 22 8 -0.05 -0.02 0.06 -0.04 -0.01 -0.02 -0.01 -0.01 -0.02 10 11 12 A A A Frequencies -- 359.3754 389.6590 412.1303 Red. masses -- 2.5114 3.1451 2.7515 Frc consts -- 0.1911 0.2814 0.2754 IR Inten -- 1.1022 6.1283 1.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.17 0.04 0.02 0.02 0.03 0.08 -0.04 0.12 2 1 0.07 0.14 0.15 0.01 0.01 0.07 0.13 0.00 0.12 3 1 0.23 0.26 -0.17 0.05 0.04 -0.01 0.09 0.01 0.05 4 1 0.16 0.33 0.20 0.03 0.06 0.06 0.12 -0.07 0.19 5 6 0.00 -0.01 0.01 0.02 -0.03 0.02 0.04 -0.09 0.09 6 6 -0.02 -0.09 0.00 0.04 0.02 0.04 0.03 -0.01 0.13 7 1 0.04 -0.14 0.00 0.01 0.13 0.05 0.01 -0.07 0.13 8 1 0.00 -0.11 0.04 0.11 -0.07 -0.12 -0.07 0.02 0.10 9 6 -0.12 -0.06 0.03 0.07 -0.01 0.07 0.02 0.09 -0.01 10 1 -0.14 -0.10 0.03 0.23 -0.16 0.16 0.01 0.30 -0.07 11 1 -0.16 -0.05 0.06 -0.04 0.08 0.19 0.03 -0.04 -0.20 12 6 -0.11 0.00 0.00 0.02 -0.07 -0.14 0.01 0.04 0.03 13 1 -0.13 0.05 -0.01 -0.19 -0.44 -0.19 0.05 0.14 0.04 14 1 -0.12 0.03 0.00 0.24 -0.01 -0.43 0.00 -0.03 0.12 15 6 0.08 0.06 -0.16 -0.07 0.06 -0.01 -0.07 0.11 -0.06 16 1 0.34 0.15 -0.17 -0.09 0.17 0.03 -0.02 0.39 0.03 17 1 0.06 0.05 -0.13 -0.19 -0.01 -0.12 -0.28 0.00 -0.29 18 1 -0.04 0.05 -0.39 -0.06 0.15 0.03 -0.11 0.23 -0.09 19 8 -0.02 -0.02 0.08 -0.06 -0.07 -0.04 0.01 -0.11 -0.16 20 1 -0.02 0.06 0.11 0.07 -0.06 -0.07 0.17 -0.25 -0.25 21 8 0.00 -0.01 -0.02 -0.20 0.06 0.13 0.01 -0.01 -0.06 22 8 0.05 -0.06 0.00 0.16 0.03 -0.08 -0.11 0.00 0.00 13 14 15 A A A Frequencies -- 435.7142 503.1485 527.4025 Red. masses -- 2.6792 4.3269 2.4743 Frc consts -- 0.2997 0.6454 0.4055 IR Inten -- 3.3563 6.9566 9.4684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.02 -0.06 0.01 -0.05 0.02 0.05 -0.09 2 1 -0.14 0.09 0.42 -0.11 -0.02 0.05 0.10 0.11 -0.05 3 1 -0.19 0.29 -0.11 -0.16 -0.02 0.07 0.05 0.17 -0.28 4 1 -0.20 0.34 -0.11 -0.17 0.04 -0.25 0.11 0.05 0.10 5 6 0.07 -0.12 -0.07 0.10 0.03 -0.05 -0.09 -0.05 -0.06 6 6 0.03 0.05 -0.12 0.11 0.10 -0.02 0.02 0.00 0.17 7 1 -0.02 0.19 -0.11 0.13 0.15 -0.03 0.23 -0.13 0.14 8 1 0.02 0.09 -0.13 0.18 -0.05 -0.15 -0.05 0.01 0.19 9 6 0.05 0.00 0.01 -0.08 0.23 0.02 0.03 0.13 0.05 10 1 0.04 -0.17 0.06 -0.20 0.39 -0.05 0.06 0.47 -0.03 11 1 0.03 0.10 0.17 0.09 0.13 -0.14 0.10 -0.06 -0.24 12 6 0.06 0.03 0.01 -0.15 0.02 0.02 -0.01 -0.03 0.00 13 1 0.12 0.08 0.03 -0.28 0.10 -0.04 -0.18 -0.13 -0.06 14 1 0.03 0.00 0.08 -0.02 -0.08 -0.01 0.16 -0.05 -0.15 15 6 -0.10 -0.04 -0.04 0.00 0.06 0.08 -0.10 -0.15 -0.08 16 1 -0.17 0.02 -0.01 -0.14 0.02 0.10 -0.13 -0.25 -0.10 17 1 -0.26 -0.13 -0.13 -0.12 -0.01 0.07 -0.02 -0.11 0.00 18 1 -0.07 0.10 0.07 0.06 0.22 0.26 -0.07 -0.21 -0.05 19 8 0.10 -0.14 0.10 -0.05 -0.08 0.03 0.08 0.04 0.05 20 1 -0.05 -0.05 0.18 0.00 0.02 0.04 -0.09 0.08 0.12 21 8 0.01 0.02 -0.02 0.00 -0.04 -0.07 0.00 -0.02 0.01 22 8 -0.08 0.04 0.03 0.15 -0.28 0.04 0.00 0.02 -0.03 16 17 18 A A A Frequencies -- 545.1591 606.1258 767.3885 Red. masses -- 2.5445 2.6165 2.3502 Frc consts -- 0.4456 0.5664 0.8154 IR Inten -- 3.5507 0.5814 3.7234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 0.01 -0.01 0.05 0.03 -0.05 0.19 2 1 -0.02 0.01 -0.09 0.06 0.02 -0.04 0.01 -0.08 0.19 3 1 -0.03 -0.01 -0.03 0.09 0.01 -0.05 0.03 -0.11 0.27 4 1 -0.03 0.01 -0.15 0.10 -0.04 0.22 0.01 -0.07 0.15 5 6 0.04 0.05 -0.06 -0.10 -0.03 0.04 0.00 0.02 -0.01 6 6 0.16 -0.15 0.08 -0.04 0.03 0.01 0.11 0.01 -0.14 7 1 0.46 -0.50 0.03 -0.26 0.33 0.04 0.40 -0.43 -0.19 8 1 -0.11 -0.20 0.25 0.11 -0.08 -0.24 -0.05 0.03 0.15 9 6 0.06 -0.03 0.02 0.08 0.02 -0.01 0.00 0.11 -0.02 10 1 0.08 -0.14 0.06 0.20 -0.14 0.07 -0.13 -0.21 0.03 11 1 -0.18 0.01 0.07 -0.09 0.10 0.12 0.04 0.29 0.25 12 6 0.06 0.10 -0.01 0.11 0.10 -0.02 -0.01 0.00 0.01 13 1 0.20 0.21 0.04 0.40 0.30 0.08 -0.10 -0.08 -0.02 14 1 -0.01 -0.02 0.18 -0.05 -0.03 0.30 0.09 -0.04 -0.07 15 6 0.02 0.03 0.05 -0.06 -0.08 -0.06 -0.07 -0.08 -0.07 16 1 -0.07 -0.05 0.04 0.02 -0.08 -0.08 -0.05 -0.10 -0.08 17 1 0.00 0.02 0.09 0.04 -0.03 -0.04 -0.05 -0.08 -0.07 18 1 0.07 0.09 0.16 -0.10 -0.20 -0.17 -0.09 -0.12 -0.11 19 8 -0.07 -0.02 0.04 0.00 0.08 -0.01 -0.06 0.09 0.00 20 1 -0.09 0.05 0.07 0.01 0.04 -0.02 -0.05 0.07 -0.02 21 8 -0.13 0.06 -0.07 -0.10 0.07 -0.07 0.02 -0.04 0.02 22 8 -0.07 -0.02 -0.02 0.06 -0.17 0.05 -0.01 0.01 -0.02 19 20 21 A A A Frequencies -- 843.7852 891.3067 919.4047 Red. masses -- 1.9143 2.1140 2.4901 Frc consts -- 0.8030 0.9895 1.2402 IR Inten -- 9.8858 7.8312 13.9798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.07 -0.04 0.01 -0.02 -0.04 0.01 0.04 2 1 0.02 0.05 -0.13 0.03 0.06 -0.15 0.03 0.05 -0.16 3 1 0.02 0.05 -0.14 0.05 0.01 -0.11 0.08 -0.02 -0.02 4 1 0.03 0.00 0.04 0.06 -0.06 0.16 0.08 -0.10 0.25 5 6 -0.06 0.00 0.03 -0.10 0.00 0.03 -0.12 0.07 0.01 6 6 -0.08 0.05 0.03 0.04 -0.12 -0.12 0.04 0.06 -0.06 7 1 0.02 -0.39 0.01 -0.09 0.09 -0.10 0.27 -0.15 -0.09 8 1 -0.09 0.07 0.24 0.09 -0.05 -0.21 -0.05 -0.01 0.10 9 6 -0.07 0.13 -0.09 0.00 0.07 0.05 