Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104370/Gau-38805.inp" -scrdir="/scratch/9104370/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 38810. 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 8-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-ts05.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.49168 1.31378 -0.71929 1 1.61271 1.28391 -1.80864 1 0.70536 2.03004 -0.47234 1 2.42518 1.67801 -0.27711 6 1.17825 -0.08875 -0.18568 6 -0.15158 -0.68592 -0.74621 1 -0.13406 -1.76717 -0.57832 1 -0.18256 -0.51639 -1.83282 6 -1.42294 -0.15723 -0.09299 1 -0.86172 0.4007 1.00427 6 -2.18256 0.96082 -0.78204 1 -2.6088 0.60481 -1.73225 1 -3.00597 1.33183 -0.15773 1 -1.52481 1.80749 -0.99782 6 2.34058 -1.04727 -0.45573 1 2.16497 -2.01396 0.02777 1 2.45057 -1.21263 -1.53349 1 3.27785 -0.63125 -0.07199 8 1.06935 -0.08487 1.25832 8 0.05898 0.83424 1.65212 8 -2.22522 -1.23283 0.29765 1 -3.06412 -0.90029 0.65743 Add virtual bond connecting atoms C9 and H10 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.28D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.533 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5618 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5306 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4481 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.524 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3529 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5172 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3976 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2064 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.095 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4215 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9715 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4261 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0887 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.7175 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.9732 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.754 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.5143 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.871 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.1013 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.1104 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.1504 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.5754 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.004 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.6343 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.0773 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.7111 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.8793 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.2669 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 98.3161 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.5976 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 109.3729 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7917 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.1987 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 113.9969 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 154.2071 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.3424 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.4857 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 111.0389 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.0462 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.2403 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.5562 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.6804 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.1347 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.5044 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.4889 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.5395 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.4271 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.3553 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 99.2838 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.6203 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.5661 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.989 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 177.5963 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.5871 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.8578 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.2505 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.1631 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.2817 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.3256 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 162.2949 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 45.7329 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -78.4196 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 37.3303 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -79.2318 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 156.6158 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -74.6689 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 168.7691 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 44.6166 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.3685 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.6697 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.1028 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.1668 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.795 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.5675 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 54.1303 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.0921 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.1354 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 57.795 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -66.7215 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 176.8749 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -15.5743 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 97.5629 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -129.383 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 104.3333 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -142.5295 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -9.4753 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -138.8629 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -25.7257 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 107.3285 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 16.8552 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -106.1049 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 130.8015 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 66.7035 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -173.2303 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -53.3146 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 175.6916 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -64.2422 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 55.6735 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -64.31 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 55.7561 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 175.6718 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) -176.0331 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) 77.421 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -40.6419 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) -37.2694 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) 55.1149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 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 1.491682 1.313778 -0.719287 2 1 0 1.612709 1.283911 -1.808640 3 1 0 0.705356 2.030037 -0.472341 4 1 0 2.425184 1.678008 -0.277108 5 6 0 1.178246 -0.088751 -0.185677 6 6 0 -0.151582 -0.685918 -0.746213 7 1 0 -0.134057 -1.767170 -0.578323 8 1 0 -0.182556 -0.516392 -1.832817 9 6 0 -1.422944 -0.157233 -0.092988 10 1 0 -0.861715 0.400701 1.004266 11 6 0 -2.182559 0.960821 -0.782036 12 1 0 -2.608804 0.604806 -1.732249 13 1 0 -3.005971 1.331830 -0.157730 14 1 0 -1.524812 1.807493 -0.997817 15 6 0 2.340575 -1.047272 -0.455734 16 1 0 2.164967 -2.013958 0.027765 17 1 0 2.450565 -1.212630 -1.533493 18 1 0 3.277847 -0.631246 -0.071987 19 8 0 1.069353 -0.084867 1.258318 20 8 0 0.058982 0.834241 1.652117 21 8 0 -2.225224 -1.232829 0.297648 22 1 0 -3.064115 -0.900291 0.657425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096462 0.000000 3 H 1.091933 1.779238 0.000000 4 H 1.095268 1.777925 1.766309 0.000000 5 C 1.532994 2.169555 2.189763 2.164406 0.000000 6 C 2.588402 2.849860 2.861077 3.528162 1.561810 7 H 3.486422 3.724777 3.890325 4.302290 2.166426 8 H 2.718923 2.542568 3.020527 3.746456 2.178928 9 C 3.324330 3.773002 3.075341 4.267329 2.603742 10 H 3.056603 3.849061 2.700151 3.751951 2.411839 11 C 3.691688 3.944916 3.095026 4.690480 3.571030 12 H 4.282840 4.276469 3.821297 5.348853 4.149055 13 H 4.532610 4.905100 3.789515 5.443486 4.418880 14 H 3.069295 3.282622 2.302021 4.017295 3.400270 15 C 2.522823 2.791874 3.484831 2.732438 1.530589 16 H 3.476381 3.814880 4.328333 3.713660 2.173844 17 H 2.822255 2.647721 3.832321 3.151973 2.167604 18 H 2.718915 3.075138 3.722959 2.470175 2.171532 19 O 2.458758 3.402208 2.756899 2.702506 1.448100 20 O 2.811786 3.820093 2.522112 3.167454 2.341400 21 O 4.618956 5.049768 4.452805 5.516304 3.623000 22 H 5.249069 5.720568 4.906333 6.136235 4.400800 6 7 8 9 10 6 C 0.000000 7 H 1.094349 0.000000 8 H 1.100185 1.772161 0.000000 9 C 1.523999 2.118650 2.166694 0.000000 10 H 2.179267 2.780960 3.057999 1.352862 0.000000 11 C 2.614938 3.417571 2.699317 1.517184 2.291122 12 H 2.945535 3.616931 2.674673 2.161977 3.253074 13 H 3.544736 4.246009 3.767428 2.174276 2.610569 14 H 2.857650 3.858548 2.810572 2.165466 2.535172 15 C 2.534916 2.580133 2.923077 3.884306 3.805639 16 H 2.780132 2.390347 3.348930 4.041672 3.993111 17 H 2.769188 2.810718 2.740012 4.265324 4.473730 18 H 3.495505 3.631499 3.884341 4.724676 4.399910 19 O 2.422827 2.766151 3.362827 2.835985 2.007322 20 O 2.847316 3.432123 3.745306 2.494898 1.206379 21 O 2.385110 2.329340 3.037212 1.397554 2.242072 22 H 3.240217 3.296027 3.827802 1.951588 2.581365 11 12 13 14 15 11 C 0.000000 12 H 1.100607 0.000000 13 H 1.097913 1.779161 0.000000 14 H 1.093639 1.777888 1.768003 0.000000 15 C 4.959602 5.371704 5.859564 4.835779 0.000000 16 H 5.329735 5.722278 6.161762 5.410155 1.095030 17 H 5.172467 5.379572 6.175823 5.021127 1.095904 18 H 5.731918 6.239948 6.583873 5.465358 1.094906 19 O 3.978874 4.790405 4.540979 3.924393 2.340983 20 O 3.311439 4.315513 3.594034 3.236939 3.631638 21 O 2.445330 2.764872 2.719267 3.378219 4.631256 22 H 2.512554 2.860624 2.377020 3.527233 5.520091 16 17 18 19 20 16 H 0.000000 17 H 1.777982 0.000000 18 H 1.777736 1.777190 0.000000 19 O 2.536932 3.312673 2.635467 0.000000 20 O 3.896913 4.478556 3.934626 1.421509 0.000000 21 O 4.467301 5.021602 5.548182 3.618693 3.365258 22 H 5.383310 5.942169 6.389437 4.255766 3.708335 21 22 21 O 0.000000 22 H 0.971473 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 1.491682 1.313778 -0.719287 2 1 0 1.612709 1.283911 -1.808640 3 1 0 0.705356 2.030037 -0.472341 4 1 0 2.425184 1.678008 -0.277108 5 6 0 1.178246 -0.088751 -0.185677 6 6 0 -0.151582 -0.685918 -0.746213 7 1 0 -0.134057 -1.767170 -0.578323 8 1 0 -0.182556 -0.516392 -1.832817 9 6 0 -1.422944 -0.157233 -0.092988 10 1 0 -0.861715 0.400701 1.004266 11 6 0 -2.182559 0.960821 -0.782036 12 1 0 -2.608804 0.604806 -1.732249 13 1 0 -3.005971 1.331830 -0.157730 14 1 0 -1.524812 1.807493 -0.997817 15 6 0 2.340575 -1.047272 -0.455734 16 1 0 2.164967 -2.013958 0.027765 17 1 0 2.450565 -1.212630 -1.533493 18 1 0 3.277847 -0.631246 -0.071987 19 8 0 1.069353 -0.084867 1.258318 20 8 0 0.058982 0.834241 1.652117 21 8 0 -2.225224 -1.232829 0.297648 22 1 0 -3.064115 -0.900291 0.657425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3067596 1.1130268 1.0967297 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 513.0264292194 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 = 513.0115390878 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.12D-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) = -462.011972695 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.95465876D+02 **** Warning!!: The largest beta MO coefficient is 0.88751922D+02 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= 1.67D-01 9.56D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.45D-03 1.79D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.19D-04 2.15D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 3.40D-06 2.50D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 4.58D-08 2.01D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.88D-10 2.23D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 7.48D-12 2.28D-07. 47 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.67D-14 2.58D-08. 16 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.53D-15 4.45D-09. 9 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.72D-15 2.96D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.61D-15 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 515 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 -- -19.30278 -19.29135 -19.29045 -10.37006 -10.35833 Alpha occ. eigenvalues -- -10.30218 -10.29983 -10.28304 -10.27904 -1.21142 Alpha occ. eigenvalues -- -1.16406 -0.98449 -0.90808 -0.85678 -0.81067 Alpha occ. eigenvalues -- -0.79307 -0.71051 -0.67634 -0.61473 -0.58918 Alpha occ. eigenvalues -- -0.57213 -0.56002 -0.53574 -0.52717 -0.51595 Alpha occ. eigenvalues -- -0.49998 -0.48253 -0.48121 -0.46943 -0.46173 Alpha occ. eigenvalues -- -0.45676 -0.44187 -0.42915 -0.41470 -0.39344 Alpha occ. eigenvalues -- -0.33680 -0.28559 Alpha virt. eigenvalues -- 0.02416 0.03191 0.03822 0.04034 0.05000 Alpha virt. eigenvalues -- 0.05337 0.05513 0.06055 0.06529 0.07433 Alpha virt. eigenvalues -- 0.07840 0.08136 0.08811 0.09494 0.10267 Alpha virt. eigenvalues -- 0.11045 0.11912 0.12026 0.12390 0.12761 Alpha virt. eigenvalues -- 0.12800 0.13181 0.13364 0.13966 0.14068 Alpha virt. eigenvalues -- 0.14534 0.14618 0.15352 0.15926 0.16235 Alpha virt. eigenvalues -- 0.16534 0.17083 0.17682 0.18199 0.18829 Alpha virt. eigenvalues -- 0.19673 0.19898 0.20613 0.21317 0.21693 Alpha virt. eigenvalues -- 0.22136 0.22762 0.23235 0.23575 0.23906 Alpha virt. eigenvalues -- 0.24231 0.24734 0.25266 0.26509 0.27117 Alpha virt. eigenvalues -- 0.27248 0.27349 0.27738 0.27820 0.28223 Alpha virt. eigenvalues -- 0.29302 0.29829 0.30485 0.30773 0.31248 Alpha virt. eigenvalues -- 0.31907 0.32289 0.32651 0.32907 0.33411 Alpha virt. eigenvalues -- 0.33794 0.34531 0.35047 0.35650 0.36439 Alpha virt. eigenvalues -- 0.36691 0.37327 0.37478 0.37945 0.38139 Alpha virt. eigenvalues -- 0.38815 0.39002 0.39087 0.39649 0.39860 Alpha virt. eigenvalues -- 0.40149 0.40471 0.41152 0.41844 0.42249 Alpha virt. eigenvalues -- 0.42372 0.42487 0.43450 0.43568 0.43838 Alpha virt. eigenvalues -- 0.44460 0.45185 0.45690 0.45890 0.46321 Alpha virt. eigenvalues -- 0.46775 0.47666 0.47667 0.48082 0.48523 Alpha virt. eigenvalues -- 0.49397 0.50173 0.50346 0.51043 0.51524 Alpha virt. eigenvalues -- 0.52177 0.52838 0.52980 0.53570 0.53973 Alpha virt. eigenvalues -- 0.54377 0.54817 0.55289 0.55793 0.56420 Alpha virt. eigenvalues -- 0.56699 0.57178 0.57837 0.58757 0.59688 Alpha virt. eigenvalues -- 0.59962 0.60595 0.61174 0.61782 0.62050 Alpha virt. eigenvalues -- 0.62448 0.62723 0.63422 0.64159 0.64754 Alpha virt. eigenvalues -- 0.65338 0.65509 0.66738 0.67756 0.67984 Alpha virt. eigenvalues -- 0.68917 0.69193 0.70683 0.71070 0.71862 Alpha virt. eigenvalues -- 0.72557 0.73251 0.73571 0.74205 0.75227 Alpha virt. eigenvalues -- 0.75629 0.76351 0.76979 0.77956 0.78211 Alpha virt. eigenvalues -- 0.79169 0.79408 0.80321 0.81022 0.81150 Alpha virt. eigenvalues -- 0.82165 0.82609 0.83005 0.83286 0.84804 Alpha virt. eigenvalues -- 0.84968 0.85643 0.86292 0.86514 0.87567 Alpha virt. eigenvalues -- 0.87813 0.88480 0.89348 0.89790 0.90720 Alpha virt. eigenvalues -- 0.91524 0.91639 0.91738 0.92288 0.93016 Alpha virt. eigenvalues -- 0.93908 0.94105 0.94192 0.95344 0.95606 Alpha virt. eigenvalues -- 0.95972 0.96399 0.96954 0.97523 0.97987 Alpha virt. eigenvalues -- 0.98780 0.99298 1.00531 1.01094 1.01978 Alpha virt. eigenvalues -- 1.02862 1.02985 1.03875 1.04180 1.04869 Alpha virt. eigenvalues -- 1.05419 1.05859 1.07119 1.07463 1.08630 Alpha virt. eigenvalues -- 1.08973 1.09406 1.10114 1.10326 1.11421 Alpha virt. eigenvalues -- 1.11932 1.12481 1.12752 1.14530 1.14819 Alpha virt. eigenvalues -- 1.15214 1.16061 1.16283 1.16492 1.17432 Alpha virt. eigenvalues -- 1.18557 1.18923 1.19456 1.20570 1.21102 Alpha virt. eigenvalues -- 1.21456 1.22035 1.22671 1.23359 1.24915 Alpha virt. eigenvalues -- 1.25342 1.26089 1.27309 1.27701 1.28912 Alpha virt. eigenvalues -- 1.29676 1.30071 1.30864 1.31529 1.32994 Alpha virt. eigenvalues -- 1.33044 1.34034 1.34806 1.35135 1.35867 Alpha virt. eigenvalues -- 1.36712 1.38305 1.38887 1.39438 1.40049 Alpha virt. eigenvalues -- 1.40373 1.40600 1.42267 1.42838 1.43036 Alpha virt. eigenvalues -- 1.43515 1.44759 1.45616 1.46813 1.47100 Alpha virt. eigenvalues -- 1.47441 1.48918 1.49536 1.49682 1.50440 Alpha virt. eigenvalues -- 1.51175 1.52049 1.52554 1.53062 1.54260 Alpha virt. eigenvalues -- 1.54928 1.55631 1.56363 1.56898 1.57309 Alpha virt. eigenvalues -- 1.58108 1.59077 1.59366 1.60612 1.61303 Alpha virt. eigenvalues -- 1.61824 1.62095 1.62673 1.62997 1.63819 Alpha virt. eigenvalues -- 1.64258 1.65013 1.65185 1.65870 1.66517 Alpha virt. eigenvalues -- 1.66978 1.67467 1.67941 1.68570 1.69350 Alpha virt. eigenvalues -- 1.70152 1.70265 1.70941 1.72343 1.73127 Alpha virt. eigenvalues -- 1.74068 1.75272 1.76198 1.76748 1.77593 Alpha virt. eigenvalues -- 1.78100 1.78467 1.79530 1.79757 1.81037 Alpha virt. eigenvalues -- 1.81646 1.82268 1.82739 1.83289 1.83939 Alpha virt. eigenvalues -- 1.84830 1.85972 1.86136 1.87658 1.87949 Alpha virt. eigenvalues -- 1.89252 1.89679 1.90834 1.92496 1.94121 Alpha virt. eigenvalues -- 1.94553 1.95140 1.95613 1.96575 1.97419 Alpha virt. eigenvalues -- 1.98209 1.98879 1.99169 2.00373 2.01983 Alpha virt. eigenvalues -- 2.02934 2.04164 2.04580 2.06137 2.08014 Alpha virt. eigenvalues -- 2.08260 2.09189 2.09790 2.10555 2.11537 Alpha virt. eigenvalues -- 2.12117 2.13893 2.14471 2.14993 2.15885 Alpha virt. eigenvalues -- 2.16366 2.17675 2.18724 2.20616 2.21718 Alpha virt. eigenvalues -- 2.23009 2.23327 2.24061 2.24300 2.26300 Alpha virt. eigenvalues -- 2.28057 2.28537 2.29583 2.31356 2.32505 Alpha virt. eigenvalues -- 2.33887 2.34828 2.35958 2.37708 2.39017 Alpha virt. eigenvalues -- 2.39245 2.40967 2.41888 2.43768 2.44002 Alpha virt. eigenvalues -- 2.44538 2.45979 2.46446 2.49573 2.50615 Alpha virt. eigenvalues -- 2.53255 2.55597 2.57569 2.58167 2.59193 Alpha virt. eigenvalues -- 2.61683 2.63333 2.64977 2.66325 2.68320 Alpha virt. eigenvalues -- 2.70374 2.73411 2.74776 2.76041 2.76866 Alpha virt. eigenvalues -- 2.77578 2.80095 2.80352 2.85193 2.86403 Alpha virt. eigenvalues -- 2.88270 2.89150 2.90129 2.92150 2.93956 Alpha virt. eigenvalues -- 2.97242 2.98164 3.00627 3.02468 3.02985 Alpha virt. eigenvalues -- 3.03449 3.06158 3.08391 3.09356 3.11026 Alpha virt. eigenvalues -- 3.11451 3.14884 3.16709 3.19506 3.22031 Alpha virt. eigenvalues -- 3.25348 3.25443 3.28615 3.29649 3.30604 Alpha virt. eigenvalues -- 3.32551 3.33271 3.34370 3.36087 3.37278 Alpha virt. eigenvalues -- 3.38563 3.40803 3.41496 3.43215 3.44288 Alpha virt. eigenvalues -- 3.45072 3.46529 3.47097 3.48874 3.49170 Alpha virt. eigenvalues -- 3.51381 3.52444 3.52824 3.53847 3.54675 Alpha virt. eigenvalues -- 3.55107 3.56565 3.57774 3.58594 3.59313 Alpha virt. eigenvalues -- 3.60505 3.61020 3.62802 3.63977 3.64175 Alpha virt. eigenvalues -- 3.64936 3.65353 3.67418 3.67760 3.68656 Alpha virt. eigenvalues -- 3.69023 3.70009 3.70944 3.72525 3.74116 Alpha virt. eigenvalues -- 3.75103 3.76056 3.77703 3.79778 3.80516 Alpha virt. eigenvalues -- 3.81053 3.82418 3.82484 3.84269 3.84956 Alpha virt. eigenvalues -- 3.85749 3.88951 3.90297 3.91617 3.92790 Alpha virt. eigenvalues -- 3.93578 3.94450 3.95012 3.95457 3.97149 Alpha virt. eigenvalues -- 3.97965 3.98688 3.99484 3.99963 4.01544 Alpha virt. eigenvalues -- 4.02565 4.03651 4.04461 4.05510 4.07010 Alpha virt. eigenvalues -- 4.08240 4.09183 4.10678 4.12170 4.14373 Alpha virt. eigenvalues -- 4.15189 4.16214 4.17158 4.17939 4.18447 Alpha virt. eigenvalues -- 4.18881 4.20676 4.22856 4.23653 4.25219 Alpha virt. eigenvalues -- 4.27236 4.27661 4.29943 4.31538 4.31963 Alpha virt. eigenvalues -- 4.34111 4.34977 4.35153 4.37199 4.39191 Alpha virt. eigenvalues -- 4.40632 4.42486 4.43558 4.45033 4.46676 Alpha virt. eigenvalues -- 4.47115 4.49526 4.51574 4.53106 4.55047 Alpha virt. eigenvalues -- 4.55762 4.56365 4.57051 4.59234 4.59800 Alpha virt. eigenvalues -- 4.61492 4.62256 4.64050 4.65158 4.66362 Alpha virt. eigenvalues -- 4.67612 4.68963 4.69151 4.69896 4.70691 Alpha virt. eigenvalues -- 4.72105 4.73393 4.75777 4.77206 4.78889 Alpha virt. eigenvalues -- 4.80338 4.81735 4.82172 4.84598 4.86112 Alpha virt. eigenvalues -- 4.88007 4.89035 4.89879 4.91335 4.94289 Alpha virt. eigenvalues -- 4.95375 4.97044 4.98160 4.99691 5.00747 Alpha virt. eigenvalues -- 5.02405 5.03100 5.04504 5.05036 5.06325 Alpha virt. eigenvalues -- 5.08630 5.10419 5.11879 5.13136 5.13797 Alpha virt. eigenvalues -- 5.14627 5.15133 5.17615 5.18731 5.21128 Alpha virt. eigenvalues -- 5.22878 5.24961 5.25560 5.26127 5.27057 Alpha virt. eigenvalues -- 5.28532 5.32394 5.32897 5.33667 5.35148 Alpha virt. eigenvalues -- 5.38142 5.38536 5.40211 5.40797 5.43001 Alpha virt. eigenvalues -- 5.44722 5.46187 5.48613 5.49624 5.50682 Alpha virt. eigenvalues -- 5.53379 5.55046 5.57800 5.58448 5.63033 Alpha virt. eigenvalues -- 5.64926 5.68272 5.70576 5.73984 5.77110 Alpha virt. eigenvalues -- 5.79819 5.81786 5.82670 5.84506 5.89056 Alpha virt. eigenvalues -- 5.90007 5.92017 5.93574 5.96036 5.96626 Alpha virt. eigenvalues -- 6.00173 6.03876 6.05245 6.05839 6.08232 Alpha virt. eigenvalues -- 6.09995 6.28214 6.34374 6.37349 6.39908 Alpha virt. eigenvalues -- 6.45399 6.51565 6.53265 6.56640 6.57590 Alpha virt. eigenvalues -- 6.59311 6.60548 6.61682 6.63041 6.63914 Alpha virt. eigenvalues -- 6.69915 6.70719 6.73641 6.73923 6.78513 Alpha virt. eigenvalues -- 6.79061 6.85083 6.90968 6.94800 6.98882 Alpha virt. eigenvalues -- 7.01968 7.03873 7.07352 7.11628 7.13087 Alpha virt. eigenvalues -- 7.14659 7.16775 7.18114 7.24824 7.30418 Alpha virt. eigenvalues -- 7.38944 7.44372 7.47080 7.53354 7.59126 Alpha virt. eigenvalues -- 7.67025 7.81470 7.89428 7.99362 8.03941 Alpha virt. eigenvalues -- 8.23968 8.46670 14.39870 15.59605 16.01479 Alpha virt. eigenvalues -- 17.21354 17.47171 17.88732 18.40764 18.79373 Alpha virt. eigenvalues -- 19.56635 Beta occ. eigenvalues -- -19.30143 -19.28852 -19.28030 -10.36266 -10.35807 Beta occ. eigenvalues -- -10.30210 -10.29984 -10.28308 -10.27902 -1.19982 Beta occ. eigenvalues -- -1.15567 -0.96946 -0.89871 -0.85059 -0.80875 Beta occ. eigenvalues -- -0.79273 -0.70136 -0.66332 -0.60389 -0.58205 Beta occ. eigenvalues -- -0.56471 -0.55630 -0.53182 -0.52160 -0.50752 Beta occ. eigenvalues -- -0.49178 -0.47749 -0.47097 -0.45971 -0.45796 Beta occ. eigenvalues -- -0.45097 -0.43325 -0.42007 -0.41024 -0.37150 Beta occ. eigenvalues -- -0.32142 Beta virt. eigenvalues -- -0.02932 0.02700 0.03326 0.03935 0.04392 Beta virt. eigenvalues -- 0.05101 0.05583 0.05622 0.06308 0.06743 Beta virt. eigenvalues -- 0.07485 0.08029 0.08303 0.09000 0.09626 Beta virt. eigenvalues -- 0.10447 0.11177 0.12079 0.12278 0.12505 Beta virt. eigenvalues -- 0.12901 0.12977 0.13395 0.13636 0.14068 Beta virt. eigenvalues -- 0.14314 0.14731 0.14744 0.15611 0.16090 Beta virt. eigenvalues -- 0.16332 0.16605 0.17254 0.17862 0.18415 Beta virt. eigenvalues -- 0.19052 0.19832 0.20152 0.20828 0.21534 Beta virt. eigenvalues -- 0.22012 0.22355 0.23006 0.23406 0.23754 Beta virt. eigenvalues -- 0.24098 0.24488 0.24940 0.25400 0.26671 Beta virt. eigenvalues -- 0.27285 0.27430 0.27568 0.27981 0.28080 Beta virt. eigenvalues -- 0.28386 0.29417 0.29987 0.30706 0.30926 Beta virt. eigenvalues -- 0.31517 0.32094 0.32404 0.32765 0.33068 Beta virt. eigenvalues -- 0.33536 0.33877 0.34690 0.35229 0.35901 Beta virt. eigenvalues -- 0.36721 0.36880 0.37471 0.37754 0.38045 Beta virt. eigenvalues -- 0.38340 0.39089 0.39164 0.39480 0.39784 Beta virt. eigenvalues -- 0.39939 0.40294 0.40718 0.41280 0.42053 Beta virt. eigenvalues -- 0.42317 0.42594 0.42703 0.43621 0.43821 Beta virt. eigenvalues -- 0.44022 0.44560 0.45351 0.45884 0.46036 Beta virt. eigenvalues -- 0.46423 0.47004 0.47757 0.47871 0.48251 Beta virt. eigenvalues -- 0.48664 0.49500 0.50391 0.50642 0.51273 Beta virt. eigenvalues -- 0.51634 0.52248 0.52953 0.53216 0.53699 Beta virt. eigenvalues -- 0.54061 0.54477 0.54932 0.55451 0.55915 Beta virt. eigenvalues -- 0.56549 0.56784 0.57469 0.57972 0.58844 Beta virt. eigenvalues -- 0.59831 0.60132 0.60805 0.61352 0.61869 Beta virt. eigenvalues -- 0.62100 0.62799 0.62826 0.63499 0.64302 Beta virt. eigenvalues -- 0.64875 0.65413 0.65570 0.66848 0.67904 Beta virt. eigenvalues -- 0.68094 0.69105 0.69282 0.70784 0.71135 Beta virt. eigenvalues -- 0.71920 0.72592 0.73317 0.73672 0.74265 Beta virt. eigenvalues -- 0.75364 0.75741 0.76510 0.77063 0.78150 Beta virt. eigenvalues -- 0.78326 0.79274 0.79505 0.80383 0.81104 Beta virt. eigenvalues -- 0.81248 0.82256 0.82685 0.83118 0.83379 Beta virt. eigenvalues -- 0.84863 0.85042 0.85745 0.86357 0.86607 Beta virt. eigenvalues -- 0.87662 0.87897 0.88562 0.89547 0.89871 Beta virt. eigenvalues -- 0.90816 0.91617 0.91719 0.91838 0.92351 Beta virt. eigenvalues -- 0.93105 0.94100 0.94171 0.94314 0.95430 Beta virt. eigenvalues -- 0.95750 0.96045 0.96505 0.97010 0.97624 Beta virt. eigenvalues -- 0.98099 0.98899 0.99377 1.00598 1.01215 Beta virt. eigenvalues -- 1.02206 1.03034 1.03068 1.03964 1.04230 Beta virt. eigenvalues -- 1.04975 1.05547 1.05940 1.07216 1.07602 Beta virt. eigenvalues -- 1.08705 1.09074 1.09522 1.10261 1.10431 Beta virt. eigenvalues -- 1.11455 1.11984 1.12636 1.12821 1.14610 Beta virt. eigenvalues -- 1.14874 1.15307 1.16204 1.16417 1.16624 Beta virt. eigenvalues -- 1.17600 1.18658 1.19025 1.19533 1.20642 Beta virt. eigenvalues -- 1.21222 1.21495 1.22097 1.22732 1.23421 Beta virt. eigenvalues -- 1.25000 1.25413 1.26165 1.27368 1.27764 Beta virt. eigenvalues -- 1.29013 1.29743 1.30155 1.31011 1.31685 Beta virt. eigenvalues -- 1.33116 1.33223 1.34188 1.34886 1.35187 Beta virt. eigenvalues -- 1.35976 1.36849 1.38377 1.39011 1.39518 Beta virt. eigenvalues -- 1.40115 1.40460 1.40694 1.42341 1.42905 Beta virt. eigenvalues -- 1.43109 1.43594 1.44896 1.45740 1.46901 Beta virt. eigenvalues -- 1.47242 1.47570 1.48987 1.49604 1.49841 Beta virt. eigenvalues -- 1.50616 1.51254 1.52127 1.52659 1.53168 Beta virt. eigenvalues -- 1.54387 1.55040 1.55750 1.56440 1.57005 Beta virt. eigenvalues -- 1.57410 1.58238 1.59192 1.59436 1.60664 Beta virt. eigenvalues -- 1.61421 1.61918 1.62306 1.62761 1.63165 Beta virt. eigenvalues -- 1.63920 1.64356 1.65152 1.65312 1.66021 Beta virt. eigenvalues -- 1.66633 1.67087 1.67684 1.68041 1.68653 Beta virt. eigenvalues -- 1.69485 1.70272 1.70551 1.71074 1.72461 Beta virt. eigenvalues -- 1.73263 1.74234 1.75381 1.76320 1.76929 Beta virt. eigenvalues -- 1.77685 1.78321 1.78560 1.79635 1.80056 Beta virt. eigenvalues -- 1.81222 1.81727 1.82348 1.82954 1.83423 Beta virt. eigenvalues -- 1.84080 1.85086 1.86100 1.86277 1.87809 Beta virt. eigenvalues -- 1.88072 1.89358 1.89798 1.90963 1.92777 Beta virt. eigenvalues -- 1.94327 1.94622 1.95257 1.95728 1.96749 Beta virt. eigenvalues -- 1.97583 1.98483 1.99039 1.99300 2.00455 Beta virt. eigenvalues -- 2.02101 2.03011 2.04298 2.04755 2.06209 Beta virt. eigenvalues -- 2.08093 2.08356 2.09348 2.09896 2.10696 Beta virt. eigenvalues -- 2.11632 2.12218 2.14005 2.14602 2.15255 Beta virt. eigenvalues -- 2.15978 2.16569 2.17754 2.18889 2.20862 Beta virt. eigenvalues -- 2.21837 2.23170 2.23492 2.24207 2.24499 Beta virt. eigenvalues -- 2.26541 2.28390 2.28731 2.29832 2.31508 Beta virt. eigenvalues -- 2.32662 2.34027 2.35053 2.36215 2.38119 Beta virt. eigenvalues -- 2.39210 2.39356 2.41243 2.42268 2.44038 Beta virt. eigenvalues -- 2.44273 2.44776 2.46334 2.46778 2.49829 Beta virt. eigenvalues -- 2.50877 2.53544 2.55928 2.57762 2.58687 Beta virt. eigenvalues -- 2.59521 2.62000 2.63524 2.65299 2.66541 Beta virt. eigenvalues -- 2.68687 2.70807 2.73671 2.74988 2.76407 Beta virt. eigenvalues -- 2.77112 2.77773 2.80367 2.80650 2.85459 Beta virt. eigenvalues -- 2.86666 2.88581 2.89514 2.90336 2.92423 Beta virt. eigenvalues -- 2.94358 2.97529 2.98441 3.00953 3.02883 Beta virt. eigenvalues -- 3.03556 3.03683 3.06505 3.08652 3.09720 Beta virt. eigenvalues -- 3.11338 3.11673 3.15313 3.16887 3.19720 Beta virt. eigenvalues -- 3.22413 3.25508 3.25884 3.28898 3.29764 Beta virt. eigenvalues -- 3.30969 3.32816 3.33516 3.34701 3.36402 Beta virt. eigenvalues -- 3.37409 3.38809 3.41034 3.41848 3.43538 Beta virt. eigenvalues -- 3.44428 3.45148 3.46741 3.47445 3.49042 Beta virt. eigenvalues -- 3.49712 3.51485 3.52663 3.52932 3.54169 Beta virt. eigenvalues -- 3.54796 3.55358 3.56823 3.57915 3.58899 Beta virt. eigenvalues -- 3.59531 3.60763 3.61316 3.63052 3.64131 Beta virt. eigenvalues -- 3.64590 3.65209 3.65628 3.67702 3.68008 Beta virt. eigenvalues -- 3.69093 3.69291 3.70225 3.71080 3.72670 Beta virt. eigenvalues -- 3.74250 3.75300 3.76207 3.77893 3.80045 Beta virt. eigenvalues -- 3.80700 3.81280 3.82679 3.82731 3.84461 Beta virt. eigenvalues -- 3.85269 3.85881 3.89184 3.90519 3.91885 Beta virt. eigenvalues -- 3.93109 3.93731 3.95017 3.95357 3.95726 Beta virt. eigenvalues -- 3.97365 3.98225 3.98917 3.99811 4.00153 Beta virt. eigenvalues -- 4.02030 4.02798 4.04049 4.04904 4.05973 Beta virt. eigenvalues -- 4.07113 4.08472 4.09262 4.10998 4.12503 Beta virt. eigenvalues -- 4.14583 4.15402 4.16549 4.17346 4.18097 Beta virt. eigenvalues -- 4.18617 4.19149 4.20918 4.23018 4.23898 Beta virt. eigenvalues -- 4.25437 4.27443 4.27878 4.30258 4.31934 Beta virt. eigenvalues -- 4.32259 4.34440 4.35316 4.35511 4.37478 Beta virt. eigenvalues -- 4.39311 4.40825 4.42736 4.43767 4.45180 Beta virt. eigenvalues -- 4.46831 4.47330 4.49667 4.51826 4.53266 Beta virt. eigenvalues -- 4.55305 4.55907 4.56545 4.57182 4.59418 Beta virt. eigenvalues -- 4.59919 4.61893 4.62573 4.64159 4.65313 Beta virt. eigenvalues -- 4.66586 4.67848 4.69164 4.69383 4.70161 Beta virt. eigenvalues -- 4.70826 4.72265 4.73612 4.75979 4.77463 Beta virt. eigenvalues -- 4.78994 4.80630 4.82062 4.82495 4.84865 Beta virt. eigenvalues -- 4.86338 4.88251 4.89215 4.90039 4.91528 Beta virt. eigenvalues -- 4.94545 4.95523 4.97147 4.98475 4.99922 Beta virt. eigenvalues -- 5.00952 5.02650 5.03395 5.04756 5.05140 Beta virt. eigenvalues -- 5.06467 5.08775 5.10707 5.12022 5.13269 Beta virt. eigenvalues -- 5.14115 5.14884 5.15355 5.17752 5.18985 Beta virt. eigenvalues -- 5.21319 5.23103 5.25229 5.25825 5.26272 Beta virt. eigenvalues -- 5.27228 5.28616 5.32550 5.33058 5.33920 Beta virt. eigenvalues -- 5.35290 5.38247 5.38701 5.40441 5.41157 Beta virt. eigenvalues -- 5.43237 5.44858 5.46409 5.48757 5.49783 Beta virt. eigenvalues -- 5.50846 5.53572 5.55289 5.57924 5.58578 Beta virt. eigenvalues -- 5.63473 5.65163 5.68922 5.70857 5.74407 Beta virt. eigenvalues -- 5.77511 5.80253 5.82115 5.82907 5.84613 Beta virt. eigenvalues -- 5.89203 5.90138 5.92383 5.93693 5.96155 Beta virt. eigenvalues -- 5.96887 6.00265 6.03953 6.05507 6.06104 Beta virt. eigenvalues -- 6.08376 6.10150 6.28866 6.34696 6.38138 Beta virt. eigenvalues -- 6.40855 6.45889 6.52436 6.53600 6.57106 Beta virt. eigenvalues -- 6.57735 6.59510 6.60868 6.61892 6.63562 Beta virt. eigenvalues -- 6.64859 6.70589 6.71522 6.74183 6.74534 Beta virt. eigenvalues -- 6.78806 6.79734 6.85469 6.92360 6.95716 Beta virt. eigenvalues -- 6.99651 7.02529 7.04265 7.08734 7.12530 Beta virt. eigenvalues -- 7.14171 7.15500 7.17502 7.19154 7.27382 Beta virt. eigenvalues -- 7.31127 7.40281 7.45572 7.48116 7.54617 Beta virt. eigenvalues -- 7.60182 7.68164 7.82463 7.89875 8.01091 Beta virt. eigenvalues -- 8.05618 8.24382 8.47118 14.41148 15.59810 Beta virt. eigenvalues -- 16.01924 17.21763 17.47286 17.88747 18.40951 Beta virt. eigenvalues -- 18.79861 19.56686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.618294 0.340245 0.396752 0.503923 -0.492751 -0.009381 2 H 0.340245 0.377815 -0.011263 0.000675 0.066931 -0.006836 3 H 0.396752 -0.011263 0.405742 -0.015962 -0.109992 -0.063903 4 H 0.503923 0.000675 -0.015962 0.407226 -0.099691 0.025967 5 C -0.492751 0.066931 -0.109992 -0.099691 6.527505 -0.505729 6 C -0.009381 -0.006836 -0.063903 0.025967 -0.505729 6.702670 7 H 0.041491 0.005704 -0.000591 0.003011 -0.114310 0.536169 8 H -0.003005 -0.010284 0.001400 0.002625 0.141252 0.102892 9 C -0.086404 0.001960 0.002892 0.000224 0.079467 -0.296554 10 H -0.016651 -0.000537 -0.004864 0.001837 0.046872 -0.002392 11 C 0.007158 0.001742 -0.007403 0.001550 -0.085521 0.046521 12 H 0.001912 -0.000561 -0.000520 0.000021 -0.022379 0.005325 13 H -0.000956 -0.000071 -0.003899 0.000147 -0.013273 0.009944 14 H 0.014057 -0.001198 -0.003615 0.002130 0.003690 -0.019562 15 C -0.080694 -0.018983 0.033610 -0.040991 -0.766418 -0.007443 16 H -0.004278 -0.001755 0.001663 -0.003567 -0.103380 -0.043097 17 H 0.000236 -0.001295 0.002855 -0.000988 -0.074749 -0.008741 18 H -0.023524 -0.003571 0.000004 -0.007124 -0.047950 0.008674 19 O 0.128417 -0.009089 0.019470 -0.004384 -0.647068 0.158878 20 O -0.024585 -0.003241 -0.020721 0.006540 -0.025326 0.114472 21 O 0.009141 0.000160 0.000951 0.000107 0.064788 0.019654 22 H -0.002687 -0.000336 -0.001173 -0.000039 -0.012964 -0.012036 7 8 9 10 11 12 1 C 0.041491 -0.003005 -0.086404 -0.016651 0.007158 0.001912 2 H 0.005704 -0.010284 0.001960 -0.000537 0.001742 -0.000561 3 H -0.000591 0.001400 0.002892 -0.004864 -0.007403 -0.000520 4 H 0.003011 0.002625 0.000224 0.001837 0.001550 0.000021 5 C -0.114310 0.141252 0.079467 0.046872 -0.085521 -0.022379 6 C 0.536169 0.102892 -0.296554 -0.002392 0.046521 0.005325 7 H 0.557250 -0.071319 -0.087716 0.008359 0.007378 0.003938 8 H -0.071319 0.478952 0.003651 0.013738 -0.028931 -0.019118 9 C -0.087716 0.003651 6.596022 0.104331 -0.089356 -0.005603 10 H 0.008359 0.013738 0.104331 0.606884 -0.120520 -0.014073 11 C 0.007378 -0.028931 -0.089356 -0.120520 6.091914 0.442522 12 H 0.003938 -0.019118 -0.005603 -0.014073 0.442522 0.418427 13 H -0.000349 -0.003019 -0.048166 -0.028192 0.460216 0.017482 14 H -0.004424 0.010286 -0.012993 -0.013304 0.311656 -0.038949 15 C -0.105240 -0.002510 -0.050787 -0.014534 0.010101 0.001815 16 H -0.036815 0.006203 -0.000877 -0.000410 0.002006 -0.000107 17 H -0.003508 -0.005914 0.013831 -0.000790 -0.000741 0.000357 18 H -0.000659 -0.000592 -0.003894 -0.001971 0.000797 0.000061 19 O 0.017817 -0.011389 0.074660 0.044622 0.003859 0.002368 20 O 0.005625 -0.007225 -0.344016 0.012976 0.034878 -0.003366 21 O 0.028483 0.001372 -0.647861 0.095352 -0.000223 -0.009102 22 H -0.010292 -0.003434 0.022715 -0.036741 0.018217 0.015412 13 14 15 16 17 18 1 C -0.000956 0.014057 -0.080694 -0.004278 0.000236 -0.023524 2 H -0.000071 -0.001198 -0.018983 -0.001755 -0.001295 -0.003571 3 H -0.003899 -0.003615 0.033610 0.001663 0.002855 0.000004 4 H 0.000147 0.002130 -0.040991 -0.003567 -0.000988 -0.007124 5 C -0.013273 0.003690 -0.766418 -0.103380 -0.074749 -0.047950 6 C 0.009944 -0.019562 -0.007443 -0.043097 -0.008741 0.008674 7 H -0.000349 -0.004424 -0.105240 -0.036815 -0.003508 -0.000659 8 H -0.003019 0.010286 -0.002510 0.006203 -0.005914 -0.000592 9 C -0.048166 -0.012993 -0.050787 -0.000877 0.013831 -0.003894 10 H -0.028192 -0.013304 -0.014534 -0.000410 -0.000790 -0.001971 11 C 0.460216 0.311656 0.010101 0.002006 -0.000741 0.000797 12 H 0.017482 -0.038949 0.001815 -0.000107 0.000357 0.000061 13 H 0.366237 -0.006694 0.001102 0.000042 0.000140 0.000033 14 H -0.006694 0.354516 -0.000065 0.000688 -0.000802 0.000337 15 C 0.001102 -0.000065 7.072667 0.508408 0.420260 0.430039 16 H 0.000042 0.000688 0.508408 0.399621 -0.008498 0.009479 17 H 0.000140 -0.000802 0.420260 -0.008498 0.390438 -0.012990 18 H 0.000033 0.000337 0.430039 0.009479 -0.012990 0.372437 19 O 0.001380 -0.002851 0.040512 0.021869 0.002024 0.006877 20 O -0.000427 0.018844 -0.002901 -0.004128 0.001265 -0.002434 21 O -0.008756 0.015233 0.003038 0.001235 -0.000778 -0.000024 22 H 0.019967 -0.009562 -0.000256 -0.000084 -0.000002 0.000011 19 20 21 22 1 C 0.128417 -0.024585 0.009141 -0.002687 2 H -0.009089 -0.003241 0.000160 -0.000336 3 H 0.019470 -0.020721 0.000951 -0.001173 4 H -0.004384 0.006540 0.000107 -0.000039 5 C -0.647068 -0.025326 0.064788 -0.012964 6 C 0.158878 0.114472 0.019654 -0.012036 7 H 0.017817 0.005625 0.028483 -0.010292 8 H -0.011389 -0.007225 0.001372 -0.003434 9 C 0.074660 -0.344016 -0.647861 0.022715 10 H 0.044622 0.012976 0.095352 -0.036741 11 C 0.003859 0.034878 -0.000223 0.018217 12 H 0.002368 -0.003366 -0.009102 0.015412 13 H 0.001380 -0.000427 -0.008756 0.019967 14 H -0.002851 0.018844 0.015233 -0.009562 15 C 0.040512 -0.002901 0.003038 -0.000256 16 H 0.021869 -0.004128 0.001235 -0.000084 17 H 0.002024 0.001265 -0.000778 -0.000002 18 H 0.006877 -0.002434 -0.000024 0.000011 19 O 9.017415 -0.222984 -0.012279 0.001495 20 O -0.222984 9.020330 0.031156 -0.005542 21 O -0.012279 0.031156 8.969564 0.148351 22 H 0.001495 -0.005542 0.148351 0.760812 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001345 -0.000723 -0.004542 0.001972 -0.005125 0.018552 2 H -0.000723 -0.000175 0.000360 -0.000476 0.002744 -0.001958 3 H -0.004542 0.000360 0.003066 -0.000677 0.005264 -0.003975 4 H 0.001972 -0.000476 -0.000677 0.000845 -0.004262 0.002024 5 C -0.005125 0.002744 0.005264 -0.004262 0.080066 -0.018140 6 C 0.018552 -0.001958 -0.003975 0.002024 -0.018140 0.044092 7 H -0.000508 0.000000 -0.000036 0.000061 -0.002819 0.000696 8 H -0.000989 -0.000199 0.000434 -0.000128 0.003737 0.005870 9 C -0.027424 0.001609 0.012766 -0.003024 0.038156 -0.161684 10 H -0.001015 -0.000316 -0.000403 0.000069 -0.003636 0.002235 11 C 0.004434 -0.000233 -0.001602 0.000378 -0.001470 0.015813 12 H -0.001135 0.000081 0.000624 -0.000106 0.001835 -0.003110 13 H 0.000563 0.000012 -0.000323 0.000039 -0.000193 0.000278 14 H 0.003205 0.000042 -0.002422 0.000314 -0.004674 0.007834 15 C -0.000097 -0.001137 -0.001827 0.001519 -0.034029 0.015657 16 H 0.000121 -0.000164 -0.000269 0.000174 -0.012303 0.004432 17 H 0.000444 0.000056 0.000240 -0.000154 0.007085 -0.003042 18 H -0.000663 -0.000008 -0.000153 0.000146 -0.003531 0.001615 19 O -0.006309 -0.000359 0.000167 0.000836 -0.006860 -0.021079 20 O 0.012097 -0.000079 -0.004232 0.000301 -0.010083 0.044870 21 O 0.001692 -0.000020 -0.000720 0.000140 -0.001419 0.024905 22 H -0.000018 0.000020 0.000048 -0.000010 0.000759 -0.002050 7 8 9 10 11 12 1 C -0.000508 -0.000989 -0.027424 -0.001015 0.004434 -0.001135 2 H 0.000000 -0.000199 0.001609 -0.000316 -0.000233 0.000081 3 H -0.000036 0.000434 0.012766 -0.000403 -0.001602 0.000624 4 H 0.000061 -0.000128 -0.003024 0.000069 0.000378 -0.000106 5 C -0.002819 0.003737 0.038156 -0.003636 -0.001470 0.001835 6 C 0.000696 0.005870 -0.161684 0.002235 0.015813 -0.003110 7 H -0.003205 -0.000212 0.011274 -0.000374 -0.001272 0.000731 8 H -0.000212 0.011088 -0.004390 0.001519 0.001732 -0.000007 9 C 0.011274 -0.004390 1.026787 0.029332 -0.074588 0.014985 10 H -0.000374 0.001519 0.029332 -0.076151 0.006319 -0.002666 11 C -0.001272 0.001732 -0.074588 0.006319 0.017733 -0.001808 12 H 0.000731 -0.000007 0.014985 -0.002666 -0.001808 0.013133 13 H -0.000260 -0.000045 -0.015930 0.000838 0.007521 -0.002660 14 H -0.000232 -0.000875 -0.028444 0.002809 0.003727 -0.004311 15 C -0.001895 -0.001698 -0.026304 -0.001318 0.002043 -0.000816 16 H 0.000157 -0.000576 -0.006862 0.000188 0.000527 -0.000122 17 H 0.000131 0.000202 0.001749 -0.000275 -0.000135 -0.000008 18 H -0.000127 0.000035 -0.000464 -0.000032 -0.000045 -0.000018 19 O 0.001026 -0.000146 0.055118 0.002849 -0.004482 0.000344 20 O -0.000664 -0.000396 -0.193780 -0.042873 0.018733 -0.001031 21 O -0.000268 0.000859 -0.106725 0.001916 0.005695 -0.000977 22 H 0.000559 -0.000174 0.000314 0.001694 0.002022 0.000164 13 14 15 16 17 18 1 C 0.000563 0.003205 -0.000097 0.000121 0.000444 -0.000663 2 H 0.000012 0.000042 -0.001137 -0.000164 0.000056 -0.000008 3 H -0.000323 -0.002422 -0.001827 -0.000269 0.000240 -0.000153 4 H 0.000039 0.000314 0.001519 0.000174 -0.000154 0.000146 5 C -0.000193 -0.004674 -0.034029 -0.012303 0.007085 -0.003531 6 C 0.000278 0.007834 0.015657 0.004432 -0.003042 0.001615 7 H -0.000260 -0.000232 -0.001895 0.000157 0.000131 -0.000127 8 H -0.000045 -0.000875 -0.001698 -0.000576 0.000202 0.000035 9 C -0.015930 -0.028444 -0.026304 -0.006862 0.001749 -0.000464 10 H 0.000838 0.002809 -0.001318 0.000188 -0.000275 -0.000032 11 C 0.007521 0.003727 0.002043 0.000527 -0.000135 -0.000045 12 H -0.002660 -0.004311 -0.000816 -0.000122 -0.000008 -0.000018 13 H 0.004898 0.004411 0.000165 0.000028 0.000002 0.000002 14 H 0.004411 0.004625 0.001235 0.000204 -0.000036 -0.000014 15 C 0.000165 0.001235 0.024989 0.007917 -0.005031 0.001378 16 H 0.000028 0.000204 0.007917 0.002785 -0.000934 0.000123 17 H 0.000002 -0.000036 -0.005031 -0.000934 0.000380 -0.000224 18 H 0.000002 -0.000014 0.001378 0.000123 -0.000224 0.000090 19 O -0.000452 -0.001116 0.001224 0.000397 -0.000457 0.000991 20 O 0.002114 0.005828 0.011877 0.001963 -0.000330 0.000413 21 O 0.000639 0.002025 0.002636 0.000662 -0.000059 0.000032 22 H -0.000159 0.000223 -0.000150 -0.000047 0.000004 -0.000001 19 20 21 22 1 C -0.006309 0.012097 0.001692 -0.000018 2 H -0.000359 -0.000079 -0.000020 0.000020 3 H 0.000167 -0.004232 -0.000720 0.000048 4 H 0.000836 0.000301 0.000140 -0.000010 5 C -0.006860 -0.010083 -0.001419 0.000759 6 C -0.021079 0.044870 0.024905 -0.002050 7 H 0.001026 -0.000664 -0.000268 0.000559 8 H -0.000146 -0.000396 0.000859 -0.000174 9 C 0.055118 -0.193780 -0.106725 0.000314 10 H 0.002849 -0.042873 0.001916 0.001694 11 C -0.004482 0.018733 0.005695 0.002022 12 H 0.000344 -0.001031 -0.000977 0.000164 13 H -0.000452 0.002114 0.000639 -0.000159 14 H -0.001116 0.005828 0.002025 0.000223 15 C 0.001224 0.011877 0.002636 -0.000150 16 H 0.000397 0.001963 0.000662 -0.000047 17 H -0.000457 -0.000330 -0.000059 0.000004 18 H 0.000991 0.000413 0.000032 -0.000001 19 O 0.070744 -0.039923 -0.006808 0.000193 20 O -0.039923 0.550128 0.018673 -0.000698 21 O -0.006808 0.018673 0.147289 0.006997 22 H 0.000193 -0.000698 0.006997 -0.012798 Mulliken charges and spin densities: 1 2 1 C -1.316710 -0.004125 2 H 0.273791 -0.000925 3 H 0.378567 0.001789 4 H 0.216763 -0.000018 5 C 2.190995 0.031101 6 C -0.755490 -0.026167 7 H 0.219998 0.002763 8 H 0.404369 0.015640 9 C 0.774473 0.542468 10 H 0.320008 -0.079292 11 C -1.107820 0.001041 12 H 0.204139 0.013122 13 H 0.237112 0.001488 14 H 0.382583 -0.005643 15 C -1.430730 -0.003664 16 H 0.255779 -0.001598 17 H 0.288390 -0.000393 18 H 0.275986 -0.000454 19 O -0.631618 0.045898 20 O -0.579190 0.372910 21 O -0.709564 0.097165 22 H 0.108169 -0.003108 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.447589 -0.003279 5 C 2.190995 0.031101 6 C -0.131123 -0.007764 9 C 0.774473 0.542468 11 C -0.283987 0.010008 15 C -0.610575 -0.006108 19 O -0.631618 0.045898 20 O -0.259181 0.293619 21 O -0.601395 0.094057 APT charges: 1 1 C -2.177336 2 H 0.656954 3 H 0.458336 4 H 0.783547 5 C 1.755217 6 C -1.336974 7 H 0.576103 8 H 0.726332 9 C 0.578493 10 H 0.457215 11 C -2.249807 12 H 0.719388 13 H 0.802946 14 H 0.386862 15 C -2.815072 16 H 0.554766 17 H 0.650942 18 H 0.817177 19 O -0.462647 20 O -0.554117 21 O -1.066289 22 H 0.737963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.278499 5 C 1.755217 6 C -0.034539 9 C 0.578493 11 C -0.340611 15 C -0.792187 19 O -0.462647 20 O -0.096903 21 O -0.328326 Electronic spatial extent (au): = 1310.7502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7300 Y= 0.3797 Z= -3.2225 Tot= 3.6772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0342 YY= -58.3736 ZZ= -60.7988 XY= -2.6943 XZ= -3.7278 YZ= -1.3695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3680 YY= -2.9714 ZZ= -5.3966 XY= -2.6943 XZ= -3.7278 YZ= -1.3695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.6081 YYY= -0.2723 ZZZ= -1.8008 XYY= 2.8469 XXY= 2.0138 XXZ= 10.6519 XZZ= -6.8800 YZZ= -3.6911 YYZ= 1.8784 XYZ= 1.5650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.1035 YYYY= -374.4108 ZZZZ= -342.0500 XXXY= 19.8576 XXXZ= -27.6518 YYYX= -1.8147 YYYZ= 0.5092 ZZZX= -3.9574 ZZZY= -1.1921 XXYY= -233.1232 XXZZ= -215.7588 YYZZ= -123.2442 XXYZ= -2.9198 YYXZ= 0.2998 ZZXY= 3.8404 N-N= 5.130115390878D+02 E-N=-2.106195883417D+03 KE= 4.589589465137D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.109 1.485 96.808 4.506 5.542 100.539 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00043 -0.48274 -0.17225 -0.16103 2 H(1) -0.00010 -0.44632 -0.15926 -0.14888 3 H(1) -0.00004 -0.17788 -0.06347 -0.05933 4 H(1) 0.00021 0.92793 0.33111 0.30952 5 C(13) -0.00010 -0.11242 -0.04011 -0.03750 6 C(13) 0.01010 11.35910 4.05321 3.78899 7 H(1) 0.00007 0.32804 0.11705 0.10942 8 H(1) 0.01218 54.42996 19.42196 18.15588 9 C(13) 0.10079 113.30703 40.43077 37.79516 10 H(1) -0.01729 -77.26195 -27.56898 -25.77181 11 C(13) 0.00892 10.02683 3.57782 3.34459 12 H(1) 0.01140 50.96031 18.18391 16.99853 13 H(1) 0.00261 11.66418 4.16207 3.89075 14 H(1) 0.00024 1.07225 0.38261 0.35766 15 C(13) -0.00191 -2.14312 -0.76472 -0.71487 16 H(1) 0.00000 -0.01640 -0.00585 -0.00547 17 H(1) -0.00019 -0.86418 -0.30836 -0.28826 18 H(1) -0.00006 -0.24697 -0.08812 -0.08238 19 O(17) 0.01516 -9.19189 -3.27990 -3.06609 20 O(17) 0.04241 -25.71003 -9.17398 -8.57594 21 O(17) 0.01223 -7.41158 -2.64464 -2.47224 22 H(1) -0.00114 -5.09813 -1.81914 -1.70055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000229 -0.000597 0.000826 2 Atom 0.000397 -0.001563 0.001166 3 Atom -0.001735 0.000678 0.001057 4 Atom 0.002236 -0.001548 -0.000688 5 Atom 0.014656 -0.016444 0.001788 6 Atom -0.007668 -0.005614 0.013282 7 Atom -0.001387 0.004238 -0.002851 8 Atom -0.002050 -0.003637 0.005687 9 Atom -0.255875 -0.214316 0.470190 10 Atom 0.018380 -0.061073 0.042693 11 Atom -0.003757 0.000913 0.002844 12 Atom -0.001742 -0.001562 0.003304 13 Atom 0.005735 0.001060 -0.006795 14 Atom -0.007183 0.007326 -0.000143 15 Atom 0.001587 -0.001247 -0.000340 16 Atom 0.001365 0.000345 -0.001710 17 Atom 0.001602 -0.001241 -0.000361 18 Atom 0.002768 -0.001628 -0.001140 19 Atom 0.169874 -0.086854 -0.083021 20 Atom 0.442119 -0.326235 -0.115884 21 Atom -0.109876 -0.184764 0.294640 22 Atom 0.025862 -0.014988 -0.010874 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003977 -0.004226 -0.003806 2 Atom 0.001795 -0.002493 -0.001267 3 Atom 0.004603 -0.002588 -0.004840 4 Atom 0.002570 -0.002454 -0.001335 5 Atom 0.009336 0.016109 0.012890 6 Atom -0.003360 -0.007343 0.020725 7 Atom -0.006663 -0.002658 0.005448 8 Atom -0.001954 -0.005315 0.001170 9 Atom 0.095453 0.252124 0.320005 10 Atom 0.075119 0.133296 0.089148 11 Atom -0.017631 0.017392 -0.021295 12 Atom -0.002499 0.006611 -0.002697 13 Atom -0.010159 0.002626 -0.000588 14 Atom -0.000945 0.002505 -0.008512 15 Atom -0.001559 -0.001590 0.001635 16 Atom -0.002946 -0.000692 0.001262 17 Atom -0.001319 -0.001763 0.001046 18 Atom -0.001387 -0.001442 0.000572 19 Atom 0.220560 0.129349 0.063523 20 Atom 0.814742 0.992708 0.630842 21 Atom 0.117812 0.297210 0.250492 22 Atom -0.001730 -0.008445 0.004242 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -0.593 -0.212 -0.198 0.7511 -0.6459 0.1366 1 C(13) Bbb -0.0036 -0.487 -0.174 -0.162 0.3263 0.5431 0.7736 Bcc 0.0080 1.080 0.385 0.360 -0.5738 -0.5366 0.6187 Baa -0.0026 -1.411 -0.504 -0.471 -0.5622 0.8215 -0.0946 2 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.5320 0.4469 0.7192 Bcc 0.0041 2.194 0.783 0.732 -0.6331 -0.3540 0.6884 Baa -0.0055 -2.944 -1.051 -0.982 -0.6774 0.6939 0.2441 3 H(1) Bbb -0.0028 -1.488 -0.531 -0.496 0.5773 0.2959 0.7610 Bcc 0.0083 4.432 1.581 1.478 0.4558 0.6565 -0.6011 Baa -0.0029 -1.523 -0.543 -0.508 -0.4145 0.9057 0.0886 4 H(1) Bbb -0.0021 -1.104 -0.394 -0.368 0.4397 0.1141 0.8909 Bcc 0.0049 2.628 0.938 0.876 0.7968 0.4082 -0.4455 Baa -0.0231 -3.106 -1.108 -1.036 -0.0330 0.8964 -0.4421 5 C(13) Bbb -0.0073 -0.976 -0.348 -0.326 -0.6455 0.3186 0.6941 Bcc 0.0304 4.082 1.457 1.362 0.7631 0.3083 0.5681 Baa -0.0191 -2.560 -0.913 -0.854 -0.1137 0.8247 -0.5540 6 C(13) Bbb -0.0093 -1.249 -0.446 -0.417 0.9696 0.2137 0.1191 Bcc 0.0284 3.809 1.359 1.271 -0.2166 0.5237 0.8239 Baa -0.0064 -3.401 -1.213 -1.134 0.5367 0.6269 -0.5648 7 H(1) Bbb -0.0049 -2.591 -0.924 -0.864 0.6850 0.0672 0.7255 Bcc 0.0112 5.991 2.138 1.999 -0.4928 0.7762 0.3933 Baa -0.0056 -2.994 -1.068 -0.999 0.7611 0.5760 0.2983 8 H(1) Bbb -0.0031 -1.646 -0.587 -0.549 -0.4568 0.8025 -0.3839 Bcc 0.0087 4.640 1.656 1.548 -0.4605 0.1559 0.8739 Baa -0.3422 -45.921 -16.386 -15.318 0.3868 0.8107 -0.4394 9 C(13) Bbb -0.3324 -44.602 -15.915 -14.878 0.8792 -0.4680 -0.0896 Bcc 0.6746 90.523 32.301 30.195 0.2783 0.3517 0.8938 Baa -0.1124 -59.991 -21.406 -20.011 0.0759 0.8349 -0.5451 10 H(1) Bbb -0.1013 -54.065 -19.292 -18.034 0.7837 -0.3880 -0.4851 Bcc 0.2138 114.056 40.698 38.045 0.6165 0.3903 0.6838 Baa -0.0197 -2.650 -0.946 -0.884 0.3810 0.8010 0.4617 11 C(13) Bbb -0.0182 -2.437 -0.870 -0.813 0.7706 0.0008 -0.6373 Bcc 0.0379 5.087 1.815 1.697 0.5109 -0.5986 0.6170 Baa -0.0064 -3.397 -1.212 -1.133 0.8351 0.1350 -0.5332 12 H(1) Bbb -0.0027 -1.459 -0.521 -0.487 0.0681 0.9366 0.3438 Bcc 0.0091 4.856 1.733 1.620 0.5458 -0.3235 0.7729 Baa -0.0082 -4.385 -1.565 -1.463 -0.4969 -0.4990 0.7100 13 H(1) Bbb -0.0059 -3.140 -1.120 -1.047 0.3781 0.6120 0.6947 Bcc 0.0141 7.525 2.685 2.510 0.7811 -0.6136 0.1154 Baa -0.0083 -4.454 -1.589 -1.486 0.8550 -0.2067 -0.4756 14 H(1) Bbb -0.0048 -2.545 -0.908 -0.849 0.5075 0.5220 0.6855 Bcc 0.0131 6.999 2.498 2.335 -0.1065 0.8275 -0.5513 Baa -0.0025 -0.338 -0.121 -0.113 0.1032 0.8304 -0.5476 15 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 0.6421 0.3649 0.6742 Bcc 0.0035 0.468 0.167 0.156 0.7597 -0.4211 -0.4955 Baa -0.0026 -1.380 -0.493 -0.460 0.3772 0.6590 -0.6507 16 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.5655 0.3925 0.7253 Bcc 0.0042 2.216 0.791 0.739 0.7334 -0.6416 -0.2246 Baa -0.0019 -1.038 -0.370 -0.346 0.0858 0.8728 -0.4804 17 H(1) Bbb -0.0013 -0.700 -0.250 -0.233 0.5950 0.3419 0.7274 Bcc 0.0033 1.738 0.620 0.580 0.7992 -0.3483 -0.4900 Baa -0.0021 -1.107 -0.395 -0.369 0.1813 0.9384 -0.2940 18 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 0.3674 0.2127 0.9054 Bcc 0.0037 1.956 0.698 0.652 0.9122 -0.2722 -0.3062 Baa -0.2147 15.532 5.542 5.181 -0.5207 0.8476 0.1026 19 O(17) Bbb -0.1304 9.434 3.366 3.147 -0.2220 -0.2505 0.9423 Bcc 0.3450 -24.966 -8.909 -8.328 0.8244 0.4679 0.3185 Baa -0.8717 63.077 22.508 21.040 -0.4378 -0.3184 0.8408 20 O(17) Bbb -0.8428 60.984 21.761 20.342 -0.5511 0.8340 0.0288 Bcc 1.7145 -124.062 -44.268 -41.383 0.7104 0.4507 0.5406 Baa -0.2937 21.251 7.583 7.088 0.2210 0.8521 -0.4745 21 O(17) Bbb -0.2616 18.926 6.753 6.313 0.8738 -0.3891 -0.2917 Bcc 0.5552 -40.176 -14.336 -13.401 0.4332 0.3501 0.8305 Baa -0.0179 -9.546 -3.406 -3.184 -0.0811 0.8068 -0.5852 22 H(1) Bbb -0.0100 -5.324 -1.900 -1.776 0.2123 0.5877 0.7807 Bcc 0.0279 14.870 5.306 4.960 0.9738 -0.0610 -0.2190 --------------------------------------------------------------------------------- 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 -0.000299711 -0.001226782 -0.000067306 2 1 -0.000635562 -0.000480005 0.003776827 3 1 0.001750336 -0.002812814 -0.000419414 4 1 -0.003246708 -0.001776903 -0.001277232 5 6 -0.001496192 -0.000316555 0.006504470 6 6 0.001315609 0.001431193 0.000621032 7 1 0.000152924 0.003734375 -0.000118995 8 1 -0.000174397 -0.000035038 0.004052276 9 6 -0.004947669 -0.007468103 -0.003885351 10 1 0.009351067 0.004722361 0.006025187 11 6 0.000365196 0.000273681 0.000376628 12 1 0.002218097 0.000587107 0.003984399 13 1 0.003307596 -0.001865032 -0.001735372 14 1 -0.001327408 -0.003235448 0.001009385 15 6 -0.000996314 0.000676350 -0.000359596 16 1 0.000006746 0.003561533 -0.001505934 17 1 -0.000814752 0.000935054 0.003616702 18 1 -0.003565292 -0.000922811 -0.001213353 19 8 -0.010061477 0.009721267 -0.005572115 20 8 0.002379785 -0.014134509 -0.011094220 21 8 -0.004027721 0.011831189 0.002214339 22 1 0.010745847 -0.003200111 -0.004932357 ------------------------------------------------------------------- Cartesian Forces: Max 0.014134509 RMS 0.004486402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015212656 RMS 0.003239128 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06554 0.00100 0.00184 0.00215 0.00269 Eigenvalues --- 0.00338 0.00508 0.01737 0.02700 0.03076 Eigenvalues --- 0.03582 0.03663 0.03930 0.04328 0.04351 Eigenvalues --- 0.04382 0.04468 0.04502 0.04624 0.04745 Eigenvalues --- 0.06453 0.06935 0.07449 0.09106 0.09537 Eigenvalues --- 0.11651 0.11868 0.11960 0.12239 0.12352 Eigenvalues --- 0.13756 0.14259 0.14421 0.14809 0.15185 Eigenvalues --- 0.15664 0.15914 0.17280 0.18422 0.21566 Eigenvalues --- 0.22874 0.24156 0.25032 0.27451 0.28067 Eigenvalues --- 0.28598 0.31206 0.31917 0.32035 0.32701 Eigenvalues --- 0.32926 0.33101 0.33132 0.33373 0.33416 Eigenvalues --- 0.33747 0.33926 0.34337 0.37651 0.49731 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.70741 -0.65792 -0.12991 -0.06946 0.06748 D45 D43 D54 D44 D33 1 -0.05790 -0.05309 -0.05112 -0.05000 -0.04860 RFO step: Lambda0=8.480513313D-04 Lambda=-3.70217743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03075585 RMS(Int)= 0.00023350 Iteration 2 RMS(Cart)= 0.00023836 RMS(Int)= 0.00003343 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07201 -0.00381 0.00000 -0.01173 -0.01173 2.06028 R2 2.06345 -0.00320 0.00000 -0.01022 -0.01022 2.05324 R3 2.06976 -0.00387 0.00000 -0.01102 -0.01102 2.05874 R4 2.89694 -0.00696 0.00000 -0.01815 -0.01815 2.87879 R5 2.95139 -0.00775 0.00000 -0.02396 -0.02396 2.92744 R6 2.89239 -0.00683 0.00000 -0.02081 -0.02081 2.87158 R7 2.73651 -0.00976 0.00000 -0.03150 -0.03152 2.70499 R8 2.06802 -0.00371 0.00000 -0.01048 -0.01048 2.05754 R9 2.07905 -0.00400 0.00000 -0.01232 -0.01232 2.06673 R10 2.87994 -0.00838 0.00000 -0.01928 -0.01922 2.86072 R11 2.55654 -0.00069 0.00000 -0.09838 -0.09836 2.45818 R12 2.86706 -0.00706 0.00000 -0.01480 -0.01480 2.85226 R13 2.64099 -0.01126 0.00000 -0.02227 -0.02227 2.61872 R14 2.27973 -0.01237 0.00000 0.05040 0.05041 2.33013 R15 2.07985 -0.00449 0.00000 -0.01379 -0.01379 2.06605 R16 2.07475 -0.00410 0.00000 -0.01207 -0.01207 2.06268 R17 2.06668 -0.00350 0.00000 -0.01112 -0.01112 2.05555 R18 2.06931 -0.00381 0.00000 -0.01094 -0.01094 2.05836 R19 2.07096 -0.00378 0.00000 -0.01148 -0.01148 2.05948 R20 2.06907 -0.00383 0.00000 -0.01088 -0.01088 2.05819 R21 2.68626 -0.01521 0.00000 -0.07224 -0.07231 2.61395 R22 1.83582 -0.01220 0.00000 -0.02495 -0.02495 1.81087 A1 1.89868 0.00075 0.00000 0.00236 0.00235 1.90103 A2 1.89239 0.00061 0.00000 0.00303 0.00303 1.89542 A3 1.92141 -0.00055 0.00000 -0.00451 -0.00452 1.91689 A4 1.88003 0.00083 0.00000 0.00312 0.00312 1.88314 A5 1.95430 -0.00112 0.00000 -0.00299 -0.00299 1.95131 A6 1.91557 -0.00043 0.00000 -0.00062 -0.00062 1.91494 A7 1.98120 -0.00099 0.00000 -0.00709 -0.00709 1.97411 A8 1.93506 0.00102 0.00000 -0.00136 -0.00142 1.93365 A9 1.93908 -0.00048 0.00000 0.00331 0.00332 1.94240 A10 1.92179 -0.00069 0.00000 -0.00174 -0.00175 1.92004 A11 1.87013 0.00140 0.00000 -0.00233 -0.00237 1.86776 A12 1.80773 -0.00019 0.00000 0.01083 0.01082 1.81855 A13 1.88503 0.00057 0.00000 0.00166 0.00162 1.88664 A14 1.89603 0.00065 0.00000 0.00001 0.00000 1.89602 A15 2.00848 -0.00216 0.00000 -0.01013 -0.01007 1.99841 A16 1.87991 -0.00003 0.00000 0.00378 0.00378 1.88369 A17 1.86540 0.00086 0.00000 0.00583 0.00583 1.87123 A18 1.92452 0.00023 0.00000 -0.00016 -0.00024 1.92428 A19 1.71594 -0.00065 0.00000 0.00843 0.00840 1.72434 A20 2.06992 -0.00080 0.00000 -0.01539 -0.01538 2.05454 A21 1.90892 0.00102 0.00000 0.00790 0.00779 1.91671 A22 1.84641 0.00006 0.00000 -0.00581 -0.00585 1.84057 A23 1.90588 -0.00004 0.00000 0.00806 0.00802 1.91390 A24 1.98962 0.00025 0.00000 -0.00061 -0.00058 1.98904 A25 2.69142 -0.00038 0.00000 -0.00991 -0.00992 2.68150 A26 1.92584 -0.00103 0.00000 -0.00526 -0.00527 1.92057 A27 1.94579 -0.00065 0.00000 -0.00412 -0.00413 1.94166 A28 1.93799 -0.00104 0.00000 -0.00415 -0.00416 1.93383 A29 1.88576 0.00097 0.00000 0.00629 0.00628 1.89204 A30 1.88915 0.00097 0.00000 0.00386 0.00384 1.89299 A31 1.87721 0.00093 0.00000 0.00411 0.00410 1.88131 A32 1.93174 -0.00067 0.00000 -0.00325 -0.00325 1.92849 A33 1.92221 -0.00057 0.00000 -0.00335 -0.00336 1.91886 A34 1.92867 -0.00060 0.00000 -0.00120 -0.00120 1.92746 A35 1.89349 0.00062 0.00000 0.00235 0.00234 1.89583 A36 1.89437 0.00070 0.00000 0.00332 0.00332 1.89769 A37 1.89241 0.00059 0.00000 0.00241 0.00240 1.89481 A38 1.90861 0.00040 0.00000 0.00465 0.00458 1.91319 A39 1.73283 0.00135 0.00000 0.00781 0.00776 1.74059 A40 1.91324 -0.00193 0.00000 -0.00352 -0.00352 1.90971 D1 -1.07453 0.00064 0.00000 0.00639 0.00637 -1.06816 D2 1.09937 -0.00022 0.00000 -0.00242 -0.00241 1.09695 D3 3.09964 -0.00012 0.00000 0.01202 0.01202 3.11166 D4 1.03999 0.00046 0.00000 0.00425 0.00424 1.04423 D5 -3.06930 -0.00040 0.00000 -0.00455 -0.00454 -3.07384 D6 -1.06902 -0.00030 0.00000 0.00988 0.00989 -1.05913 D7 3.12699 0.00050 0.00000 0.00583 0.00581 3.13280 D8 -0.98230 -0.00037 0.00000 -0.00298 -0.00297 -0.98527 D9 1.01797 -0.00027 0.00000 0.01146 0.01147 1.02944 D10 2.83258 0.00035 0.00000 0.00792 0.00792 2.84050 D11 0.79819 -0.00026 0.00000 0.00256 0.00258 0.80077 D12 -1.36868 0.00049 0.00000 0.01010 0.01011 -1.35857 D13 0.65154 0.00028 0.00000 0.01643 0.01642 0.66796 D14 -1.38286 -0.00033 0.00000 0.01106 0.01107 -1.37178 D15 2.73346 0.00042 0.00000 0.01860 0.01861 2.75207 D16 -1.30322 0.00011 0.00000 0.00582 0.00586 -1.29736 D17 2.94558 -0.00050 0.00000 0.00046 0.00051 2.94609 D18 0.77871 0.00024 0.00000 0.00800 0.00804 0.78675 D19 3.02585 0.00032 0.00000 0.00746 0.00747 3.03332 D20 -1.16361 0.00029 0.00000 0.00614 0.00614 -1.15746 D21 0.92682 0.00027 0.00000 0.00621 0.00622 0.93304 D22 -1.05011 -0.00073 0.00000 -0.00406 -0.00404 -1.05415 D23 1.04362 -0.00075 0.00000 -0.00538 -0.00536 1.03825 D24 3.13404 -0.00077 0.00000 -0.00531 -0.00529 3.12876 D25 0.94475 0.00049 0.00000 -0.00196 -0.00199 0.94277 D26 3.03848 0.00046 0.00000 -0.00328 -0.00331 3.03517 D27 -1.15428 0.00044 0.00000 -0.00320 -0.00323 -1.15751 D28 1.00871 -0.00163 0.00000 -0.01724 -0.01725 0.99146 D29 -1.16451 -0.00105 0.00000 -0.00891 -0.00891 -1.17342 D30 3.08705 -0.00077 0.00000 -0.01098 -0.01096 3.07609 D31 -0.27182 -0.00013 0.00000 -0.01001 -0.00989 -0.28171 D32 1.70279 -0.00079 0.00000 -0.01752 -0.01748 1.68532 D33 -2.25816 -0.00012 0.00000 -0.02520 -0.02518 -2.28334 D34 1.82096 -0.00013 0.00000 -0.01003 -0.00994 1.81102 D35 -2.48761 -0.00079 0.00000 -0.01753 -0.01753 -2.50514 D36 -0.16538 -0.00012 0.00000 -0.02521 -0.02524 -0.19061 D37 -2.42361 0.00044 0.00000 -0.00231 -0.00224 -2.42585 D38 -0.44900 -0.00023 0.00000 -0.00982 -0.00982 -0.45882 D39 1.87324 0.00045 0.00000 -0.01750 -0.01753 1.85571 D40 0.29418 -0.00045 0.00000 -0.01765 -0.01763 0.27654 D41 -1.85188 0.00069 0.00000 -0.00230 -0.00225 -1.85413 D42 2.28292 0.00038 0.00000 -0.00262 -0.00255 2.28036 D43 1.16420 0.00065 0.00000 0.00110 0.00107 1.16527 D44 -3.02344 0.00075 0.00000 0.00279 0.00276 -3.02068 D45 -0.93051 0.00079 0.00000 0.00242 0.00240 -0.92812 D46 3.06640 -0.00050 0.00000 0.00013 0.00018 3.06657 D47 -1.12124 -0.00040 0.00000 0.00183 0.00186 -1.11937 D48 0.97169 -0.00036 0.00000 0.00146 0.00150 0.97319 D49 -1.12242 -0.00036 0.00000 0.00584 0.00582 -1.11660 D50 0.97313 -0.00026 0.00000 0.00753 0.00751 0.98064 D51 3.06605 -0.00021 0.00000 0.00716 0.00715 3.07320 D52 -3.07236 0.00003 0.00000 0.01436 0.01441 -3.05794 D53 1.35125 0.00032 0.00000 -0.00290 -0.00295 1.34830 D54 -0.70934 0.00011 0.00000 -0.00073 -0.00073 -0.71006 D55 -0.65047 0.00064 0.00000 0.02335 0.02339 -0.62708 D56 0.96194 0.00002 0.00000 -0.00335 -0.00347 0.95846 Item Value Threshold Converged? Maximum Force 0.015213 0.000450 NO RMS Force 0.003239 0.000300 NO Maximum Displacement 0.119638 0.001800 NO RMS Displacement 0.030735 0.001200 NO Predicted change in Energy=-1.453827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455086 1.304268 -0.715352 2 1 0 1.563770 1.268040 -1.799571 3 1 0 0.664379 2.005714 -0.463770 4 1 0 2.383617 1.678174 -0.285355 5 6 0 1.165288 -0.091477 -0.178112 6 6 0 -0.149641 -0.695110 -0.731647 7 1 0 -0.128050 -1.769695 -0.557601 8 1 0 -0.182389 -0.529682 -1.812231 9 6 0 -1.408100 -0.161157 -0.081377 10 1 0 -0.873216 0.376433 0.975508 11 6 0 -2.136568 0.961723 -0.778958 12 1 0 -2.554128 0.606735 -1.724975 13 1 0 -2.952870 1.345674 -0.164420 14 1 0 -1.461502 1.788374 -0.989056 15 6 0 2.327040 -1.029693 -0.459527 16 1 0 2.163473 -1.993798 0.020254 17 1 0 2.425606 -1.187597 -1.533341 18 1 0 3.257598 -0.605827 -0.084509 19 8 0 1.055746 -0.086678 1.249100 20 8 0 0.074168 0.807615 1.636542 21 8 0 -2.226000 -1.214711 0.294673 22 1 0 -3.052177 -0.870254 0.636824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090255 0.000000 3 H 1.086526 1.771280 0.000000 4 H 1.089438 1.770088 1.759231 0.000000 5 C 1.523388 2.153185 2.175021 2.151161 0.000000 6 C 2.563771 2.816060 2.833519 3.499864 1.549132 7 H 3.461279 3.692233 3.858816 4.274388 2.152476 8 H 2.692181 2.506200 2.993927 3.713539 2.163008 9 C 3.278297 3.718442 3.022701 4.219226 2.576148 10 H 3.023388 3.799333 2.662757 3.727099 2.388572 11 C 3.608512 3.850711 3.005754 4.603153 3.517456 12 H 4.192814 4.171328 3.729151 5.253743 4.088317 13 H 4.442445 4.804142 3.689140 5.348204 4.361745 14 H 2.969134 3.174894 2.200575 3.910535 3.330390 15 C 2.504621 2.767288 3.460947 2.714053 1.519576 16 H 3.452559 3.782988 4.298564 3.691238 2.157440 17 H 2.796499 2.616065 3.800413 3.126001 2.150936 18 H 2.701014 3.053174 3.699834 2.453741 2.156636 19 O 2.439933 3.374574 2.732251 2.689330 1.431418 20 O 2.772183 3.773298 2.488995 3.128117 2.300408 21 O 4.573379 4.991219 4.393252 5.473006 3.603611 22 H 5.183854 5.640504 4.826519 6.073941 4.365504 6 7 8 9 10 6 C 0.000000 7 H 1.088803 0.000000 8 H 1.093664 1.764846 0.000000 9 C 1.513828 2.110145 2.152681 0.000000 10 H 2.141529 2.740723 3.011608 1.300812 0.000000 11 C 2.587511 3.397615 2.666601 1.509353 2.239816 12 H 2.909133 3.591105 2.631389 2.145799 3.189218 13 H 3.513494 4.223710 3.729318 2.159572 2.561997 14 H 2.820449 3.824148 2.772569 2.151141 2.489814 15 C 2.513949 2.566064 2.894314 3.853391 3.778644 16 H 2.757252 2.373861 3.317334 4.015599 3.968877 17 H 2.741743 2.795007 2.704120 4.226001 4.429756 18 H 3.469299 3.611235 3.850237 4.686841 4.376311 19 O 2.397187 2.738264 3.331813 2.801116 2.002552 20 O 2.813644 3.390824 3.707859 2.467161 1.233053 21 O 2.373729 2.331475 3.014077 1.385767 2.196657 22 H 3.213737 3.284230 3.788080 1.929150 2.533142 11 12 13 14 15 11 C 0.000000 12 H 1.093308 0.000000 13 H 1.091524 1.772105 0.000000 14 H 1.087753 1.769656 1.760735 0.000000 15 C 4.898119 5.301420 5.797147 4.751311 0.000000 16 H 5.278655 5.662539 6.112540 5.335164 1.089239 17 H 5.099226 5.296612 6.100772 4.925674 1.089828 18 H 5.660079 6.159350 6.510350 5.368455 1.089146 19 O 3.924669 4.728333 4.485384 3.855087 2.329136 20 O 3.278070 4.271778 3.563135 3.195925 3.583941 21 O 2.428487 2.739400 2.700866 3.354242 4.618790 22 H 2.489763 2.829778 2.358430 3.498862 5.492120 16 17 18 19 20 16 H 0.000000 17 H 1.769839 0.000000 18 H 1.770465 1.769119 0.000000 19 O 2.524724 3.290976 2.626059 0.000000 20 O 3.850389 4.422475 3.885108 1.383244 0.000000 21 O 4.466515 4.997981 5.530313 3.599062 3.343828 22 H 5.370802 5.900545 6.356375 4.226571 3.686287 21 22 21 O 0.000000 22 H 0.958272 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 1.456288 1.344983 -0.635472 2 1 0 1.565845 1.372980 -1.719847 3 1 0 0.665735 2.030739 -0.343407 4 1 0 2.384658 1.692242 -0.183348 5 6 0 1.165332 -0.079970 -0.182080 6 6 0 -0.149451 -0.649017 -0.771437 7 1 0 -0.128555 -1.732037 -0.661332 8 1 0 -0.181225 -0.419856 -1.840351 9 6 0 -1.408170 -0.153814 -0.091676 10 1 0 -0.873879 0.319929 0.995620 11 6 0 -2.135487 1.008824 -0.722095 12 1 0 -2.552452 0.710728 -1.687808 13 1 0 -2.952098 1.356157 -0.086539 14 1 0 -1.459825 1.846089 -0.882324 15 6 0 2.326833 -1.000522 -0.517656 16 1 0 2.162377 -1.991261 -0.095955 17 1 0 2.426201 -1.094598 -1.598860 18 1 0 3.257300 -0.600136 -0.117455 19 8 0 1.054619 -0.159657 1.242824 20 8 0 0.073182 0.710667 1.681782 21 8 0 -2.226920 -1.227334 0.220662 22 1 0 -3.053201 -0.903285 0.581962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3520916 1.1345600 1.1211255 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 518.2348525780 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 = 518.2197778321 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999538 -0.030391 0.000078 0.000830 Ang= -3.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -462.013332578 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000030463 0.000128705 0.000018965 2 1 -0.000040740 -0.000013142 -0.000002992 3 1 0.000116383 -0.000008193 0.000029871 4 1 0.000036721 0.000003331 -0.000014876 5 6 0.000205457 -0.000026218 -0.000541746 6 6 -0.000025091 -0.000061206 -0.000269099 7 1 0.000022732 -0.000012049 0.000128454 8 1 0.000040265 -0.000118579 -0.000037672 9 6 -0.000086441 0.000028543 -0.000389731 10 1 -0.000084421 0.000275220 0.000234005 11 6 -0.000074230 0.000065353 -0.000137302 12 1 -0.000063238 0.000005077 -0.000057444 13 1 -0.000014994 0.000001808 0.000042206 14 1 -0.000006471 0.000009989 -0.000053401 15 6 0.000127110 -0.000034720 -0.000073471 16 1 -0.000001683 -0.000012033 0.000006665 17 1 -0.000009604 -0.000001844 -0.000010790 18 1 0.000033216 0.000014670 -0.000003853 19 8 0.000662030 -0.000820148 0.000025364 20 8 -0.000354438 0.001107620 0.001112926 21 8 -0.000048514 -0.000675651 -0.000156924 22 1 -0.000403587 0.000143467 0.000150845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112926 RMS 0.000281737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311353 RMS 0.000207291 Search for a saddle point. Step number 2 out of a maximum of 128 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 --- -0.06747 0.00089 0.00166 0.00214 0.00256 Eigenvalues --- 0.00320 0.00508 0.01742 0.02696 0.03083 Eigenvalues --- 0.03585 0.03659 0.03928 0.04328 0.04352 Eigenvalues --- 0.04382 0.04469 0.04502 0.04624 0.04743 Eigenvalues --- 0.06452 0.06934 0.07465 0.09111 0.09535 Eigenvalues --- 0.11654 0.11868 0.11959 0.12236 0.12351 Eigenvalues --- 0.13775 0.14268 0.14433 0.14818 0.15184 Eigenvalues --- 0.15665 0.15971 0.17425 0.18444 0.21569 Eigenvalues --- 0.22872 0.24241 0.25232 0.27461 0.28075 Eigenvalues --- 0.28839 0.31492 0.31919 0.32052 0.32700 Eigenvalues --- 0.32926 0.33101 0.33132 0.33379 0.33433 Eigenvalues --- 0.33761 0.33926 0.34330 0.38096 0.49834 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.71443 -0.64926 -0.12350 -0.07011 0.06887 D45 D43 D33 D54 R13 1 -0.05775 -0.05293 -0.05281 -0.05136 0.05054 RFO step: Lambda0=4.776904055D-07 Lambda=-5.21120325D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984137 RMS(Int)= 0.00021241 Iteration 2 RMS(Cart)= 0.00024567 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R2 2.05324 -0.00008 0.00000 -0.00046 -0.00046 2.05277 R3 2.05874 0.00003 0.00000 0.00005 0.00005 2.05879 R4 2.87879 0.00010 0.00000 0.00001 0.00001 2.87880 R5 2.92744 0.00027 0.00000 -0.00107 -0.00110 2.92634 R6 2.87158 0.00015 0.00000 0.00047 0.00047 2.87205 R7 2.70499 0.00061 0.00000 0.00290 0.00290 2.70789 R8 2.05754 0.00003 0.00000 0.00012 0.00012 2.05766 R9 2.06673 0.00002 0.00000 0.00018 0.00018 2.06691 R10 2.86072 0.00036 0.00000 0.00006 0.00004 2.86076 R11 2.45818 0.00100 0.00000 0.00680 0.00682 2.46500 R12 2.85226 0.00023 0.00000 0.00084 0.00084 2.85311 R13 2.61872 0.00067 0.00000 0.00164 0.00164 2.62036 R14 2.33013 0.00073 0.00000 0.00638 0.00641 2.33654 R15 2.06605 0.00007 0.00000 0.00014 0.00014 2.06619 R16 2.06268 0.00004 0.00000 0.00010 0.00010 2.06278 R17 2.05555 0.00001 0.00000 -0.00030 -0.00030 2.05526 R18 2.05836 0.00001 0.00000 -0.00001 -0.00001 2.05835 R19 2.05948 0.00001 0.00000 0.00002 0.00002 2.05949 R20 2.05819 0.00003 0.00000 -0.00004 -0.00004 2.05814 R21 2.61395 0.00131 0.00000 0.00496 0.00497 2.61892 R22 1.81087 0.00045 0.00000 0.00096 0.00096 1.81183 A1 1.90103 0.00000 0.00000 0.00086 0.00086 1.90189 A2 1.89542 0.00001 0.00000 -0.00036 -0.00036 1.89506 A3 1.91689 -0.00003 0.00000 0.00051 0.00051 1.91741 A4 1.88314 -0.00004 0.00000 -0.00068 -0.00068 1.88246 A5 1.95131 0.00006 0.00000 -0.00044 -0.00044 1.95087 A6 1.91494 0.00000 0.00000 0.00009 0.00009 1.91503 A7 1.97411 0.00013 0.00000 0.00425 0.00425 1.97836 A8 1.93365 -0.00009 0.00000 -0.00068 -0.00070 1.93295 A9 1.94240 -0.00002 0.00000 0.00037 0.00040 1.94280 A10 1.92004 -0.00004 0.00000 -0.00122 -0.00119 1.91885 A11 1.86776 -0.00006 0.00000 -0.00372 -0.00376 1.86400 A12 1.81855 0.00008 0.00000 0.00057 0.00058 1.81912 A13 1.88664 -0.00011 0.00000 -0.00357 -0.00354 1.88310 A14 1.89602 -0.00008 0.00000 0.00297 0.00302 1.89904 A15 1.99841 0.00026 0.00000 -0.00046 -0.00061 1.99781 A16 1.88369 0.00004 0.00000 0.00036 0.00035 1.88404 A17 1.87123 -0.00008 0.00000 -0.00135 -0.00131 1.86991 A18 1.92428 -0.00004 0.00000 0.00190 0.00193 1.92622 A19 1.72434 0.00001 0.00000 -0.00241 -0.00245 1.72189 A20 2.05454 0.00001 0.00000 0.00082 0.00083 2.05536 A21 1.91671 -0.00002 0.00000 -0.00112 -0.00110 1.91561 A22 1.84057 0.00004 0.00000 0.00231 0.00232 1.84289 A23 1.91390 0.00005 0.00000 0.00353 0.00355 1.91745 A24 1.98904 -0.00007 0.00000 -0.00242 -0.00244 1.98660 A25 2.68150 0.00001 0.00000 0.00073 0.00064 2.68215 A26 1.92057 0.00005 0.00000 -0.00091 -0.00091 1.91966 A27 1.94166 -0.00006 0.00000 -0.00059 -0.00060 1.94107 A28 1.93383 0.00005 0.00000 0.00145 0.00145 1.93528 A29 1.89204 -0.00001 0.00000 0.00004 0.00004 1.89208 A30 1.89299 -0.00004 0.00000 -0.00017 -0.00017 1.89283 A31 1.88131 0.00001 0.00000 0.00018 0.00018 1.88149 A32 1.92849 0.00000 0.00000 0.00066 0.00066 1.92914 A33 1.91886 -0.00002 0.00000 -0.00059 -0.00059 1.91826 A34 1.92746 0.00001 0.00000 -0.00010 -0.00010 1.92737 A35 1.89583 0.00000 0.00000 -0.00003 -0.00003 1.89580 A36 1.89769 0.00000 0.00000 0.00005 0.00005 1.89774 A37 1.89481 0.00000 0.00000 0.00000 0.00000 1.89482 A38 1.91319 0.00021 0.00000 0.00193 0.00189 1.91508 A39 1.74059 -0.00040 0.00000 0.00196 0.00189 1.74249 A40 1.90971 0.00004 0.00000 -0.00023 -0.00023 1.90949 D1 -1.06816 0.00003 0.00000 0.02962 0.02960 -1.03857 D2 1.09695 0.00001 0.00000 0.03066 0.03066 1.12762 D3 3.11166 0.00003 0.00000 0.03117 0.03118 -3.14034 D4 1.04423 0.00005 0.00000 0.03076 0.03074 1.07497 D5 -3.07384 0.00002 0.00000 0.03180 0.03181 -3.04203 D6 -1.05913 0.00005 0.00000 0.03231 0.03233 -1.02680 D7 3.13280 0.00004 0.00000 0.02969 0.02967 -3.12072 D8 -0.98527 0.00001 0.00000 0.03073 0.03074 -0.95453 D9 1.02944 0.00004 0.00000 0.03124 0.03126 1.06070 D10 2.84050 0.00000 0.00000 0.02858 0.02860 2.86910 D11 0.80077 0.00005 0.00000 0.02850 0.02850 0.82927 D12 -1.35857 -0.00002 0.00000 0.02405 0.02406 -1.33451 D13 0.66796 0.00005 0.00000 0.02729 0.02730 0.69526 D14 -1.37178 0.00011 0.00000 0.02721 0.02721 -1.34458 D15 2.75207 0.00003 0.00000 0.02276 0.02276 2.77483 D16 -1.29736 0.00001 0.00000 0.02915 0.02916 -1.26820 D17 2.94609 0.00007 0.00000 0.02907 0.02906 2.97514 D18 0.78675 0.00000 0.00000 0.02462 0.02462 0.81137 D19 3.03332 -0.00003 0.00000 0.00412 0.00413 3.03744 D20 -1.15746 -0.00004 0.00000 0.00413 0.00413 -1.15333 D21 0.93304 -0.00004 0.00000 0.00369 0.00370 0.93674 D22 -1.05415 0.00004 0.00000 0.00822 0.00823 -1.04592 D23 1.03825 0.00003 0.00000 0.00823 0.00824 1.04649 D24 3.12876 0.00003 0.00000 0.00780 0.00781 3.13656 D25 0.94277 0.00000 0.00000 0.00369 0.00368 0.94644 D26 3.03517 -0.00001 0.00000 0.00370 0.00368 3.03885 D27 -1.15751 -0.00002 0.00000 0.00326 0.00325 -1.15426 D28 0.99146 0.00005 0.00000 -0.00165 -0.00161 0.98985 D29 -1.17342 -0.00005 0.00000 -0.00466 -0.00461 -1.17803 D30 3.07609 -0.00002 0.00000 -0.00193 -0.00190 3.07419 D31 -0.28171 0.00000 0.00000 -0.02197 -0.02196 -0.30367 D32 1.68532 0.00007 0.00000 -0.02043 -0.02042 1.66489 D33 -2.28334 -0.00005 0.00000 -0.02441 -0.02440 -2.30774 D34 1.81102 -0.00003 0.00000 -0.02772 -0.02772 1.78329 D35 -2.50514 0.00003 0.00000 -0.02617 -0.02618 -2.53132 D36 -0.19061 -0.00008 0.00000 -0.03016 -0.03016 -0.22078 D37 -2.42585 -0.00005 0.00000 -0.02704 -0.02702 -2.45287 D38 -0.45882 0.00001 0.00000 -0.02549 -0.02548 -0.48430 D39 1.85571 -0.00010 0.00000 -0.02948 -0.02946 1.82624 D40 0.27654 0.00000 0.00000 -0.00073 -0.00074 0.27581 D41 -1.85413 -0.00004 0.00000 -0.00143 -0.00143 -1.85556 D42 2.28036 0.00000 0.00000 -0.00190 -0.00192 2.27844 D43 1.16527 -0.00002 0.00000 0.01146 0.01147 1.17674 D44 -3.02068 -0.00004 0.00000 0.01052 0.01054 -3.01014 D45 -0.92812 -0.00004 0.00000 0.01132 0.01134 -0.91678 D46 3.06657 0.00002 0.00000 0.01039 0.01037 3.07695 D47 -1.11937 0.00001 0.00000 0.00946 0.00944 -1.10993 D48 0.97319 0.00001 0.00000 0.01026 0.01024 0.98343 D49 -1.11660 0.00007 0.00000 0.01493 0.01493 -1.10167 D50 0.98064 0.00006 0.00000 0.01399 0.01399 0.99463 D51 3.07320 0.00006 0.00000 0.01479 0.01479 3.08799 D52 -3.05794 0.00004 0.00000 0.00658 0.00656 -3.05139 D53 1.34830 0.00001 0.00000 0.00820 0.00822 1.35652 D54 -0.71006 -0.00003 0.00000 0.00438 0.00438 -0.70568 D55 -0.62708 0.00012 0.00000 0.01979 0.01978 -0.60730 D56 0.95846 -0.00005 0.00000 -0.01261 -0.01261 0.94585 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.093868 0.001800 NO RMS Displacement 0.019852 0.001200 NO Predicted change in Energy=-2.643506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441901 1.306337 -0.710846 2 1 0 1.514097 1.279765 -1.798382 3 1 0 0.663780 2.008619 -0.425653 4 1 0 2.386060 1.672572 -0.309135 5 6 0 1.163974 -0.092859 -0.176303 6 6 0 -0.149238 -0.707879 -0.719662 7 1 0 -0.125660 -1.777842 -0.519036 8 1 0 -0.181414 -0.568931 -1.804083 9 6 0 -1.408510 -0.161899 -0.081005 10 1 0 -0.873731 0.372564 0.981949 11 6 0 -2.122900 0.965687 -0.786478 12 1 0 -2.545678 0.608354 -1.729376 13 1 0 -2.933967 1.363920 -0.174010 14 1 0 -1.438446 1.782491 -1.003769 15 6 0 2.330869 -1.022101 -0.467398 16 1 0 2.175425 -1.990518 0.006342 17 1 0 2.426597 -1.172037 -1.542619 18 1 0 3.259912 -0.594585 -0.092833 19 8 0 1.061281 -0.093512 1.252964 20 8 0 0.075744 0.795587 1.651535 21 8 0 -2.240024 -1.209183 0.285789 22 1 0 -3.068945 -0.857481 0.615107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090254 0.000000 3 H 1.086281 1.771624 0.000000 4 H 1.089465 1.769880 1.758622 0.000000 5 C 1.523394 2.153561 2.174529 2.151251 0.000000 6 C 2.566879 2.807320 2.850754 3.501829 1.548552 7 H 3.464997 3.697904 3.869008 4.272956 2.149370 8 H 2.710525 2.508479 3.042726 3.721709 2.164805 9 C 3.267608 3.683668 3.020649 4.220911 2.575174 10 H 3.016561 3.775577 2.649898 3.739405 2.389646 11 C 3.581839 3.788185 2.997247 4.588928 3.506619 12 H 4.174371 4.115499 3.736450 5.241344 4.082310 13 H 4.409051 4.736131 3.663707 5.330686 4.349176 14 H 2.934097 3.098653 2.191964 3.888630 3.312737 15 C 2.504227 2.781587 3.459218 2.699880 1.519826 16 H 3.452777 3.793302 4.297067 3.682678 2.158125 17 H 2.793530 2.628575 3.804170 3.100794 2.150735 18 H 2.701964 3.077330 3.691522 2.439345 2.156769 19 O 2.441516 3.376633 2.719323 2.704486 1.432952 20 O 2.776345 3.768980 2.476275 3.154502 2.305336 21 O 4.569212 4.963069 4.392320 5.482617 3.612051 22 H 5.175712 5.603305 4.819850 6.083787 4.373623 6 7 8 9 10 6 C 0.000000 7 H 1.088866 0.000000 8 H 1.093760 1.765198 0.000000 9 C 1.513850 2.109229 2.154167 0.000000 10 H 2.141898 2.727052 3.021207 1.304420 0.000000 11 C 2.588557 3.404034 2.675807 1.509800 2.244895 12 H 2.914604 3.607679 2.642220 2.145593 3.194102 13 H 3.513517 4.228037 3.737593 2.159582 2.561953 14 H 2.818637 3.825486 2.783849 2.152450 2.499974 15 C 2.512629 2.570671 2.881606 3.856450 3.783538 16 H 2.752509 2.369862 3.294425 4.024434 3.979111 17 H 2.743652 2.815801 2.689576 4.226670 4.432990 18 H 3.468149 3.611627 3.843404 4.688446 4.379217 19 O 2.394589 2.717679 3.334044 2.807850 2.008718 20 O 2.816665 3.372607 3.724155 2.474163 1.236444 21 O 2.373525 2.332734 3.002559 1.386635 2.203026 22 H 3.213826 3.285768 3.778039 1.930143 2.542941 11 12 13 14 15 11 C 0.000000 12 H 1.093382 0.000000 13 H 1.091575 1.772233 0.000000 14 H 1.087594 1.769482 1.760763 0.000000 15 C 4.887655 5.294496 5.787717 4.728759 0.000000 16 H 5.276676 5.661773 6.114791 5.321277 1.089231 17 H 5.083260 5.284713 6.086034 4.894706 1.089837 18 H 5.647146 6.150627 6.496651 5.343675 1.089123 19 O 3.926861 4.732560 4.485797 3.854979 2.331046 20 O 3.287381 4.282226 3.565666 3.212068 3.588796 21 O 2.427660 2.730889 2.704410 3.354937 4.636308 22 H 2.486641 2.814086 2.361260 3.499820 5.509711 16 17 18 19 20 16 H 0.000000 17 H 1.769824 0.000000 18 H 1.770474 1.769109 0.000000 19 O 2.528639 3.292808 2.626066 0.000000 20 O 3.857163 4.427265 3.887715 1.385872 0.000000 21 O 4.492746 5.012165 5.547106 3.616458 3.353677 22 H 5.399795 5.912335 6.373753 4.248444 3.700795 21 22 21 O 0.000000 22 H 0.958778 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 1.442233 1.353783 -0.623039 2 1 0 1.513029 1.401247 -1.709957 3 1 0 0.664923 2.035455 -0.289693 4 1 0 2.387135 1.691309 -0.198574 5 6 0 1.164092 -0.078395 -0.184596 6 6 0 -0.150201 -0.654287 -0.766829 7 1 0 -0.127051 -1.735437 -0.639516 8 1 0 -0.183666 -0.441841 -1.839236 9 6 0 -1.408312 -0.152346 -0.090844 10 1 0 -0.871841 0.308243 1.005317 11 6 0 -2.122878 1.021031 -0.717005 12 1 0 -2.547082 0.728930 -1.681480 13 1 0 -2.932912 1.377104 -0.077792 14 1 0 -1.438180 1.850352 -0.879101 15 6 0 2.330024 -0.986313 -0.539786 16 1 0 2.174564 -1.984641 -0.132848 17 1 0 2.424289 -1.062779 -1.622843 18 1 0 3.259814 -0.585791 -0.138213 19 8 0 1.063216 -0.176262 1.241446 20 8 0 0.078753 0.684193 1.700893 21 8 0 -2.240027 -1.221707 0.204915 22 1 0 -3.068304 -0.892777 0.558492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3473062 1.1333791 1.1209221 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 517.9956517687 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 = 517.9805586541 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005707 -0.000735 0.000317 Ang= -0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.013349303 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000055712 -0.000026940 -0.000021526 2 1 0.000007114 0.000012354 -0.000020254 3 1 -0.000060765 -0.000009533 0.000065853 4 1 0.000001229 0.000003681 0.000003713 5 6 -0.000029706 -0.000012404 0.000055960 6 6 -0.000055051 0.000078933 0.000078682 7 1 -0.000021956 -0.000038149 -0.000067538 8 1 0.000002751 0.000062707 -0.000001897 9 6 -0.000055777 -0.000054545 -0.000094736 10 1 0.000057421 -0.000132532 0.000091540 11 6 0.000014838 -0.000013236 0.000039347 12 1 -0.000000032 -0.000008388 -0.000014286 13 1 -0.000020647 -0.000006712 -0.000005999 14 1 0.000027857 0.000025967 -0.000011109 15 6 -0.000019284 -0.000014181 0.000059748 16 1 0.000000313 -0.000014182 0.000008917 17 1 0.000008055 0.000002357 -0.000014124 18 1 0.000011989 0.000001394 0.000008861 19 8 -0.000185347 0.000245961 0.000087404 20 8 0.000161243 -0.000200549 -0.000345742 21 8 0.000046848 0.000120128 0.000107085 22 1 0.000053194 -0.000022131 -0.000009899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345742 RMS 0.000079429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357956 RMS 0.000050042 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06742 0.00082 0.00168 0.00215 0.00266 Eigenvalues --- 0.00366 0.00508 0.01744 0.02696 0.03085 Eigenvalues --- 0.03588 0.03663 0.03930 0.04328 0.04352 Eigenvalues --- 0.04382 0.04469 0.04502 0.04624 0.04745 Eigenvalues --- 0.06452 0.06934 0.07464 0.09112 0.09533 Eigenvalues --- 0.11653 0.11868 0.11959 0.12236 0.12351 Eigenvalues --- 0.13775 0.14268 0.14433 0.14818 0.15183 Eigenvalues --- 0.15665 0.15970 0.17421 0.18443 0.21569 Eigenvalues --- 0.22875 0.24234 0.25223 0.27460 0.28076 Eigenvalues --- 0.28820 0.31472 0.31919 0.32051 0.32700 Eigenvalues --- 0.32926 0.33101 0.33132 0.33379 0.33433 Eigenvalues --- 0.33763 0.33927 0.34333 0.38068 0.49829 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71382 0.65002 0.12534 0.07043 -0.06865 D45 D43 D33 D54 R13 1 0.05728 0.05258 0.05160 0.05125 -0.05018 RFO step: Lambda0=2.206660452D-09 Lambda=-6.42151379D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590552 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 0.00002 0.00000 0.00002 0.00002 2.06030 R2 2.05277 0.00005 0.00000 0.00021 0.00021 2.05299 R3 2.05879 0.00000 0.00000 0.00001 0.00001 2.05880 R4 2.87880 -0.00003 0.00000 0.00001 0.00001 2.87880 R5 2.92634 0.00002 0.00000 0.00075 0.00075 2.92709 R6 2.87205 0.00000 0.00000 -0.00009 -0.00009 2.87196 R7 2.70789 -0.00010 0.00000 -0.00034 -0.00034 2.70755 R8 2.05766 0.00002 0.00000 0.00005 0.00005 2.05770 R9 2.06691 0.00001 0.00000 -0.00005 -0.00005 2.06686 R10 2.86076 -0.00010 0.00000 0.00008 0.00007 2.86084 R11 2.46500 -0.00011 0.00000 -0.00157 -0.00157 2.46343 R12 2.85311 -0.00001 0.00000 -0.00013 -0.00013 2.85298 R13 2.62036 -0.00011 0.00000 -0.00014 -0.00014 2.62023 R14 2.33654 -0.00013 0.00000 -0.00051 -0.00050 2.33604 R15 2.06619 0.00002 0.00000 0.00005 0.00005 2.06624 R16 2.06278 0.00001 0.00000 0.00000 0.00000 2.06278 R17 2.05526 0.00004 0.00000 0.00023 0.00023 2.05549 R18 2.05835 0.00002 0.00000 0.00004 0.00004 2.05839 R19 2.05949 0.00001 0.00000 0.00005 0.00005 2.05954 R20 2.05814 0.00001 0.00000 0.00005 0.00005 2.05820 R21 2.61892 -0.00036 0.00000 -0.00137 -0.00137 2.61755 R22 1.81183 -0.00006 0.00000 -0.00011 -0.00011 1.81172 A1 1.90189 0.00004 0.00000 0.00009 0.00009 1.90198 A2 1.89506 -0.00001 0.00000 0.00015 0.00015 1.89521 A3 1.91741 0.00004 0.00000 0.00024 0.00024 1.91765 A4 1.88246 0.00003 0.00000 0.00021 0.00021 1.88267 A5 1.95087 -0.00011 0.00000 -0.00085 -0.00085 1.95001 A6 1.91503 0.00001 0.00000 0.00018 0.00018 1.91522 A7 1.97836 -0.00002 0.00000 -0.00133 -0.00133 1.97703 A8 1.93295 0.00005 0.00000 0.00064 0.00064 1.93359 A9 1.94280 -0.00004 0.00000 -0.00063 -0.00063 1.94217 A10 1.91885 0.00000 0.00000 0.00048 0.00048 1.91933 A11 1.86400 0.00003 0.00000 0.00120 0.00120 1.86520 A12 1.81912 -0.00002 0.00000 -0.00025 -0.00025 1.81888 A13 1.88310 0.00001 0.00000 0.00109 0.00109 1.88419 A14 1.89904 0.00003 0.00000 -0.00122 -0.00122 1.89782 A15 1.99781 -0.00004 0.00000 0.00058 0.00056 1.99837 A16 1.88404 -0.00001 0.00000 -0.00017 -0.00018 1.88387 A17 1.86991 0.00001 0.00000 0.00034 0.00035 1.87026 A18 1.92622 0.00000 0.00000 -0.00057 -0.00057 1.92565 A19 1.72189 -0.00003 0.00000 0.00100 0.00100 1.72289 A20 2.05536 -0.00002 0.00000 -0.00065 -0.00064 2.05472 A21 1.91561 0.00003 0.00000 0.00041 0.00041 1.91602 A22 1.84289 0.00001 0.00000 -0.00011 -0.00011 1.84278 A23 1.91745 -0.00003 0.00000 -0.00180 -0.00180 1.91565 A24 1.98660 0.00003 0.00000 0.00091 0.00090 1.98751 A25 2.68215 -0.00003 0.00000 -0.00083 -0.00084 2.68131 A26 1.91966 -0.00001 0.00000 0.00022 0.00022 1.91988 A27 1.94107 0.00001 0.00000 0.00027 0.00027 1.94134 A28 1.93528 0.00000 0.00000 -0.00059 -0.00059 1.93469 A29 1.89208 0.00000 0.00000 -0.00007 -0.00007 1.89201 A30 1.89283 0.00000 0.00000 -0.00001 -0.00001 1.89282 A31 1.88149 0.00001 0.00000 0.00018 0.00018 1.88167 A32 1.92914 0.00000 0.00000 -0.00013 -0.00013 1.92901 A33 1.91826 0.00000 0.00000 0.00014 0.00014 1.91841 A34 1.92737 0.00000 0.00000 -0.00002 -0.00002 1.92735 A35 1.89580 0.00000 0.00000 0.00004 0.00004 1.89584 A36 1.89774 0.00000 0.00000 0.00001 0.00001 1.89775 A37 1.89482 0.00000 0.00000 -0.00003 -0.00003 1.89478 A38 1.91508 -0.00008 0.00000 -0.00052 -0.00053 1.91456 A39 1.74249 0.00012 0.00000 -0.00087 -0.00088 1.74160 A40 1.90949 0.00000 0.00000 0.00001 0.00001 1.90950 D1 -1.03857 0.00000 0.00000 -0.00330 -0.00330 -1.04187 D2 1.12762 0.00002 0.00000 -0.00317 -0.00317 1.12445 D3 -3.14034 0.00000 0.00000 -0.00346 -0.00346 3.13939 D4 1.07497 0.00000 0.00000 -0.00359 -0.00359 1.07138 D5 -3.04203 0.00003 0.00000 -0.00345 -0.00345 -3.04548 D6 -1.02680 0.00001 0.00000 -0.00375 -0.00375 -1.03055 D7 -3.12072 -0.00002 0.00000 -0.00375 -0.00375 -3.12447 D8 -0.95453 0.00000 0.00000 -0.00362 -0.00362 -0.95815 D9 1.06070 -0.00002 0.00000 -0.00391 -0.00391 1.05679 D10 2.86910 0.00002 0.00000 -0.00933 -0.00933 2.85977 D11 0.82927 0.00002 0.00000 -0.00906 -0.00906 0.82020 D12 -1.33451 0.00002 0.00000 -0.00777 -0.00777 -1.34228 D13 0.69526 -0.00003 0.00000 -0.00956 -0.00956 0.68570 D14 -1.34458 -0.00004 0.00000 -0.00929 -0.00929 -1.35387 D15 2.77483 -0.00003 0.00000 -0.00800 -0.00800 2.76683 D16 -1.26820 -0.00002 0.00000 -0.01012 -0.01012 -1.27833 D17 2.97514 -0.00003 0.00000 -0.00985 -0.00985 2.96529 D18 0.81137 -0.00002 0.00000 -0.00856 -0.00856 0.80280 D19 3.03744 -0.00002 0.00000 -0.00038 -0.00038 3.03707 D20 -1.15333 -0.00001 0.00000 -0.00032 -0.00032 -1.15365 D21 0.93674 -0.00001 0.00000 -0.00029 -0.00029 0.93645 D22 -1.04592 0.00000 0.00000 -0.00128 -0.00128 -1.04720 D23 1.04649 0.00000 0.00000 -0.00123 -0.00123 1.04527 D24 3.13656 0.00000 0.00000 -0.00119 -0.00119 3.13537 D25 0.94644 0.00002 0.00000 0.00019 0.00018 0.94663 D26 3.03885 0.00002 0.00000 0.00024 0.00024 3.03909 D27 -1.15426 0.00002 0.00000 0.00028 0.00027 -1.15399 D28 0.98985 -0.00002 0.00000 -0.00001 -0.00001 0.98984 D29 -1.17803 0.00001 0.00000 0.00123 0.00124 -1.17680 D30 3.07419 0.00001 0.00000 0.00029 0.00029 3.07448 D31 -0.30367 0.00003 0.00000 0.00754 0.00754 -0.29613 D32 1.66489 0.00002 0.00000 0.00779 0.00779 1.67269 D33 -2.30774 0.00007 0.00000 0.00894 0.00894 -2.29880 D34 1.78329 0.00003 0.00000 0.00950 0.00950 1.79280 D35 -2.53132 0.00002 0.00000 0.00976 0.00976 -2.52157 D36 -0.22078 0.00007 0.00000 0.01090 0.01090 -0.20987 D37 -2.45287 0.00003 0.00000 0.00918 0.00918 -2.44369 D38 -0.48430 0.00002 0.00000 0.00944 0.00944 -0.47486 D39 1.82624 0.00007 0.00000 0.01058 0.01059 1.83683 D40 0.27581 0.00000 0.00000 0.00053 0.00053 0.27634 D41 -1.85556 0.00003 0.00000 0.00085 0.00085 -1.85471 D42 2.27844 0.00001 0.00000 0.00085 0.00085 2.27929 D43 1.17674 0.00003 0.00000 -0.00236 -0.00236 1.17438 D44 -3.01014 0.00002 0.00000 -0.00213 -0.00213 -3.01227 D45 -0.91678 0.00003 0.00000 -0.00212 -0.00212 -0.91889 D46 3.07695 -0.00001 0.00000 -0.00151 -0.00151 3.07543 D47 -1.10993 -0.00002 0.00000 -0.00128 -0.00128 -1.11122 D48 0.98343 -0.00001 0.00000 -0.00127 -0.00127 0.98216 D49 -1.10167 -0.00003 0.00000 -0.00329 -0.00329 -1.10496 D50 0.99463 -0.00003 0.00000 -0.00306 -0.00306 0.99158 D51 3.08799 -0.00002 0.00000 -0.00304 -0.00304 3.08495 D52 -3.05139 -0.00003 0.00000 -0.00219 -0.00219 -3.05358 D53 1.35652 0.00001 0.00000 -0.00268 -0.00268 1.35384 D54 -0.70568 0.00000 0.00000 -0.00188 -0.00188 -0.70756 D55 -0.60730 -0.00008 0.00000 -0.00734 -0.00734 -0.61464 D56 0.94585 0.00005 0.00000 0.00488 0.00488 0.95072 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.025732 0.001800 NO RMS Displacement 0.005904 0.001200 NO Predicted change in Energy=-3.215473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446728 1.305995 -0.711733 2 1 0 1.524442 1.278292 -1.798872 3 1 0 0.667188 2.008713 -0.431098 4 1 0 2.388959 1.672151 -0.305434 5 6 0 1.164729 -0.092282 -0.176909 6 6 0 -0.149364 -0.703273 -0.723799 7 1 0 -0.126498 -1.774938 -0.532243 8 1 0 -0.181483 -0.555314 -1.807002 9 6 0 -1.408574 -0.161517 -0.081340 10 1 0 -0.873996 0.374253 0.980040 11 6 0 -2.127997 0.963803 -0.785171 12 1 0 -2.550116 0.605884 -1.728170 13 1 0 -2.940138 1.358517 -0.171844 14 1 0 -1.446394 1.783237 -1.002143 15 6 0 2.329789 -1.024841 -0.464463 16 1 0 2.170735 -1.992266 0.010161 17 1 0 2.427523 -1.176357 -1.539307 18 1 0 3.259149 -0.599285 -0.088373 19 8 0 1.059512 -0.090998 1.251993 20 8 0 0.075652 0.800484 1.646846 21 8 0 -2.235262 -1.211208 0.289192 22 1 0 -3.063458 -0.861983 0.622770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090265 0.000000 3 H 1.086393 1.771780 0.000000 4 H 1.089472 1.769992 1.758852 0.000000 5 C 1.523397 2.153748 2.174014 2.151391 0.000000 6 C 2.566089 2.807848 2.847332 3.501536 1.548947 7 H 3.464015 3.694884 3.867322 4.273335 2.150548 8 H 2.704654 2.504468 3.031103 3.717994 2.164229 9 C 3.271656 3.691280 3.023411 4.223010 2.576007 10 H 3.019271 3.780495 2.652926 3.739499 2.390101 11 C 3.591817 3.803526 3.005039 4.597260 3.511031 12 H 4.183068 4.130273 3.741840 5.249339 4.085819 13 H 4.420275 4.752487 3.674611 5.339990 4.353708 14 H 2.946567 3.116989 2.200946 3.899703 3.319118 15 C 2.504742 2.780945 3.459451 2.702325 1.519776 16 H 3.453091 3.792999 4.296881 3.684450 2.158004 17 H 2.794442 2.628351 3.804152 3.104501 2.150813 18 H 2.702506 3.075762 3.692882 2.442083 2.156731 19 O 2.440849 3.376225 2.719467 2.702167 1.432771 20 O 2.774578 3.768324 2.475395 3.150014 2.304170 21 O 4.571128 4.969205 4.394419 5.481857 3.609595 22 H 5.179074 5.611948 4.823821 6.083770 4.371440 6 7 8 9 10 6 C 0.000000 7 H 1.088890 0.000000 8 H 1.093733 1.765082 0.000000 9 C 1.513889 2.109540 2.153772 0.000000 10 H 2.142246 2.732173 3.018488 1.303591 0.000000 11 C 2.588030 3.401569 2.672223 1.509733 2.244116 12 H 2.913119 3.601732 2.639131 2.145710 3.193342 13 H 3.513410 4.226700 3.734524 2.159718 2.562139 14 H 2.818243 3.824073 2.777880 2.152062 2.498384 15 C 2.513337 2.569160 2.886061 3.855835 3.782630 16 H 2.753735 2.370383 3.301490 4.021376 3.976362 17 H 2.743941 2.809894 2.695231 4.227435 4.433004 18 H 3.468796 3.611342 3.846241 4.688212 4.378604 19 O 2.395833 2.725027 3.333633 2.806100 2.007204 20 O 2.816358 3.379658 3.719323 2.472852 1.236177 21 O 2.373840 2.332258 3.007030 1.386564 2.200909 22 H 3.214090 3.285312 3.782012 1.930043 2.539620 11 12 13 14 15 11 C 0.000000 12 H 1.093407 0.000000 13 H 1.091577 1.772209 0.000000 14 H 1.087718 1.769598 1.760980 0.000000 15 C 4.891770 5.298083 5.791213 4.736450 0.000000 16 H 5.277309 5.662032 6.114073 5.325673 1.089255 17 H 5.089379 5.290457 6.091579 4.904587 1.089862 18 H 5.652444 6.155398 6.501624 5.352899 1.089152 19 O 3.927194 4.732486 4.486157 3.856611 2.330642 20 O 3.285947 4.280568 3.565673 3.209294 3.587557 21 O 2.428258 2.733259 2.704236 3.355079 4.630595 22 H 2.488148 2.818700 2.361618 3.500346 5.504154 16 17 18 19 20 16 H 0.000000 17 H 1.769887 0.000000 18 H 1.770523 1.769130 0.000000 19 O 2.528197 3.292540 2.625518 0.000000 20 O 3.855847 4.426146 3.886514 1.385145 0.000000 21 O 4.483382 5.008611 5.541260 3.610732 3.351187 22 H 5.389768 5.909677 6.367896 4.241370 3.696829 21 22 21 O 0.000000 22 H 0.958719 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 1.447235 1.349935 -0.629171 2 1 0 1.523967 1.391358 -1.715944 3 1 0 0.668460 2.033915 -0.303700 4 1 0 2.390095 1.688880 -0.201290 5 6 0 1.164683 -0.079327 -0.184072 6 6 0 -0.150342 -0.653420 -0.767480 7 1 0 -0.128094 -1.735111 -0.644471 8 1 0 -0.183311 -0.436866 -1.839053 9 6 0 -1.408584 -0.152756 -0.090705 10 1 0 -0.872674 0.314083 1.002094 11 6 0 -2.127804 1.015524 -0.720893 12 1 0 -2.551019 0.718572 -1.684349 13 1 0 -2.939111 1.370992 -0.082956 14 1 0 -1.445792 1.846633 -0.885959 15 6 0 2.328803 -0.992504 -0.531421 16 1 0 2.169458 -1.988040 -0.119119 17 1 0 2.425475 -1.075438 -1.613814 18 1 0 3.258808 -0.592350 -0.129899 19 8 0 1.060731 -0.168826 1.242118 20 8 0 0.077877 0.696412 1.693768 21 8 0 -2.235714 -1.223323 0.213105 22 1 0 -3.063359 -0.895454 0.568982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3481887 1.1334762 1.1206997 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 