0.12 -0.06 0.02 10 1 0.11 -0.35 0.10 -0.24 0.13 -0.03 0.06 0.02 -0.01 11 1 -0.22 0.43 0.36 -0.10 -0.01 -0.06 0.55 -0.04 0.04 12 6 0.05 -0.03 -0.04 0.11 0.11 0.05 -0.13 -0.08 0.02 13 1 0.28 -0.06 0.07 -0.28 -0.10 -0.09 -0.11 0.11 0.01 14 1 -0.09 -0.03 0.12 0.50 0.01 -0.27 -0.21 -0.08 0.11 15 6 0.02 0.04 0.04 -0.01 0.07 0.06 -0.05 0.06 0.02 16 1 0.09 0.07 0.03 0.20 0.06 0.02 0.08 -0.10 -0.05 17 1 0.09 0.09 0.05 0.26 0.22 0.11 0.27 0.23 0.18 18 1 -0.01 -0.02 -0.04 -0.07 -0.20 -0.16 -0.06 -0.23 -0.11 19 8 0.07 -0.08 -0.01 0.02 -0.06 0.00 0.08 -0.12 -0.01 20 1 0.06 -0.09 -0.01 0.04 -0.02 0.01 0.05 -0.07 0.02 21 8 0.02 -0.06 0.04 0.02 -0.01 0.04 -0.04 0.07 -0.09 22 8 0.03 -0.01 -0.01 -0.06 -0.04 -0.03 0.04 0.03 0.04 22 23 24 A A A Frequencies -- 950.9792 961.7605 982.4956 Red. masses -- 1.5103 2.9515 2.2547 Frc consts -- 0.8047 1.6085 1.2823 IR Inten -- 2.5243 40.9599 28.2248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.05 -0.04 0.00 0.02 0.04 0.06 0.11 2 1 -0.13 0.01 -0.45 0.05 0.06 -0.11 -0.09 -0.04 -0.14 3 1 0.03 -0.23 0.38 0.08 0.01 -0.08 0.05 -0.24 0.50 4 1 -0.06 -0.13 -0.29 0.08 -0.07 0.23 -0.03 -0.11 -0.10 5 6 0.02 0.05 0.09 -0.02 0.03 0.00 0.00 0.16 -0.07 6 6 0.02 -0.01 0.00 0.13 -0.01 0.06 -0.05 0.04 0.03 7 1 -0.04 -0.02 0.00 -0.07 0.32 0.09 0.05 0.09 0.03 8 1 0.00 -0.01 0.00 0.00 0.05 -0.13 -0.07 -0.01 0.09 9 6 0.03 0.00 -0.01 0.11 -0.03 -0.09 -0.09 -0.04 0.02 10 1 -0.01 -0.04 -0.01 0.27 -0.21 0.01 -0.07 0.12 -0.02 11 1 0.07 0.02 0.03 -0.06 0.08 0.08 -0.26 -0.16 -0.17 12 6 -0.03 0.01 0.01 -0.17 0.13 -0.05 0.10 0.03 -0.03 13 1 -0.06 0.00 0.00 0.02 -0.01 0.05 0.10 -0.01 -0.02 14 1 -0.01 0.03 -0.03 -0.42 0.46 -0.12 0.08 0.04 -0.02 15 6 -0.04 -0.11 0.02 -0.01 0.01 -0.04 -0.04 0.02 -0.10 16 1 0.19 0.29 0.11 -0.13 -0.17 -0.07 -0.27 -0.39 -0.19 17 1 -0.17 -0.17 -0.31 0.02 0.02 0.10 0.07 0.06 0.19 18 1 -0.20 -0.09 -0.28 0.05 0.01 0.10 0.08 -0.02 0.14 19 8 0.02 -0.02 0.01 0.00 -0.02 0.00 0.06 -0.12 -0.01 20 1 0.02 -0.05 0.00 -0.01 0.03 0.02 -0.03 0.06 0.07 21 8 0.01 0.00 0.01 0.10 -0.03 0.16 -0.01 -0.02 0.02 22 8 -0.01 -0.01 -0.01 -0.09 -0.08 -0.10 0.00 -0.02 -0.01 25 26 27 A A A Frequencies -- 1015.8643 1023.8293 1061.2820 Red. masses -- 1.9490 1.3784 1.6861 Frc consts -- 1.1851 0.8513 1.1189 IR Inten -- 4.6398 2.9753 8.2144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.03 -0.07 0.02 0.02 -0.05 -0.01 0.03 2 1 0.05 0.11 -0.36 0.06 0.10 -0.26 0.05 0.05 -0.08 3 1 0.16 -0.07 -0.03 0.14 -0.03 -0.09 0.07 0.00 -0.09 4 1 0.13 -0.19 0.35 0.12 -0.15 0.33 0.07 -0.09 0.23 5 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 -0.04 -0.04 6 6 0.15 -0.08 0.02 -0.07 0.02 -0.02 0.03 0.11 -0.04 7 1 -0.08 0.34 0.06 -0.14 -0.26 -0.02 0.53 0.06 -0.09 8 1 0.30 -0.02 -0.31 -0.10 -0.02 0.10 -0.08 0.12 0.06 9 6 -0.08 0.06 -0.03 0.04 -0.02 0.00 -0.09 -0.06 0.05 10 1 -0.04 -0.08 0.02 -0.12 -0.06 -0.04 0.00 0.22 -0.01 11 1 -0.25 0.07 0.00 0.18 0.03 0.07 -0.10 -0.22 -0.20 12 6 0.00 -0.13 -0.01 0.01 0.05 0.05 0.06 0.00 -0.08 13 1 0.14 -0.05 0.04 -0.20 0.00 -0.04 0.24 0.06 0.00 14 1 -0.05 -0.25 0.16 0.19 0.02 -0.11 -0.19 0.14 0.04 15 6 0.02 -0.01 -0.02 0.10 -0.03 -0.04 0.04 -0.03 0.08 16 1 -0.09 -0.04 -0.01 -0.20 0.03 0.04 0.19 0.32 0.16 17 1 -0.07 -0.06 -0.01 -0.29 -0.24 -0.10 -0.08 -0.08 -0.18 18 1 0.05 0.09 0.09 0.17 0.38 0.26 -0.07 0.07 -0.10 19 8 -0.01 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 20 1 -0.06 0.11 0.06 -0.07 0.09 0.06 -0.08 0.15 0.07 21 8 0.00 -0.01 -0.05 -0.01 0.01 -0.01 0.00 0.01 0.05 22 8 0.00 0.09 0.05 0.01 -0.03 0.00 -0.01 -0.04 -0.03 28 29 30 A A A Frequencies -- 1096.2689 1114.8874 1147.1830 Red. masses -- 7.2342 2.2022 1.2224 Frc consts -- 5.1224 1.6128 0.9479 IR Inten -- 7.1548 30.4586 41.2020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 -0.02 -0.06 0.01 -0.03 0.00 2 1 -0.01 -0.01 0.03 0.08 0.07 -0.03 0.02 -0.02 0.13 3 1 -0.03 0.01 0.01 0.00 0.11 -0.26 -0.03 0.04 -0.05 4 1 -0.03 0.06 -0.10 0.03 0.06 0.11 0.01 0.03 0.04 5 6 0.01 0.00 0.04 0.05 0.03 0.13 -0.03 0.03 -0.03 6 6 0.03 0.00 0.05 0.10 0.16 0.05 0.05 0.02 0.01 7 1 -0.03 -0.17 0.05 0.17 -0.09 0.04 -0.09 0.47 0.04 8 1 -0.16 0.28 -0.23 0.06 0.13 -0.07 -0.29 -0.30 0.58 9 6 -0.11 0.01 -0.02 -0.07 -0.12 -0.08 0.00 -0.01 -0.07 10 1 -0.27 -0.17 -0.02 -0.36 -0.20 -0.14 -0.07 -0.17 -0.04 11 1 0.26 0.09 0.12 -0.11 -0.09 -0.03 -0.21 0.02 0.00 12 6 0.08 -0.30 0.14 0.05 0.04 0.04 -0.01 -0.01 0.06 13 1 0.09 -0.25 0.12 -0.19 -0.03 -0.06 -0.13 -0.10 0.02 14 1 0.08 -0.14 0.01 0.15 0.10 -0.13 0.15 -0.08 -0.03 15 6 -0.01 0.00 -0.03 -0.06 -0.02 -0.04 0.00 -0.02 0.03 16 1 -0.09 -0.11 -0.05 -0.07 -0.17 -0.08 0.08 0.11 0.06 17 1 -0.01 0.00 0.06 0.02 0.01 0.04 -0.03 -0.03 -0.09 18 1 0.04 0.00 0.06 -0.04 -0.14 -0.03 -0.05 -0.01 -0.07 19 8 -0.01 0.01 0.01 -0.01 0.02 0.03 0.01 -0.02 -0.01 20 1 0.05 -0.09 -0.04 0.27 -0.49 -0.21 -0.07 0.15 0.06 21 8 0.13 0.44 0.07 -0.03 -0.04 -0.03 0.00 0.02 -0.03 22 8 -0.13 -0.21 -0.19 0.01 0.00 0.02 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.0231 1214.2729 1224.3914 Red. masses -- 1.6095 1.8740 1.6059 Frc consts -- 1.2805 1.6280 1.4184 IR Inten -- 15.2567 22.8904 29.0721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.04 -0.07 -0.02 0.01 -0.06 -0.02 2 1 0.02 0.05 -0.09 0.03 -0.06 0.26 0.07 -0.01 0.23 3 1 0.04 0.02 -0.10 -0.16 0.14 -0.11 -0.09 0.10 -0.13 4 1 0.02 -0.03 0.06 -0.05 0.21 -0.05 0.00 0.15 0.05 5 6 0.04 0.02 0.10 -0.13 0.18 0.06 -0.01 0.14 0.01 6 6 0.00 -0.05 -0.12 -0.02 -0.03 -0.04 0.05 -0.05 0.03 7 1 -0.12 0.18 -0.09 0.26 -0.01 -0.08 -0.29 0.02 0.07 8 1 -0.25 -0.25 0.47 0.12 0.07 -0.31 0.09 -0.07 -0.03 9 6 -0.01 0.05 0.09 0.05 0.01 0.01 -0.09 0.01 0.02 10 1 0.05 0.23 0.06 0.21 0.05 0.05 -0.28 -0.01 -0.03 11 1 0.07 -0.05 -0.06 -0.42 -0.06 -0.11 0.66 0.10 0.15 12 6 0.00 -0.03 -0.08 -0.05 -0.01 0.02 0.06 0.01 -0.07 13 1 0.20 0.11 -0.01 0.00 -0.06 0.04 0.07 0.16 -0.08 14 1 -0.15 -0.06 0.12 0.09 -0.18 0.05 -0.15 0.17 -0.01 15 6 0.01 0.00 -0.05 0.06 -0.06 -0.01 0.00 -0.04 0.01 16 1 -0.13 -0.16 -0.07 -0.13 0.11 0.07 0.00 0.07 0.04 17 1 -0.06 -0.04 0.04 -0.23 -0.21 -0.14 -0.09 -0.09 -0.12 18 1 0.06 0.02 0.07 0.02 0.22 0.01 -0.07 0.01 -0.09 19 8 -0.01 0.02 0.03 0.03 -0.03 0.01 0.01 -0.03 -0.02 20 1 0.25 -0.44 -0.19 0.13 -0.22 -0.08 -0.10 0.16 0.08 21 8 0.01 0.01 0.04 0.02 0.01 0.00 -0.02 -0.03 0.02 22 8 0.00 0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1243.5341 1278.2157 1329.4827 Red. masses -- 1.7895 1.3883 1.3133 Frc consts -- 1.6304 1.3364 1.3676 IR Inten -- 12.1056 22.2453 27.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.00 0.03 0.01 -0.01 -0.02 0.00 0.02 2 1 0.17 0.11 0.03 -0.06 -0.04 0.01 0.04 0.04 -0.03 3 1 0.08 0.05 -0.23 -0.05 -0.01 0.09 0.06 -0.01 -0.04 4 1 0.06 0.02 0.27 -0.02 0.02 -0.10 0.01 -0.04 0.06 5 6 0.18 0.11 -0.03 -0.07 -0.05 0.02 0.06 0.02 -0.04 6 6 -0.03 0.03 -0.01 0.04 0.04 0.02 -0.06 -0.04 0.02 7 1 -0.38 -0.36 0.01 -0.10 -0.05 0.03 0.29 0.19 0.00 8 1 -0.04 0.07 -0.02 0.00 0.07 0.02 0.02 0.02 -0.03 9 6 0.06 0.00 0.05 0.06 -0.01 0.00 -0.08 -0.02 -0.07 10 1 0.02 0.07 0.02 -0.49 -0.10 -0.14 0.46 -0.06 0.09 11 1 -0.41 -0.12 -0.12 -0.13 -0.03 -0.03 0.31 0.06 0.04 12 6 -0.04 -0.02 -0.02 -0.02 -0.02 -0.09 -0.01 0.03 0.00 13 1 0.00 0.09 -0.01 -0.12 0.55 -0.18 -0.22 0.37 -0.12 14 1 0.04 -0.21 0.10 0.11 -0.45 0.21 0.31 -0.40 0.11 15 6 -0.07 -0.03 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.01 16 1 0.13 -0.02 -0.02 -0.04 0.02 0.01 0.06 -0.01 0.00 17 1 0.05 0.04 -0.11 0.00 0.00 0.06 0.02 0.02 -0.06 18 1 -0.15 -0.22 -0.21 0.04 0.06 0.06 -0.03 -0.02 -0.03 19 8 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.02 20 1 -0.11 0.20 0.08 -0.04 0.07 0.03 0.07 -0.13 -0.05 21 8 0.02 0.02 0.02 0.01 0.00 0.07 0.01 0.00 0.05 22 8 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 1360.9634 1382.5680 1397.6611 Red. masses -- 1.6071 1.2548 1.3596 Frc consts -- 1.7538 1.4132 1.5648 IR Inten -- 35.8679 4.0414 3.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 0.05 2 1 -0.02 -0.04 -0.20 -0.05 -0.03 0.06 0.12 0.06 -0.28 3 1 -0.08 0.17 -0.17 -0.01 -0.03 0.06 0.06 0.14 -0.24 4 1 -0.11 0.11 -0.22 0.04 -0.05 0.04 -0.15 0.11 -0.19 5 6 -0.01 -0.04 0.17 -0.02 0.00 -0.03 0.06 0.01 0.05 6 6 0.07 0.04 -0.06 0.02 0.00 -0.02 -0.10 -0.05 0.01 7 1 -0.08 -0.13 -0.04 -0.16 -0.09 0.00 0.46 0.28 -0.03 8 1 0.00 0.04 0.09 0.01 0.00 0.02 -0.05 -0.06 -0.07 9 6 -0.07 -0.02 0.00 0.00 0.03 -0.01 0.07 0.02 -0.02 10 1 0.46 0.05 0.13 0.27 -0.05 0.09 -0.32 0.05 -0.13 11 1 0.02 -0.09 -0.09 -0.20 -0.04 -0.12 -0.11 0.15 0.16 12 6 0.00 0.01 0.02 0.08 -0.10 0.05 0.02 -0.05 0.01 13 1 -0.10 0.06 -0.03 -0.45 0.51 -0.21 -0.08 0.19 -0.06 14 1 0.08 -0.08 0.03 -0.28 0.42 -0.11 -0.14 0.20 -0.08 15 6 0.01 0.03 -0.04 0.01 0.00 0.01 0.01 0.03 0.00 16 1 -0.14 -0.10 -0.04 -0.01 0.02 0.02 -0.03 -0.15 -0.05 17 1 -0.12 -0.06 0.15 0.01 0.00 -0.02 -0.15 -0.07 -0.05 18 1 0.06 -0.13 0.02 -0.01 0.04 -0.02 0.01 -0.18 -0.06 19 8 0.01 -0.02 -0.06 0.00 0.00 0.01 0.00 -0.01 -0.02 20 1 -0.28 0.50 0.20 0.06 -0.10 -0.04 -0.08 0.14 0.06 21 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 22 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 -- 1417.3476 1436.6518 1478.7483 Red. masses -- 1.4022 1.3376 1.0856 Frc consts -- 1.6597 1.6266 1.3986 IR Inten -- 23.1631 13.6667 1.1103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.04 -0.02 0.04 -0.13 0.00 0.03 0.00 2 1 0.07 0.06 0.09 -0.03 0.04 0.52 -0.17 -0.09 0.19 3 1 0.00 -0.07 0.04 0.00 -0.30 0.32 0.16 0.02 -0.15 4 1 0.03 0.06 0.08 0.24 -0.12 0.35 0.03 -0.34 -0.10 5 6 0.04 0.02 0.08 0.02 -0.01 0.07 0.00 0.01 0.01 6 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 0.02 0.01 0.00 7 1 0.18 0.09 -0.03 0.23 0.09 -0.03 -0.05 -0.03 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 -0.05 -0.01 -0.04 -0.03 9 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.07 -0.02 10 1 -0.04 0.02 -0.02 -0.03 -0.01 -0.01 0.05 0.54 -0.16 11 1 -0.03 0.03 0.03 -0.01 0.02 0.01 -0.13 0.26 0.44 12 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 13 1 -0.03 0.06 -0.02 0.00 0.05 0.00 -0.16 -0.08 -0.07 14 1 -0.04 0.06 -0.03 0.00 0.02 -0.03 -0.08 -0.05 0.16 15 6 -0.08 -0.10 -0.09 0.02 0.05 0.00 0.01 -0.01 0.00 16 1 0.23 0.44 0.05 -0.06 -0.13 -0.04 -0.15 0.03 0.04 17 1 0.43 0.19 0.31 -0.26 -0.12 0.03 0.08 0.03 0.04 18 1 0.10 0.33 0.40 0.05 -0.28 -0.05 -0.08 0.09 -0.12 19 8 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 20 1 -0.08 0.14 0.06 -0.10 0.18 0.07 -0.01 0.02 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 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 -- 1484.3636 1487.6186 1499.5797 Red. masses -- 1.0526 1.0855 1.0983 Frc consts -- 1.3665 1.4153 1.4552 IR Inten -- 0.3193 2.0366 2.9558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.01 2 1 0.44 0.30 0.10 0.02 0.00 -0.08 0.19 0.11 -0.09 3 1 0.34 -0.28 0.06 -0.13 0.02 0.08 -0.06 -0.08 0.15 4 1 -0.17 0.18 -0.22 0.02 0.13 0.09 -0.05 0.27 0.03 5 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.04 6 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.00 7 1 -0.04 -0.01 0.01 0.03 0.02 -0.01 -0.14 -0.07 0.01 8 1 -0.01 -0.01 0.01 0.02 0.02 0.00 -0.03 -0.06 -0.03 9 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.01 10 1 0.02 -0.04 0.02 -0.02 -0.06 0.01 0.09 0.34 -0.08 11 1 0.01 -0.02 -0.04 0.02 -0.02 -0.05 -0.08 0.15 0.26 12 6 0.01 0.01 0.00 0.06 0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.10 -0.08 -0.04 -0.47 -0.41 -0.19 0.07 0.11 0.03 14 1 -0.07 -0.02 0.11 -0.34 -0.11 0.54 0.08 0.01 -0.11 15 6 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.01 16 1 -0.31 0.24 0.13 0.18 -0.06 -0.06 0.40 0.10 -0.06 17 1 -0.04 -0.05 0.34 -0.07 -0.02 -0.09 -0.27 -0.14 0.04 18 1 -0.07 -0.09 -0.22 0.08 -0.06 0.14 0.23 -0.32 0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.02 -0.04 -0.02 0.00 0.00 0.00 0.05 -0.08 -0.03 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.1664 1516.9849 1589.0891 Red. masses -- 1.0735 1.0546 1.0592 Frc consts -- 1.4348 1.4299 1.5758 IR Inten -- 6.8665 7.7544 14.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.02 0.02 0.02 0.00 0.00 0.00 2 1 -0.30 -0.21 -0.05 0.01 0.04 0.29 0.01 0.00 0.01 3 1 -0.10 0.21 -0.16 0.46 -0.08 -0.28 0.01 0.00 0.00 4 1 0.08 -0.25 0.05 -0.10 -0.38 -0.35 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 -0.03 0.02 0.01 0.00 0.01 0.00 6 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.04 -0.01 7 1 0.00 0.01 0.01 -0.02 -0.02 0.00 -0.03 0.12 0.00 8 1 -0.01 -0.02 -0.03 0.01 0.01 -0.02 0.51 0.68 0.50 9 6 0.00 0.02 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 10 1 -0.04 -0.12 0.03 -0.02 -0.17 0.05 -0.02 0.05 -0.03 11 1 0.03 -0.05 -0.08 0.04 -0.09 -0.14 -0.03 0.02 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.01 -0.03 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 14 1 -0.02 -0.01 0.03 -0.01 0.00 0.01 0.00 0.02 -0.03 15 6 0.01 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 16 1 -0.04 0.42 0.12 0.34 -0.08 -0.09 0.01 0.02 0.00 17 1 -0.23 -0.16 0.50 -0.11 -0.04 -0.16 -0.04 -0.02 0.02 18 1 0.08 -0.38 -0.01 0.15 -0.08 0.28 0.01 -0.03 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.07 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 49 50 51 A A A Frequencies -- 3040.3948 3050.4920 3058.7313 Red. masses -- 1.0380 1.0634 1.0649 Frc consts -- 5.6535 5.8300 5.8701 IR Inten -- 18.4257 24.4202 39.3959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.03 0.04 0.00 3 1 0.02 0.03 0.02 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 4 1 -0.03 -0.01 0.02 0.01 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.01 0.00 -0.04 0.01 0.00 0.07 0.01 0.00 0.12 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 -0.06 0.01 10 1 0.00 0.00 0.00 -0.04 0.03 0.14 -0.08 0.07 0.31 11 1 0.00 -0.01 0.01 0.00 0.46 -0.31 0.00 0.60 -0.42 12 6 0.00 0.00 0.00 0.04 0.01 -0.04 -0.03 -0.01 0.03 13 1 0.00 0.00 -0.01 -0.27 0.07 0.67 0.20 -0.05 -0.49 14 1 0.00 0.00 0.00 -0.21 -0.21 -0.21 0.13 0.13 0.13 15 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 -0.24 0.68 0.00 -0.01 0.02 0.00 0.00 0.01 17 1 -0.25 0.42 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 18 1 0.40 0.07 -0.22 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3064.9117 3090.8525 3113.9589 Red. masses -- 1.0364 1.0840 1.0989 Frc consts -- 5.7359 6.1016 6.2782 IR Inten -- 10.0207 14.7407 22.