518.0135725873 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 = 517.9984876091 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002737 0.000110 -0.000064 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.013352419 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000000200 -0.000001147 -0.000012646 2 1 0.000004143 0.000000624 0.000000566 3 1 -0.000013990 -0.000000852 0.000003674 4 1 -0.000000945 0.000002187 0.000001786 5 6 -0.000014942 0.000005669 0.000000263 6 6 0.000008358 -0.000015235 0.000005015 7 1 -0.000000283 0.000000266 -0.000003937 8 1 0.000002875 -0.000000125 -0.000001455 9 6 0.000006067 0.000017176 0.000017063 10 1 -0.000012438 -0.000008496 -0.000022803 11 6 0.000002000 -0.000005878 0.000000050 12 1 0.000000826 0.000000553 -0.000001147 13 1 -0.000001039 0.000000534 -0.000000160 14 1 0.000004262 0.000000733 0.000002322 15 6 -0.000001288 -0.000001051 -0.000000804 16 1 0.000001221 0.000000507 0.000000358 17 1 -0.000000955 -0.000000579 -0.000000943 18 1 0.000000624 0.000001225 -0.000001390 19 8 -0.000001451 -0.000005608 -0.000002693 20 8 0.000022818 0.000018070 0.000020692 21 8 -0.000006337 -0.000009214 -0.000005848 22 1 0.000000274 0.000000639 0.000002037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022818 RMS 0.000007720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020725 RMS 0.000005254 Search for a saddle point. Step number 4 out of a maximum of 128 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 --- -0.06754 0.00075 0.00165 0.00215 0.00266 Eigenvalues --- 0.00389 0.00508 0.01744 0.02696 0.03087 Eigenvalues --- 0.03590 0.03661 0.03931 0.04328 0.04352 Eigenvalues --- 0.04382 0.04469 0.04502 0.04624 0.04744 Eigenvalues --- 0.06452 0.06934 0.07467 0.09112 0.09536 Eigenvalues --- 0.11654 0.11869 0.11959 0.12236 0.12351 Eigenvalues --- 0.13775 0.14268 0.14436 0.14819 0.15184 Eigenvalues --- 0.15665 0.15973 0.17427 0.18446 0.21570 Eigenvalues --- 0.22880 0.24246 0.25234 0.27462 0.28078 Eigenvalues --- 0.28841 0.31489 0.31919 0.32052 0.32700 Eigenvalues --- 0.32926 0.33101 0.33132 0.33379 0.33433 Eigenvalues --- 0.33762 0.33926 0.34332 0.38100 0.49833 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.71405 -0.64979 -0.12453 -0.07040 0.06905 D45 D43 D54 D33 R13 1 -0.05785 -0.05316 -0.05169 -0.05062 0.05036 RFO step: Lambda0=6.432417009D-09 Lambda=-6.11998408D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049310 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06030 0.00000 0.00000 -0.00001 -0.00001 2.06030 R2 2.05299 0.00001 0.00000 0.00001 0.00001 2.05300 R3 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R4 2.87880 0.00000 0.00000 0.00001 0.00001 2.87881 R5 2.92709 -0.00001 0.00000 -0.00007 -0.00007 2.92702 R6 2.87196 0.00000 0.00000 0.00001 0.00001 2.87197 R7 2.70755 0.00000 0.00000 -0.00002 -0.00002 2.70752 R8 2.05770 0.00000 0.00000 -0.00001 -0.00001 2.05770 R9 2.06686 0.00000 0.00000 0.00001 0.00001 2.06687 R10 2.86084 0.00000 0.00000 0.00002 0.00002 2.86085 R11 2.46343 -0.00001 0.00000 0.00029 0.00029 2.46372 R12 2.85298 0.00000 0.00000 -0.00001 -0.00001 2.85297 R13 2.62023 0.00001 0.00000 0.00000 0.00000 2.62022 R14 2.33604 0.00002 0.00000 -0.00014 -0.00014 2.33590 R15 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.05549 0.00000 0.00000 0.00000 0.00000 2.05549 R18 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R19 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R20 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R21 2.61755 0.00000 0.00000 0.00008 0.00008 2.61763 R22 1.81172 0.00000 0.00000 0.00000 0.00000 1.81172 A1 1.90198 0.00000 0.00000 0.00002 0.00002 1.90200 A2 1.89521 0.00000 0.00000 0.00002 0.00002 1.89523 A3 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A4 1.88267 0.00000 0.00000 -0.00001 -0.00001 1.88266 A5 1.95001 -0.00001 0.00000 0.00001 0.00001 1.95002 A6 1.91522 0.00000 0.00000 -0.00004 -0.00004 1.91518 A7 1.97703 -0.00001 0.00000 -0.00004 -0.00004 1.97698 A8 1.93359 0.00001 0.00000 0.00001 0.00001 1.93360 A9 1.94217 0.00000 0.00000 0.00001 0.00001 1.94218 A10 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A11 1.86520 0.00001 0.00000 0.00003 0.00003 1.86523 A12 1.81888 -0.00001 0.00000 0.00000 0.00000 1.81888 A13 1.88419 0.00001 0.00000 0.00010 0.00010 1.88429 A14 1.89782 0.00000 0.00000 -0.00006 -0.00006 1.89776 A15 1.99837 -0.00001 0.00000 -0.00009 -0.00009 1.99828 A16 1.88387 0.00000 0.00000 0.00000 0.00000 1.88386 A17 1.87026 0.00001 0.00000 0.00008 0.00008 1.87034 A18 1.92565 0.00000 0.00000 -0.00002 -0.00002 1.92563 A19 1.72289 0.00001 0.00000 -0.00005 -0.00005 1.72284 A20 2.05472 -0.00001 0.00000 -0.00001 -0.00001 2.05471 A21 1.91602 0.00000 0.00000 -0.00001 -0.00001 1.91601 A22 1.84278 0.00000 0.00000 -0.00006 -0.00006 1.84272 A23 1.91565 0.00000 0.00000 0.00014 0.00014 1.91579 A24 1.98751 0.00001 0.00000 0.00000 0.00000 1.98750 A25 2.68131 0.00000 0.00000 0.00008 0.00008 2.68139 A26 1.91988 0.00000 0.00000 0.00002 0.00002 1.91990 A27 1.94134 0.00000 0.00000 0.00001 0.00001 1.94135 A28 1.93469 -0.00001 0.00000 0.00000 0.00000 1.93469 A29 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A30 1.89282 0.00000 0.00000 -0.00001 -0.00001 1.89281 A31 1.88167 0.00000 0.00000 -0.00002 -0.00002 1.88165 A32 1.92901 0.00000 0.00000 -0.00003 -0.00003 1.92898 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92735 0.00000 0.00000 0.00003 0.00003 1.92737 A35 1.89584 0.00000 0.00000 -0.00001 -0.00001 1.89583 A36 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A37 1.89478 0.00000 0.00000 0.00001 0.00001 1.89479 A38 1.91456 0.00000 0.00000 -0.00003 -0.00003 1.91453 A39 1.74160 -0.00001 0.00000 -0.00009 -0.00009 1.74151 A40 1.90950 0.00000 0.00000 -0.00001 -0.00001 1.90949 D1 -1.04187 0.00000 0.00000 -0.00129 -0.00129 -1.04316 D2 1.12445 0.00000 0.00000 -0.00132 -0.00132 1.12313 D3 3.13939 0.00000 0.00000 -0.00131 -0.00131 3.13808 D4 1.07138 0.00000 0.00000 -0.00126 -0.00126 1.07012 D5 -3.04548 0.00000 0.00000 -0.00128 -0.00128 -3.04677 D6 -1.03055 0.00000 0.00000 -0.00127 -0.00127 -1.03182 D7 -3.12447 0.00000 0.00000 -0.00130 -0.00130 -3.12577 D8 -0.95815 0.00000 0.00000 -0.00132 -0.00132 -0.95947 D9 1.05679 -0.00001 0.00000 -0.00131 -0.00131 1.05548 D10 2.85977 0.00000 0.00000 0.00012 0.00012 2.85990 D11 0.82020 0.00000 0.00000 0.00010 0.00010 0.82031 D12 -1.34228 0.00001 0.00000 0.00024 0.00024 -1.34205 D13 0.68570 0.00000 0.00000 0.00014 0.00014 0.68584 D14 -1.35387 0.00000 0.00000 0.00012 0.00012 -1.35375 D15 2.76683 0.00000 0.00000 0.00026 0.00026 2.76709 D16 -1.27833 0.00000 0.00000 0.00013 0.00013 -1.27820 D17 2.96529 0.00000 0.00000 0.00011 0.00011 2.96540 D18 0.80280 0.00001 0.00000 0.00024 0.00024 0.80304 D19 3.03707 0.00000 0.00000 -0.00048 -0.00048 3.03658 D20 -1.15365 0.00000 0.00000 -0.00051 -0.00051 -1.15416 D21 0.93645 0.00000 0.00000 -0.00048 -0.00048 0.93597 D22 -1.04720 -0.00001 0.00000 -0.00053 -0.00053 -1.04773 D23 1.04527 -0.00001 0.00000 -0.00056 -0.00056 1.04471 D24 3.13537 -0.00001 0.00000 -0.00053 -0.00053 3.13484 D25 0.94663 0.00000 0.00000 -0.00050 -0.00050 0.94613 D26 3.03909 0.00000 0.00000 -0.00053 -0.00053 3.03857 D27 -1.15399 0.00000 0.00000 -0.00050 -0.00050 -1.15449 D28 0.98984 -0.00002 0.00000 -0.00021 -0.00021 0.98963 D29 -1.17680 -0.00001 0.00000 -0.00018 -0.00018 -1.17698 D30 3.07448 -0.00001 0.00000 -0.00019 -0.00019 3.07428 D31 -0.29613 0.00000 0.00000 -0.00014 -0.00014 -0.29627 D32 1.67269 -0.00001 0.00000 -0.00025 -0.00025 1.67244 D33 -2.29880 -0.00001 0.00000 -0.00027 -0.00027 -2.29908 D34 1.79280 0.00000 0.00000 -0.00002 -0.00002 1.79278 D35 -2.52157 0.00000 0.00000 -0.00012 -0.00012 -2.52169 D36 -0.20987 0.00000 0.00000 -0.00015 -0.00015 -0.21002 D37 -2.44369 0.00000 0.00000 0.00002 0.00002 -2.44367 D38 -0.47486 0.00000 0.00000 -0.00009 -0.00009 -0.47496 D39 1.83683 0.00000 0.00000 -0.00012 -0.00012 1.83671 D40 0.27634 0.00000 0.00000 0.00005 0.00005 0.27639 D41 -1.85471 0.00001 0.00000 0.00011 0.00011 -1.85460 D42 2.27929 0.00000 0.00000 0.00007 0.00007 2.27936 D43 1.17438 0.00000 0.00000 -0.00051 -0.00051 1.17387 D44 -3.01227 0.00000 0.00000 -0.00048 -0.00048 -3.01275 D45 -0.91889 0.00000 0.00000 -0.00051 -0.00051 -0.91940 D46 3.07543 0.00000 0.00000 -0.00061 -0.00061 3.07482 D47 -1.11122 0.00000 0.00000 -0.00059 -0.00059 -1.11180 D48 0.98216 0.00000 0.00000 -0.00061 -0.00061 0.98155 D49 -1.10496 0.00000 0.00000 -0.00048 -0.00048 -1.10544 D50 0.99158 0.00000 0.00000 -0.00045 -0.00045 0.99112 D51 3.08495 0.00000 0.00000 -0.00048 -0.00048 3.08447 D52 -3.05358 0.00000 0.00000 -0.00006 -0.00006 -3.05365 D53 1.35384 0.00000 0.00000 -0.00007 -0.00007 1.35377 D54 -0.70756 0.00000 0.00000 -0.00009 -0.00009 -0.70765 D55 -0.61464 0.00001 0.00000 0.00005 0.00005 -0.61459 D56 0.95072 -0.00001 0.00000 -0.00004 -0.00004 0.95069 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-2.738371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446440 1.305938 -0.711753 2 1 0 1.525354 1.278041 -1.798797 3 1 0 0.666206 2.008288 -0.432098 4 1 0 2.388022 1.672691 -0.304486 5 6 0 1.164664 -0.092389 -0.176923 6 6 0 -0.149388 -0.703464 -0.723715 7 1 0 -0.126558 -1.775122 -0.532135 8 1 0 -0.181505 -0.555532 -1.806928 9 6 0 -1.408542 -0.161531 -0.081277 10 1 0 -0.873782 0.374276 0.980179 11 6 0 -2.127748 0.963926 -0.785097 12 1 0 -2.549451 0.606260 -1.728379 13 1 0 -2.940163 1.358436 -0.172000 14 1 0 -1.446111 1.783465 -1.001554 15 6 0 2.329791 -1.024821 -0.464634 16 1 0 2.171101 -1.992101 0.010408 17 1 0 2.427091 -1.176717 -1.539464 18 1 0 3.259239 -0.598971 -0.089091 19 8 0 1.059603 -0.091158 1.251979 20 8 0 0.075829 0.800433 1.646949 21 8 0 -2.235415 -1.211111 0.289149 22 1 0 -3.063549 -0.861767 0.622764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090262 0.000000 3 H 1.086401 1.771797 0.000000 4 H 1.089473 1.770003 1.758852 0.000000 5 C 1.523403 2.153753 2.174032 2.151367 0.000000 6 C 2.566029 2.808367 2.846723 3.501473 1.548912 7 H 3.464031 3.695273 3.866868 4.273446 2.150586 8 H 2.704567 2.505080 3.030173 3.718169 2.164161 9 C 3.271374 3.691882 3.022543 4.222332 2.575911 10 H 3.018950 3.780920 2.652562 3.738397 2.389963 11 C 3.591263 3.804131 3.003578 4.596250 3.510791 12 H 4.182131 4.130410 3.739850 5.248179 4.085312 13 H 4.419997 4.753291 3.673670 5.339088 4.353679 14 H 2.945992 3.117797 2.199252 3.898557 3.318884 15 C 2.504758 2.780339 3.459527 2.702889 1.519779 16 H 3.453072 3.792630 4.296933 3.684686 2.157989 17 H 2.794702 2.627969 3.804108 3.105772 2.150816 18 H 2.702337 3.074512 3.693139 2.442511 2.156754 19 O 2.440853 3.376220 2.720027 2.701563 1.432759 20 O 2.774452 3.768607 2.475862 3.148836 2.304170 21 O 4.570929 4.969787 4.393647 5.481321 3.609612 22 H 5.178791 5.612554 4.822968 6.083000 4.371410 6 7 8 9 10 6 C 0.000000 7 H 1.088886 0.000000 8 H 1.093740 1.765082 0.000000 9 C 1.513899 2.109605 2.153771 0.000000 10 H 2.142318 2.732280 3.018569 1.303743 0.000000 11 C 2.588024 3.401637 2.672219 1.509726 2.244174 12 H 2.912908 3.601720 2.638768 2.145722 3.193426 13 H 3.513438 4.226731 3.734495 2.159720 2.562424 14 H 2.818422 3.824280 2.778266 2.152053 2.498128 15 C 2.513309 2.569272 2.885931 3.855823 3.782571 16 H 2.753940 2.370795 3.301696 4.021596 3.976369 17 H 2.743658 2.809613 2.694844 4.227174 4.432827 18 H 3.468776 3.611543 3.845982 4.688241 4.378632 19 O 2.395818 2.725027 3.333603 2.806112 2.007109 20 O 2.816465 3.379771 3.719426 2.472953 1.236104 21 O 2.373838 2.332358 3.006970 1.386562 2.201141 22 H 3.214094 3.285411 3.781978 1.930039 2.539808 11 12 13 14 15 11 C 0.000000 12 H 1.093408 0.000000 13 H 1.091578 1.772213 0.000000 14 H 1.087716 1.769589 1.760966 0.000000 15 C 4.891572 5.297592 5.791198 4.736264 0.000000 16 H 5.277407 5.662020 6.114277 5.325710 1.089256 17 H 5.089007 5.289676 6.091336 4.904460 1.089862 18 H 5.652142 6.154732 6.501608 5.352468 1.089153 19 O 3.927097 4.732251 4.486332 3.856323 2.330635 20 O 3.285930 4.280496 3.565972 3.208929 3.587573 21 O 2.428247 2.733473 2.704053 3.355056 4.630767 22 H 2.488163 2.819091 2.361393 3.500253 5.504284 16 17 18 19 20 16 H 0.000000 17 H 1.769883 0.000000 18 H 1.770525 1.769136 0.000000 19 O 2.527945 3.292509 2.625783 0.000000 20 O 3.855732 4.426148 3.886678 1.385189 0.000000 21 O 4.483863 5.008391 5.541571 3.610884 3.351385 22 H 5.390194 5.909446 6.368159 4.241478 3.696966 21 22 21 O 0.000000 22 H 0.958721 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 1.446900 1.349777 -0.629576 2 1 0 1.524851 1.390676 -1.716278 3 1 0 0.667395 2.033518 -0.305325 4 1 0 2.389088 1.689423 -0.200774 5 6 0 1.164620 -0.079413 -0.184050 6 6 0 -0.150329 -0.653826 -0.767219 7 1 0 -0.128074 -1.735473 -0.643861 8 1 0 -0.183284 -0.437621 -1.838870 9 6 0 -1.408549 -0.152832 -0.090628 10 1 0 -0.872497 0.314389 1.002120 11 6 0 -2.127587 1.015366 -0.721162 12 1 0 -2.550356 0.718377 -1.684803 13 1 0 -2.939196 1.370803 -0.083590 14 1 0 -1.445571 1.846526 -0.885944 15 6 0 2.328851 -0.992510 -0.531250 16 1 0 2.169903 -1.987812 -0.118227 17 1 0 2.425113 -1.076146 -1.613627 18 1 0 3.258920 -0.591870 -0.130358 19 8 0 1.060801 -0.168542 1.242161 20 8 0 0.077988 0.696892 1.693657 21 8 0 -2.235827 -1.223224 0.213388 22 1 0 -3.063428 -0.895166 0.569196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3481376 1.1335223 1.1207340 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 518.0164216418 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 = 518.0013360202 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts05.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000138 -0.000002 -0.000009 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.013352443 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 -0.000001241 -0.000000059 0.000000980 2 1 -0.000001445 -0.000000318 -0.000001215 3 1 0.000002667 -0.000000315 0.000001013 4 1 0.000000206 0.000000214 -0.000001456 5 6 0.000001958 0.000000302 0.000000636 6 6 -0.000001685 0.000003160 -0.000000684 7 1 0.000000515 -0.000000133 0.000002064 8 1 -0.000000504 -0.000001641 0.000000136 9 6 0.000001447 -0.000000766 0.000002604 10 1 -0.000002096 -0.000003003 -0.000002295 11 6 -0.000000932 0.000000528 0.000000418 12 1 -0.000001099 -0.000001248 0.000000820 13 1 -0.000000332 -0.000000647 0.000000686 14 1 -0.000001221 -0.000000722 -0.000000859 15 6 0.000000593 0.000001135 -0.000000236 16 1 0.000000360 0.000000358 0.000000000 17 1 0.000000240 0.000000250 -0.000000294 18 1 0.000000329 0.000000529 -0.000000343 19 8 -0.000003363 0.000005443 0.000000358 20 8 0.000002776 -0.000005106 -0.000004725 21 8 0.000001952 0.000002692 0.000001727 22 1 0.000000873 -0.000000654 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005443 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005572 RMS 0.000001299 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06785 0.00084 0.00178 0.00215 0.00267 Eigenvalues --- 0.00389 0.00509 0.01744 0.02696 0.03090 Eigenvalues --- 0.03595 0.03659 0.03934 0.04328 0.04352 Eigenvalues --- 0.04382 0.04470 0.04502 0.04625 0.04744 Eigenvalues --- 0.06452 0.06934 0.07469 0.09112 0.09538 Eigenvalues --- 0.11653 0.11870 0.11960 0.12238 0.12351 Eigenvalues --- 0.13775 0.14268 0.14444 0.14821 0.15185 Eigenvalues --- 0.15665 0.15975 0.17431 0.18452 0.21571 Eigenvalues --- 0.22883 0.24251 0.25239 0.27462 0.28079 Eigenvalues --- 0.28843 0.31495 0.31920 0.32052 0.32700 Eigenvalues --- 0.32926 0.33101 0.33132 0.33379 0.33432 Eigenvalues --- 0.33761 0.33926 0.34331 0.38120 0.49836 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.71452 -0.64908 -0.12399 -0.07018 0.06931 D45 D43 D54 D33 D44 1 -0.05909 -0.05451 -0.05213 -0.05179 -0.05128 RFO step: Lambda0=1.416623693D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020443 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R2 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R3 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R4 2.87881 0.00000 0.00000 0.00000 0.00000 2.87881 R5 2.92702 0.00000 0.00000 0.00000 0.00000 2.92702 R6 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R7 2.70752 0.00000 0.00000 0.00001 0.00001 2.70753 R8 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R9 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R10 2.86085 0.00000 0.00000 -0.00001 -0.00001 2.86084 R11 2.46372 -0.00001 0.00000 0.00000 0.00000 2.46372 R12 2.85297 0.00000 0.00000 0.00000 0.00000 2.85297 R13 2.62022 0.00000 0.00000 -0.00001 -0.00001 2.62021 R14 2.33590 0.00000 0.00000 -0.00003 -0.00003 2.33587 R15 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.05549 0.00000 0.00000 0.00000 0.00000 2.05548 R18 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R19 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R20 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R21 2.61763 -0.00001 0.00000 -0.00002 -0.00002 2.61761 R22 1.81172 0.00000 0.00000 0.00000 0.00000 1.81172 A1 1.90200 0.00000 0.00000 0.00002 0.00002 1.90201 A2 1.89523 0.00000 0.00000 -0.00001 -0.00001 1.89523 A3 1.91765 0.00000 0.00000 0.00002 0.00002 1.91767 A4 1.88266 0.00000 0.00000 -0.00001 -0.00001 1.88266 A5 1.95002 0.00000 0.00000 -0.00004 -0.00004 1.94999 A6 1.91518 0.00000 0.00000 0.00001 0.00001 1.91519 A7 1.97698 0.00000 0.00000 0.00003 0.00003 1.97701 A8 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A9 1.94218 0.00000 0.00000 -0.00001 -0.00001 1.94217 A10 1.91933 0.00000 0.00000 -0.00001 -0.00001 1.91932 A11 1.86523 0.00000 0.00000 -0.00002 -0.00002 1.86521 A12 1.81888 0.00000 0.00000 0.00000 0.00000 1.81888 A13 1.88429 0.00000 0.00000 -0.00003 -0.00003 1.88426 A14 1.89776 0.00000 0.00000 0.00002 0.00002 1.89779 A15 1.99828 0.00000 0.00000 0.00001 0.00001 1.99829 A16 1.88386 0.00000 0.00000 0.00000 0.00000 1.88386 A17 1.87034 0.00000 0.00000 -0.00002 -0.00002 1.87032 A18 1.92563 0.00000 0.00000 0.00001 0.00001 1.92565 A19 1.72284 0.00000 0.00000 -0.00003 -0.00003 1.72282 A20 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 A21 1.91601 0.00000 0.00000 0.00001 0.00001 1.91602 A22 1.84272 0.00000 0.00000 0.00002 0.00002 1.84274 A23 1.91579 0.00000 0.00000 -0.00002 -0.00002 1.91577 A24 1.98750 0.00000 0.00000 0.00000 0.00000 1.98750 A25 2.68139 0.00000 0.00000 0.00000 0.00000 2.68139 A26 1.91990 0.00000 0.00000 -0.00001 -0.00001 1.91989 A27 1.94135 0.00000 0.00000 0.00000 0.00000 1.94135 A28 1.93469 0.00000 0.00000 0.00001 0.00001 1.93469 A29 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A30 1.89281 0.00000 0.00000 0.00000 0.00000 1.89281 A31 1.88165 0.00000 0.00000 0.00001 0.00001 1.88165 A32 1.92898 0.00000 0.00000 0.00001 0.00001 1.92899 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92737 0.00000 0.00000 -0.00001 -0.00001 1.92736 A35 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A36 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A37 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A38 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A39 1.74151 0.00000 0.00000 0.00003 0.00003 1.74155 A40 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 D1 -1.04316 0.00000 0.00000 0.00055 0.00055 -1.04261 D2 1.12313 0.00000 0.00000 0.00057 0.00057 1.12370 D3 3.13808 0.00000 0.00000 0.00056 0.00056 3.13865 D4 1.07012 0.00000 0.00000 0.00056 0.00056 1.07068 D5 -3.04677 0.00000 0.00000 0.00058 0.00058 -3.04619 D6 -1.03182 0.00000 0.00000 0.00057 0.00057 -1.03124 D7 -3.12577 0.00000 0.00000 0.00054 0.00054 -3.12522 D8 -0.95947 0.00000 0.00000 0.00056 0.00056 -0.95891 D9 1.05548 0.00000 0.00000 0.00055 0.00055 1.05603 D10 2.85990 0.00000 0.00000 0.00014 0.00014 2.86004 D11 0.82031 0.00000 0.00000 0.00015 0.00015 0.82045 D12 -1.34205 0.00000 0.00000 0.00010 0.00010 -1.34194 D13 0.68584 0.00000 0.00000 0.00012 0.00012 0.68596 D14 -1.35375 0.00000 0.00000 0.00013 0.00013 -1.35362 D15 2.76709 0.00000 0.00000 0.00008 0.00008 2.76717 D16 -1.27820 0.00000 0.00000 0.00013 0.00013 -1.27807 D17 2.96540 0.00000 0.00000 0.00014 0.00014 2.96553 D18 0.80304 0.00000 0.00000 0.00009 0.00009 0.80314 D19 3.03658 0.00000 0.00000 0.00017 0.00017 3.03676 D20 -1.15416 0.00000 0.00000 0.00018 0.00018 -1.15398 D21 0.93597 0.00000 0.00000 0.00017 0.00017 0.93614 D22 -1.04773 0.00000 0.00000 0.00020 0.00020 -1.04752 D23 1.04471 0.00000 0.00000 0.00022 0.00022 1.04493 D24 3.13484 0.00000 0.00000 0.00021 0.00021 3.13505 D25 0.94613 0.00000 0.00000 0.00018 0.00018 0.94631 D26 3.03857 0.00000 0.00000 0.00019 0.00019 3.03876 D27 -1.15449 0.00000 0.00000 0.00019 0.00019 -1.15430 D28 0.98963 0.00000 0.00000 0.00006 0.00006 0.98969 D29 -1.17698 0.00000 0.00000 0.00004 0.00004 -1.17694 D30 3.07428 0.00000 0.00000 0.00006 0.00006 3.07434 D31 -0.29627 0.00000 0.00000 -0.00015 -0.00015 -0.29642 D32 1.67244 0.00000 0.00000 -0.00014 -0.00014 1.67230 D33 -2.29908 0.00000 0.00000 -0.00012 -0.00012 -2.29920 D34 1.79278 0.00000 0.00000 -0.00019 -0.00019 1.79259 D35 -2.52169 0.00000 0.00000 -0.00018 -0.00018 -2.52187 D36 -0.21002 0.00000 0.00000 -0.00016 -0.00016 -0.21018 D37 -2.44367 0.00000 0.00000 -0.00020 -0.00020 -2.44387 D38 -0.47496 0.00000 0.00000 -0.00019 -0.00019 -0.47515 D39 1.83671 0.00000 0.00000 -0.00017 -0.00017 1.83654 D40 0.27639 0.00000 0.00000 0.00021 0.00021 0.27660 D41 -1.85460 0.00000 0.00000 0.00020 0.00020 -1.85441 D42 2.27936 0.00000 0.00000 0.00020 0.00020 2.27956 D43 1.17387 0.00000 0.00000 0.00018 0.00018 1.17406 D44 -3.01275 0.00000 0.00000 0.00017 0.00017 -3.01258 D45 -0.91940 0.00000 0.00000 0.00019 0.00019 -0.91921 D46 3.07482 0.00000 0.00000 0.00017 0.00017 3.07499 D47 -1.11180 0.00000 0.00000 0.00016 0.00016 -1.11164 D48 0.98155 0.00000 0.00000 0.00017 0.00017 0.98172 D49 -1.10544 0.00000 0.00000 0.00016 0.00016 -1.10529 D50 0.99112 0.00000 0.00000 0.00015 0.00015 0.99127 D51 3.08447 0.00000 0.00000 0.00016 0.00016 3.08463 D52 -3.05365 0.00000 0.00000 0.00004 0.00004 -3.05360 D53 1.35377 0.00000 0.00000 0.00008 0.00008 1.35385 D54 -0.70765 0.00000 0.00000 0.00007 0.00007 -0.70758 D55 -0.61459 0.00000 0.00000 -0.00011 -0.00011 -0.61470 D56 0.95069 0.00000 0.00000 -0.00005 -0.00005 0.95064 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001189 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-3.003463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5489 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5198 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4328 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5139 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3037 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5097 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3866 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2361 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0934 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3852 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9587 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9765 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5889 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8733 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8686 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.7281 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7314 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.2729 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7869 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.2787 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.9693 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.8697 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.214 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9616 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.7338 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.493 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9373 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1626 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3305 -DE/DX = 0.0 ! ! A19 A(6,9,10) 98.7117 -DE/DX = 0.0 ! ! A20 A(6,9,11) 117.7261 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.7792 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.5799 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.7669 -DE/DX = 0.0 ! ! A24 A(11,9,21) 113.8756 -DE/DX = 0.0 ! ! A25 A(9,10,20) 153.6323 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.0024 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.2312 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.8495 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.4045 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.4499 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.8104 -DE/DX = 0.0 ! ! A32 A(5,15,16) 110.5225 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.9166 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.4303 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.6232 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.7331 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.5634 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.6943 -DE/DX = 0.0 ! ! A39 A(10,20,19) 99.7814 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.4057 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.7688 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.3507 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.7989 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.3134 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -174.567 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -59.1189 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.0931 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -54.9736 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.4746 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 163.86 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 47.0002 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -76.8936 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 39.2959 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -77.5639 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 158.5423 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -73.2354 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 169.9048 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 46.011 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.9835 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.1286 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.6269 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.0303 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.8576 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.6131 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.2091 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.097 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.1475 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 56.7018 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.436 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.1434 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -16.9752 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 95.8238 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -131.7274 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 102.7188 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -144.4823 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -12.0335 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -140.012 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -27.213 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 105.2358 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 15.836 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -106.261 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 130.5979 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 67.2579 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -172.6178 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -52.6777 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 176.1742 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -63.7016 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 56.2385 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -63.3372 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 56.7871 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 176.7272 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) -174.961 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) 77.5651 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) -40.5454 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) -35.2136 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) 54.4704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446440 1.305938 -0.711753 2 1 0 1.525354 1.278041 -1.798797 3 1 0 0.666206 2.008288 -0.432098 4 1 0 2.388022 1.672691 -0.304486 5 6 0 1.164664 -0.092389 -0.176923 6 6 0 -0.149388 -0.703464 -0.723715 7 1 0 -0.126558 -1.775122 -0.532135 8 1 0 -0.181505 -0.555532 -1.806928 9 6 0 -1.408542 -0.161531 -0.081277 10 1 0 -0.873782 0.374276 0.980179 11 6 0 -2.127748 0.963926 -0.785097 12 1 0 -2.549451 0.606260 -1.728379 13 1 0 -2.940163 1.358436 -0.172000 14 1 0 -1.446111 1.783465 -1.001554 15 6 0 2.329791 -1.024821 -0.464634 16 1 0 2.171101 -1.992101 0.010408 17 1 0 2.427091 -1.176717 -1.539464 18 1 0 3.259239 -0.598971 -0.089091 19 8 0 1.059603 -0.091158 1.251979 20 8 0 0.075829 0.800433 1.646949 21 8 0 -2.235415 -1.211111 0.289149 22 1 0 -3.063549 -0.861767 0.622764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090262 0.000000 3 H 1.086401 1.771797 0.000000 4 H 1.089473 1.770003 1.758852 0.000000 5 C 1.523403 2.153753 2.174032 2.151367 0.000000 6 C 2.566029 2.808367 2.846723 3.501473 1.548912 7 H 3.464031 3.695273 3.866868 4.273446 2.150586 8 H 2.704567 2.505080 3.030173 3.718169 2.164161 9 C 3.271374 3.691882 3.022543 4.222332 2.575911 10 H 3.018950 3.780920 2.652562 3.738397 2.389963 11 C 3.591263 3.804131 3.003578 4.596250 3.510791 12 H 4.182131 4.130410 3.739850 5.248179 4.085312 13 H 4.419997 4.753291 3.673670 5.339088 4.353679 14 H 2.945992 3.117797 2.199252 3.898557 3.318884 15 C 2.504758 2.780339 3.459527 2.702889 1.519779 16 H 3.453072 3.792630 4.296933 3.684686 2.157989 17 H 2.794702 2.627969 3.804108 3.105772 2.150816 18 H 2.702337 3.074512 3.693139 2.442511 2.156754 19 O 2.440853 3.376220 2.720027 2.701563 1.432759 20 O 2.774452 3.768607 2.475862 3.148836 2.304170 21 O 4.570929 4.969787 4.393647 5.481321 3.609612 22 H 5.178791 5.612554 4.822968 6.083000 4.371410 6 7 8 9 10 6 C 0.000000 7 H 1.088886 0.000000 8 H 1.093740 1.765082 0.000000 9 C 1.513899 2.109605 2.153771 0.000000 10 H 2.142318 2.732280 3.018569 1.303743 0.000000 11 C 2.588024 3.401637 2.672219 1.509726 2.244174 12 H 2.912908 3.601720 2.638768 2.145722 3.193426 13 H 3.513438 