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.32 0.48 0.00 -0.03 0.04 0.00 -0.01 0.01 0.00 3 1 -0.24 -0.37 -0.27 -0.02 -0.03 -0.02 0.02 0.03 0.02 4 1 0.55 0.11 -0.25 0.03 0.01 -0.02 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 6 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 0.00 0.00 7 1 -0.01 0.00 -0.08 0.10 -0.04 0.96 0.00 0.00 0.06 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 10 1 0.00 0.00 0.01 0.06 -0.05 -0.19 0.02 -0.01 -0.05 11 1 0.00 -0.07 0.05 0.00 -0.06 0.04 0.00 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 0.01 14 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.07 -0.06 16 1 0.01 -0.02 0.05 0.00 0.01 -0.01 0.11 -0.20 0.61 17 1 -0.01 0.02 0.00 -0.03 0.05 0.00 0.32 -0.54 -0.04 18 1 0.02 0.00 -0.01 0.05 0.01 -0.02 -0.36 -0.05 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3123.9800 3136.7257 3137.9067 Red. masses -- 1.0996 1.1030 1.1019 Frc consts -- 6.3227 6.3941 6.3923 IR Inten -- 8.1932 5.3795 23.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 0.01 0.00 -0.01 0.02 0.01 2 1 0.02 -0.03 0.00 -0.06 0.10 0.00 0.10 -0.15 0.00 3 1 -0.03 -0.05 -0.04 -0.09 -0.15 -0.11 -0.05 -0.07 -0.05 4 1 -0.05 -0.01 0.03 -0.26 -0.05 0.13 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.02 -0.01 0.14 0.01 0.00 0.05 0.01 0.00 0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 -0.06 0.01 0.00 -0.04 0.01 0.00 -0.05 10 1 -0.15 0.15 0.55 -0.11 0.10 0.37 -0.14 0.13 0.48 11 1 0.00 -0.22 0.14 0.00 -0.12 0.07 0.00 -0.15 0.09 12 6 0.03 0.04 0.05 -0.01 -0.02 -0.03 -0.01 -0.02 -0.04 13 1 0.10 -0.02 -0.24 -0.08 0.02 0.19 -0.10 0.02 0.22 14 1 -0.41 -0.40 -0.39 0.23 0.22 0.22 0.26 0.25 0.24 15 6 0.00 0.00 0.00 -0.06 0.02 0.03 0.05 -0.02 -0.03 16 1 0.01 -0.01 0.03 -0.02 0.02 -0.04 0.02 -0.03 0.06 17 1 0.02 -0.04 0.00 0.21 -0.37 -0.01 -0.18 0.32 0.01 18 1 0.00 0.00 0.00 0.47 0.09 -0.25 -0.45 -0.08 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3144.1948 3150.7807 3877.5496 Red. masses -- 1.1021 1.1021 1.0663 Frc consts -- 6.4194 6.4462 9.4458 IR Inten -- 27.0179 18.0931 28.2113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 0.01 -0.08 -0.03 0.00 0.00 0.00 2 1 0.20 -0.32 0.01 -0.39 0.56 -0.02 0.00 0.00 0.00 3 1 0.19 0.31 0.24 0.33 0.48 0.36 0.00 0.00 0.00 4 1 0.63 0.13 -0.31 -0.06 -0.03 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.04 0.04 0.16 -0.05 0.04 0.17 0.00 0.00 0.00 11 1 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.02 0.00 0.05 -0.02 0.00 0.03 0.00 0.00 0.00 14 1 0.04 0.04 0.04 0.03 0.03 0.03 0.00 0.00 0.00 15 6 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.10 -0.17 -0.01 -0.04 0.06 0.00 0.00 0.00 0.00 18 1 0.23 0.04 -0.12 -0.06 -0.01 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.28 -0.91 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 676.522831746.665231952.03865 X 0.99871 0.05070 -0.00035 Y -0.05069 0.99855 -0.01803 Z -0.00056 0.01803 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12803 0.04959 0.04437 Rotational constants (GHZ): 2.66767 1.03325 0.92454 1 imaginary frequencies ignored. Zero-point vibrational energy 485367.0 (Joules/Mol) 116.00551 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.94 88.68 201.61 290.09 376.75 (Kelvin) 392.04 411.37 458.68 517.06 560.63 592.96 626.89 723.92 758.81 784.36 872.08 1104.10 1214.02 1282.39 1322.82 1368.25 1383.76 1413.59 1461.60 1473.06 1526.95 1577.28 1604.07 1650.54 1671.89 1747.07 1761.62 1789.17 1839.06 1912.83 1958.12 1989.20 2010.92 2039.24 2067.02 2127.59 2135.67 2140.35 2157.56 2167.03 2182.60 2286.34 4374.44 4388.97 4400.83 4409.72 4447.04 4480.29 4494.70 4513.04 4514.74 4523.79 4533.27 5578.92 Zero-point correction= 0.184867 (Hartree/Particle) Thermal correction to Energy= 0.195058 Thermal correction to Enthalpy= 0.196003 Thermal correction to Gibbs Free Energy= 0.148813 Sum of electronic and zero-point Energies= -461.817648 Sum of electronic and thermal Energies= -461.807456 Sum of electronic and thermal Enthalpies= -461.806512 Sum of electronic and thermal Free Energies= -461.853701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.401 38.431 99.318 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.224 Vibrational 120.624 32.470 28.146 Vibration 1 0.595 1.978 4.845 Vibration 2 0.597 1.973 4.404 Vibration 3 0.615 1.913 2.802 Vibration 4 0.639 1.838 2.118 Vibration 5 0.669 1.743 1.649 Vibration 6 0.675 1.724 1.580 Vibration 7 0.684 1.700 1.498 Vibration 8 0.705 1.638 1.316 Vibration 9 0.734 1.556 1.125 Vibration 10 0.758 1.492 1.001 Vibration 11 0.776 1.444 0.919 Vibration 12 0.796 1.392 0.840 Vibration 13 0.858 1.243 0.650 Vibration 14 0.882 1.189 0.593 Vibration 15 0.900 1.150 0.554 Vibration 16 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.355397D-68 -68.449286 -157.610306 Total V=0 0.383035D+17 16.583239 38.184319 Vib (Bot) 0.541616D-82 -82.266309 -189.425176 Vib (Bot) 1 0.419276D+01 0.622500 1.433360 Vib (Bot) 2 0.334959D+01 0.524991 1.208837 Vib (Bot) 3 0.145100D+01 0.161669 0.372256 Vib (Bot) 4 0.988339D+00 -0.005094 -0.011730 Vib (Bot) 5 0.741084D+00 -0.130133 -0.299642 Vib (Bot) 6 0.708367D+00 -0.149742 -0.344793 Vib (Bot) 7 0.670332D+00 -0.173710 -0.399982 Vib (Bot) 8 0.590087D+00 -0.229084 -0.527485 Vib (Bot) 9 0.510238D+00 -0.292227 -0.672879 Vib (Bot) 10 0.460851D+00 -0.336439 -0.774679 Vib (Bot) 11 0.428602D+00 -0.367946 -0.847227 Vib (Bot) 12 0.398103D+00 -0.400004 -0.921043 Vib (Bot) 13 0.325735D+00 -0.487135 -1.121670 Vib (Bot) 14 0.303972D+00 -0.517166 -1.190820 Vib (Bot) 15 0.289202D+00 -0.538799 -1.240632 Vib (Bot) 16 0.244798D+00 -0.611193 -1.407323 Vib (V=0) 0.583736D+03 2.766216 6.369448 Vib (V=0) 1 0.472247D+01 0.674169 1.552332 Vib (V=0) 2 0.388670D+01 0.589581 1.357560 Vib (V=0) 3 0.203474D+01 0.308508 0.710366 Vib (V=0) 4 0.160762D+01 0.206182 0.474752 Vib (V=0) 5 0.139398D+01 0.144257 0.332165 Vib (V=0) 6 0.136705D+01 0.135786 0.312658 Vib (V=0) 7 0.133627D+01 0.125894 0.289881 Vib (V=0) 8 0.127344D+01 0.104977 0.241719 Vib (V=0) 9 0.121438D+01 0.084356 0.194236 Vib (V=0) 10 0.117999D+01 0.071878 0.165505 Vib (V=0) 11 0.115856D+01 0.063918 0.147177 Vib (V=0) 12 0.113913D+01 0.056573 0.130264 Vib (V=0) 13 0.109674D+01 0.040105 0.092346 Vib (V=0) 14 0.108515D+01 0.035489 0.081717 Vib (V=0) 15 0.107761D+01 0.032463 0.074749 Vib (V=0) 16 0.105671D+01 0.023956 0.055160 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.543672D+06 5.735337 13.206101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000206 0.000000148 0.000000147 2 1 0.000000006 0.000000802 0.000000349 3 1 0.000000360 0.000000754 -0.000000286 4 1 -0.000000012 0.000000825 0.000000105 5 6 -0.000001632 0.000001845 -0.000000100 6 6 -0.000001585 0.000001987 0.000001652 7 1 0.000000071 -0.000001199 -0.000000014 8 1 0.000002717 -0.000003677 -0.000000024 9 6 0.000000279 0.000000152 -0.000001973 10 1 0.000000415 -0.000000303 -0.000000509 11 1 0.000000342 -0.000000437 -0.000000515 12 6 0.000000421 -0.000001454 0.000000562 13 1 -0.000000038 -0.000001173 -0.000000362 14 1 0.000000334 -0.000000517 -0.000000973 15 6 -0.000000452 0.000000591 0.000000369 16 1 -0.000000422 0.000000203 0.000000487 17 1 -0.000000370 0.000000361 0.000000427 18 1 -0.000000170 0.000000707 0.000000597 19 8 0.000000690 -0.000000108 0.000000176 20 1 0.000000365 0.000000479 -0.000000289 21 8 0.000000199 -0.000000511 0.000000512 22 8 -0.000001312 0.000000525 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003677 RMS 0.000000926 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008327 RMS 0.000001734 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 --- -0.17933 0.00117 0.00174 0.00321 0.00349 Eigenvalues --- 0.00550 0.01235 0.02591 0.03314 0.04004 Eigenvalues --- 0.04358 0.04437 0.04486 0.04497 0.04588 Eigenvalues --- 0.04630 0.04893 0.06550 0.07086 0.07660 Eigenvalues --- 0.08020 0.09431 0.10195 0.10634 0.11725 Eigenvalues --- 0.12210 0.12575 0.13086 0.13237 0.14331 Eigenvalues --- 0.15136 0.16085 0.18055 0.19171 0.19567 Eigenvalues --- 0.21744 0.23892 0.26097 0.26400 0.28447 Eigenvalues --- 0.28850 0.29745 0.31334 0.33109 0.33424 Eigenvalues --- 0.33580 0.33860 0.34179 0.34336 0.34392 Eigenvalues --- 0.34467 0.34621 0.34778 0.35130 0.35295 Eigenvalues --- 0.36801 0.54107 0.55246 0.79440 1.82790 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D28 1 -0.94958 0.17228 0.10059 0.07505 -0.06290 D32 A14 D12 D33 D11 1 0.05401 0.05184 -0.05146 0.05071 0.04939 Angle between quadratic step and forces= 86.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006545 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 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.05635 0.00000 0.00000 0.00000 0.00000 2.05635 R3 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R4 2.87551 0.00000 0.00000 0.00000 0.00000 2.87551 R5 2.87449 0.00000 0.00000 0.00000 0.00000 2.87450 R6 2.88205 0.00000 0.00000 0.00000 0.00000 2.88205 R7 2.71019 0.00000 0.00000 -0.00001 -0.00001 2.71018 R8 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R9 2.84410 0.00000 0.00000 0.00000 0.00000 2.84410 R10 2.22898 0.00000 0.00000 0.00003 0.00003 2.22901 R11 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 R12 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R13 2.90967 0.00000 0.00000 0.00000 0.00000 2.90967 R14 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R15 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R16 2.66471 0.00000 0.00000 0.00000 0.00000 2.66471 R17 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R18 2.06035 0.00000 0.00000 0.00000 0.00000 2.06035 R19 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R20 1.81189 0.00000 0.00000 0.00000 0.00000 1.81189 R21 2.62450 0.00000 0.00000 -0.00001 -0.00001 2.62449 A1 1.89239 0.00000 0.00000 0.00000 0.00000 1.89238 A2 1.90576 0.00000 0.00000 0.00000 0.00000 1.90576 A3 1.92805 0.00000 0.00000 0.00000 0.00000 1.92805 A4 1.88375 0.00000 0.00000 0.00001 0.00001 1.88375 A5 1.94254 0.00000 0.00000 -0.00001 -0.00001 1.94254 A6 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A7 1.96079 0.00000 0.00000 -0.00001 -0.00001 1.96078 A8 1.92628 0.00000 0.00000 0.00000 0.00000 1.92629 A9 1.84301 0.00000 0.00000 0.00000 0.00000 1.84301 A10 1.91549 0.00000 0.00000 0.00000 0.00000 1.91549 A11 1.89726 0.00000 0.00000 0.00001 0.00001 1.89727 A12 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 A13 1.97642 0.00000 0.00000 0.00000 0.00000 1.97642 A14 2.08918 0.00000 0.00000 -0.00001 -0.00001 2.08917 A15 1.99166 0.00000 0.00000 0.00000 0.00000 1.99166 A16 1.93146 0.00000 0.00000 -0.00001 -0.00001 1.93145 A17 1.93445 0.00000 0.00000 0.00000 0.00000 1.93445 A18 1.94081 0.00001 0.00000 0.00000 0.00000 1.94082 A19 1.87469 0.00000 0.00000 0.00000 0.00000 1.87469 A20 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A21 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A22 1.94259 0.00000 0.00000 0.00000 0.00000 1.94258 A23 1.94183 0.00000 0.00000 0.00000 0.00000 1.94183 A24 1.90380 0.00001 0.00000 0.00000 0.00000 1.90379 A25 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A26 1.91069 0.00000 0.00000 0.00000 0.00000 1.91068 A27 1.84595 0.00000 0.00000 0.00001 0.00001 1.84596 A28 1.93477 0.00000 0.00000 0.00000 0.00000 1.93477 A29 1.93235 0.00000 0.00000 0.00000 0.00000 1.93235 A30 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A31 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A32 1.89358 0.00000 0.00000 0.00000 0.00000 1.89358 A33 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A34 1.89480 0.00000 0.00000 0.00000 0.00000 1.89480 A35 1.87363 0.00001 0.00000 0.00000 0.00000 1.87362 A36 1.75583 0.00000 0.00000 0.00000 0.00000 1.75584 D1 -1.02749 0.00000 0.00000 0.00000 0.00000 -1.02749 D2 1.11650 0.00000 0.00000 -0.00001 -0.00001 1.11648 D3 -3.09294 0.00000 0.00000 -0.00001 -0.00001 -3.09295 D4 1.07575 0.00000 0.00000 -0.00001 -0.00001 1.07574 D5 -3.06345 0.00000 0.00000 -0.00002 -0.00002 -3.06347 D6 -0.98970 0.00000 0.00000 -0.00002 -0.00002 -0.98972 D7 -3.12657 0.00000 0.00000 -0.00001 -0.00001 -3.12658 D8 -0.98259 0.00000 0.00000 -0.00002 -0.00002 -0.98260 D9 1.09116 0.00000 0.00000 -0.00001 -0.00001 1.09114 D10 2.84776 0.00000 0.00000 -0.00009 -0.00009 2.84767 D11 -1.00617 0.00000 0.00000 -0.00010 -0.00010 -1.00627 D12 0.69771 0.00000 0.00000 -0.00008 -0.00008 0.69763 D13 3.12697 0.00000 0.00000 -0.00010 -0.00010 3.12687 D14 -1.40226 0.00000 0.00000 -0.00009 -0.00009 -1.40234 D15 1.02700 0.00000 0.00000 -0.00010 -0.00010 1.02690 D16 3.11109 0.00000 0.00000 -0.00005 -0.00005 3.11104 D17 -1.08295 0.00000 0.00000 -0.00005 -0.00005 -1.08301 D18 1.01595 0.00000 0.00000 -0.00005 -0.00005 1.01590 D19 -1.00186 0.00000 0.00000 -0.00006 -0.00006 -1.00192 D20 1.08728 0.00000 0.00000 -0.00007 -0.00007 1.08721 D21 -3.09700 0.00000 0.00000 -0.00006 -0.00006 -3.09707 D22 1.08456 0.00000 0.00000 -0.00005 -0.00005 1.08451 D23 -3.10948 0.00000 0.00000 -0.00006 -0.00006 -3.10954 D24 -1.01058 0.00000 0.00000 -0.00005 -0.00005 -1.01063 D25 -3.00286 0.00000 0.00000 -0.00003 -0.00003 -3.00289 D26 1.17290 0.00000 0.00000 -0.00002 -0.00002 1.17288 D27 -0.92460 0.00000 0.00000 -0.00002 -0.00002 -0.92462 D28 0.20253 0.00000 0.00000 0.00001 0.00001 0.20254 D29 -1.87546 0.00000 0.00000 0.00002 0.00002 -1.87545 D30 2.31384 0.00000 0.00000 0.00001 0.00001 2.31385 D31 2.62599 0.00000 0.00000 0.00000 0.00000 2.62598 D32 0.54799 0.00000 0.00000 0.00000 0.00000 0.54799 D33 -1.54589 0.00000 0.00000 -0.00001 -0.00001 -1.54589 D34 1.23097 0.00000 0.00000 0.00001 0.00001 1.23098 D35 -2.90887 0.00000 0.00000 0.00000 0.00000 -2.90886 D36 -0.87908 0.00000 0.00000 0.00001 0.00001 -0.87907 D37 -2.92130 0.00000 0.00000 0.00000 0.00000 -2.92130 D38 -0.77795 0.00000 0.00000 0.00000 0.00000 -0.77796 D39 1.25184 0.00000 0.00000 0.00000 0.00000 1.25184 D40 -0.89347 0.00000 0.00000 0.00000 0.00000 -0.89347 D41 1.24987 0.00000 0.00000 0.00000 0.00000 1.24987 D42 -3.00352 0.00000 0.00000 0.00000 0.00000 -3.00352 D43 1.23169 0.00000 0.00000 0.00001 0.00001 1.23170 D44 -0.89774 0.00000 0.00000 0.00001 0.00001 -0.89773 D45 -2.96137 0.00000 0.00000 0.00001 0.00001 -2.96136 D46 -0.91521 0.00000 0.00000 -0.00002 -0.00002 -0.91522 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.398934D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5217 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5211 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4342 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,9) 1.505 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1795 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0881 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4101 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0927 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0903 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9588 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3888 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4259 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1919 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4693 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9308 