4.226731 3.734495 2.159720 2.562424 14 H 2.818422 3.824280 2.778266 2.152053 2.498128 15 C 2.513309 2.569272 2.885931 3.855823 3.782571 16 H 2.753940 2.370795 3.301696 4.021596 3.976369 17 H 2.743658 2.809613 2.694844 4.227174 4.432827 18 H 3.468776 3.611543 3.845982 4.688241 4.378632 19 O 2.395818 2.725027 3.333603 2.806112 2.007109 20 O 2.816465 3.379771 3.719426 2.472953 1.236104 21 O 2.373838 2.332358 3.006970 1.386562 2.201141 22 H 3.214094 3.285411 3.781978 1.930039 2.539808 11 12 13 14 15 11 C 0.000000 12 H 1.093408 0.000000 13 H 1.091578 1.772213 0.000000 14 H 1.087716 1.769589 1.760966 0.000000 15 C 4.891572 5.297592 5.791198 4.736264 0.000000 16 H 5.277407 5.662020 6.114277 5.325710 1.089256 17 H 5.089007 5.289676 6.091336 4.904460 1.089862 18 H 5.652142 6.154732 6.501608 5.352468 1.089153 19 O 3.927097 4.732251 4.486332 3.856323 2.330635 20 O 3.285930 4.280496 3.565972 3.208929 3.587573 21 O 2.428247 2.733473 2.704053 3.355056 4.630767 22 H 2.488163 2.819091 2.361393 3.500253 5.504284 16 17 18 19 20 16 H 0.000000 17 H 1.769883 0.000000 18 H 1.770525 1.769136 0.000000 19 O 2.527945 3.292509 2.625783 0.000000 20 O 3.855732 4.426148 3.886678 1.385189 0.000000 21 O 4.483863 5.008391 5.541571 3.610884 3.351385 22 H 5.390194 5.909446 6.368159 4.241478 3.696966 21 22 21 O 0.000000 22 H 0.958721 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 1.446900 1.349777 -0.629576 2 1 0 1.524851 1.390676 -1.716278 3 1 0 0.667395 2.033518 -0.305325 4 1 0 2.389088 1.689423 -0.200774 5 6 0 1.164620 -0.079413 -0.184050 6 6 0 -0.150329 -0.653826 -0.767219 7 1 0 -0.128074 -1.735473 -0.643861 8 1 0 -0.183284 -0.437621 -1.838870 9 6 0 -1.408549 -0.152832 -0.090628 10 1 0 -0.872497 0.314389 1.002120 11 6 0 -2.127587 1.015366 -0.721162 12 1 0 -2.550356 0.718377 -1.684803 13 1 0 -2.939196 1.370803 -0.083590 14 1 0 -1.445571 1.846526 -0.885944 15 6 0 2.328851 -0.992510 -0.531250 16 1 0 2.169903 -1.987812 -0.118227 17 1 0 2.425113 -1.076146 -1.613627 18 1 0 3.258920 -0.591870 -0.130358 19 8 0 1.060801 -0.168542 1.242161 20 8 0 0.077988 0.696892 1.693657 21 8 0 -2.235827 -1.223224 0.213388 22 1 0 -3.063428 -0.895166 0.569196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3481376 1.1335223 1.1207340 ********************************************************************** 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 -- -19.30861 -19.29329 -19.28563 -10.36233 -10.35520 Alpha occ. eigenvalues -- -10.29627 -10.29487 -10.28065 -10.27698 -1.23470 Alpha occ. eigenvalues -- -1.16641 -0.98817 -0.91102 -0.85796 -0.81223 Alpha occ. eigenvalues -- -0.79604 -0.71181 -0.68399 -0.61672 -0.59211 Alpha occ. eigenvalues -- -0.57740 -0.56483 -0.53948 -0.53072 -0.52078 Alpha occ. eigenvalues -- -0.50114 -0.48415 -0.48050 -0.47311 -0.46439 Alpha occ. eigenvalues -- -0.45976 -0.44268 -0.42860 -0.41472 -0.39460 Alpha occ. eigenvalues -- -0.33712 -0.28607 Alpha virt. eigenvalues -- 0.02509 0.03207 0.03839 0.04044 0.05049 Alpha virt. eigenvalues -- 0.05360 0.05517 0.06031 0.06559 0.07481 Alpha virt. eigenvalues -- 0.07862 0.08150 0.08959 0.09622 0.10317 Alpha virt. eigenvalues -- 0.11090 0.11984 0.12064 0.12394 0.12803 Alpha virt. eigenvalues -- 0.12934 0.13219 0.13634 0.14063 0.14298 Alpha virt. eigenvalues -- 0.14670 0.14736 0.15753 0.15934 0.16303 Alpha virt. eigenvalues -- 0.16575 0.17173 0.17850 0.18450 0.19017 Alpha virt. eigenvalues -- 0.19890 0.20071 0.20773 0.21497 0.21987 Alpha virt. eigenvalues -- 0.22420 0.23082 0.23526 0.23640 0.24002 Alpha virt. eigenvalues -- 0.24428 0.25059 0.25395 0.26629 0.27156 Alpha virt. eigenvalues -- 0.27391 0.27484 0.27919 0.28051 0.28366 Alpha virt. eigenvalues -- 0.29349 0.29997 0.30589 0.30836 0.31459 Alpha virt. eigenvalues -- 0.32043 0.32450 0.32776 0.33251 0.33573 Alpha virt. eigenvalues -- 0.33874 0.34622 0.35222 0.35962 0.36680 Alpha virt. eigenvalues -- 0.36836 0.37431 0.37799 0.38275 0.38348 Alpha virt. eigenvalues -- 0.38998 0.39307 0.39597 0.39885 0.40204 Alpha virt. eigenvalues -- 0.40370 0.40693 0.41529 0.42067 0.42471 Alpha virt. eigenvalues -- 0.42587 0.42889 0.43742 0.43929 0.44183 Alpha virt. eigenvalues -- 0.44681 0.45381 0.46058 0.46166 0.46733 Alpha virt. eigenvalues -- 0.46970 0.47857 0.47965 0.48369 0.48946 Alpha virt. eigenvalues -- 0.49647 0.50513 0.50827 0.51232 0.51817 Alpha virt. eigenvalues -- 0.52397 0.52994 0.53253 0.53926 0.54353 Alpha virt. eigenvalues -- 0.54822 0.54960 0.55618 0.56127 0.56710 Alpha virt. eigenvalues -- 0.57114 0.57464 0.58047 0.59180 0.59941 Alpha virt. eigenvalues -- 0.60293 0.61008 0.61562 0.62049 0.62312 Alpha virt. eigenvalues -- 0.62761 0.63032 0.63955 0.64395 0.65186 Alpha virt. eigenvalues -- 0.65378 0.65638 0.67019 0.67930 0.68315 Alpha virt. eigenvalues -- 0.69134 0.69465 0.70567 0.71279 0.72128 Alpha virt. eigenvalues -- 0.73114 0.73700 0.73856 0.74445 0.75606 Alpha virt. eigenvalues -- 0.75879 0.76472 0.77072 0.78037 0.78570 Alpha virt. eigenvalues -- 0.79390 0.79808 0.80509 0.81411 0.81606 Alpha virt. eigenvalues -- 0.82354 0.82844 0.83254 0.83523 0.85210 Alpha virt. eigenvalues -- 0.85693 0.86022 0.86622 0.86865 0.87722 Alpha virt. eigenvalues -- 0.87932 0.88978 0.89566 0.90117 0.91081 Alpha virt. eigenvalues -- 0.91790 0.91821 0.92138 0.92244 0.93200 Alpha virt. eigenvalues -- 0.94183 0.94743 0.94861 0.95324 0.96044 Alpha virt. eigenvalues -- 0.96185 0.96794 0.97440 0.98126 0.98444 Alpha virt. eigenvalues -- 0.99508 0.99874 1.00869 1.01405 1.02620 Alpha virt. eigenvalues -- 1.03298 1.03456 1.04333 1.04871 1.05432 Alpha virt. eigenvalues -- 1.06101 1.06516 1.07213 1.07930 1.09192 Alpha virt. eigenvalues -- 1.09336 1.09785 1.10352 1.10869 1.11760 Alpha virt. eigenvalues -- 1.12370 1.13021 1.13771 1.14982 1.15377 Alpha virt. eigenvalues -- 1.15929 1.16779 1.17055 1.17241 1.17929 Alpha virt. eigenvalues -- 1.19193 1.19482 1.19748 1.21166 1.21625 Alpha virt. eigenvalues -- 1.22353 1.22812 1.23453 1.23982 1.25472 Alpha virt. eigenvalues -- 1.25646 1.27240 1.27570 1.28402 1.29598 Alpha virt. eigenvalues -- 1.30243 1.30706 1.31684 1.32288 1.33431 Alpha virt. eigenvalues -- 1.33729 1.34798 1.35598 1.36189 1.36413 Alpha virt. eigenvalues -- 1.37377 1.38962 1.39548 1.39716 1.40390 Alpha virt. eigenvalues -- 1.40672 1.41568 1.42356 1.43519 1.43936 Alpha virt. eigenvalues -- 1.44516 1.45360 1.45787 1.46937 1.47582 Alpha virt. eigenvalues -- 1.48396 1.49585 1.50151 1.50486 1.51266 Alpha virt. eigenvalues -- 1.51614 1.52360 1.53272 1.53907 1.55288 Alpha virt. eigenvalues -- 1.55866 1.56589 1.56866 1.57291 1.57700 Alpha virt. eigenvalues -- 1.59058 1.59917 1.60302 1.61141 1.61913 Alpha virt. eigenvalues -- 1.62718 1.62757 1.63254 1.63923 1.64718 Alpha virt. eigenvalues -- 1.64943 1.65671 1.65785 1.66820 1.67387 Alpha virt. eigenvalues -- 1.67599 1.68219 1.68744 1.69483 1.70239 Alpha virt. eigenvalues -- 1.71085 1.71343 1.71835 1.73243 1.73565 Alpha virt. eigenvalues -- 1.74656 1.76115 1.77179 1.78072 1.78402 Alpha virt. eigenvalues -- 1.78859 1.79245 1.80165 1.80636 1.81824 Alpha virt. eigenvalues -- 1.82852 1.83629 1.83913 1.84742 1.85094 Alpha virt. eigenvalues -- 1.86209 1.86598 1.87801 1.88711 1.89244 Alpha virt. eigenvalues -- 1.90082 1.90351 1.92496 1.93088 1.94727 Alpha virt. eigenvalues -- 1.95687 1.96125 1.96506 1.97514 1.98648 Alpha virt. eigenvalues -- 1.98890 1.99496 2.00559 2.01871 2.03160 Alpha virt. eigenvalues -- 2.03790 2.05457 2.05974 2.07510 2.08558 Alpha virt. eigenvalues -- 2.09191 2.09841 2.11204 2.11512 2.12778 Alpha virt. eigenvalues -- 2.13039 2.14343 2.15558 2.15761 2.17096 Alpha virt. eigenvalues -- 2.17961 2.18883 2.19995 2.22206 2.22969 Alpha virt. eigenvalues -- 2.24065 2.24280 2.25308 2.26057 2.27109 Alpha virt. eigenvalues -- 2.29149 2.30062 2.31008 2.31689 2.33685 Alpha virt. eigenvalues -- 2.35211 2.36424 2.36836 2.38196 2.39737 Alpha virt. eigenvalues -- 2.40554 2.41901 2.43499 2.44153 2.44940 Alpha virt. eigenvalues -- 2.46137 2.46713 2.47629 2.49865 2.51438 Alpha virt. eigenvalues -- 2.53994 2.57158 2.58480 2.59441 2.60403 Alpha virt. eigenvalues -- 2.62970 2.64461 2.65951 2.67160 2.70564 Alpha virt. eigenvalues -- 2.71241 2.75025 2.75657 2.77348 2.78068 Alpha virt. eigenvalues -- 2.78386 2.81129 2.81715 2.85817 2.87328 Alpha virt. eigenvalues -- 2.89506 2.90462 2.91201 2.93050 2.95738 Alpha virt. eigenvalues -- 2.98039 2.99846 3.01485 3.03919 3.04464 Alpha virt. eigenvalues -- 3.05007 3.08293 3.09949 3.11204 3.12247 Alpha virt. eigenvalues -- 3.13183 3.15449 3.18322 3.21389 3.22903 Alpha virt. eigenvalues -- 3.26009 3.26845 3.29337 3.30478 3.32583 Alpha virt. eigenvalues -- 3.33684 3.34215 3.35526 3.37155 3.37889 Alpha virt. eigenvalues -- 3.39800 3.41967 3.43563 3.44451 3.45225 Alpha virt. eigenvalues -- 3.46035 3.47675 3.48323 3.49584 3.50832 Alpha virt. eigenvalues -- 3.52796 3.53563 3.53786 3.55165 3.55308 Alpha virt. eigenvalues -- 3.56475 3.57693 3.58679 3.60515 3.60595 Alpha virt. eigenvalues -- 3.61859 3.62406 3.63906 3.65077 3.65591 Alpha virt. eigenvalues -- 3.66001 3.67294 3.68175 3.68881 3.69786 Alpha virt. eigenvalues -- 3.70454 3.71507 3.72287 3.73889 3.75237 Alpha virt. eigenvalues -- 3.76443 3.77098 3.78547 3.80910 3.82045 Alpha virt. eigenvalues -- 3.82879 3.83249 3.84428 3.85517 3.86365 Alpha virt. eigenvalues -- 3.87281 3.89620 3.91411 3.93605 3.93805 Alpha virt. eigenvalues -- 3.95118 3.95864 3.96983 3.97039 3.98586 Alpha virt. eigenvalues -- 3.99370 4.00250 4.01037 4.01663 4.02949 Alpha virt. eigenvalues -- 4.04647 4.04999 4.05760 4.07558 4.08533 Alpha virt. eigenvalues -- 4.09879 4.10730 4.13030 4.13878 4.15975 Alpha virt. eigenvalues -- 4.16546 4.17792 4.19102 4.19865 4.20537 Alpha virt. eigenvalues -- 4.21087 4.22990 4.23958 4.26081 4.27643 Alpha virt. eigenvalues -- 4.29523 4.29631 4.31528 4.33600 4.34496 Alpha virt. eigenvalues -- 4.36095 4.37784 4.38183 4.39631 4.40451 Alpha virt. eigenvalues -- 4.42662 4.43826 4.45599 4.46767 4.48607 Alpha virt. eigenvalues -- 4.49597 4.51436 4.53893 4.55588 4.57393 Alpha virt. eigenvalues -- 4.58316 4.58547 4.59060 4.60894 4.62042 Alpha virt. eigenvalues -- 4.62924 4.64641 4.66175 4.67641 4.68647 Alpha virt. eigenvalues -- 4.69208 4.71032 4.71550 4.72334 4.73365 Alpha virt. eigenvalues -- 4.73887 4.76267 4.77899 4.80981 4.81472 Alpha virt. eigenvalues -- 4.83414 4.84014 4.84788 4.86554 4.88017 Alpha virt. eigenvalues -- 4.90304 4.91915 4.92321 4.93657 4.96721 Alpha virt. eigenvalues -- 4.97824 4.99832 5.00845 5.02097 5.02719 Alpha virt. eigenvalues -- 5.04811 5.05923 5.06929 5.08169 5.08533 Alpha virt. eigenvalues -- 5.10688 5.12600 5.14343 5.15379 5.16782 Alpha virt. eigenvalues -- 5.17252 5.17796 5.20651 5.21976 5.24004 Alpha virt. eigenvalues -- 5.25867 5.28137 5.28345 5.29103 5.30078 Alpha virt. eigenvalues -- 5.31608 5.34996 5.36141 5.36622 5.37689 Alpha virt. eigenvalues -- 5.40582 5.41601 5.43238 5.45035 5.46181 Alpha virt. eigenvalues -- 5.48270 5.50464 5.51421 5.52752 5.54324 Alpha virt. eigenvalues -- 5.56932 5.59358 5.60587 5.62482 5.65646 Alpha virt. eigenvalues -- 5.67496 5.73303 5.74085 5.78258 5.80710 Alpha virt. eigenvalues -- 5.83733 5.85490 5.86255 5.87818 5.92098 Alpha virt. eigenvalues -- 5.93549 5.94659 5.96868 5.99192 6.00029 Alpha virt. eigenvalues -- 6.03982 6.07188 6.08492 6.08876 6.11323 Alpha virt. eigenvalues -- 6.12747 6.26532 6.35478 6.37048 6.41577 Alpha virt. eigenvalues -- 6.46961 6.51072 6.54274 6.57384 6.58741 Alpha virt. eigenvalues -- 6.59613 6.60861 6.62117 6.63741 6.64293 Alpha virt. eigenvalues -- 6.69888 6.71788 6.74849 6.75713 6.79704 Alpha virt. eigenvalues -- 6.80038 6.86815 6.91509 6.97534 7.02494 Alpha virt. eigenvalues -- 7.05096 7.09006 7.10172 7.14470 7.16223 Alpha virt. eigenvalues -- 7.17062 7.20073 7.21113 7.25652 7.32897 Alpha virt. eigenvalues -- 7.42131 7.45912 7.49719 7.56212 7.60970 Alpha virt. eigenvalues -- 7.68284 7.83290 7.91822 8.02517 8.10556 Alpha virt. eigenvalues -- 8.29176 8.51515 14.54545 15.88800 16.34043 Alpha virt. eigenvalues -- 17.51270 17.73864 18.13471 18.68028 19.03538 Alpha virt. eigenvalues -- 19.77968 Beta occ. eigenvalues -- -19.30653 -19.28312 -19.28188 -10.35572 -10.35497 Beta occ. eigenvalues -- -10.29618 -10.29482 -10.28068 -10.27695 -1.22104 Beta occ. eigenvalues -- -1.15898 -0.97214 -0.90152 -0.85121 -0.81048 Beta occ. eigenvalues -- -0.79557 -0.70339 -0.67038 -0.60611 -0.58568 Beta occ. eigenvalues -- -0.56984 -0.56068 -0.53568 -0.52474 -0.51079 Beta occ. eigenvalues -- -0.49236 -0.48053 -0.47118 -0.46334 -0.45908 Beta occ. eigenvalues -- -0.45382 -0.43279 -0.42048 -0.40999 -0.37045 Beta occ. eigenvalues -- -0.31865 Beta virt. eigenvalues -- -0.02975 0.02771 0.03321 0.03940 0.04379 Beta virt. eigenvalues -- 0.05140 0.05586 0.05624 0.06281 0.06752 Beta virt. eigenvalues -- 0.07529 0.08040 0.08304 0.09132 0.09742 Beta virt. eigenvalues -- 0.10467 0.11201 0.12103 0.12329 0.12503 Beta virt. eigenvalues -- 0.12940 0.13063 0.13394 0.13822 0.14163 Beta virt. eigenvalues -- 0.14486 0.14788 0.14951 0.16046 0.16105 Beta virt. eigenvalues -- 0.16464 0.16649 0.17332 0.18024 0.18662 Beta virt. eigenvalues -- 0.19273 0.20029 0.20336 0.20956 0.21694 Beta virt. eigenvalues -- 0.22293 0.22617 0.23312 0.23691 0.23805 Beta virt. eigenvalues -- 0.24203 0.24665 0.25304 0.25511 0.26773 Beta virt. eigenvalues -- 0.27280 0.27587 0.27681 0.28076 0.28369 Beta virt. eigenvalues -- 0.28564 0.29471 0.30104 0.30808 0.30986 Beta virt. eigenvalues -- 0.31679 0.32227 0.32540 0.32886 0.33391 Beta virt. eigenvalues -- 0.33686 0.33960 0.34799 0.35368 0.36181 Beta virt. eigenvalues -- 0.36922 0.37020 0.37578 0.37997 0.38380 Beta virt. eigenvalues -- 0.38477 0.39201 0.39533 0.39907 0.39990 Beta virt. eigenvalues -- 0.40340 0.40489 0.40912 0.41674 0.42238 Beta virt. eigenvalues -- 0.42587 0.42745 0.43085 0.43831 0.44209 Beta virt. eigenvalues -- 0.44366 0.44789 0.45568 0.46200 0.46339 Beta virt. eigenvalues -- 0.46821 0.47227 0.47935 0.48156 0.48497 Beta virt. eigenvalues -- 0.49100 0.49739 0.50799 0.51044 0.51449 Beta virt. eigenvalues -- 0.51953 0.52459 0.53103 0.53484 0.54041 Beta virt. eigenvalues -- 0.54435 0.54891 0.55120 0.55719 0.56252 Beta virt. eigenvalues -- 0.56878 0.57158 0.57697 0.58158 0.59286 Beta virt. eigenvalues -- 0.60107 0.60461 0.61144 0.61773 0.62129 Beta virt. eigenvalues -- 0.62360 0.63103 0.63223 0.64036 0.64503 Beta virt. eigenvalues -- 0.65312 0.65446 0.65706 0.67136 0.68072 Beta virt. eigenvalues -- 0.68397 0.69230 0.69635 0.70679 0.71347 Beta virt. eigenvalues -- 0.72187 0.73144 0.73766 0.73931 0.74502 Beta virt. eigenvalues -- 0.75714 0.75964 0.76625 0.77143 0.78247 Beta virt. eigenvalues -- 0.78669 0.79496 0.79931 0.80562 0.81513 Beta virt. eigenvalues -- 0.81693 0.82440 0.82912 0.83317 0.83652 Beta virt. eigenvalues -- 0.85261 0.85760 0.86137 0.86691 0.86941 Beta virt. eigenvalues -- 0.87829 0.88000 0.89024 0.89763 0.90218 Beta virt. eigenvalues -- 0.91181 0.91848 0.91942 0.92216 0.92293 Beta virt. eigenvalues -- 0.93287 0.94315 0.94822 0.94981 0.95428 Beta virt. eigenvalues -- 0.96196 0.96248 0.96882 0.97471 0.98276 Beta virt. eigenvalues -- 0.98534 0.99648 0.99947 1.00929 1.01547 Beta virt. eigenvalues -- 1.02816 1.03419 1.03548 1.04400 1.04923 Beta virt. eigenvalues -- 1.05552 1.06190 1.06640 1.07284 1.08071 Beta virt. eigenvalues -- 1.09272 1.09425 1.09860 1.10511 1.10961 Beta virt. eigenvalues -- 1.11817 1.12409 1.13186 1.13842 1.15034 Beta virt. eigenvalues -- 1.15465 1.16007 1.16900 1.17173 1.17421 Beta virt. eigenvalues -- 1.18083 1.19256 1.19582 1.19825 1.21229 Beta virt. eigenvalues -- 1.21754 1.22383 1.22884 1.23497 1.24051 Beta virt. eigenvalues -- 1.25550 1.25733 1.27297 1.27637 1.28449 Beta virt. eigenvalues -- 1.29695 1.30323 1.30799 1.31825 1.32431 Beta virt. eigenvalues -- 1.33571 1.33852 1.34949 1.35663 1.36232 Beta virt. eigenvalues -- 1.36529 1.37489 1.39042 1.39652 1.39833 Beta virt. eigenvalues -- 1.40465 1.40733 1.41636 1.42437 1.43628 Beta virt. eigenvalues -- 1.43989 1.44618 1.45508 1.45888 1.47038 Beta virt. eigenvalues -- 1.47690 1.48476 1.49664 1.50235 1.50560 Beta virt. eigenvalues -- 1.51474 1.51692 1.52431 1.53395 1.53985 Beta virt. eigenvalues -- 1.55423 1.55961 1.56686 1.56922 1.57375 Beta virt. eigenvalues -- 1.57806 1.59157 1.60000 1.60399 1.61199 Beta virt. eigenvalues -- 1.62039 1.62812 1.62899 1.63325 1.64103 Beta virt. eigenvalues -- 1.64817 1.65052 1.65734 1.65885 1.66925 Beta virt. eigenvalues -- 1.67484 1.67755 1.68384 1.68841 1.69642 Beta virt. eigenvalues -- 1.70309 1.71195 1.71542 1.71989 1.73331 Beta virt. eigenvalues -- 1.73738 1.74783 1.76242 1.77286 1.78277 Beta virt. eigenvalues -- 1.78526 1.78976 1.79369 1.80270 1.80820 Beta virt. eigenvalues -- 1.82070 1.82927 1.83717 1.84098 1.84854 Beta virt. eigenvalues -- 1.85254 1.86427 1.86782 1.87888 1.88875 Beta virt. eigenvalues -- 1.89396 1.90164 1.90461 1.92596 1.93345 Beta virt. eigenvalues -- 1.94885 1.95836 1.96203 1.96645 1.97655 Beta virt. eigenvalues -- 1.98783 1.99034 1.99777 2.00683 2.01954 Beta virt. eigenvalues -- 2.03303 2.03872 2.05589 2.06112 2.07587 Beta virt. eigenvalues -- 2.08654 2.09297 2.09958 2.11328 2.11639 Beta virt. eigenvalues -- 2.12889 2.13153 2.14442 2.15675 2.15975 Beta virt. eigenvalues -- 2.17190 2.18189 2.19019 2.20113 2.22373 Beta virt. eigenvalues -- 2.23194 2.24252 2.24458 2.25436 2.26218 Beta virt. eigenvalues -- 2.27346 2.29358 2.30319 2.31271 2.31837 Beta virt. eigenvalues -- 2.33857 2.35413 2.36583 2.37084 2.38554 Beta virt. eigenvalues -- 2.39903 2.40731 2.42166 2.43840 2.44416 Beta virt. eigenvalues -- 2.45236 2.46487 2.46953 2.47900 2.50101 Beta virt. eigenvalues -- 2.51745 2.54279 2.57495 2.58681 2.59973 Beta virt. eigenvalues -- 2.60710 2.63247 2.64614 2.66313 2.67417 Beta virt. eigenvalues -- 2.70946 2.71619 2.75294 2.75890 2.77755 Beta virt. eigenvalues -- 2.78305 2.78593 2.81444 2.82025 2.86049 Beta virt. eigenvalues -- 2.87589 2.89859 2.90789 2.91389 2.93342 Beta virt. eigenvalues -- 2.96153 2.98297 3.00095 3.01791 3.04207 Beta virt. eigenvalues -- 3.04772 3.05619 3.08622 3.10246 3.11556 Beta virt. eigenvalues -- 3.12546 3.13425 3.15908 3.18463 3.21690 Beta virt. eigenvalues -- 3.23265 3.26313 3.27121 3.29598 3.30613 Beta virt. eigenvalues -- 3.32941 3.33986 3.34407 3.35880 3.37287 Beta virt. eigenvalues -- 3.38090 3.40041 3.42208 3.43873 3.44715 Beta virt. eigenvalues -- 3.45395 3.46171 3.47861 3.48601 3.49761 Beta virt. eigenvalues -- 3.51328 3.52956 3.53738 3.53868 3.55358 Beta virt. eigenvalues -- 3.55487 3.56715 3.57823 3.58815 3.60713 Beta virt. eigenvalues -- 3.61029 3.62091 3.62701 3.64206 3.65213 Beta virt. eigenvalues -- 3.65900 3.66256 3.67596 3.68501 3.69121 Beta virt. eigenvalues -- 3.70113 3.70759 3.71679 3.72426 3.74059 Beta virt. eigenvalues -- 3.75385 3.76596 3.77254 3.78748 3.81161 Beta virt. eigenvalues -- 3.82231 3.83022 3.83489 3.84617 3.85633 Beta virt. eigenvalues -- 3.86659 3.87492 3.89859 3.91594 3.93875 Beta virt. eigenvalues -- 3.94035 3.95256 3.96132 3.97165 3.97641 Beta virt. eigenvalues -- 3.98887 3.99617 4.00519 4.01210 4.01802 Beta virt. eigenvalues -- 4.03246 4.04924 4.05306 4.05984 4.08033 Beta virt. eigenvalues -- 4.08884 4.10043 4.10890 4.13289 4.14177 Beta virt. eigenvalues -- 4.16159 4.16979 4.17944 4.19271 4.20036 Beta virt. eigenvalues -- 4.20685 4.21367 4.23185 4.24159 4.26238 Beta virt. eigenvalues -- 4.27792 4.29703 4.29846 4.31787 4.33913 Beta virt. eigenvalues -- 4.34777 4.36312 4.38078 4.38666 4.39881 Beta virt. eigenvalues -- 4.40608 4.42855 4.44033 4.45754 4.46902 Beta virt. eigenvalues -- 4.48774 4.49777 4.51569 4.54114 4.55722 Beta virt. eigenvalues -- 4.57597 4.58500 4.58746 4.59189 4.61064 Beta virt. eigenvalues -- 4.62181 4.63301 4.64896 4.66304 4.67804 Beta virt. eigenvalues -- 4.68823 4.69583 4.71247 4.71742 4.72506 Beta virt. eigenvalues -- 4.73547 4.74018 4.76394 4.78134 4.81107 Beta virt. eigenvalues -- 4.81662 4.83696 4.84336 4.85067 4.86849 Beta virt. eigenvalues -- 4.88197 4.90508 4.92063 4.92502 4.93850 Beta virt. eigenvalues -- 4.96939 4.98001 4.99945 5.01170 5.02321 Beta virt. eigenvalues -- 5.02885 5.05080 5.06159 5.07086 5.08297 Beta virt. eigenvalues -- 5.08705 5.10854 5.12834 5.14482 5.15527 Beta virt. eigenvalues -- 5.17016 5.17564 5.17920 5.20829 5.22219 Beta virt. eigenvalues -- 5.24179 5.26065 5.28295 5.28633 5.29239 Beta virt. eigenvalues -- 5.30243 5.31696 5.35148 5.36298 5.36877 Beta virt. eigenvalues -- 5.37815 5.40687 5.41724 5.43532 5.45262 Beta virt. eigenvalues -- 5.46394 5.48386 5.50693 5.51559 5.52915 Beta virt. eigenvalues -- 5.54475 5.57142 5.59552 5.60706 5.62635 Beta virt. eigenvalues -- 5.66055 5.67747 5.73717 5.74437 5.78719 Beta virt. eigenvalues -- 5.81306 5.83913 5.85796 5.86674 5.87916 Beta virt. eigenvalues -- 5.92221 5.93704 5.95038 5.96965 5.99357 Beta virt. eigenvalues -- 6.00275 6.04113 6.07282 6.08828 6.09021 Beta virt. eigenvalues -- 6.11536 6.12974 6.27227 6.35819 6.37883 Beta virt. eigenvalues -- 6.42606 6.47466 6.52053 6.54547 6.57752 Beta virt. eigenvalues -- 6.58923 6.59858 6.61241 6.62420 6.64486 Beta virt. eigenvalues -- 6.65090 6.71300 6.72169 6.75302 6.76352 Beta virt. eigenvalues -- 6.80277 6.80557 6.87319 6.93376 6.98228 Beta virt. eigenvalues -- 7.03355 7.05702 7.10491 7.10769 7.15765 Beta virt. eigenvalues -- 7.17155 7.18166 7.20901 7.22287 7.28275 Beta virt. eigenvalues -- 7.33519 7.43886 7.47058 7.50813 7.57692 Beta virt. eigenvalues -- 7.62336 7.69432 7.84268 7.92210 8.04360 Beta virt. eigenvalues -- 8.12439 8.29536 8.52025 14.55951 15.89102 Beta virt. eigenvalues -- 16.34438 17.51549 17.73995 18.13485 18.68190 Beta virt. eigenvalues -- 19.04025 19.78012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.708196 0.325184 0.367619 0.540071 -0.571120 -0.002048 2 H 0.325184 0.386324 -0.011141 -0.005191 0.075138 -0.006561 3 H 0.367619 -0.011141 0.442015 -0.030553 -0.082462 -0.085234 4 H 0.540071 -0.005191 -0.030553 0.443018 -0.130167 0.034796 5 C -0.571120 0.075138 -0.082462 -0.130167 6.683256 -0.610788 6 C -0.002048 -0.006561 -0.085234 0.034796 -0.610788 6.853388 7 H 0.045051 0.007268 -0.001609 0.003168 -0.135976 0.544297 8 H 0.002516 -0.013560 0.003304 0.002638 0.157018 0.080724 9 C -0.082943 0.000993 0.005551 -0.000759 0.086355 -0.331400 10 H -0.023339 -0.000128 -0.007809 0.001984 0.063784 -0.000760 11 C 0.004603 0.002266 -0.011705 0.001739 -0.086003 0.057661 12 H 0.001767 -0.000514 -0.002215 0.000067 -0.027151 0.007757 13 H -0.001202 -0.000073 -0.006521 0.000336 -0.012580 0.008211 14 H 0.021178 -0.002594 -0.004012 0.003767 -0.002430 -0.017098 15 C -0.085879 -0.016483 0.036751 -0.045396 -0.807967 -0.010789 16 H -0.006352 -0.002677 0.002182 -0.004064 -0.102564 -0.044665 17 H 0.000378 -0.001649 0.002534 -0.000843 -0.076176 -0.010455 18 H -0.026722 -0.003196 0.000376 -0.010565 -0.044271 0.007936 19 O 0.142337 -0.009124 0.012372 -0.001767 -0.685765 0.177398 20 O -0.028965 -0.004886 -0.027405 0.008121 -0.033821 0.137220 21 O 0.009379 0.000047 0.002053 -0.000043 0.069190 0.023808 22 H -0.003024 -0.000423 -0.001698 -0.000017 -0.015323 -0.019353 7 8 9 10 11 12 1 C 0.045051 0.002516 -0.082943 -0.023339 0.004603 0.001767 2 H 0.007268 -0.013560 0.000993 -0.000128 0.002266 -0.000514 3 H -0.001609 0.003304 0.005551 -0.007809 -0.011705 -0.002215 4 H 0.003168 0.002638 -0.000759 0.001984 0.001739 0.000067 5 C -0.135976 0.157018 0.086355 0.063784 -0.086003 -0.027151 6 C 0.544297 0.080724 -0.331400 -0.000760 0.057661 0.007757 7 H 0.610420 -0.082744 -0.126955 0.016591 0.008979 0.004195 8 H -0.082744 0.507321 -0.013966 0.015073 -0.027317 -0.022522 9 C -0.126955 -0.013966 6.800788 0.053245 -0.122067 0.000157 10 H 0.016591 0.015073 0.053245 0.679076 -0.138558 -0.019207 11 C 0.008979 -0.027317 -0.122067 -0.138558 6.134920 0.451878 12 H 0.004195 -0.022522 0.000157 -0.019207 0.451878 0.431043 13 H -0.000376 -0.002904 -0.041917 -0.030423 0.463214 0.020721 14 H -0.005125 0.012319 -0.007291 -0.015516 0.302797 -0.041223 15 C -0.111343 -0.004623 -0.040196 -0.019213 0.010229 0.002179 16 H -0.044992 0.007957 0.001485 -0.000407 0.001954 -0.000136 17 H -0.004185 -0.009664 0.015044 -0.001416 -0.000856 0.000423 18 H -0.000577 0.000019 -0.003063 -0.002181 0.000714 0.000073 19 O 0.019735 -0.011988 0.075185 0.045878 0.004850 0.002707 20 O 0.009908 -0.009441 -0.374981 -0.002136 0.036536 -0.003535 21 O 0.040342 0.003401 -0.728528 0.118312 0.000041 -0.012538 22 H -0.013753 -0.003593 0.032296 -0.046330 0.015719 0.019097 13 14 15 16 17 18 1 C -0.001202 0.021178 -0.085879 -0.006352 0.000378 -0.026722 2 H -0.000073 -0.002594 -0.016483 -0.002677 -0.001649 -0.003196 3 H -0.006521 -0.004012 0.036751 0.002182 0.002534 0.000376 4 H 0.000336 0.003767 -0.045396 -0.004064 -0.000843 -0.010565 5 C -0.012580 -0.002430 -0.807967 -0.102564 -0.076176 -0.044271 6 C 0.008211 -0.017098 -0.010789 -0.044665 -0.010455 0.007936 7 H -0.000376 -0.005125 -0.111343 -0.044992 -0.004185 -0.000577 8 H -0.002904 0.012319 -0.004623 0.007957 -0.009664 0.000019 9 C -0.041917 -0.007291 -0.040196 0.001485 0.015044 -0.003063 10 H -0.030423 -0.015516 -0.019213 -0.000407 -0.001416 -0.002181 11 C 0.463214 0.302797 0.010229 0.001954 -0.000856 0.000714 12 H 0.020721 -0.041223 0.002179 -0.000136 0.000423 0.000073 13 H 0.373074 -0.011159 0.000819 0.000018 0.000130 0.000017 14 H -0.011159 0.356129 0.000489 0.000808 -0.000829 0.000307 15 C 0.000819 0.000489 7.113722 0.514641 0.428507 0.429045 16 H 0.000018 0.000808 0.514641 0.410879 -0.005495 0.008429 17 H 0.000130 -0.000829 0.428507 -0.005495 0.393608 -0.015273 18 H 0.000017 0.000307 0.429045 0.008429 -0.015273 0.382341 19 O 0.001685 -0.002431 0.037682 0.021691 0.001187 0.005985 20 O -0.001008 0.020396 -0.001860 -0.004723 0.001101 -0.002162 21 O -0.011928 0.017168 0.001990 0.001136 -0.000720 -0.000005 22 H 0.022095 -0.011780 0.000098 0.000010 -0.000004 0.000015 19 20 21 22 1 C 0.142337 -0.028965 0.009379 -0.003024 2 H -0.009124 -0.004886 0.000047 -0.000423 3 H 0.012372 -0.027405 0.002053 -0.001698 4 H -0.001767 0.008121 -0.000043 -0.000017 5 C -0.685765 -0.033821 0.069190 -0.015323 6 C 0.177398 0.137220 0.023808 -0.019353 7 H 0.019735 0.009908 0.040342 -0.013753 8 H -0.011988 -0.009441 0.003401 -0.003593 9 C 0.075185 -0.374981 -0.728528 0.032296 10 H 0.045878 -0.002136 0.118312 -0.046330 11 C 0.004850 0.036536 0.000041 0.015719 12 H 0.002707 -0.003535 -0.012538 0.019097 13 H 0.001685 -0.001008 -0.011928 0.022095 14 H -0.002431 0.020396 0.017168 -0.011780 15 C 0.037682 -0.001860 0.001990 0.000098 16 H 0.021691 -0.004723 0.001136 0.000010 17 H 0.001187 0.001101 -0.000720 -0.000004 18 H 0.005985 -0.002162 -0.000005 0.000015 19 O 9.087039 -0.282258 -0.011869 0.001370 20 O -0.282258 9.099861 0.031553 -0.005221 21 O -0.011869 0.031553 9.034124 0.133508 22 H 0.001370 -0.005221 0.133508 0.814355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001206 -0.001075 -0.006172 0.003159 -0.005083 0.021872 2 H -0.001075 -0.000517 0.000395 -0.000558 0.003230 -0.002229 3 H -0.006172 0.000395 0.004000 -0.000912 0.006214 -0.003737 4 H 0.003159 -0.000558 -0.000912 0.001195 -0.005994 0.002177 5 C -0.005083 0.003230 0.006214 -0.005994 0.073951 -0.011099 6 C 0.021872 -0.002229 -0.003737 0.002177 -0.011099 0.038476 7 H -0.000633 -0.000099 -0.000181 0.000094 -0.004588 0.003553 8 H -0.000805 -0.000086 0.000198 -0.000096 0.001788 0.010668 9 C -0.028742 0.001940 0.014964 -0.003717 0.028903 -0.166624 10 H -0.000554 -0.000409 -0.000583 0.000132 -0.002979 0.001700 11 C 0.004140 -0.000240 -0.001704 0.000458 -0.000334 0.015271 12 H -0.001135 0.000086 0.000785 -0.000127 0.001716 -0.002983 13 H 0.000549 0.000013 -0.000317 0.000035 0.000050 0.000079 14 H 0.003342 0.000098 -0.003105 0.000426 -0.004515 0.007922 15 C -0.000438 -0.001187 -0.001975 0.001766 -0.030449 0.014716 16 H 0.000202 -0.000172 -0.000305 0.000260 -0.012431 0.004900 17 H 0.000345 0.000129 0.000308 -0.000275 0.008284 -0.003912 18 H -0.000825 0.000029 -0.000151 0.000139 -0.003075 0.001708 19 O -0.007420 -0.000559 0.000062 0.001871 -0.009935 -0.023990 20 O 0.011979 0.000281 -0.005187 0.000154 -0.004888 0.045696 21 O 0.001635 0.000002 -0.000800 0.000157 -0.000309 0.024619 22 H -0.000006 0.000026 0.000074 -0.000012 0.001020 -0.002214 7 8 9 10 11 12 1 C -0.000633 -0.000805 -0.028742 -0.000554 0.004140 -0.001135 2 H -0.000099 -0.000086 0.001940 -0.000409 -0.000240 0.000086 3 H -0.000181 0.000198 0.014964 -0.000583 -0.001704 0.000785 4 H 0.000094 -0.000096 -0.003717 0.000132 0.000458 -0.000127 5 C -0.004588 0.001788 0.028903 -0.002979 -0.000334 0.001716 6 C 0.003553 0.010668 -0.166624 0.001700 0.015271 -0.002983 7 H -0.004180 -0.001339 0.010850 -0.000384 -0.000478 0.000629 8 H -0.001339 0.010127 -0.007075 0.001370 0.001727 -0.000078 9 C 0.010850 -0.007075 0.979238 0.025910 -0.073534 0.015159 10 H -0.000384 0.001370 0.025910 -0.080465 0.007167 -0.003096 11 C -0.000478 0.001727 -0.073534 0.007167 0.018737 -0.002810 12 H 0.000629 -0.000078 0.015159 -0.003096 -0.002810 0.008320 13 H -0.000199 -0.000093 -0.014804 0.001559 0.007121 -0.001529 14 H -0.000052 -0.000775 -0.028442 0.003472 0.003105 -0.003084 15 C -0.002204 -0.001118 -0.025467 -0.001553 0.001457 -0.000826 16 H 0.000286 -0.000587 -0.007425 0.000192 0.000457 -0.000131 17 H 0.000138 0.000354 0.002493 -0.000323 -0.000150 0.000003 18 H -0.000120 0.000050 -0.000383 -0.000088 -0.000077 -0.000015 19 O 0.001287 -0.000146 0.060241 0.004918 -0.004383 0.000329 20 O -0.000546 -0.000143 -0.193960 -0.049415 0.017612 -0.000969 21 O 0.000135 0.000902 -0.102332 0.002935 0.005061 -0.000685 22 H 0.000630 -0.000077 0.000424 0.002321 0.001487 0.000074 13 14 15 16 17 18 1 C 0.000549 0.003342 -0.000438 0.000202 0.000345 -0.000825 2 H 0.000013 0.000098 -0.001187 -0.000172 0.000129 0.000029 3 H -0.000317 -0.003105 -0.001975 -0.000305 0.000308 -0.000151 4 H 0.000035 0.000426 0.001766 0.000260 -0.000275 0.000139 5 C 0.000050 -0.004515 -0.030449 -0.012431 0.008284 -0.003075 6 C 0.000079 0.007922 0.014716 0.004900 -0.003912 0.001708 7 H -0.000199 -0.000052 -0.002204 0.000286 0.000138 -0.000120 8 H -0.000093 -0.000775 -0.001118 -0.000587 0.000354 0.000050 9 C -0.014804 -0.028442 -0.025467 -0.007425 0.002493 -0.000383 10 H 0.001559 0.003472 -0.001553 0.000192 -0.000323 -0.000088 11 C 0.007121 0.003105 0.001457 0.000457 -0.000150 -0.000077 12 H -0.001529 -0.003084 -0.000826 -0.000131 0.000003 -0.000015 13 H 0.003703 0.003683 0.000127 0.000021 0.000005 0.000002 14 H 0.003683 0.003803 0.001292 0.000226 -0.000066 -0.000027 15 C 0.000127 0.001292 0.024628 0.008265 -0.006258 0.001268 16 H 0.000021 0.000226 0.008265 0.003020 -0.001209 -0.000036 17 H 0.000005 -0.000066 -0.006258 -0.001209 0.001091 -0.000275 18 H 0.000002 -0.000027 0.001268 -0.000036 -0.000275 0.000033 19 O -0.000389 -0.001320 0.000839 0.000122 -0.000499 0.000938 20 O 0.001576 0.006778 0.012137 0.002123 -0.000419 0.000393 21 O 0.000439 0.001658 0.002401 0.000646 -0.000072 0.000014 22 H -0.000112 0.000173 -0.000192 -0.000056 0.000005 0.000000 19 20 21 22 1 C -0.007420 0.011979 0.001635 -0.000006 2 H -0.000559 0.000281 0.000002 0.000026 3 H 0.000062 -0.005187 -0.000800 0.000074 4 H 0.001871 0.000154 0.000157 -0.000012 5 C -0.009935 -0.004888 -0.000309 0.001020 6 C -0.023990 0.045696 0.024619 -0.002214 7 H 0.001287 -0.000546 0.000135 0.000630 8 H -0.000146 -0.000143 0.000902 -0.000077 9 C 0.060241 -0.193960 -0.102332 0.000424 10 H 0.004918 -0.049415 0.002935 0.002321 11 C -0.004383 0.017612 0.005061 0.001487 12 H 0.000329 -0.000969 -0.000685 0.000074 13 H -0.000389 0.001576 0.000439 -0.000112 14 H -0.001320 0.006778 0.001658 0.000173 15 C 0.000839 0.012137 0.002401 -0.000192 16 H 0.000122 0.002123 0.000646 -0.000056 17 H -0.000499 -0.000419 -0.000072 0.000005 18 H 0.000938 0.000393 0.000014 0.000000 19 O 0.110248 -0.054915 -0.007260 0.000184 20 O -0.054915 0.618054 0.018955 -0.000725 21 O -0.007260 0.018955 0.132611 0.006759 22 H 0.000184 -0.000725 0.006759 -0.012387 Mulliken charges and spin densities: 1 2 1 C -1.336686 -0.004456 2 H 0.280978 -0.000899 3 H 0.397606 0.001871 4 H 0.189660 0.000334 5 C 2.289821 0.029479 6 C -0.794043 -0.023434 7 H 0.217679 0.002599 8 H 0.410031 0.014768 9 C 0.802966 0.487617 10 H 0.313481 -0.088173 11 C -1.111596 0.000091 12 H 0.186975 0.009632 13 H 0.229769 0.001522 14 H 0.386129 -0.005405 15 C -1.432406 -0.002771 16 H 0.244882 -0.001632 17 H 0.284654 -0.000303 18 H 0.272757 -0.000497 19 O -0.631899 0.070222 20 O -0.562294 0.424568 21 O -0.720419 0.087469 22 H 0.081956 -0.002603 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.468441 -0.003150 5 C 2.289821 0.029479 6 C -0.166333 -0.006067 9 C 0.802966 0.487617 11 C -0.308722 0.005840 15 C -0.630113 -0.005203 19 O -0.631899 0.070222 20 O -0.248814 0.336395 21 O -0.638464 0.084866 Electronic spatial extent (au): = 1287.3248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4606 Y= 0.6704 Z= -3.0476 Tot= 3.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5598 YY= -58.1782 ZZ= -60.6581 XY= -2.5283 XZ= -3.7170 YZ= -0.9930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9056 YY= -2.7128 ZZ= -5.1928 XY= -2.5283 XZ= -3.7170 YZ= -0.9930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0150 YYY= -0.6798 ZZZ= -1.9248 XYY= 3.1336 XXY= 1.9821 XXZ= 10.5749 XZZ= -6.0257 YZZ= -2.9776 YYZ= 2.5493 XYZ= 1.7937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.9810 YYYY= -368.3118 ZZZZ= -336.8216 XXXY= 19.8171 XXXZ= -25.1997 YYYX= -1.9862 YYYZ= 1.5165 ZZZX= -2.7516 ZZZY= -1.4906 XXYY= -229.5647 XXZZ= -212.6697 YYZZ= -120.8836 XXYZ= -2.5422 YYXZ= -0.1815 ZZXY= 3.8994 N-N= 5.180013360202D+02 E-N=-2.116359816233D+03 KE= 4.593034533906D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00016 -0.18185 -0.06489 -0.06066 2 H(1) -0.00014 -0.63115 -0.22521 -0.21053 3 H(1) -0.00006 -0.26038 -0.09291 -0.08685 4 H(1) 0.00020 0.91543 0.32665 0.30535 5 C(13) -0.00221 -2.48370 -0.88624 -0.82847 6 C(13) 0.01345 15.12070 5.39544 5.04372 7 H(1) -0.00004 -0.18839 -0.06722 -0.06284 8 H(1) 0.01224 54.73117 19.52944 18.25635 9 C(13) 0.09188 103.29077 36.85672 34.45409 10 H(1) -0.01489 -66.57385 -23.75520 -22.20665 11 C(13) 0.00861 9.67393 3.45190 3.22688 12 H(1) 0.00968 43.28646 15.44568 14.43881 13 H(1) 0.00234 10.46310 3.73349 3.49011 14 H(1) 0.00014 0.64125 0.22881 0.21390 15 C(13) -0.00184 -2.06316 -0.73619 -0.68820 16 H(1) -0.00001 -0.05177 -0.01847 -0.01727 17 H(1) -0.00020 -0.91565 -0.32673 -0.30543 18 H(1) -0.00006 -0.27289 -0.09737 -0.09103 19 O(17) 0.01882 -11.40661 -4.07016 -3.80483 20 O(17) 0.04700 -28.49422 -10.16745 -9.50465 21 O(17) 0.01098 -6.65314 -2.37400 -2.21925 22 H(1) -0.00106 -4.73244 -1.68865 -1.57857 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001558 0.000667 0.000891 2 Atom -0.000055 -0.001460 0.001515 3 Atom -0.002581 0.001464 0.001117 4 Atom 0.002056 -0.001371 -0.000685 5 Atom 0.011338 -0.018512 0.007174 6 Atom -0.009396 -0.007186 0.016582 7 Atom -0.001925 0.003842 -0.001917 8 Atom -0.002477 -0.003450 0.005927 9 Atom -0.228073 -0.228520 0.456593 10 Atom 0.021181 -0.073474 0.052292 11 Atom -0.004764 0.004292 0.000472 12 Atom -0.001694 -0.001186 0.002880 13 Atom 0.004960 0.001276 -0.006236 14 Atom -0.006537 0.007136 -0.000599 15 Atom 0.001359 -0.001627 0.000268 16 Atom 0.001107 0.000372 -0.001479 17 Atom 0.001399 -0.001473 0.000074 18 Atom 0.002991 -0.001969 -0.001022 19 Atom 0.221068 -0.094611 -0.126458 20 Atom 0.541582 -0.422492 -0.119090 21 Atom -0.101324 -0.192347 0.293671 22 Atom 0.023949 -0.014124 -0.009826 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004333 -0.004293 -0.005014 2 Atom 0.001925 -0.002401 -0.001650 3 Atom 0.004475 -0.002288 -0.005765 4 Atom 0.002978 -0.002709 -0.001825 5 Atom 0.008069 0.016158 0.012495 6 Atom -0.000906 -0.002614 0.020199 7 Atom -0.005386 -0.002172 0.006092 8 Atom -0.001339 -0.004589 0.000713 9 Atom 0.067986 0.228931 0.237991 10 Atom 0.063611 0.137676 0.079037 11 Atom -0.016679 0.014368 -0.020012 12 Atom -0.002552 0.006005 -0.002890 13 Atom -0.009542 0.002244 -0.000304 14 Atom -0.000780 0.002462 -0.007607 15 Atom -0.001688 -0.002162 0.001999 16 Atom -0.003124 -0.001173 0.001817 17 Atom -0.001210 -0.002022 0.001120 18 Atom -0.001433 -0.002031 0.000674 19 Atom 0.293258 0.181352 0.095030 20 Atom 0.908237 1.149757 0.687820 21 Atom 0.084189 0.268346 0.188796 22 Atom -0.001906 -0.006586 0.003988 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -0.673 -0.240 -0.224 0.8658 -0.4186 0.2740 1 C(13) Bbb -0.0042 -0.567 -0.202 -0.189 0.0921 0.6716 0.7351 Bcc 0.0092 1.240 0.442 0.414 -0.4918 -0.6113 0.6201 Baa -0.0028 -1.498 -0.534 -0.500 -0.5794 0.8150 -0.0106 2 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.5830 0.4235 0.6933 Bcc 0.0043 2.304 0.822 0.769 -0.5696 -0.3955 0.7206 Baa -0.0059 -3.145 -1.122 -1.049 0.6714 -0.6648 -0.3275 3 H(1) Bbb -0.0032 -1.693 -0.604 -0.565 0.6329 0.2845 0.7200 Bcc 0.0091 4.838 1.726 1.614 0.3855 0.6907 -0.6118 Baa -0.0031 -1.679 -0.599 -0.560 -0.3888 0.8914 0.2331 4 H(1) Bbb -0.0024 -1.254 -0.448 -0.418 0.5216 0.0044 0.8532 Bcc 0.0055 2.933 1.047 0.978 0.7595 0.4533 -0.4666 Baa -0.0237 -3.175 -1.133 -1.059 -0.0536 0.9349 -0.3507 5 C(13) Bbb -0.0062 -0.827 -0.295 -0.276 0.7137 -0.2098 -0.6683 Bcc 0.0298 4.002 1.428 1.335 0.6984 0.2862 0.6560 Baa -0.0188 -2.518 -0.899 -0.840 -0.0554 0.8651 -0.4985 6 C(13) Bbb -0.0096 -1.283 -0.458 -0.428 0.9959 0.0838 0.0348 Bcc 0.0283 3.802 1.356 1.268 -0.0719 0.4945 0.8662 Baa -0.0063 -3.366 -1.201 -1.123 -0.4464 -0.6226 0.6427 7 H(1) Bbb -0.0041 -2.167 -0.773 -0.723 0.7885 0.0660 0.6115 Bcc 0.0104 5.533 1.974 1.846 -0.4231 0.7798 0.4614 Baa -0.0051 -2.709 -0.967 -0.904 0.7969 0.5253 0.2983 8 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 -0.4456 0.8446 -0.2967 Bcc 0.0081 4.307 1.537 1.437 -0.4078 0.1035 0.9072 Baa -0.3046 -40.875 -14.585 -13.634 0.3917 0.8381 -0.3798 9 C(13) Bbb -0.2954 -39.640 -14.145 -13.223 0.8774 -0.4645 -0.1201 Bcc 0.6000 80.515 28.730 26.857 0.2771 0.2862 0.9172 Baa -0.1119 -59.713 -21.307 -19.918 0.1275 0.8477 -0.5149 10 H(1) Bbb -0.0994 -53.050 -18.930 -17.696 0.7714 -0.4111 -0.4858 Bcc 0.2113 112.763 40.237 37.614 0.6235 0.3352 0.7063 Baa -0.0180 -2.415 -0.862 -0.805 0.4105 0.7599 0.5041 11 C(13) Bbb -0.0168 -2.248 -0.802 -0.750 0.7711 0.0058 -0.6366 Bcc 0.0347 4.662 1.664 1.555 -0.4867 0.6501 -0.5836 Baa -0.0059 -3.144 -1.122 -1.049 0.8376 0.1280 -0.5311 12 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.0978 0.9214 0.3762 Bcc 0.0085 4.551 1.624 1.518 0.5375 -0.3670 0.7592 Baa -0.0077 -4.112 -1.467 -1.371 -0.5151 -0.5243 0.6781 13 H(1) Bbb -0.0053 -2.840 -1.013 -0.947 0.3740 0.5743 0.7282 Bcc 0.0130 6.952 2.481 2.319 0.7712 -0.6287 0.0997 Baa -0.0078 -4.184 -1.493 -1.396 0.8331 -0.2153 -0.5094 14 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.5429 0.4943 0.6789 Bcc 0.0120 6.408 2.286 2.137 -0.1056 0.8422 -0.5287 Baa -0.0029 -0.392 -0.140 -0.131 0.1033 0.8727 -0.4771 15 C(13) Bbb -0.0013 -0.169 -0.060 -0.057 0.7104 0.2710 0.6495 Bcc 0.0042 0.561 0.200 0.187 0.6962 -0.4060 -0.5920 Baa -0.0029 -1.526 -0.544 -0.509 0.3738 0.7021 -0.6061 16 H(1) Bbb -0.0017 -0.931 -0.332 -0.311 0.6218 0.2952 0.7254 Bcc 0.0046 2.457 0.877 0.819 0.6882 -0.6480 -0.3262 Baa -0.0021 -1.106 -0.395 -0.369 0.0905 0.9154 -0.3923 17 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.6436 0.2469 0.7244 Bcc 0.0034 1.821 0.650 0.607 0.7600 -0.3181 -0.5668 Baa -0.0024 -1.270 -0.453 -0.424 0.1755 0.9609 -0.2141 18 H(1) Bbb -0.0019 -0.994 -0.355 -0.331 0.4143 0.1252 0.9015 Bcc 0.0042 2.264 0.808 0.755 0.8931 -0.2469 -0.3762 Baa -0.2714 19.638 7.007 6.550 -0.5436 0.8280 0.1373 19 O(17) Bbb -0.1953 14.135 5.044 4.715 -0.2038 -0.2890 0.9354 Bcc 0.4667 -33.773 -12.051 -11.265 0.8142 0.4805 0.3259 Baa -0.9855 71.308 25.444 23.786 -0.5386 -0.1451 0.8300 20 O(17) Bbb -0.9683 70.064 25.001 23.371 -0.4376 0.8900 -0.1284 Bcc 1.9537 -141.372 -50.445 -47.157 0.7200 0.4323 0.5428 Baa -0.2589 18.735 6.685 6.249 0.2409 0.8766 -0.4165 21 O(17) Bbb -0.2328 16.844 6.010 5.619 0.8709 -0.3847 -0.3059 Bcc 0.4917 -35.579 -12.695 -11.868 0.4284 0.2890 0.8561 Baa -0.0166 -8.852 -3.158 -2.953 -0.0486 0.8390 -0.5420 22 H(1) Bbb -0.0088 -4.681 -1.670 -1.561 0.1962 0.5401 0.8184 Bcc 0.0254 13.532 4.829 4.514 0.9794 -0.0666 -0.1908 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.4464396527,1.3059377127,-0.7117529198\H,1.5253539511,1 .2780406511,-1.7987971924\H,0.6662057039,2.0082878719,-0.4320975122\H, 2.388021619,1.6726906524,-0.3044859455\C,1.1646639263,-0.0923886032,-0 .1769227954\C,-0.1493878531,-0.703464406,-0.7237146052\H,-0.1265577567 ,-1.7751215631,-0.5321354639\H,-0.1815054632,-0.5555320619,-1.80692824 05\C,-1.4085423065,-0.1615306717,-0.0812765285\H,-0.8737824307,0.37427 62651,0.9801794829\C,-2.1277482161,0.9639264499,-0.7850969631\H,-2.549 4511839,0.6062599129,-1.7283791766\H,-2.9401631041,1.3584360103,-0.172 0004208\H,-1.4461112047,1.7834650755,-1.001554315\C,2.329791433,-1.024 8209107,-0.4646335955\H,2.1711006433,-1.9921009787,0.0104083407\H,2.42 70914683,-1.176717269,-1.5394637957\H,3.2592392579,-0.5989706741,-0.08 909074\O,1.0596034532,-0.0911583244,1.251978791\O,0.0758292652,0.80043 25145,1.6469493487\O,-2.2354152552,-1.2111114262,0.2891487846\H,-3.063 5485996,-0.8617672276,0.6227644623\\Version=EM64L-G09RevD.01\State=2-A \HF=-462.0133524\S2=0.757896\S2-1=0.\S2A=0.750033\RMSD=6.927e-09\RMSF= 1.714e-06\Dipole=-0.573732,0.1869536,-1.2138196\Quadrupole=5.8850041,- 2.1203738,-3.7646304,-2.0445512,-2.6300306,-0.8524131\PG=C01 [X(C6H13O 3)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 10 days 7 hours 46 minutes 4.4 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:28:55 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: "c5t-oh-avtz-15-ts05.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4464396527,1.3059377127,-0.7117529198 H,0,1.5253539511,1.2780406511,-1.7987971924 H,0,0.6662057039,2.0082878719,-0.4320975122 H,0,2.388021619,1.6726906524,-0.3044859455 C,0,1.1646639263,-0.0923886032,-0.1769227954 C,0,-0.1493878531,-0.703464406,-0.7237146052 H,0,-0.1265577567,-1.7751215631,-0.5321354639 H,0,-0.1815054632,-0.5555320619,-1.8069282405 C,0,-1.4085423065,-0.1615306717,-0.0812765285 H,0,-0.8737824307,0.3742762651,0.9801794829 C,0,-2.1277482161,0.9639264499,-0.7850969631 H,0,-2.5494511839,0.6062599129,-1.7283791766 H,0,-2.9401631041,1.3584360103,-0.1720004208 H,0,-1.4461112047,1.7834650755,-1.001554315 C,0,2.329791433,-1.0248209107,-0.4646335955 H,0,2.1711006433,-1.9921009787,0.0104083407 H,0,2.4270914683,-1.176717269,-1.5394637957 H,0,3.2592392579,-0.5989706741,-0.08909074 O,0,1.0596034532,-0.0911583244,1.251978791 O,0,0.0758292652,0.8004325145,1.6469493487 O,0,-2.2354152552,-1.2111114262,0.2891487846 H,0,-3.0635485996,-0.8617672276,0.6227644623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5234 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5489 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5198 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4328 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5139 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3037 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5097 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2361 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3852 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9587 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9765 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5889 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8733 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8686 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.7281 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7314 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.2729 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.7869 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.2787 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.9693 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.8697 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.214 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9616 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.7338 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.493 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.9373 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.1626 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.3305 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 98.7117 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 117.7261 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 109.7792 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.5799 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.7669 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 113.8756 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 153.6323 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.0024 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 111.2312 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.8495 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.4045 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.4499 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8104 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.5225 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.9166 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.4303 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.6232 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.7331 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.5634 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.6943 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 99.7814 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.4057 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.7688 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 64.3507 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.7989 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.3134 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -174.567 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.1189 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.0931 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -54.9736 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 60.4746 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 163.86 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 47.0002 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -76.8936 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 39.2959 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -77.5639 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 158.5423 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -73.2354 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 169.9048 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 46.011 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.9835 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.1286 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.6269 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.0303 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.8576 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.6131 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 54.2091 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.097 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.1475 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 56.7018 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.436 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 176.1434 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -16.9752 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 95.8238 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -131.7274 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 102.7188 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -144.4823 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -12.0335 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -140.012 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -27.213 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 105.2358 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 15.836 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -106.261 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 130.5979 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 67.2579 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -172.6178 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -52.6777 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 176.1742 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -63.7016 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 56.2385 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -63.3372 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 56.7871 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 176.7272 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) -174.961 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) 77.5651 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -40.5454 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) -35.2136 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) 54.4704 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 1.446440 1.305938 -0.711753 2 1 0 1.525354 1.278041 -1.798797 3 1 0 0.666206 2.008288 -0.432098 4 1 0 2.388022 1.672691 -0.304486 5 6 0 1.164664 -0.092389 -0.176923 6 6 0 -0.149388 -0.703464 -0.723715 7 1 0 -0.126558 -1.775122 -0.532135 8 1 0 -0.181505 -0.555532 -1.806928 9 6 0 -1.408542 -0.161531 -0.081277 10 1 0 -0.873782 0.374276 0.980179 11 6 0 -2.127748 0.963926 -0.785097 12 1 0 -2.549451 0.606260 -1.728379 13 1 0 -2.940163 1.358436 -0.172000 14 1 0 -1.446111 1.783465 -1.001554 15 6 0 2.329791 -1.024821 -0.464634 16 1 0 2.171101 -1.992101 0.010408 17 1 0 2.427091 -1.176717 -1.539464 18 1 0 3.259239 -0.598971 -0.089091 19 8 0 1.059603 -0.091158 1.251979 20 8 0 0.075829 0.800433 1.646949 21 8 0 -2.235415 -1.211111 0.289149 22 1 0 -3.063549 -0.861767 0.622764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090262 0.000000 3 H 1.086401 1.771797 0.000000 4 H 1.089473 1.770003 1.758852 0.000000 5 C 1.523403 2.153753 2.174032 2.151367 0.000000 6 C 2.566029 2.808367 2.846723 3.501473 1.548912 7 H 3.464031 3.695273 3.866868 4.273446 2.150586 8 H 2.704567 2.505080 3.030173 3.718169 2.164161 9 C 3.271374 3.691882 3.022543 4.222332 2.575911 10 H 3.018950 3.780920 2.652562 3.738397 2.389963 11 C 3.591263 3.804131 3.003578 4.596250 3.510791 12 H 4.182131 4.130410 3.739850 5.248179 4.085312 13 H 4.419997 4.753291 3.673670 5.339088 4.353679 14 H 2.945992 3.117797 2.199252 3.898557 3.318884 15 C 2.504758 2.780339 3.459527 2.702889 1.519779 16 H 3.453072 3.792630 4.296933 3.684686 2.157989 17 H 2.794702 2.627969 3.804108 3.105772 2.150816 18 H 2.702337 3.074512 3.693139 2.442511 2.156754 19 O 2.440853 3.376220 2.720027 2.701563 1.432759 20 O 2.774452 3.768607 2.475862 3.148836 2.304170 21 O 4.570929 4.969787 4.393647 5.481321 3.609612 22 H 5.178791 5.612554 4.822968 6.083000 4.371410 6 7 8 9 10 6 C 0.000000 7 H 1.088886 0.000000 8 H 1.093740 1.765082 0.000000 9 C 1.513899 2.109605 2.153771 0.000000 10 H 2.142318 2.732280 3.018569 1.303743 0.000000 11 C 2.588024 3.401637 2.672219 1.509726 2.244174 12 H 2.912908 3.601720 2.638768 2.145722 3.193426 13 H 3.513438 4.226731 3.734495 2.159720 2.562424 14 H 2.818422 3.824280 2.778266 2.152053 2.498128 15 C 2.513309 2.569272 2.885931 3.855823 3.782571 16 H 2.753940 2.370795 3.301696 4.021596 3.976369 17 H 2.743658 2.809613 2.694844 4.227174 4.432827 18 H 3.468776 3.611543 3.845982 4.688241 4.378632 19 O 2.395818 2.725027 3.333603 2.806112 2.007109 20 O 2.816465 3.379771 3.719426 2.472953 1.236104 21 O 2.373838 2.332358 3.006970 1.386562 2.201141 22 H 3.214094 3.285411 3.781978 1.930039 2.539808 11 12 13 14 15 11 C 0.000000 12 H 1.093408 0.000000 13 H 1.091578 1.772213 0.000000 14 H 1.087716 1.769589 1.760966 0.000000 15 C 4.891572 5.297592 5.791198 4.736264 0.000000 16 H 5.277407 5.662020 6.114277 5.325710 1.089256 17 H 5.089007 5.289676 6.091336 4.904460 1.089862 18 H 5.652142 6.154732 6.501608 5.352468 1.089153 19 O 3.927097 4.732251 4.486332 3.856323 2.330635 20 O 3.285930 4.280496 3.565972 3.208929 3.587573 21 O 2.428247 2.733473 2.704053 3.355056 4.630767 22 H 2.488163 2.819091 2.361393 3.500253 5.504284 16 17 18 19 20 16 H 0.000000 17 H 1.769883 0.000000 18 H 1.770525 1.769136 0.000000 19 O 2.527945 3.292509 2.625783 0.000000 20 O 3.855732 4.426148 3.886678 1.385189 0.000000 21 O 4.483863 5.008391 5.541571 3.610884 3.351385 22 H 5.390194 5.909446 6.368159 4.241478 3.696966 21 22 21 O 0.000000 22 H 0.958721 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 1.446900 1.349777 -0.629576 2 1 0 1.524851 1.390676 -1.716278 3 1 0 0.667395 2.033518 -0.305325 4 1 0 2.389088 1.689423 -0.200774 5 6 0 1.164620 -0.079413 -0.184050 6 6 0 -0.150329 -0.653826 -0.767219 7 1 0 -0.128074 -1.735473 -0.643861 8 1 0 -0.183284 -0.437621 -1.838870 9 6 0 -1.408549 -0.152832 -0.090628 10 1 0 -0.872497 0.314389 1.002120 11 6 0 -2.127587 1.015366 -0.721162 12 1 0 -2.550356 0.718377 -1.684803 13 1 0 -2.939196 1.370803 -0.083590 14 1 0 -1.445571 1.846526 -0.885944 15 6 0 2.328851 -0.992510 -0.531250 16 1 0 2.169903 -1.987812 -0.118227 17 1 0 2.425113 -1.076146 -1.613627 18 1 0 3.258920 -0.591870 -0.130358 19 8 0 1.060801 -0.168542 1.242161 20 8 0 0.077988 0.696892 1.693657 21 8 0 -2.235827 -1.223224 0.213388 22 1 0 -3.063428 -0.895166 0.569196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3481376 1.1335223 1.1207340 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 518.0164216418 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 = 518.0013360202 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts05.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 = 0.7579 S= 0.5039 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) = -462.013352443 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.89068358D+02 **** Warning!!: The largest beta MO coefficient is 0.89262884D+02 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= 9.10D+01 3.73D+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= 1.00D+01 3.37D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.78D-01 1.02D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.30D-03 1.05D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.80D-05 8.50D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.20D-06 7.89D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-08 9.10D-06. 47 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.96D-10 8.40D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.75D-12 7.78D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.03D-14 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 516 with 69 vectors. Isotropic polarizability for W= 0.000000 96.71 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 -- -19.30861 -19.29329 -19.28563 -10.36233 -10.35520 Alpha occ. eigenvalues -- -10.29627 -10.29487 -10.28065 -10.27698 -1.23470 Alpha occ. eigenvalues -- -1.16641 -0.98817 -0.91102 -0.85796 -0.81223 Alpha occ. eigenvalues -- -0.79604 -0.71181 -0.68399 -0.61672 -0.59211 Alpha occ. eigenvalues -- -0.57740 -0.56483 -0.53948 -0.53072 -0.52078 Alpha occ. eigenvalues -- -0.50114 -0.48415 -0.48050 -0.47311 -0.46439 Alpha occ. eigenvalues -- -0.45976 -0.44268 -0.42860 -0.41472 -0.39460 Alpha occ. eigenvalues -- -0.33712 -0.28607 Alpha virt. eigenvalues -- 0.02509 0.03207 0.03839 0.04044 0.05049 Alpha virt. eigenvalues -- 0.05360 0.05517 0.06031 0.06559 0.07481 Alpha virt. eigenvalues -- 0.07862 0.08150 0.08959 0.09622 0.10317 Alpha virt. eigenvalues -- 0.11090 0.11984 0.12064 0.12394 0.12803 Alpha virt. eigenvalues -- 0.12934 0.13219 0.13634 0.14063 0.14298 Alpha virt. eigenvalues -- 0.14670 0.14736 0.15753 0.15934 0.16303 Alpha virt. eigenvalues -- 0.16575 0.17173 0.17850 0.18450 0.19017 Alpha virt. eigenvalues -- 0.19890 0.20071 0.20773 0.21497 0.21987 Alpha virt. eigenvalues -- 0.22420 0.23082 0.23526 0.23640 0.24002 Alpha virt. eigenvalues -- 0.24428 0.25059 0.25395 0.26629 0.27156 Alpha virt. eigenvalues -- 0.27391 0.27484 0.27919 0.28051 0.28366 Alpha virt. eigenvalues -- 0.29349 0.29997 0.30589 0.30836 0.31459 Alpha virt. eigenvalues -- 0.32043 0.32450 0.32776 0.33251 0.33573 Alpha virt. eigenvalues -- 0.33874 0.34622 0.35222 0.35962 0.36680 Alpha virt. eigenvalues -- 0.36836 0.37431 0.37799 0.38275 0.38348 Alpha virt. eigenvalues -- 0.38998 0.39307 0.39597 0.39885 0.40204 Alpha virt. eigenvalues -- 0.40370 0.40693 0.41529 0.42067 0.42471 Alpha virt. eigenvalues -- 0.42587 0.42889 0.43742 0.43929 0.44183 Alpha virt. eigenvalues -- 0.44681 0.45381 0.46058 0.46166 0.46733 Alpha virt. eigenvalues -- 0.46970 0.47857 0.47965 0.48369 0.48946 Alpha virt. eigenvalues -- 0.49647 0.50513 0.50827 0.51232 0.51817 Alpha virt. eigenvalues -- 0.52397 0.52994 0.53253 0.53926 0.54353 Alpha virt. eigenvalues -- 0.54822 0.54960 0.55618 0.56127 0.56710 Alpha virt. eigenvalues -- 0.57114 0.57464 0.58047 0.59180 0.59941 Alpha virt. eigenvalues -- 0.60293 0.61008 0.61562 0.62049 0.62312 Alpha virt. eigenvalues -- 0.62761 0.63032 0.63955 0.64395 0.65186 Alpha virt. eigenvalues -- 0.65378 0.65638 0.67019 0.67930 0.68315 Alpha virt. eigenvalues -- 0.69134 0.69465 0.70567 0.71279 0.72128 Alpha virt. eigenvalues -- 0.73114 0.73700 0.73856 0.74445 0.75606 Alpha virt. eigenvalues -- 0.75879 0.76472 0.77072 0.78037 0.78570 Alpha virt. eigenvalues -- 0.79390 0.79808 0.80509 0.81411 0.81606 Alpha virt. eigenvalues -- 0.82354 0.82844 0.83254 0.83523 0.85210 Alpha virt. eigenvalues -- 0.85693 0.86022 0.86622 0.86865 0.87722 Alpha virt. eigenvalues -- 0.87932 0.88978 0.89566 0.90117 0.91081 Alpha virt. eigenvalues -- 0.91790 0.91821 0.92138 0.92244 0.93200 Alpha virt. eigenvalues -- 0.94183 0.94743 0.94861 0.95324 0.96044 Alpha virt. eigenvalues -- 0.96185 0.96794 0.97440 0.98126 0.98444 Alpha virt. eigenvalues -- 0.99508 0.99874 1.00869 1.01405 1.02620 Alpha virt. eigenvalues -- 1.03298 1.03456 1.04333 1.04871 1.05432 Alpha virt. eigenvalues -- 1.06101 1.06516 1.07213 1.07930 1.09192 Alpha virt. eigenvalues -- 1.09336 1.09785 1.10352 1.10869 1.11760 Alpha virt. eigenvalues -- 1.12370 1.13021 1.13771 1.14982 1.15377 Alpha virt. eigenvalues -- 1.15929 1.16779 1.17055 1.17241 1.17929 Alpha virt. eigenvalues -- 1.19193 1.19482 1.19748 1.21166 1.21625 Alpha virt. eigenvalues -- 1.22353 1.22812 1.23453 1.23982 1.25472 Alpha virt. eigenvalues -- 1.25646 1.27240 1.27570 1.28402 1.29598 Alpha virt. eigenvalues -- 1.30243 1.30706 1.31684 1.32288 1.33431 Alpha virt. eigenvalues -- 1.33729 1.34798 1.35598 1.36189 1.36413 Alpha virt. eigenvalues -- 1.37377 1.38962 1.39548 1.39716 1.40390 Alpha virt. eigenvalues -- 1.40672 1.41568 1.42356 1.43519 1.43936 Alpha virt. eigenvalues -- 1.44516 1.45360 1.45787 1.46937 1.47582 Alpha virt. eigenvalues -- 1.48396 1.49585 1.50151 1.50486 1.51266 Alpha virt. eigenvalues -- 1.51614 1.52360 1.53272 1.53907 1.55288 Alpha virt. eigenvalues -- 1.55866 1.56589 1.56866 1.57291 1.57700 Alpha virt. eigenvalues -- 1.59058 1.59917 1.60302 1.61141 1.61913 Alpha virt. eigenvalues -- 1.62718 1.62757 1.63254 1.63923 1.64718 Alpha virt. eigenvalues -- 1.64943 1.65671 1.65785 1.66820 1.67387 Alpha virt. eigenvalues -- 1.67599 1.68219 1.68744 1.69483 1.70239 Alpha virt. eigenvalues -- 1.71085 1.71343 1.71835 1.73243 1.73565 Alpha virt. eigenvalues -- 1.74656 1.76115 1.77179 1.78072 1.78402 Alpha virt. eigenvalues -- 1.78859 1.79245 1.80165 1.80636 1.81824 Alpha virt. eigenvalues -- 1.82852 1.83629 1.83913 1.84742 1.85094 Alpha virt. eigenvalues -- 1.86209 1.86598 1.87801 1.88711 1.89244 Alpha virt. eigenvalues -- 1.90082 1.90351 1.92496 1.93088 1.94727 Alpha virt. eigenvalues -- 1.95687 1.96125 1.96506 1.97514 1.98648 Alpha virt. eigenvalues -- 1.98890 1.99496 2.00559 2.01871 2.03160 Alpha virt. eigenvalues -- 2.03790 2.05457 2.05974 2.07510 2.08558 Alpha virt. eigenvalues -- 2.09191 2.09841 2.11204 2.11512 2.12778 Alpha virt. eigenvalues -- 2.13039 2.14343 2.15558 2.15761 2.17096 Alpha virt. eigenvalues -- 2.17961 2.18883 2.19995 2.22206 2.22969 Alpha virt. eigenvalues -- 2.24065 2.24280 2.25308 2.26057 2.27109 Alpha virt. eigenvalues -- 2.29149 2.30062 2.31008 2.31689 2.33685 Alpha virt. eigenvalues -- 2.35211 2.36424 2.36836 2.38196 2.39737 Alpha virt. eigenvalues -- 2.40554 2.41901 2.43499 2.44153 2.44940 Alpha virt. eigenvalues -- 2.46137 2.46713 2.47629 2.49865 2.51437 Alpha virt. eigenvalues -- 2.53994 2.57158 2.58480 2.59441 2.60403 Alpha virt. eigenvalues -- 2.62970 2.64461 2.65951 2.67160 2.70564 Alpha virt. eigenvalues -- 2.71241 2.75025 2.75657 2.77348 2.78068 Alpha virt. eigenvalues -- 2.78386 2.81129 2.81715 2.85817 2.87328 Alpha virt. eigenvalues -- 2.89506 2.90462 2.91201 2.93050 2.95738 Alpha virt. eigenvalues -- 2.98039 2.99846 3.01485 3.03919 3.04464 Alpha virt. eigenvalues -- 3.05007 3.08293 3.09949 3.11204 3.12247 Alpha virt. eigenvalues -- 3.13183 3.15449 3.18322 3.21389 3.22903 Alpha virt. eigenvalues -- 3.26009 3.26845 3.29337 3.30478 3.32583 Alpha virt. eigenvalues -- 3.33684 3.34215 3.35526 3.37155 3.37889 Alpha virt. eigenvalues -- 3.39800 3.41967 3.43563 3.44451 3.45225 Alpha virt. eigenvalues -- 3.46035 3.47675 3.48323 3.49584 3.50832 Alpha virt. eigenvalues -- 3.52796 3.53563 3.53786 3.55165 3.55308 Alpha virt. eigenvalues -- 3.56475 3.57693 3.58679 3.60515 3.60595 Alpha virt. eigenvalues -- 3.61859 3.62406 3.63906 3.65077 3.65591 Alpha virt. eigenvalues -- 3.66001 3.67294 3.68175 3.68881 3.69786 Alpha virt. eigenvalues -- 3.70454 3.71507 3.72287 3.73889 3.75237 Alpha virt. eigenvalues -- 3.76443 3.77098 3.78547 3.80910 3.82045 Alpha virt. eigenvalues -- 3.82879 3.83249 3.84428 3.85517 3.86365 Alpha virt. eigenvalues -- 3.87281 3.89620 3.91411 3.93605 3.93805 Alpha virt. eigenvalues -- 3.95118 3.95864 3.96983 3.97039 3.98586 Alpha virt. eigenvalues -- 3.99370 4.00250 4.01037 4.01663 4.02949 Alpha virt. eigenvalues -- 4.04647 4.04999 4.05760 4.07558 4.08533 Alpha virt. eigenvalues -- 4.09879 4.10730 4.13030 4.13878 4.15975 Alpha virt. eigenvalues -- 4.16546 4.17792 4.19102 4.19865 4.20537 Alpha virt. eigenvalues -- 4.21087 4.22990 4.23958 4.26081 4.27643 Alpha virt. eigenvalues -- 4.29523 4.29631 4.31528 4.33600 4.34496 Alpha virt. eigenvalues -- 4.36095 4.37784 4.38183 4.39631 4.40451 Alpha virt. eigenvalues -- 4.42662 4.43826 4.45599 4.46767 4.48607 Alpha virt. eigenvalues -- 4.49597 4.51436 4.53893 4.55588 4.57393 Alpha virt. eigenvalues -- 4.58316 4.58547 4.59060 4.60894 4.62042 Alpha virt. eigenvalues -- 4.62924 4.64641 4.66175 4.67641 4.68647 Alpha virt. eigenvalues -- 4.69208 4.71032 4.71550 4.72334 4.73365 Alpha virt. eigenvalues -- 4.73887 4.76267 4.77899 4.80981 4.81472 Alpha virt. eigenvalues -- 4.83414 4.84014 4.84788 4.86554 4.88017 Alpha virt. eigenvalues -- 4.90304 4.91915 4.92321 4.93657 4.96721 Alpha virt. eigenvalues -- 4.97824 4.99832 5.00845 5.02097 5.02719 Alpha virt. eigenvalues -- 5.04811 5.05923 5.06929 5.08169 5.08533 Alpha virt. eigenvalues -- 5.10688 5.12600 5.14343 5.15379 5.16782 Alpha virt. eigenvalues -- 5.17252 5.17796 5.20651 5.21976 5.24004 Alpha virt. eigenvalues -- 5.25867 5.28137 5.28345 5.29103 5.30078 Alpha virt. eigenvalues -- 5.31608 5.34996 5.36141 5.36622 5.37689 Alpha virt. eigenvalues -- 5.40582 5.41601 5.43238 5.45035 5.46181 Alpha virt. eigenvalues -- 5.48270 5.50464 5.51421 5.52752 5.54324 Alpha virt. eigenvalues -- 5.56932 5.59358 5.60587 5.62482 5.65646 Alpha virt. eigenvalues -- 5.67496 5.73303 5.74085 5.78258 5.80710 Alpha virt. eigenvalues -- 5.83733 5.85490 5.86255 5.87818 5.92098 Alpha virt. eigenvalues -- 5.93549 5.94659 5.96868 5.99192 6.00029 Alpha virt. eigenvalues -- 6.03982 6.07188 6.08492 6.08876 6.11323 Alpha virt. eigenvalues -- 6.12747 6.26532 6.35478 6.37048 6.41577 Alpha virt. eigenvalues -- 6.46961 6.51072 6.54274 6.57384 6.58741 Alpha virt. eigenvalues -- 6.59613 6.60861 6.62117 6.63741 6.64293 Alpha virt. eigenvalues -- 6.69888 6.71788 6.74849 6.75713 6.79704 Alpha virt. eigenvalues -- 6.80038 6.86815 6.91509 6.97534 7.02494 Alpha virt. eigenvalues -- 7.05096 7.09006 7.10172 7.14470 7.16223 Alpha virt. eigenvalues -- 7.17062 7.20073 7.21113 7.25652 7.32897 Alpha virt. eigenvalues -- 7.42131 7.45912 7.49719 7.56212 7.60970 Alpha virt. eigenvalues -- 7.68284 7.83290 7.91822 8.02517 8.10556 Alpha virt. eigenvalues -- 8.29176 8.51515 14.54545 15.88800 16.34043 Alpha virt. eigenvalues -- 17.51270 17.73864 18.13471 18.68028 19.03538 Alpha virt. eigenvalues -- 19.77968 Beta occ. eigenvalues -- -19.30653 -19.28312 -19.28188 -10.35572 -10.35497 Beta occ. eigenvalues -- -10.29618 -10.29482 -10.28068 -10.27695 -1.22104 Beta occ. eigenvalues -- -1.15898 -0.97214 -0.90152 -0.85121 -0.81048 Beta occ. eigenvalues -- -0.79557 -0.70339 -0.67038 -0.60611 -0.58568 Beta occ. eigenvalues -- -0.56984 -0.56068 -0.53568 -0.52474 -0.51079 Beta occ. eigenvalues -- -0.49236 -0.48053 -0.47118 -0.46334 -0.45908 Beta occ. eigenvalues -- -0.45382 -0.43279 -0.42048 -0.40999 -0.37045 Beta occ. eigenvalues -- -0.31865 Beta virt. eigenvalues -- -0.02975 0.02771 0.03321 0.03940 0.04379 Beta virt. eigenvalues -- 0.05140 0.05586 0.05624 0.06281 0.06752 Beta virt. eigenvalues -- 0.07529 0.08040 0.08304 0.09132 0.09742 Beta virt. eigenvalues -- 0.10467 0.11201 0.12103 0.12329 0.12503 Beta virt. eigenvalues -- 0.12940 0.13063 0.13394 0.13822 0.14163 Beta virt. eigenvalues -- 0.14486 0.14788 0.14951 0.16046 0.16105 Beta virt. eigenvalues -- 0.16464 0.16649 0.17332 0.18024 0.18662 Beta virt. eigenvalues -- 0.19273 0.20029 0.20336 0.20956 0.21694 Beta virt. eigenvalues -- 0.22293 0.22617 0.23312 0.23691 0.23805 Beta virt. eigenvalues -- 0.24203 0.24665 0.25304 0.25511 0.26773 Beta virt. eigenvalues -- 0.27280 0.27587 0.27681 0.28076 0.28369 Beta virt. eigenvalues -- 0.28564 0.29471 0.30104 0.30808 0.30986 Beta virt. eigenvalues -- 0.31679 0.32227 0.32540 0.32886 0.33391 Beta virt. eigenvalues -- 0.33686 0.33960 0.34799 0.35368 0.36181 Beta virt. eigenvalues -- 0.36922 0.37020 0.37578 0.37997 0.38380 Beta virt. eigenvalues -- 0.38477 0.39201 0.39533 0.39907 0.39990 Beta virt. eigenvalues -- 0.40340 0.40489 0.40912 0.41674 0.42238 Beta virt. eigenvalues -- 0.42587 0.42745 0.43085 0.43831 0.44209 Beta virt. eigenvalues -- 0.44366 0.44789 0.45568 0.46200 0.46339 Beta virt. eigenvalues -- 0.46821 0.47227 0.47935 0.48156 0.48497 Beta virt. eigenvalues -- 0.49100 0.49739 0.50799 0.51044 0.51449 Beta virt. eigenvalues -- 0.51953 0.52459 0.53103 0.53484 0.54041 Beta virt. eigenvalues -- 0.54435 0.54891 0.55120 0.55719 0.56252 Beta virt. eigenvalues -- 0.56878 0.57158 0.57697 0.58158 0.59286 Beta virt. eigenvalues -- 0.60107 0.60461 0.61144 0.61773 0.62129 Beta virt. eigenvalues -- 0.62360 0.63103 0.63223 0.64036 0.64503 Beta virt. eigenvalues -- 0.65312 0.65446 0.65706 0.67136 0.68072 Beta virt. eigenvalues -- 0.68397 0.69230 0.69635 0.70679 0.71347 Beta virt. eigenvalues -- 0.72187 0.73144 0.73766 0.73931 0.74502 Beta virt. eigenvalues -- 0.75714 0.75964 0.76625 0.77143 0.78247 Beta virt. eigenvalues -- 0.78669 0.79496 0.79931 0.80562 0.81513 Beta virt. eigenvalues -- 0.81693 0.82440 0.82912 0.83317 0.83652 Beta virt. eigenvalues -- 0.85261 0.85760 0.86137 0.86691 0.86941 Beta virt. eigenvalues -- 0.87829 0.88000 0.89024 0.89763 0.90218 Beta virt. eigenvalues -- 0.91181 0.91848 0.91942 0.92216 0.92293 Beta virt. eigenvalues -- 0.93287 0.94315 0.94822 0.94981 0.95428 Beta virt. eigenvalues -- 0.96196 0.96248 0.96882 0.97471 0.98276 Beta virt. eigenvalues -- 0.98534 0.99648 0.99947 1.00929 1.01547 Beta virt. eigenvalues -- 1.02816 1.03419 1.03548 1.04400 1.04923 Beta virt. eigenvalues -- 1.05552 1.06190 1.06640 1.07284 1.08071 Beta virt. eigenvalues -- 1.09272 1.09425 1.09860 1.10511 1.10961 Beta virt. eigenvalues -- 1.11817 1.12409 1.13186 1.13842 1.15034 Beta virt. eigenvalues -- 1.15465 1.16007 1.16900 1.17173 1.17421 Beta virt. eigenvalues -- 1.18083 1.19256 1.19582 1.19825 1.21229 Beta virt. eigenvalues -- 1.21754 1.22383 1.22884 1.23497 1.24051 Beta virt. eigenvalues -- 1.25550 1.25733 1.27297 1.27637 1.28449 Beta virt. eigenvalues -- 1.29695 1.30323 1.30799 1.31825 1.32431 Beta virt. eigenvalues -- 1.33571 1.33852 1.34949 1.35663 1.36232 Beta virt. eigenvalues -- 1.36529 1.37489 1.39042 1.39652 1.39833 Beta virt. eigenvalues -- 1.40465 1.40733 1.41636 1.42437 1.43628 Beta virt. eigenvalues -- 1.43989 1.44618 1.45508 1.45888 1.47038 Beta virt. eigenvalues -- 1.47690 1.48476 1.49664 1.50235 1.50560 Beta virt. eigenvalues -- 1.51474 1.51692 1.52431 1.53395 1.53985 Beta virt. eigenvalues -- 1.55423 1.55961 1.56686 1.56922 1.57375 Beta virt. eigenvalues -- 1.57806 1.59157 1.60000 1.60399 1.61199 Beta virt. eigenvalues -- 1.62039 1.62812 1.62899 1.63325 1.64103 Beta virt. eigenvalues -- 1.64817 1.65052 1.65734 1.65885 1.66925 Beta virt. eigenvalues -- 1.67484 1.67755 1.68384 1.68841 1.69642 Beta virt. eigenvalues -- 1.70309 1.71195 1.71542 1.71989 1.73331 Beta virt. eigenvalues -- 1.73738 1.74783 1.76242 1.77286 1.78277 Beta virt. eigenvalues -- 1.78526 1.78976 1.79369 1.80270 1.80820 Beta virt. eigenvalues -- 1.82070 1.82927 1.83717 1.84098 1.84854 Beta virt. eigenvalues -- 1.85254 1.86427 1.86782 1.87888 1.88875 Beta virt. eigenvalues -- 1.89396 1.90164 1.90461 1.92596 1.93345 Beta virt. eigenvalues -- 1.94885 1.95836 1.96203 1.96645 1.97655 Beta virt. eigenvalues -- 1.98783 1.99034 1.99777 2.00683 2.01954 Beta virt. eigenvalues -- 2.03303 2.03872 2.05589 2.06112 2.07587 Beta virt. eigenvalues -- 2.08654 2.09297 2.09958 2.11328 2.11639 Beta virt. eigenvalues -- 2.12889 2.13153 2.14442 2.15675 2.15975 Beta virt. eigenvalues -- 2.17190 2.18189 2.19019 2.20113 2.22373 Beta virt. eigenvalues -- 2.23194 2.24252 2.24458 2.25436 2.26218 Beta virt. eigenvalues -- 2.27346 2.29358 2.30319 2.31271 2.31837 Beta virt. eigenvalues -- 2.33857 2.35413 2.36583 2.37084 2.38554 Beta virt. eigenvalues -- 2.39903 2.40731 2.42166 2.43840 2.44416 Beta virt. eigenvalues -- 2.45236 2.46487 2.46953 2.47900 2.50101 Beta virt. eigenvalues -- 2.51745 2.54279 2.57495 2.58681 2.59973 Beta virt. eigenvalues -- 2.60710 2.63247 2.64614 2.66313 2.67417 Beta virt. eigenvalues -- 2.70946 2.71619 2.75294 2.75890 2.77755 Beta virt. eigenvalues -- 2.78305 2.78593 2.81444 2.82025 2.86049 Beta virt. eigenvalues -- 2.87589 2.89859 2.90789 2.91389 2.93342 Beta virt. eigenvalues -- 2.96153 2.98297 3.00095 3.01791 3.04207 Beta virt. eigenvalues -- 3.04772 3.05619 3.08622 3.10246 3.11556 Beta virt. eigenvalues -- 3.12546 3.13425 3.15908 3.18463 3.21690 Beta virt. eigenvalues -- 3.23265 3.26313 3.27121 3.29598 3.30613 Beta virt. eigenvalues -- 3.32941 3.33986 3.34407 3.35880 3.37287 Beta virt. eigenvalues -- 3.38090 3.40041 3.42208 3.43873 3.44715 Beta virt. eigenvalues -- 3.45395 3.46171 3.47861 3.48601 3.49761 Beta virt. eigenvalues -- 3.51328 3.52956 3.53738 3.53868 3.55358 Beta virt. eigenvalues -- 3.55487 3.56715 3.57823 3.58815 3.60713 Beta virt. eigenvalues -- 3.61029 3.62091 3.62701 3.64206 3.65213 Beta virt. eigenvalues -- 3.65900 3.66256 3.67596 3.68501 3.69121 Beta virt. eigenvalues -- 3.70113 3.70759 3.71679 3.72426 3.74059 Beta virt. eigenvalues -- 3.75385 3.76596 3.77254 3.78748 3.81161 Beta virt. eigenvalues -- 3.82231 3.83022 3.83489 3.84617 3.85633 Beta virt. eigenvalues -- 3.86659 3.87492 3.89859 3.91594 3.93875 Beta virt. eigenvalues -- 3.94035 3.95256 3.96132 3.97165 3.97641 Beta virt. eigenvalues -- 3.98887 3.99617 4.00519 4.01209 4.01802 Beta virt. eigenvalues -- 4.03246 4.04924 4.05306 4.05984 4.08033 Beta virt. eigenvalues -- 4.08884 4.10043 4.10890 4.13289 4.14177 Beta virt. eigenvalues -- 4.16159 4.16979 4.17944 4.19271 4.20036 Beta virt. eigenvalues -- 4.20685 4.21367 4.23185 4.24159 4.26238 Beta virt. eigenvalues -- 4.27792 4.29703 4.29846 4.31787 4.33913 Beta virt. eigenvalues -- 4.34777 4.36312 4.38078 4.38666 4.39881 Beta virt. eigenvalues -- 4.40608 4.42855 4.44033 4.45754 4.46902 Beta virt. eigenvalues -- 4.48774 4.49777 4.51569 4.54114 4.55722 Beta virt. eigenvalues -- 4.57597 4.58500 4.58746 4.59189 4.61064 Beta virt. eigenvalues -- 4.62181 4.63301 4.64896 4.66304 4.67804 Beta virt. eigenvalues -- 4.68823 4.69583 4.71247 4.71742 4.72506 Beta virt. eigenvalues -- 4.73547 4.74018 4.76394 4.78134 4.81107 Beta virt. eigenvalues -- 4.81662 4.83696 4.84336 4.85067 4.86849 Beta virt. eigenvalues -- 4.88197 4.90508 4.92063 4.92502 4.93850 Beta virt. eigenvalues -- 4.96939 4.98001 4.99945 5.01170 5.02321 Beta virt. eigenvalues -- 5.02885 5.05080 5.06158 5.07086 5.08297 Beta virt. eigenvalues -- 5.08705 5.10854 5.12834 5.14482 5.15527 Beta virt. eigenvalues -- 5.17016 5.17564 5.17920 5.20829 5.22219 Beta virt. eigenvalues -- 5.24179 5.26065 5.28295 5.28633 5.29239 Beta virt. eigenvalues -- 5.30243 5.31696 5.35148 5.36298 5.36877 Beta virt. eigenvalues -- 5.37815 5.40687 5.41724 5.43532 5.45262 Beta virt. eigenvalues -- 5.46394 5.48386 5.50693 5.51559 5.52915 Beta virt. eigenvalues -- 5.54475 5.57142 5.59552 5.60706 5.62635 Beta virt. eigenvalues -- 5.66055 5.67747 5.73717 5.74437 5.78719 Beta virt. eigenvalues -- 5.81306 5.83913 5.85796 5.86674 5.87916 Beta virt. eigenvalues -- 5.92221 5.93704 5.95038 5.96965 5.99357 Beta virt. eigenvalues -- 6.00275 6.04113 6.07282 6.08828 6.09021 Beta virt. eigenvalues -- 6.11536 6.12974 6.27227 6.35819 6.37883 Beta virt. eigenvalues -- 6.42606 6.47466 6.52053 6.54547 6.57752 Beta virt. eigenvalues -- 6.58923 6.59858 6.61241 6.62420 6.64486 Beta virt. eigenvalues -- 6.65090 6.71300 6.72169 6.75302 6.76352 Beta virt. eigenvalues -- 6.80277 6.80557 6.87319 6.93376 6.98228 Beta virt. eigenvalues -- 7.03355 7.05702 7.10491 7.10769 7.15765 Beta virt. eigenvalues -- 7.17155 7.18166 7.20901 7.22287 7.28275 Beta virt. eigenvalues -- 7.33519 7.43886 7.47058 7.50813 7.57692 Beta virt. eigenvalues -- 7.62336 7.69432 7.84268 7.92210 8.04360 Beta virt. eigenvalues -- 8.12439 8.29536 8.52025 14.55951 15.89102 Beta virt. eigenvalues -- 16.34438 17.51549 17.73995 18.13485 18.68190 Beta virt. eigenvalues -- 19.04025 19.78012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.708196 0.325184 0.367619 0.540071 -0.571120 -0.002048 2 H 0.325184 0.386324 -0.011141 -0.005191 0.075138 -0.006561 3 H 0.367619 -0.011141 0.442015 -0.030553 -0.082462 -0.085234 4 H 0.540071 -0.005191 -0.030553 0.443018 -0.130167 0.034796 5 C -0.571120 0.075138 -0.082462 -0.130167 6.683256 -0.610788 6 C -0.002048 -0.006561 -0.085234 0.034796 -0.610788 6.853388 7 H 0.045051 0.007268 -0.001609 0.003168 -0.135976 0.544297 8 H 0.002516 -0.013560 0.003304 0.002638 0.157018 0.080724 9 C -0.082943 0.000993 0.005551 -0.000759 0.086355 -0.331400 10 H -0.023339 -0.000128 -0.007809 0.001984 0.063784 -0.000760 11 C 0.004603 0.002266 -0.011705 0.001739 -0.086003 0.057661 12 H 0.001767 -0.000514 -0.002215 0.000067 -0.027151 0.007757 13 H -0.001202 -0.000073 -0.006521 0.000336 -0.012580 0.008211 14 H 0.021178 -0.002594 -0.004012 0.003767 -0.002430 -0.017098 15 C -0.085879 -0.016483 0.036751 -0.045396 -0.807967 -0.010789 16 H -0.006352 -0.002677 0.002182 -0.004064 -0.102563 -0.044666 17 H 0.000378 -0.001649 0.002534 -0.000843 -0.076176 -0.010455 18 H -0.026722 -0.003196 0.000376 -0.010565 -0.044271 0.007936 19 O 0.142337 -0.009124 0.012372 -0.001767 -0.685765 0.177398 20 O -0.028965 -0.004886 -0.027405 0.008121 -0.033821 0.137220 21 O 0.009379 0.000047 0.002053 -0.000043 0.069190 0.023808 22 H -0.003024 -0.000423 -0.001698 -0.000017 -0.015323 -0.019353 7 8 9 10 11 12 1 C 0.045051 0.002516 -0.082943 -0.023339 0.004603 0.001767 2 H 0.007268 -0.013560 0.000993 -0.000128 0.002266 -0.000514 3 H -0.001609 0.003304 0.005551 -0.007809 -0.011705 -0.002215 4 H 0.003168 0.002638 -0.000759 0.001984 0.001739 0.000067 5 C -0.135976 0.157018 0.086355 0.063784 -0.086003 -0.027151 6 C 0.544297 0.080724 -0.331400 -0.000760 0.057661 0.007757 7 H 0.610420 -0.082744 -0.126956 0.016591 0.008979 0.004195 8 H -0.082744 0.507321 -0.013966 0.015073 -0.027317 -0.022522 9 C -0.126956 -0.013966 6.800789 0.053245 -0.122067 0.000157 10 H 0.016591 0.015073 0.053245 0.679076 -0.138558 -0.019207 11 C 0.008979 -0.027317 -0.122067 -0.138558 6.134920 0.451878 12 H 0.004195 -0.022522 0.000157 -0.019207 0.451878 0.431043 13 H -0.000376 -0.002904 -0.041917 -0.030423 0.463214 0.020721 14 H -0.005125 0.012319 -0.007291 -0.015516 0.302797 -0.041223 15 C -0.111342 -0.004623 -0.040196 -0.019213 0.010229 0.002179 16 H -0.044992 0.007957 0.001485 -0.000407 0.001954 -0.000136 17 H -0.004185 -0.009664 0.015044 -0.001416 -0.000856 0.000423 18 H -0.000577 0.000019 -0.003063 -0.002181 0.000714 0.000073 19 O 0.019735 -0.011988 0.075185 0.045878 0.004850 0.002707 20 O 0.009908 -0.009441 -0.374981 -0.002136 0.036536 -0.003535 21 O 0.040342 0.003401 -0.728528 0.118312 0.000040 -0.012538 22 H -0.013753 -0.003593 0.032296 -0.046330 0.015719 0.019097 13 14 15 16 17 18 1 C -0.001202 0.021178 -0.085879 -0.006352 0.000378 -0.026722 2 H -0.000073 -0.002594 -0.016483 -0.002677 -0.001649 -0.003196 3 H -0.006521 -0.004012 0.036751 0.002182 0.002534 0.000376 4 H 0.000336 0.003767 -0.045396 -0.004064 -0.000843 -0.010565 5 C -0.012580 -0.002430 -0.807967 -0.102563 -0.076176 -0.044271 6 C 0.008211 -0.017098 -0.010789 -0.044666 -0.010455 0.007936 7 H -0.000376 -0.005125 -0.111342 -0.044992 -0.004185 -0.000577 8 H -0.002904 0.012319 -0.004623 0.007957 -0.009664 0.000019 9 C -0.041917 -0.007291 -0.040196 0.001485 0.015044 -0.003063 10 H -0.030423 -0.015516 -0.019213 -0.000407 -0.001416 -0.002181 11 C 0.463214 0.302797 0.010229 0.001954 -0.000856 0.000714 12 H 0.020721 -0.041223 0.002179 -0.000136 0.000423 0.000073 13 H 0.373074 -0.011159 0.000819 0.000018 0.000130 0.000017 14 H -0.011159 0.356129 0.000489 0.000808 -0.000829 0.000307 15 C 0.000819 0.000489 7.113723 0.514641 0.428507 0.429045 16 H 0.000018 0.000808 0.514641 0.410879 -0.005495 0.008429 17 H 0.000130 -0.000829 0.428507 -0.005495 0.393608 -0.015273 18 H 0.000017 0.000307 0.429045 0.008429 -0.015273 0.382341 19 O 0.001685 -0.002431 0.037682 0.021691 0.001187 0.005985 20 O -0.001008 0.020396 -0.001860 -0.004723 0.001101 -0.002162 21 O -0.011928 0.017168 0.001990 0.001136 -0.000720 -0.000005 22 H 0.022095 -0.011780 0.000098 0.000010 -0.000004 0.000015 19 20 21 22 1 C 0.142337 -0.028965 0.009379 -0.003024 2 H -0.009124 -0.004886 0.000047 -0.000423 3 H 0.012372 -0.027405 0.002053 -0.001698 4 H -0.001767 0.008121 -0.000043 -0.000017 5 C -0.685765 -0.033821 0.069190 -0.015323 6 C 0.177398 0.137220 0.023808 -0.019353 7 H 0.019735 0.009908 0.040342 -0.013753 8 H -0.011988 -0.009441 0.003401 -0.003593 9 C 0.075185 -0.374981 -0.728528 0.032296 10 H 0.045878 -0.002136 0.118312 -0.046330 11 C 0.004850 0.036536 0.000040 0.015719 12 H 0.002707 -0.003535 -0.012538 0.019097 13 H 0.001685 -0.001008 -0.011928 0.022095 14 H -0.002431 0.020396 0.017168 -0.011780 15 C 0.037682 -0.001860 0.001990 0.000098 16 H 0.021691 -0.004723 0.001136 0.000010 17 H 0.001187 0.001101 -0.000720 -0.000004 18 H 0.005985 -0.002162 -0.000005 0.000015 19 O 9.087040 -0.282259 -0.011869 0.001370 20 O -0.282259 9.099861 0.031553 -0.005221 21 O -0.011869 0.031553 9.034124 0.133508 22 H 0.001370 -0.005221 0.133508 0.814355 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001206 -0.001075 -0.006172 0.003159 -0.005083 0.021872 2 H -0.001075 -0.000517 0.000395 -0.000558 0.003230 -0.002229 3 H -0.006172 0.000395 0.004000 -0.000912 0.006214 -0.003737 4 H 0.003159 -0.000558 -0.000912 0.001195 -0.005994 0.002177 5 C -0.005083 0.003230 0.006214 -0.005994 0.073951 -0.011099 6 C 0.021872 -0.002229 -0.003737 0.002177 -0.011099 0.038476 7 H -0.000633 -0.000099 -0.000181 0.000094 -0.004588 0.003553 8 H -0.000805 -0.000086 0.000198 -0.000096 0.001788 0.010668 9 C -0.028742 0.001940 0.014964 -0.003717 0.028903 -0.166624 10 H -0.000554 -0.000409 -0.000583 0.000132 -0.002979 0.001700 11 C 0.004140 -0.000240 -0.001704 0.000458 -0.000334 0.015271 12 H -0.001135 0.000086 0.000785 -0.000127 0.001716 -0.002983 13 H 0.000549 0.000013 -0.000317 0.000035 0.000050 0.000079 14 H 0.003342 0.000098 -0.003105 0.000426 -0.004515 0.007922 15 C -0.000438 -0.001187 -0.001975 0.001766 -0.030449 0.014716 16 H 0.000202 -0.000172 -0.000305 0.000260 -0.012431 0.004900 17 H 0.000345 0.000129 0.000308 -0.000275 0.008284 -0.003912 18 H -0.000825 0.000029 -0.000151 0.000139 -0.003075 0.001708 19 O -0.007420 -0.000559 0.000062 0.001871 -0.009935 -0.023990 20 O 0.011979 0.000281 -0.005187 0.000154 -0.004888 0.045696 21 O 0.001635 0.000002 -0.000800 0.000157 -0.000309 0.024619 22 H -0.000006 0.000026 0.000074 -0.000012 0.001020 -0.002214 7 8 9 10 11 12 1 C -0.000633 -0.000805 -0.028742 -0.000554 0.004140 -0.001135 2 H -0.000099 -0.000086 0.001940 -0.000409 -0.000240 0.000086 3 H -0.000181 0.000198 0.014964 -0.000583 -0.001704 0.000785 4 H 0.000094 -0.000096 -0.003717 0.000132 0.000458 -0.000127 5 C -0.004588 0.001788 0.028903 -0.002979 -0.000334 0.001716 6 C 0.003553 0.010668 -0.166624 0.001700 0.015271 -0.002983 7 H -0.004180 -0.001339 0.010850 -0.000384 -0.000478 0.000629 8 H -0.001339 0.010127 -0.007075 0.001370 0.001727 -0.000078 9 C 0.010850 -0.007075 0.979237 0.025910 -0.073534 0.015159 10 H -0.000384 0.001370 0.025910 -0.080465 0.007167 -0.003096 11 C -0.000478 0.001727 -0.073534 0.007167 0.018737 -0.002810 12 H 0.000629 -0.000078 0.015159 -0.003096 -0.002810 0.008320 13 H -0.000199 -0.000093 -0.014804 0.001559 0.007121 -0.001529 14 H -0.000052 -0.000775 -0.028442 0.003472 0.003105 -0.003084 15 C -0.002204 -0.001118 -0.025467 -0.001553 0.001457 -0.000826 16 H 0.000286 -0.000587 -0.007425 0.000192 0.000457 -0.000131 17 H 0.000138 0.000354 0.002493 -0.000323 -0.000150 0.000003 18 H -0.000120 0.000050 -0.000383 -0.000088 -0.000077 -0.000015 19 O 0.001287 -0.000146 0.060241 0.004918 -0.004383 0.000329 20 O -0.000546 -0.000143 -0.193960 -0.049415 0.017612 -0.000969 21 O 0.000135 0.000902 -0.102332 0.002935 0.005061 -0.000685 22 H 0.000630 -0.000077 0.000424 0.002321 0.001487 0.000074 13 14 15 16 17 18 1 C 0.000549 0.003342 -0.000438 0.000202 0.000345 -0.000825 2 H 0.000013 0.000098 -0.001187 -0.000172 0.000129 0.000029 3 H -0.000317 -0.003105 -0.001975 -0.000305 0.000308 -0.000151 4 H 0.000035 0.000426 0.001766 0.000260 -0.000275 0.000139 5 C 0.000050 -0.004515 -0.030449 -0.012431 0.008284 -0.003075 6 C 0.000079 0.007922 0.014716 0.004900 -0.003912 0.001708 7 H -0.000199 -0.000052 -0.002204 0.000286 0.000138 -0.000120 8 H -0.000093 -0.000775 -0.001118 -0.000587 0.000354 0.000050 9 C -0.014804 -0.028442 -0.025467 -0.007425 0.002493 -0.000383 10 H 0.001559 0.003472 -0.001553 0.000192 -0.000323 -0.000088 11 C 0.007121 0.003105 0.001457 0.000457 -0.000150 -0.000077 12 H -0.001529 -0.003084 -0.000826 -0.000131 0.000003 -0.000015 13 H 0.003703 0.003683 0.000127 0.000021 0.000005 0.000002 14 H 0.003683 0.003803 0.001292 0.000226 -0.000066 -0.000027 15 C 0.000127 0.001292 0.024628 0.008265 -0.006258 0.001268 16 H 0.000021 0.000226 0.008265 0.003020 -0.001209 -0.000036 17 H 0.000005 -0.000066 -0.006258 -0.001209 0.001091 -0.000275 18 H 0.000002 -0.000027 0.001268 -0.000036 -0.000275 0.000033 19 O -0.000389 -0.001320 0.000839 0.000122 -0.000499 0.000938 20 O 0.001576 0.006778 0.012137 0.002123 -0.000419 0.000393 21 O 0.000439 0.001658 0.002401 0.000646 -0.000072 0.000014 22 H -0.000112 0.000173 -0.000192 -0.000056 0.000005 0.000000 19 20 21 22 1 C -0.007420 0.011979 0.001635 -0.000006 2 H -0.000559 0.000281 0.000002 0.000026 3 H 0.000062 -0.005187 -0.000800 0.000074 4 H 0.001871 0.000154 0.000157 -0.000012 5 C -0.009935 -0.004888 -0.000309 0.001020 6 C -0.023990 0.045696 0.024619 -0.002214 7 H 0.001287 -0.000546 0.000135 0.000630 8 H -0.000146 -0.000143 0.000902 -0.000077 9 C 0.060241 -0.193960 -0.102332 0.000424 10 H 0.004918 -0.049415 0.002935 0.002321 11 C -0.004383 0.017612 0.005061 0.001487 12 H 0.000329 -0.000969 -0.000685 0.000074 13 H -0.000389 0.001576 0.000439 -0.000112 14 H -0.001320 0.006778 0.001658 0.000173 15 C 0.000839 0.012137 0.002401 -0.000192 16 H 0.000122 0.002123 0.000646 -0.000056 17 H -0.000499 -0.000419 -0.000072 0.000005 18 H 0.000938 0.000393 0.000014 0.000000 19 O 0.110248 -0.054915 -0.007260 0.000184 20 O -0.054915 0.618054 0.018955 -0.000725 21 O -0.007260 0.018955 0.132611 0.006759 22 H 0.000184 -0.000725 0.006759 -0.012387 Mulliken charges and spin densities: 1 2 1 C -1.336686 -0.004456 2 H 0.280979 -0.000899 3 H 0.397606 0.001871 4 H 0.189660 0.000334 5 C 2.289821 0.029479 6 C -0.794043 -0.023434 7 H 0.217679 0.002599 8 H 0.410031 0.014768 9 C 0.802966 0.487616 10 H 0.313481 -0.088173 11 C -1.111596 0.000091 12 H 0.186975 0.009632 13 H 0.229769 0.001522 14 H 0.386129 -0.005405 15 C -1.432406 -0.002771 16 H 0.244882 -0.001632 17 H 0.284654 -0.000303 18 H 0.272757 -0.000497 19 O -0.631899 0.070222 20 O -0.562294 0.424568 21 O -0.720419 0.087469 22 H 0.081956 -0.002603 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.468442 -0.003150 5 C 2.289821 0.029479 6 C -0.166333 -0.006067 9 C 0.802966 0.487616 11 C -0.308722 0.005840 15 C -0.630113 -0.005203 19 O -0.631899 0.070222 20 O -0.248814 0.336396 21 O -0.638464 0.084866 APT charges: 1 1 C -0.028848 2 H 0.001936 3 H 0.009358 4 H -0.002251 5 C 0.448153 6 C -0.136664 7 H 0.000638 8 H 0.014762 9 C 0.834124 10 H -0.256658 11 C -0.033161 12 H -0.028895 13 H -0.010085 14 H 0.021903 15 C 0.025365 16 H 0.003160 17 H 0.000220 18 H -0.000979 19 O -0.455466 20 O 0.077441 21 O -0.767873 22 H 0.283818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019805 5 C 0.448153 6 C -0.121263 9 C 0.834124 11 C -0.050237 15 C 0.027767 19 O -0.455466 20 O -0.179217 21 O -0.484056 Electronic spatial extent (au): = 1287.3248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4606 Y= 0.6704 Z= -3.0476 Tot= 3.4454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5598 YY= -58.1782 ZZ= -60.6581 XY= -2.5283 XZ= -3.7170 YZ= -0.9930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9056 YY= -2.7128 ZZ= -5.1928 XY= -2.5283 XZ= -3.7170 YZ= -0.9930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0150 YYY= -0.6798 ZZZ= -1.9248 XYY= 3.1336 XXY= 1.9821 XXZ= 10.5749 XZZ= -6.0257 YZZ= -2.9776 YYZ= 2.5493 XYZ= 1.7937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -855.9810 YYYY= -368.3118 ZZZZ= -336.8216 XXXY= 19.8171 XXXZ= -25.1997 YYYX= -1.9862 YYYZ= 1.5165 ZZZX= -2.7516 ZZZY= -1.4906 XXYY= -229.5647 XXZZ= -212.6697 YYZZ= -120.8836 XXYZ= -2.5422 YYXZ= -0.1815 ZZXY= 3.8994 N-N= 5.180013360202D+02 E-N=-2.116359815049D+03 KE= 4.593034522276D+02 Exact polarizability: 117.465 1.865 85.585 6.323 2.845 87.067 Approx polarizability: 110.806 1.631 94.266 5.740 5.334 100.183 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00016 -0.18185 -0.06489 -0.06066 2 H(1) -0.00014 -0.63114 -0.22521 -0.21053 3 H(1) -0.00006 -0.26038 -0.09291 -0.08685 4 H(1) 0.00020 0.91543 0.32665 0.30535 5 C(13) -0.00221 -2.48370 -0.88625 -0.82847 6 C(13) 0.01345 15.12068 5.39543 5.04371 7 H(1) -0.00004 -0.18838 -0.06722 -0.06284 8 H(1) 0.01224 54.73116 19.52944 18.25635 9 C(13) 0.09188 103.29077 36.85672 34.45409 10 H(1) -0.01489 -66.57387 -23.75521 -22.20665 11 C(13) 0.00861 9.67392 3.45190 3.22687 12 H(1) 0.00968 43.28643 15.44567 14.43880 13 H(1) 0.00234 10.46312 3.73350 3.49012 14 H(1) 0.00014 0.64124 0.22881 0.21390 15 C(13) -0.00184 -2.06317 -0.73619 -0.68820 16 H(1) -0.00001 -0.05177 -0.01847 -0.01727 17 H(1) -0.00020 -0.91564 -0.32672 -0.30543 18 H(1) -0.00006 -0.27289 -0.09737 -0.09103 19 O(17) 0.01882 -11.40658 -4.07015 -3.80483 20 O(17) 0.04700 -28.49422 -10.16744 -9.50465 21 O(17) 0.01098 -6.65314 -2.37401 -2.21925 22 H(1) -0.00106 -4.73245 -1.68866 -1.57858 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001558 0.000667 0.000891 2 Atom -0.000055 -0.001460 0.001515 3 Atom -0.002581 0.001464 0.001117 4 Atom 0.002056 -0.001371 -0.000685 5 Atom 0.011338 -0.018512 0.007174 6 Atom -0.009396 -0.007186 0.016582 7 Atom -0.001925 0.003842 -0.001917 8 Atom -0.002477 -0.003450 0.005927 9 Atom -0.228073 -0.228520 0.456593 10 Atom 0.021181 -0.073474 0.052292 11 Atom -0.004764 0.004292 0.000472 12 Atom -0.001694 -0.001186 0.002880 13 Atom 0.004960 0.001276 -0.006236 14 Atom -0.006537 0.007136 -0.000599 15 Atom 0.001359 -0.001627 0.000268 16 Atom 0.001107 0.000372 -0.001479 17 Atom 0.001399 -0.001473 0.000074 18 Atom 0.002991 -0.001969 -0.001022 19 Atom 0.221068 -0.094611 -0.126457 20 Atom 0.541581 -0.422495 -0.119086 21 Atom -0.101324 -0.192347 0.293672 22 Atom 0.023949 -0.014124 -0.009826 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004333 -0.004293 -0.005014 2 Atom 0.001925 -0.002401 -0.001650 3 Atom 0.004475 -0.002288 -0.005765 4 Atom 0.002978 -0.002709 -0.001825 5 Atom 0.008069 0.016158 0.012495 6 Atom -0.000906 -0.002614 0.020199 7 Atom -0.005386 -0.002172 0.006092 8 Atom -0.001339 -0.004589 0.000713 9 Atom 0.067986 0.228931 0.237991 10 Atom 0.063611 0.137676 0.079037 11 Atom -0.016679 0.014368 -0.020012 12 Atom -0.002552 0.006005 -0.002890 13 Atom -0.009542 0.002244 -0.000304 14 Atom -0.000780 0.002462 -0.007607 15 Atom -0.001688 -0.002162 0.001999 16 Atom -0.003124 -0.001173 0.001817 17 Atom -0.001210 -0.002022 0.001120 18 Atom -0.001433 -0.002031 0.000674 19 Atom 0.293257 0.181352 0.095030 20 Atom 0.908234 1.149759 0.687820 21 Atom 0.084189 0.268347 0.188797 22 Atom -0.001906 -0.006586 0.003988 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -0.673 -0.240 -0.224 0.8658 -0.4186 0.2740 1 C(13) Bbb -0.0042 -0.567 -0.202 -0.189 0.0921 0.6716 0.7351 Bcc 0.0092 1.240 0.442 0.414 -0.4918 -0.6113 0.6201 Baa -0.0028 -1.498 -0.534 -0.500 -0.5794 0.8150 -0.0106 2 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.5830 0.4235 0.6933 Bcc 0.0043 2.304 0.822 0.769 -0.5696 -0.3955 0.7206 Baa -0.0059 -3.145 -1.122 -1.049 0.6714 -0.6648 -0.3275 3 H(1) Bbb -0.0032 -1.693 -0.604 -0.565 0.6329 0.2845 0.7200 Bcc 0.0091 4.838 1.726 1.614 0.3855 0.6907 -0.6118 Baa -0.0031 -1.679 -0.599 -0.560 -0.3888 0.8914 0.2331 4 H(1) Bbb -0.0024 -1.254 -0.448 -0.418 0.5216 0.0044 0.8532 Bcc 0.0055 2.933 1.047 0.978 0.7595 0.4533 -0.4666 Baa -0.0237 -3.175 -1.133 -1.059 -0.0536 0.9349 -0.3507 5 C(13) Bbb -0.0062 -0.827 -0.295 -0.276 0.7137 -0.2098 -0.6683 Bcc 0.0298 4.002 1.428 1.335 0.6984 0.2862 0.6560 Baa -0.0188 -2.518 -0.899 -0.840 -0.0554 0.8651 -0.4985 6 C(13) Bbb -0.0096 -1.283 -0.458 -0.428 0.9959 0.0838 0.0348 Bcc 0.0283 3.802 1.356 1.268 -0.0719 0.4945 0.8662 Baa -0.0063 -3.366 -1.201 -1.123 -0.4464 -0.6226 0.6427 7 H(1) Bbb -0.0041 -2.167 -0.773 -0.723 0.7885 0.0660 0.6115 Bcc 0.0104 5.533 1.974 1.846 -0.4231 0.7798 0.4614 Baa -0.0051 -2.709 -0.967 -0.904 0.7969 0.5253 0.2983 8 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 -0.4456 0.8446 -0.2967 Bcc 0.0081 4.307 1.537 1.437 -0.4078 0.1035 0.9072 Baa -0.3046 -40.875 -14.585 -13.634 0.3917 0.8381 -0.3798 9 C(13) Bbb -0.2954 -39.640 -14.145 -13.223 0.8774 -0.4645 -0.1201 Bcc 0.6000 80.515 28.730 26.857 0.2771 0.2862 0.9172 Baa -0.1119 -59.713 -21.307 -19.918 0.1275 0.8477 -0.5149 10 H(1) Bbb -0.0994 -53.050 -18.930 -17.696 0.7714 -0.4111 -0.4858 Bcc 0.2113 112.763 40.237 37.614 0.6235 0.3352 0.7063 Baa -0.0180 -2.415 -0.862 -0.805 0.4105 0.7599 0.5041 11 C(13) Bbb -0.0168 -2.248 -0.802 -0.750 0.7711 0.0058 -0.6366 Bcc 0.0347 4.662 1.664 1.555 -0.4867 0.6501 -0.5836 Baa -0.0059 -3.144 -1.122 -1.049 0.8376 0.1280 -0.5311 12 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.0978 0.9214 0.3762 Bcc 0.0085 4.551 1.624 1.518 0.5375 -0.3670 0.7592 Baa -0.0077 -4.112 -1.467 -1.371 -0.5151 -0.5243 0.6781 13 H(1) Bbb -0.0053 -2.840 -1.013 -0.947 0.3740 0.5743 0.7282 Bcc 0.0130 6.952 2.481 2.319 0.7712 -0.6287 0.0997 Baa -0.0078 -4.184 -1.493 -1.396 0.8331 -0.2153 -0.5094 14 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.5429 0.4943 0.6789 Bcc 0.0120 6.408 2.286 2.137 -0.1056 0.8422 -0.5287 Baa -0.0029 -0.392 -0.140 -0.131 0.1033 0.8727 -0.4771 15 C(13) Bbb -0.0013 -0.169 -0.060 -0.057 0.7104 0.2710 0.6495 Bcc 0.0042 0.561 0.200 0.187 0.6962 -0.4060 -0.5920 Baa -0.0029 -1.526 -0.544 -0.509 0.3738 0.7021 -0.6061 16 H(1) Bbb -0.0017 -0.931 -0.332 -0.311 0.6218 0.2952 0.7254 Bcc 0.0046 2.457 0.877 0.819 0.6882 -0.6480 -0.3262 Baa -0.0021 -1.106 -0.395 -0.369 0.0905 0.9154 -0.3924 17 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.6436 0.2469 0.7244 Bcc 0.0034 1.821 0.650 0.607 0.7600 -0.3181 -0.5668 Baa -0.0024 -1.270 -0.453 -0.424 0.1755 0.9609 -0.2141 18 H(1) Bbb -0.0019 -0.994 -0.355 -0.331 0.4143 0.1252 0.9015 Bcc 0.0042 2.264 0.808 0.755 0.8931 -0.2469 -0.3762 Baa -0.2714 19.638 7.007 6.550 -0.5436 0.8280 0.1373 19 O(17) Bbb -0.1953 14.135 5.044 4.715 -0.2038 -0.2890 0.9354 Bcc 0.4667 -33.772 -12.051 -11.265 0.8142 0.4805 0.3259 Baa -0.9855 71.308 25.444 23.786 -0.5386 -0.1451 0.8300 20 O(17) Bbb -0.9683 70.064 25.001 23.371 -0.4376 0.8900 -0.1284 Bcc 1.9538 -141.372 -50.445 -47.157 0.7200 0.4323 0.5428 Baa -0.2589 18.735 6.685 6.249 0.2409 0.8766 -0.4165 21 O(17) Bbb -0.2328 16.844 6.010 5.619 0.8709 -0.3847 -0.3059 Bcc 0.4917 -35.579 -12.695 -11.868 0.4284 0.2890 0.8561 Baa -0.0166 -8.852 -3.158 -2.953 -0.0486 0.8390 -0.5420 22 H(1) Bbb -0.0088 -4.681 -1.670 -1.561 0.1962 0.5401 0.8184 Bcc 0.0254 13.532 4.829 4.514 0.9794 -0.0666 -0.1908 --------------------------------------------------------------------------------- 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 ----1798.6500 -9.8849 -8.2040 -0.0014 0.0002 0.0005 Low frequencies --- 5.9443 85.0817 109.4717 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.9600925 8.1730565 25.3952663 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 -- -1798.6498 85.0696 109.4686 Red. masses -- 1.1246 2.5998 3.3884 Frc consts -- 2.1437 0.0111 0.0239 IR Inten -- 1386.7035 0.3396 2.