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2994 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4618 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.3451 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.3679 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.5966 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.7496 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.7052 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.978 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.2407 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.7011 -DE/DX = 0.0 ! ! A15 A(7,6,9) 114.1138 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.6642 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.8359 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.2003 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.4119 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.7398 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.858 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.3019 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.2585 -DE/DX = 0.0 ! ! A24 A(9,12,21) 109.0795 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.7974 -DE/DX = 0.0 ! ! A26 A(13,12,21) 109.4742 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.7654 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.8542 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.7156 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.0775 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8862 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4942 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7383 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.564 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.3509 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.6018 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.8708 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 63.9705 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.2127 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.6361 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.5225 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -56.7057 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.1395 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.2981 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.5187 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 163.1644 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -57.6492 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) 39.9756 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 179.162 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) -80.3435 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) 58.8429 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 178.2525 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -62.0487 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 58.2097 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -57.4023 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 62.2965 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -177.4451 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 62.1409 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -178.1603 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -57.902 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -172.0512 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 67.2022 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -52.9754 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 11.6041 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -107.4562 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 132.5733 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 150.458 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 31.3977 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -88.5729 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 70.5296 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -166.6659 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -50.3674 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -167.378 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -44.5734 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 71.725 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -51.192 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 71.6126 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -172.089 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 70.5708 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -51.4369 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -169.674 -DE/DX = 0.0 ! ! 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WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 7 days 3 hours 47 minutes 45.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 01:58:54 2018.