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.01 0.06 0.09 -0.04 -0.11 2 1 0.00 0.00 0.00 0.44 -0.03 0.08 0.08 -0.12 -0.11 3 1 0.00 0.00 0.00 0.05 0.01 -0.18 0.13 0.03 -0.15 4 1 0.00 0.00 0.00 0.02 -0.01 0.31 0.11 -0.06 -0.15 5 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 6 6 0.00 0.00 0.01 -0.01 0.14 -0.11 0.00 0.02 0.00 7 1 0.00 0.00 0.00 -0.04 0.11 -0.32 0.02 0.02 -0.06 8 1 -0.02 0.01 0.00 0.01 0.34 -0.07 -0.03 0.08 0.01 9 6 -0.03 -0.03 -0.05 0.00 0.04 -0.02 -0.02 -0.07 0.04 10 1 0.69 0.32 0.64 0.00 0.10 -0.06 -0.05 -0.15 0.08 11 6 0.00 0.00 0.01 -0.16 -0.05 0.00 0.00 0.06 0.26 12 1 0.00 -0.01 0.00 -0.19 -0.10 0.03 0.08 0.29 0.15 13 1 -0.01 0.01 0.00 -0.16 -0.12 0.05 -0.05 -0.12 0.29 14 1 0.00 0.00 0.00 -0.25 0.02 -0.05 -0.01 0.12 0.52 15 6 0.00 0.00 0.00 -0.04 -0.08 0.03 -0.03 -0.07 0.08 16 1 0.00 0.00 0.00 -0.12 -0.06 0.06 -0.08 -0.03 0.16 17 1 0.00 0.00 0.00 -0.04 -0.12 0.04 -0.02 -0.16 0.09 18 1 0.00 0.00 0.00 -0.02 -0.14 0.04 -0.01 -0.09 0.06 19 8 0.02 -0.02 -0.01 -0.07 -0.04 -0.01 0.02 0.12 0.00 20 8 -0.06 0.00 -0.01 0.00 0.05 -0.04 -0.04 0.09 -0.06 21 8 0.01 0.01 0.01 0.13 -0.04 0.08 -0.03 -0.12 -0.19 22 1 -0.01 0.00 -0.01 0.15 -0.12 0.19 -0.07 -0.19 -0.21 4 5 6 A A A Frequencies -- 208.0488 213.9221 236.8539 Red. masses -- 1.0720 1.1114 1.3640 Frc consts -- 0.0273 0.0300 0.0451 IR Inten -- 0.1012 0.4810 1.3365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.02 0.01 0.01 -0.05 -0.03 -0.04 2 1 0.41 -0.09 0.03 -0.06 0.02 0.00 0.20 -0.11 -0.02 3 1 -0.23 -0.05 -0.38 0.06 0.02 0.08 -0.18 -0.07 -0.28 4 1 -0.24 0.15 0.36 0.06 -0.03 -0.06 -0.18 0.08 0.16 5 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.02 6 6 0.00 -0.02 0.02 -0.01 0.02 0.03 -0.01 -0.04 -0.03 7 1 0.01 -0.02 0.04 -0.01 0.02 0.04 -0.03 -0.04 -0.02 8 1 0.00 -0.04 0.01 -0.01 0.00 0.02 -0.01 -0.04 -0.03 9 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 10 1 0.01 -0.01 0.02 0.00 0.02 0.02 0.01 0.01 -0.02 11 6 0.01 0.01 0.01 -0.01 -0.02 -0.05 0.00 0.03 0.04 12 1 0.07 0.03 -0.02 0.49 0.09 -0.30 0.13 0.14 -0.04 13 1 -0.03 -0.03 -0.02 -0.37 -0.35 -0.34 -0.09 -0.11 0.00 14 1 -0.01 0.03 0.07 -0.13 0.17 0.43 -0.04 0.11 0.23 15 6 0.01 0.02 -0.02 -0.03 -0.02 -0.04 0.08 0.05 0.05 16 1 0.18 0.11 0.27 -0.04 -0.02 -0.04 -0.01 -0.07 -0.28 17 1 -0.22 -0.25 -0.02 -0.08 -0.01 -0.04 0.41 0.37 0.06 18 1 0.07 0.20 -0.33 0.00 -0.05 -0.07 -0.05 -0.03 0.45 19 8 0.01 -0.01 0.00 0.02 0.01 0.01 -0.03 -0.04 -0.02 20 8 0.02 0.00 0.00 0.01 0.00 0.02 0.01 0.01 -0.03 21 8 -0.03 0.01 -0.02 0.01 0.00 0.02 -0.01 0.03 0.03 22 1 -0.04 0.03 -0.05 0.00 -0.02 0.00 0.02 0.06 0.09 7 8 9 A A A Frequencies -- 258.8802 277.9483 309.5479 Red. masses -- 1.8415 3.7966 2.8703 Frc consts -- 0.0727 0.1728 0.1620 IR Inten -- 2.7388 4.9785 6.3055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.07 -0.03 0.02 0.19 0.11 0.04 -0.09 2 1 -0.36 -0.02 -0.09 -0.10 0.23 0.19 0.35 -0.06 -0.08 3 1 -0.05 -0.04 0.11 0.04 -0.01 0.40 0.10 0.15 -0.33 4 1 -0.01 0.02 -0.30 0.02 -0.11 0.19 0.05 0.00 0.08 5 6 -0.01 -0.02 -0.02 -0.04 -0.04 -0.01 -0.04 0.08 -0.03 6 6 0.01 0.01 -0.09 0.00 -0.08 -0.05 -0.02 0.01 -0.03 7 1 -0.02 0.00 -0.15 0.04 -0.08 -0.08 0.07 0.01 -0.08 8 1 0.03 0.08 -0.07 -0.02 -0.04 -0.04 -0.05 0.06 -0.02 9 6 0.04 0.03 -0.05 0.04 -0.09 0.00 0.01 -0.06 0.02 10 1 0.01 0.02 -0.07 -0.03 0.00 -0.05 -0.08 -0.12 -0.01 11 6 0.02 0.06 0.03 0.19 0.02 0.06 0.18 0.01 -0.02 12 1 0.07 0.17 -0.02 0.24 0.21 -0.01 0.22 0.07 -0.06 13 1 -0.03 -0.05 0.04 0.18 0.06 0.04 0.19 0.17 -0.10 14 1 -0.02 0.12 0.17 0.32 -0.05 0.23 0.34 -0.11 0.02 15 6 0.04 0.00 0.12 -0.02 0.02 -0.09 -0.09 0.02 -0.02 16 1 0.17 0.12 0.47 0.09 0.02 -0.05 -0.19 0.01 -0.09 17 1 -0.06 -0.36 0.13 -0.15 0.00 -0.10 -0.05 0.08 -0.02 18 1 0.05 0.21 -0.11 0.01 0.09 -0.22 -0.07 -0.08 0.04 19 8 -0.05 -0.04 -0.02 -0.15 -0.05 -0.02 -0.03 0.08 -0.03 20 8 -0.03 -0.06 0.03 -0.02 0.19 -0.19 -0.16 -0.13 0.08 21 8 0.08 0.03 0.04 0.02 -0.05 0.08 0.00 -0.04 0.10 22 1 0.17 0.02 0.26 0.10 -0.02 0.23 0.15 -0.02 0.43 10 11 12 A A A Frequencies -- 325.2222 371.6567 378.4912 Red. masses -- 2.8559 1.5111 2.1941 Frc consts -- 0.1780 0.1230 0.1852 IR Inten -- 2.7948 48.2604 34.9000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.01 0.01 0.03 -0.05 0.00 -0.05 0.08 0.09 2 1 0.09 0.07 0.00 0.01 -0.10 0.00 0.00 0.26 0.10 3 1 0.38 0.14 0.16 0.05 -0.02 -0.02 -0.11 -0.04 0.18 4 1 0.34 -0.22 -0.09 0.05 -0.06 -0.03 -0.10 0.09 0.20 5 6 0.04 0.01 -0.04 0.02 -0.03 0.05 0.02 0.02 -0.05 6 6 -0.02 -0.02 -0.01 0.02 -0.05 0.05 -0.03 0.00 -0.05 7 1 0.04 -0.02 0.04 -0.01 -0.03 0.22 0.01 -0.01 -0.14 8 1 -0.06 -0.07 -0.02 0.11 -0.21 0.02 -0.03 0.09 -0.03 9 6 -0.07 -0.04 0.01 0.00 0.03 -0.06 -0.03 -0.05 -0.01 10 1 -0.05 -0.06 -0.04 -0.02 0.01 -0.07 0.07 -0.08 0.01 11 6 -0.08 -0.04 0.03 -0.07 0.04 0.01 0.00 -0.03 -0.02 12 1 -0.06 0.00 0.01 -0.13 0.06 0.03 0.03 -0.06 -0.02 13 1 -0.10 -0.09 0.03 -0.05 -0.04 0.08 -0.03 -0.02 -0.06 14 1 -0.10 -0.01 0.08 -0.13 0.09 0.01 0.01 -0.04 -0.02 15 6 0.15 0.11 0.03 0.02 0.02 -0.07 -0.01 -0.07 0.09 16 1 0.36 0.16 0.22 0.11 -0.03 -0.15 -0.16 -0.01 0.18 17 1 0.12 -0.05 0.04 -0.09 0.12 -0.09 0.13 -0.19 0.12 18 1 0.10 0.36 -0.08 0.05 0.03 -0.15 -0.03 -0.12 0.20 19 8 -0.02 -0.03 -0.05 0.00 0.02 0.06 0.13 0.06 -0.05 20 8 -0.04 -0.06 -0.07 -0.06 0.00 -0.01 0.07 -0.02 -0.05 21 8 -0.16 0.04 0.09 0.01 0.01 -0.07 -0.13 0.00 -0.04 22 1 -0.17 0.17 -0.05 0.35 -0.03 0.75 0.20 0.06 0.67 13 14 15 A A A Frequencies -- 403.3717 433.1289 491.8025 Red. masses -- 2.1144 2.4896 3.3108 Frc consts -- 0.2027 0.2752 0.4718 IR Inten -- 11.2582 8.5530 11.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.06 -0.06 -0.08 0.02 -0.02 -0.08 0.06 2 1 -0.07 -0.23 -0.07 -0.10 -0.11 0.02 0.03 0.01 0.07 3 1 0.06 0.02 -0.11 -0.12 -0.16 0.02 -0.03 -0.11 0.10 4 1 0.06 -0.06 -0.19 -0.08 0.04 -0.02 -0.04 -0.12 0.14 5 6 -0.03 -0.03 0.05 0.06 -0.07 0.08 -0.02 -0.07 -0.01 6 6 -0.06 0.10 -0.01 0.05 0.04 -0.11 -0.12 0.04 0.06 7 1 -0.08 0.06 -0.35 0.00 -0.01 -0.53 -0.22 0.04 0.05 8 1 -0.10 0.44 0.06 0.16 0.46 -0.03 -0.08 0.03 0.05 9 6 -0.04 -0.01 0.10 0.02 -0.05 -0.06 -0.17 0.07 0.00 10 1 0.04 0.04 0.18 -0.03 -0.11 -0.12 -0.07 -0.03 -0.05 11 6 0.05 -0.03 -0.05 0.01 -0.03 0.02 -0.03 0.19 -0.09 12 1 0.13 -0.17 -0.04 -0.01 0.04 0.01 0.02 0.32 -0.15 13 1 0.01 0.13 -0.19 0.02 -0.09 0.07 0.01 0.43 -0.18 14 1 0.14 -0.12 -0.14 -0.02 0.00 0.07 0.23 -0.01 -0.02 15 6 0.04 0.08 0.00 0.06 -0.04 -0.08 0.07 0.01 0.01 16 1 0.20 0.05 -0.02 0.13 -0.09 -0.19 0.22 0.00 0.05 17 1 0.00 0.13 -0.01 -0.10 0.10 -0.10 0.13 0.00 0.02 18 1 0.00 0.21 -0.04 0.11 -0.06 -0.18 -0.01 0.18 0.04 19 8 -0.03 -0.07 0.05 0.09 0.11 0.11 0.13 0.07 0.00 20 8 0.09 0.07 0.04 -0.10 -0.01 -0.02 -0.02 -0.06 -0.09 21 8 -0.06 -0.05 -0.08 -0.07 0.05 0.08 0.10 -0.14 0.06 22 1 0.10 -0.11 0.37 -0.12 0.22 -0.19 -0.09 -0.40 -0.13 16 17 18 A A A Frequencies -- 521.5109 556.7212 618.0615 Red. masses -- 3.9314 3.4270 4.3888 Frc consts -- 0.6300 0.6258 0.9878 IR Inten -- 13.3907 3.5607 6.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.07 -0.02 -0.06 0.04 0.02 0.11 -0.05 2 1 -0.17 -0.07 -0.09 0.03 0.26 0.06 -0.02 0.20 -0.04 3 1 -0.22 -0.03 -0.16 -0.10 -0.23 0.21 -0.12 -0.07 0.01 4 1 -0.10 0.47 -0.24 -0.09 -0.09 0.21 -0.06 0.29 -0.03 5 6 0.17 0.07 0.07 0.03 -0.09 -0.15 0.13 0.02 -0.06 6 6 0.09 0.16 0.17 -0.04 0.03 0.04 0.02 -0.03 -0.06 7 1 0.12 0.16 0.16 -0.13 0.02 0.01 0.09 -0.02 0.04 8 1 0.04 0.13 0.16 -0.27 0.05 0.05 0.01 -0.14 -0.08 9 6 -0.04 0.03 0.10 0.07 0.10 0.21 -0.12 -0.06 -0.09 10 1 -0.12 -0.09 0.04 -0.09 -0.01 0.23 0.02 0.19 0.01 11 6 0.01 0.01 0.00 0.03 -0.05 0.03 -0.06 0.09 -0.06 12 1 0.06 -0.06 0.01 0.15 -0.41 0.09 -0.10 0.38 -0.12 13 1 -0.01 0.12 -0.09 -0.09 -0.03 -0.13 0.03 0.20 -0.01 14 1 0.06 -0.04 -0.06 -0.09 0.00 -0.16 0.13 -0.03 0.10 15 6 0.07 -0.10 -0.02 0.15 -0.10 -0.07 0.19 -0.15 -0.08 16 1 -0.13 -0.08 -0.04 0.23 -0.10 -0.04 0.08 -0.15 -0.10 17 1 -0.01 -0.11 -0.02 0.23 -0.12 -0.06 0.14 -0.16 -0.08 18 1 0.18 -0.31 -0.05 0.10 0.00 -0.04 0.26 -0.28 -0.11 19 8 -0.05 -0.13 0.03 -0.07 0.11 -0.09 -0.12 -0.01 0.01 20 8 -0.08 -0.08 -0.22 -0.14 0.00 0.06 0.04 0.13 0.25 21 8 -0.04 -0.02 0.03 0.05 0.06 -0.07 -0.09 -0.12 0.05 22 1 -0.01 -0.04 0.12 0.06 -0.03 0.04 -0.09 -0.13 0.05 19 20 21 A A A Frequencies -- 802.8140 863.0468 890.6920 Red. masses -- 4.0842 2.5416 1.7830 Frc consts -- 1.5509 1.1154 0.8334 IR Inten -- 3.7682 0.6314 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.26 -0.07 -0.01 -0.02 0.01 -0.02 0.07 -0.05 2 1 0.10 0.21 -0.08 -0.03 -0.07 0.01 0.11 0.22 -0.03 3 1 0.14 0.42 -0.15 -0.03 -0.03 -0.02 0.11 0.19 0.02 4 1 0.08 0.16 -0.09 -0.02 0.05 -0.02 0.00 -0.15 0.08 5 6 -0.04 -0.05 0.01 -0.02 0.01 -0.02 -0.06 -0.05 0.01 6 6 -0.20 -0.18 -0.12 -0.14 0.19 0.00 0.01 -0.03 0.20 7 1 -0.35 -0.20 -0.22 -0.16 0.24 0.44 -0.05 -0.09 -0.33 8 1 -0.29 -0.05 -0.09 -0.09 -0.27 -0.09 0.08 0.50 0.30 9 6 0.01 0.04 0.05 -0.06 0.00 -0.14 -0.01 -0.03 -0.05 10 1 0.03 -0.07 -0.02 -0.02 0.06 -0.19 -0.05 0.12 -0.08 11 6 0.01 0.01 0.02 0.07 -0.19 0.05 0.01 -0.04 -0.05 12 1 0.09 -0.20 0.05 0.00 0.13 -0.02 -0.19 0.28 -0.05 13 1 -0.07 0.00 -0.07 0.20 -0.14 0.18 0.16 -0.16 0.22 14 1 -0.05 0.04 -0.08 0.26 -0.31 0.25 0.00 0.01 0.15 15 6 0.06 -0.06 -0.02 0.04 -0.04 -0.04 0.02 -0.05 -0.02 16 1 0.09 -0.06 -0.01 0.14 -0.03 0.04 0.15 -0.06 0.00 17 1 0.11 -0.09 -0.01 0.21 -0.10 -0.01 0.12 -0.03 -0.01 18 1 0.05 -0.04 0.00 -0.06 0.10 0.06 -0.07 0.10 0.04 19 8 0.07 -0.07 0.23 0.02 -0.01 0.06 -0.02 0.01 -0.04 20 8 -0.04 0.01 -0.05 0.00 0.01 0.01 0.01 -0.01 0.01 21 8 0.07 0.04 -0.03 0.03 0.05 -0.01 0.03 0.03 -0.01 22 1 0.00 -0.09 -0.06 0.05 0.09 0.00 0.05 0.05 0.01 22 23 24 A A A Frequencies -- 902.9397 947.5249 977.5655 Red. masses -- 2.5673 1.4365 1.7415 Frc consts -- 1.2332 0.7599 0.9805 IR Inten -- 10.6363 0.4341 1.9803 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 -0.09 -0.01 0.08 -0.04 0.08 -0.02 2 1 -0.09 -0.27 0.04 0.05 -0.46 0.07 0.06 0.06 -0.01 3 1 -0.01 0.10 -0.12 0.20 0.46 -0.23 0.11 0.27 -0.07 4 1 0.05 0.21 -0.14 0.10 -0.33 -0.09 0.02 -0.10 0.01 5 6 0.02 0.02 0.19 -0.06 0.07 0.02 -0.11 -0.05 0.05 6 6 -0.13 -0.06 -0.02 0.01 0.00 0.00 0.07 0.09 -0.03 7 1 -0.20 -0.06 -0.02 0.05 0.00 -0.01 0.04 0.11 0.21 8 1 -0.11 -0.01 -0.01 0.02 0.01 0.00 0.36 -0.15 -0.09 9 6 -0.02 0.01 -0.01 0.01 0.00 0.01 0.04 0.01 -0.02 10 1 0.03 0.06 -0.03 -0.01 -0.01 0.01 0.02 -0.10 0.04 11 6 0.02 -0.04 0.02 0.00 0.01 0.00 0.02 0.04 0.03 12 1 0.03 -0.02 0.01 0.00 -0.03 0.01 0.11 -0.24 0.08 13 1 0.02 -0.02 0.02 -0.02 0.00 -0.01 -0.11 0.01 -0.11 14 1 0.05 -0.06 0.04 -0.03 0.03 -0.03 -0.10 0.10 -0.16 15 6 0.07 -0.04 0.10 0.09 -0.01 -0.07 -0.01 -0.12 0.01 16 1 0.16 -0.19 -0.24 -0.23 0.11 0.11 0.50 -0.24 -0.11 17 1 -0.45 0.32 0.02 0.23 -0.31 -0.03 0.06 0.14 -0.01 18 1 0.29 -0.20 -0.27 0.13 -0.24 0.07 -0.17 0.29 -0.02 19 8 -0.04 0.07 -0.18 0.01 0.01 -0.02 0.00 0.01 -0.03 20 8 0.04 -0.04 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.04 0.03 -0.02 0.00 0.00 0.00 -0.04 -0.05 0.03 22 1 0.00 -0.05 -0.03 0.00 0.00 0.00 -0.02 0.05 -0.01 25 26 27 A A A Frequencies -- 992.9326 1031.9563 1081.2848 Red. masses -- 1.6280 1.4391 6.6173 Frc consts -- 0.9457 0.9029 4.5584 IR Inten -- 12.8936 8.0672 17.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.07 0.03 0.09 0.01 -0.01 0.04 2 1 -0.08 -0.13 0.02 -0.20 -0.37 0.05 -0.06 -0.14 0.03 3 1 -0.08 -0.11 -0.03 -0.13 -0.08 -0.16 -0.04 -0.01 -0.08 4 1 0.02 0.17 -0.08 0.06 0.47 -0.25 0.02 0.08 -0.07 5 6 0.02 0.02 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.06 6 6 -0.10 0.04 0.03 0.01 -0.05 0.00 0.01 -0.01 -0.04 7 1 -0.05 0.04 0.04 0.14 -0.06 -0.09 0.23 0.00 -0.01 8 1 -0.26 0.02 0.03 -0.05 0.04 0.02 -0.17 -0.07 -0.05 9 6 0.08 -0.01 -0.03 -0.01 -0.03 0.03 0.03 -0.03 0.06 10 1 0.03 -0.02 0.02 -0.05 -0.02 -0.01 0.35 0.12 0.32 11 6 0.11 0.07 -0.07 -0.04 0.00 0.00 -0.04 0.00 -0.04 12 1 -0.21 -0.06 0.11 0.01 0.07 -0.05 -0.10 0.24 -0.10 13 1 0.11 -0.47 0.24 -0.02 0.12 -0.04 0.03 0.10 0.00 14 1 -0.42 0.48 -0.17 0.07 -0.08 0.04 0.03 -0.03 0.08 15 6 0.00 0.00 -0.02 -0.06 -0.04 -0.06 0.00 -0.06 -0.06 16 1 0.01 0.02 0.03 0.20 -0.01 0.11 0.20 -0.07 -0.01 17 1 0.08 -0.04 0.00 0.30 -0.09 -0.02 0.22 -0.06 -0.04 18 1 -0.04 0.04 0.04 -0.31 0.31 0.17 -0.11 0.13 0.02 19 8 0.00 0.00 0.00 0.03 0.00 -0.05 -0.30 0.27 0.21 20 8 0.00 0.00 0.00 -0.03 0.03 0.02 0.26 -0.25 -0.12 21 8 -0.04 -0.08 0.03 0.02 0.03 -0.01 0.01 0.01 -0.01 22 1 -0.03 0.00 -0.01 0.03 0.03 0.00 0.06 0.14 -0.02 28 29 30 A A A Frequencies -- 1084.1023 1116.5250 1159.4287 Red. masses -- 1.6519 1.7929 1.8165 Frc consts -- 1.1439 1.3169 1.4387 IR Inten -- 0.7279 12.4101 107.2440 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.04 -0.01 2 1 -0.03 0.06 -0.01 -0.02 -0.08 0.02 0.00 0.01 -0.01 3 1 -0.05 -0.13 0.05 0.01 0.08 -0.08 -0.02 -0.09 0.07 4 1 -0.01 0.13 -0.01 0.03 0.04 -0.06 -0.03 -0.10 0.07 5 6 0.03 -0.01 0.04 0.00 -0.04 -0.02 -0.04 0.11 -0.02 6 6 -0.03 -0.04 0.05 0.09 -0.03 -0.07 0.01 -0.01 0.01 7 1 -0.25 -0.07 -0.11 0.00 -0.03 -0.03 0.65 0.00 -0.08 8 1 0.44 0.13 0.07 0.23 -0.05 -0.08 -0.27 0.02 0.02 9 6 -0.06 0.04 -0.12 -0.09 0.16 0.07 -0.14 -0.09 -0.03 10 1 0.05 0.06 -0.14 0.01 0.25 0.00 -0.05 -0.06 -0.11 11 6 0.05 0.01 0.11 0.07 -0.08 -0.04 0.05 0.04 0.03 12 1 0.25 -0.44 0.15 -0.16 0.11 0.01 0.03 -0.24 0.11 13 1 -0.16 -0.02 -0.16 0.21 -0.30 0.27 -0.09 -0.14 -0.05 14 1 -0.03 0.01 -0.20 -0.01 0.03 0.16 -0.11 0.13 -0.15 15 6 0.00 0.04 -0.07 -0.02 0.00 0.00 0.01 -0.05 0.02 16 1 -0.18 0.15 0.14 0.01 0.00 -0.01 0.19 -0.12 -0.08 17 1 0.20 -0.20 -0.02 -0.02 0.02 0.00 -0.01 0.09 0.00 18 1 -0.06 -0.03 0.12 -0.04 0.04 0.00 0.03 0.02 -0.08 19 8 -0.05 0.04 -0.01 0.01 0.01 0.00 0.01 -0.02 0.02 20 8 0.04 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 21 8 0.00 -0.01 0.01 -0.04 0.01 0.01 0.05 0.10 -0.01 22 1 -0.07 -0.18 0.00 -0.26 -0.66 0.10 -0.11 -0.38 0.04 31 32 33 A A A Frequencies -- 1201.6674 1236.3451 1255.1278 Red. masses -- 1.7574 1.9176 1.6951 Frc consts -- 1.4952 1.7270 1.5734 IR Inten -- 57.3284 40.5441 14.9811 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.07 -0.04 -0.04 -0.07 -0.08 0.01 0.00 2 1 -0.02 0.26 -0.05 0.12 0.17 -0.03 0.19 -0.08 0.02 3 1 -0.04 -0.21 0.16 0.09 -0.01 0.19 0.10 0.19 0.03 4 1 -0.08 0.08 0.12 -0.08 -0.23 0.19 0.03 -0.27 0.00 5 6 -0.08 0.03 0.16 0.10 0.11 0.17 0.20 0.00 0.01 6 6 -0.05 0.00 -0.06 -0.03 -0.03 -0.05 0.01 -0.01 -0.01 7 1 0.08 0.02 0.09 0.07 -0.02 0.02 -0.31 -0.02 -0.01 8 1 0.43 -0.08 -0.08 -0.26 -0.01 -0.03 -0.16 -0.03 -0.01 9 6 -0.02 -0.04 0.08 0.07 0.03 0.05 -0.04 -0.02 -0.04 10 1 -0.10 -0.43 0.36 0.12 0.55 -0.36 -0.11 -0.59 0.38 11 6 0.00 0.00 -0.07 -0.02 -0.01 0.01 0.01 0.00 -0.01 12 1 -0.16 0.15 -0.04 0.03 0.04 -0.03 -0.04 0.01 0.00 13 1 0.09 -0.08 0.10 0.01 0.07 0.00 0.00 -0.06 0.02 14 1 -0.05 0.07 0.08 0.04 -0.04 0.04 -0.01 0.01 -0.01 15 6 0.04 0.01 -0.06 -0.04 -0.04 -0.06 -0.07 -0.02 -0.01 16 1 -0.07 0.09 0.10 0.18 0.01 0.15 0.07 0.01 0.09 17 1 0.19 -0.22 -0.03 0.26 -0.03 -0.03 0.05 0.13 -0.01 18 1 0.04 -0.13 0.09 -0.19 0.15 0.12 -0.20 0.23 0.06 19 8 -0.01 0.00 -0.03 0.00 -0.01 -0.03 -0.03 0.01 -0.01 20 8 0.01 0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.02 21 8 0.03 0.04 -0.01 -0.03 -0.03 -0.01 0.02 0.04 0.01 22 1 0.00 -0.06 0.00 -0.04 -0.05 0.00 -0.04 -0.14 0.02 34 35 36 A A A Frequencies -- 1283.7496 1307.4376 1364.1312 Red. masses -- 2.8769 1.7536 1.4356 Frc consts -- 2.7934 1.7661 1.5740 IR Inten -- 73.7550 13.8912 48.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.04 0.00 0.02 -0.02 -0.01 0.00 2 1 -0.08 -0.17 0.01 0.08 -0.09 0.03 0.10 0.14 0.01 3 1 -0.11 -0.23 0.07 0.01 0.07 -0.04 0.10 0.15 -0.04 4 1 -0.01 -0.10 0.08 0.05 -0.12 -0.07 -0.01 0.09 -0.08 5 6 -0.04 0.28 -0.09 0.11 0.02 -0.09 0.05 -0.07 0.02 6 6 -0.06 -0.10 0.03 -0.13 0.01 -0.01 -0.06 -0.03 -0.01 7 1 -0.05 -0.11 -0.14 0.06 0.01 0.02 0.69 -0.01 -0.05 8 1 0.37 0.22 0.07 0.80 -0.02 -0.04 -0.01 0.03 0.00 9 6 0.08 0.18 -0.06 -0.04 -0.10 0.11 -0.06 0.13 -0.02 10 1 -0.02 -0.33 0.29 0.09 0.29 -0.18 -0.08 -0.07 0.15 11 6 -0.03 -0.05 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 12 1 0.11 0.03 -0.07 -0.10 0.03 0.03 0.03 -0.21 0.05 13 1 0.08 0.08 0.07 0.00 -0.01 -0.01 0.06 -0.12 0.13 14 1 0.11 -0.14 0.09 -0.11 0.13 0.01 0.12 -0.07 0.14 15 6 0.00 -0.08 0.04 -0.03 -0.01 0.03 0.00 0.01 -0.01 16 1 0.29 -0.18 -0.13 0.02 -0.03 -0.02 -0.05 0.05 0.07 17 1 0.11 0.14 0.02 -0.02 0.13 0.02 -0.07 0.02 -0.01 18 1 0.06 0.05 -0.20 -0.03 0.10 -0.07 -0.04 0.00 0.09 19 8 0.02 -0.05 0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 20 8 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.06 0.02 0.03 0.02 -0.02 0.01 -0.06 0.00 22 1 0.00 0.06 -0.01 0.08 0.18 -0.05 0.17 0.43 -0.06 37 38 39 A A A Frequencies -- 1376.6082 1408.1489 1414.5812 Red. masses -- 1.7177 1.3877 1.3100 Frc consts -- 1.9178 1.6212 1.5445 IR Inten -- 29.3702 16.4960 22.5113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.01 -0.12 0.04 0.00 -0.01 0.01 2 1 0.07 0.14 0.02 -0.03 0.50 0.05 0.02 0.10 0.01 3 1 0.06 0.12 -0.09 0.20 0.28 -0.28 0.01 0.03 -0.05 4 1 0.02 0.08 -0.12 -0.08 0.35 -0.17 0.02 0.01 -0.06 5 6 0.03 -0.06 -0.02 -0.03 0.08 -0.01 0.00 0.00 0.01 6 6 -0.12 0.02 0.03 0.03 -0.01 0.00 -0.01 -0.02 -0.01 7 1 0.45 0.05 0.11 -0.25 -0.02 0.00 0.14 -0.01 0.03 8 1 0.14 0.12 0.04 -0.01 0.00 0.00 -0.02 0.06 0.01 9 6 0.18 -0.02 -0.04 -0.01 -0.02 0.01 -0.02 0.05 -0.01 10 1 0.12 -0.15 -0.02 0.01 0.01 -0.02 -0.04 -0.03 0.05 11 6 -0.07 0.00 0.01 0.00 0.02 -0.01 0.07 -0.11 0.07 12 1 0.20 0.11 -0.14 -0.03 -0.09 0.03 -0.16 0.54 -0.05 13 1 0.03 0.13 0.04 0.00 -0.05 0.02 -0.12 0.31 -0.39 14 1 0.06 -0.11 -0.09 0.05 -0.01 0.06 -0.41 0.22 -0.30 15 6 0.01 0.01 0.00 0.06 -0.07 -0.02 0.02 -0.01 -0.01 16 1 -0.09 0.03 0.02 -0.24 0.06 0.16 -0.05 0.03 0.06 17 1 -0.10 0.02 -0.01 -0.19 0.26 -0.06 -0.08 0.06 -0.02 18 1 -0.02 0.02 0.05 -0.12 0.25 0.07 -0.04 0.04 0.06 19 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.04 0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.25 -0.61 0.08 0.00 0.01 0.00 0.03 0.07 0.00 40 41 42 A A A Frequencies -- 1423.8077 1467.2258 1481.2566 Red. masses -- 1.2516 1.0829 1.0597 Frc consts -- 1.4950 1.3735 1.3699 IR Inten -- 8.6121 1.9379 3.4720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.03 -0.02 0.01 0.00 -0.04 -0.01 0.00 2 1 0.08 0.34 0.05 0.24 -0.07 0.01 0.52 -0.06 0.04 3 1 0.12 0.20 -0.18 -0.02 -0.08 0.15 0.04 -0.09 0.33 4 1 -0.01 0.21 -0.20 0.05 0.04 -0.15 0.05 0.19 -0.33 5 6 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.03 0.00 6 6 0.01 0.00 -0.01 0.01 -0.05 -0.05 0.01 0.01 0.02 7 1 -0.07 0.00 0.07 -0.04 0.04 0.60 -0.05 -0.02 -0.25 8 1 -0.03 0.07 0.01 -0.03 0.58 0.09 0.02 -0.24 -0.04 9 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 10 1 -0.01 -0.01 0.00 0.05 -0.03 -0.05 -0.05 0.06 0.04 11 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.02 12 1 -0.04 0.03 0.01 -0.13 -0.08 0.08 0.14 0.15 -0.10 13 1 -0.03 0.01 -0.05 -0.05 -0.02 -0.07 -0.01 -0.16 0.09 14 1 -0.02 0.02 -0.01 0.05 -0.01 0.12 0.04 -0.08 -0.26 15 6 -0.10 0.07 0.04 0.02 0.00 0.00 0.02 0.01 0.00 16 1 0.36 -0.13 -0.24 0.00 -0.05 -0.13 -0.01 -0.08 -0.21 17 1 0.41 -0.29 0.10 -0.17 -0.15 -0.01 -0.15 -0.23 0.00 18 1 0.20 -0.31 -0.25 -0.08 0.07 0.15 -0.08 0.10 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.03 0.00 43 44 45 A A A Frequencies -- 1490.1685 1493.0999 1498.2839 Red. masses -- 1.0570 1.0624 1.0606 Frc consts -- 1.3829 1.3955 1.4028 IR Inten -- 1.8273 1.2822 1.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.02 0.01 0.00 2 1 0.07 0.13 0.02 -0.09 -0.04 -0.01 0.39 -0.06 0.03 3 1 -0.15 -0.10 -0.14 0.11 0.09 0.03 -0.03 -0.12 0.23 4 1 0.13 -0.14 -0.17 -0.09 0.07 0.13 0.08 0.09 -0.27 5 6 0.00 0.01 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 6 6 0.02 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.01 7 1 -0.06 0.00 0.02 0.02 -0.02 -0.21 0.02 0.00 -0.08 8 1 -0.03 0.02 0.00 0.01 -0.18 -0.02 -0.03 -0.08 0.00 9 6 -0.04 -0.01 0.00 0.02 0.01 -0.02 0.02 0.00 -0.02 10 1 0.02 -0.01 -0.04 0.05 -0.05 -0.03 0.02 -0.01 -0.02 11 6 -0.03 -0.03 -0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.02 12 1 0.41 -0.16 -0.15 -0.25 -0.20 0.16 -0.20 -0.18 0.13 13 1 0.40 0.36 0.30 0.01 0.30 -0.19 0.01 0.24 -0.15 14 1 -0.32 0.25 0.10 -0.08 0.15 0.42 -0.05 0.11 0.36 15 6 0.00 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.00 16 1 0.14 0.00 0.04 0.00 -0.13 -0.35 -0.10 0.11 0.25 17 1 -0.13 -0.03 -0.02 -0.21 -0.38 0.02 0.25 0.32 0.00 18 1 -0.03 -0.10 0.17 -0.12 0.15 0.18 0.13 -0.06 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.02 0.03 0.00 -0.03 -0.07 0.01 -0.03 -0.07 0.01 46 47 48 A A A Frequencies -- 1500.1719 1524.8096 1601.1404 Red. masses -- 1.0525 1.0567 1.0777 Frc consts -- 1.3956 1.4476 1.6278 IR Inten -- 5.5865 9.7073 15.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 2 1 0.04 0.14 0.02 -0.01 -0.26 -0.03 0.02 0.01 0.00 3 1 -0.19 -0.13 -0.18 0.35 0.23 0.33 -0.01 -0.01 0.01 4 1 0.15 -0.18 -0.18 -0.26 0.37 0.24 0.01 0.00 -0.02 5 6 0.00 0.02 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.02 7 1 -0.02 -0.01 -0.12 -0.05 0.00 0.04 0.00 0.00 -0.06 8 1 0.03 -0.10 -0.01 0.04 0.04 0.01 -0.03 -0.05 0.01 9 6 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.04 0.04 10 1 0.00 0.01 0.01 0.02 -0.02 -0.02 0.71 -0.48 -0.48 11 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 1 -0.24 0.00 0.11 0.08 0.01 -0.04 -0.02 0.07 -0.02 13 1 -0.18 -0.13 -0.17 0.07 0.07 0.05 -0.01 -0.07 0.02 14 1 0.16 -0.10 0.07 -0.08 0.06 -0.02 0.02 -0.03 -0.04 15 6 -0.01 0.02 -0.04 -0.02 0.01 -0.02 0.00 0.00 0.00 16 1 0.41 0.05 0.23 0.30 0.06 0.24 -0.01 0.00 0.00 17 1 -0.28 0.05 -0.05 -0.14 0.15 -0.04 0.02 0.00 0.00 18 1 -0.02 -0.36 0.39 0.03 -0.32 0.20 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 22 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.02 0.06 -0.01 49 50 51 A A A Frequencies -- 3033.6215 3043.6268 3057.5086 Red. masses -- 1.0398 1.0643 1.0352 Frc consts -- 5.6379 5.8092 5.7018 IR Inten -- 26.6059 16.0627 14.1166 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 -0.01 -0.01 0.01 2 1 0.00 0.00 -0.01 0.01 0.00 -0.08 0.01 0.01 -0.22 3 1 -0.01 0.01 0.00 -0.03 0.02 0.01 -0.09 0.07 0.04 4 1 0.01 0.00 0.00 0.05 0.02 0.02 0.17 0.06 0.08 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 -0.02 -0.07 0.00 0.00 0.00 7 1 0.00 -0.05 0.01 -0.01 0.37 -0.06 0.00 0.01 0.00 8 1 0.00 0.02 -0.11 0.03 -0.19 0.89 0.00 -0.01 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.04 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.28 0.21 0.66 0.03 0.02 0.08 0.00 0.00 0.00 13 1 0.40 -0.18 -0.33 0.06 -0.02 -0.04 0.00 0.00 0.00 14 1 -0.23 -0.26 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 16 1 0.00 0.00 0.00 -0.01 -0.04 0.02 0.09 0.49 -0.21 17 1 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 0.04 0.56 18 1 0.00 0.00 0.00 0.04 0.02 0.02 -0.45 -0.21 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3063.5861 3101.1650 3122.5322 Red. masses -- 1.0381 1.1006 1.0983 Frc consts -- 5.7406 6.2366 6.3096 IR Inten -- 20.4243 18.5905 5.3996 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 1 -0.04 -0.02 0.64 0.00 0.00 0.01 -0.01 0.00 0.08 3 1 0.28 -0.24 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 -0.17 -0.23 0.01 0.00 0.00 0.07 0.03 0.03 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 -0.08 0.04 7 1 0.00 0.04 -0.01 0.00 -0.04 0.00 -0.03 0.91 -0.10 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 -0.01 0.06 -0.35 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.04 0.08 0.00 0.00 0.00 12 1 0.01 0.01 0.02 -0.25 -0.17 -0.53 -0.01 -0.01 -0.02 13 1 0.02 -0.01 -0.01 0.58 -0.25 -0.45 0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 -0.07 -0.07 0.03 -0.02 -0.02 0.01 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.03 0.17 -0.07 0.00 0.00 0.00 -0.02 -0.08 0.04 17 1 -0.01 0.01 0.17 0.00 0.00 0.00 0.00 0.00 0.03 18 1 -0.15 -0.07 -0.06 0.00 0.00 0.00 -0.06 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3133.1737 3139.2450 3142.2490 Red. masses -- 1.1026 1.1022 1.1031 Frc consts -- 6.3776 6.3998 6.4171 IR Inten -- 4.0541 22.4505 19.9724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.07 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 2 1 -0.05 -0.02 0.60 -0.02 -0.01 0.27 -0.01 0.00 0.12 3 1 -0.03 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.01 4 1 0.58 0.20 0.25 0.24 0.09 0.11 0.11 0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.00 -0.09 0.01 0.00 -0.08 0.01 0.00 0.08 -0.01 8 1 0.00 -0.01 0.05 0.00 -0.01 0.05 0.00 0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 15 6 0.01 0.00 0.04 -0.01 0.02 -0.08 -0.06 -0.07 -0.01 16 1 0.02 0.08 -0.03 -0.08 -0.44 0.17 0.09 0.59 -0.25 17 1 0.03 -0.02 -0.33 -0.06 0.06 0.72 -0.02 -0.01 0.06 18 1 -0.22 -0.10 -0.09 0.24 0.11 0.09 0.61 0.26 0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3148.3906 3164.7060 3882.8348 Red. masses -- 1.0984 1.0990 1.0660 Frc consts -- 6.4151 6.4848 9.4694 IR Inten -- 13.1211 11.1877 67.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.07 0.04 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.06 0.01 0.01 -0.26 0.00 0.00 0.00 3 1 0.12 -0.11 -0.05 0.65 -0.56 -0.26 0.00 0.00 0.00 4 1 0.06 0.02 0.03 0.24 0.09 0.12 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.07 0.05 0.18 -0.01 -0.01 -0.04 0.00 0.00 0.00 13 1 0.20 -0.10 -0.17 -0.04 0.02 0.03 0.00 0.00 0.00 14 1 0.57 0.70 -0.14 -0.12 -0.14 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 0.33 0.37 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 768.584111592.153231610.32071 X 0.99936 -0.03512 0.00608 Y 0.03030 0.74729 -0.66380 Z 0.01877 0.66356 0.74788 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11269 0.05440 0.05379 Rotational constants (GHZ): 2.34814 1.13352 1.12073 1 imaginary frequencies ignored. Zero-point vibrational energy 484552.9 (Joules/Mol) 115.81092 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.40 157.50 299.34 307.79 340.78 (Kelvin) 372.47 399.91 445.37 467.92 534.73 544.56 580.36 623.18 707.59 750.34 801.00 889.25 1155.07 1241.73 1281.51 1299.13 1363.28 1406.50 1428.61 1484.75 1555.73 1559.78 1606.43 1668.16 1728.93 1778.82 1805.85 1847.03 1881.11 1962.68 1980.63 2026.01 2035.26 2048.54 2111.01 2131.20 2144.02 2148.24 2155.69 2158.41 2193.86 2303.68 4364.70 4379.09 4399.07 4407.81 4461.88 4492.62 4507.93 4516.67 4520.99 4529.83 4553.30 5586.53 Zero-point correction= 0.184556 (Hartree/Particle) Thermal correction to Energy= 0.194855 Thermal correction to Enthalpy= 0.195800 Thermal correction to Gibbs Free Energy= 0.149420 Sum of electronic and zero-point Energies= -461.828796 Sum of electronic and thermal Energies= -461.818497 Sum of electronic and thermal Enthalpies= -461.817553 Sum of electronic and thermal Free Energies= -461.863932 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.274 39.385 97.613 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.068 Vibrational 120.496 33.423 26.598 Vibration 1 0.601 1.960 3.770 Vibration 2 0.606 1.942 3.278 Vibration 3 0.641 1.828 2.061 Vibration 4 0.644 1.820 2.010 Vibration 5 0.656 1.784 1.826 Vibration 6 0.668 1.748 1.669 Vibration 7 0.679 1.714 1.546 Vibration 8 0.699 1.656 1.365 Vibration 9 0.709 1.625 1.284 Vibration 10 0.743 1.530 1.073 Vibration 11 0.749 1.516 1.045 Vibration 12 0.769 1.463 0.950 Vibration 13 0.794 1.398 0.848 Vibration 14 0.848 1.268 0.679 Vibration 15 0.876 1.202 0.606 Vibration 16 0.912 1.125 0.530 Vibration 17 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.186893D-68 -68.728408 -158.253008 Total V=0 0.145040D+17 16.161487 37.213199 Vib (Bot) 0.308152D-82 -82.511235 -189.989139 Vib (Bot) 1 0.241892D+01 0.383622 0.883323 Vib (Bot) 2 0.187117D+01 0.272114 0.626566 Vib (Bot) 3 0.955405D+00 -0.019812 -0.045620 Vib (Bot) 4 0.926980D+00 -0.032930 -0.075823 Vib (Bot) 5 0.829036D+00 -0.081427 -0.187492 Vib (Bot) 6 0.750689D+00 -0.124540 -0.286764 Vib (Bot) 7 0.692464D+00 -0.159603 -0.367499 Vib (Bot) 8 0.611028D+00 -0.213939 -0.492612 Vib (Bot) 9 0.576198D+00 -0.239428 -0.551304 Vib (Bot) 10 0.489303D+00 -0.310422 -0.714772 Vib (Bot) 11 0.478204D+00 -0.320386 -0.737717 Vib (Bot) 12 0.440773D+00 -0.355785 -0.819225 Vib (Bot) 13 0.401295D+00 -0.396536 -0.913058 Vib (Bot) 14 0.336609D+00 -0.472875 -1.088834 Vib (Bot) 15 0.309083D+00 -0.509925 -1.174146 Vib (Bot) 16 0.280065D+00 -0.552740 -1.272732 Vib (Bot) 17 0.237096D+00 -0.625076 -1.439291 Vib (V=0) 0.239144D+03 2.378660 5.477068 Vib (V=0) 1 0.297006D+01 0.472765 1.088582 Vib (V=0) 2 0.243683D+01 0.386824 0.890696 Vib (V=0) 3 0.157833D+01 0.198198 0.456368 Vib (V=0) 4 0.155323D+01 0.191236 0.440336 Vib (V=0) 5 0.146814D+01 0.166768 0.383998 Vib (V=0) 6 0.140196D+01 0.146736 0.337872 Vib (V=0) 7 0.135411D+01 0.131655 0.303146 Vib (V=0) 8 0.128953D+01 0.110431 0.254277 Vib (V=0) 9 0.126289D+01 0.101366 0.233404 Vib (V=0) 10 0.119958D+01 0.079031 0.181975 Vib (V=0) 11 0.119187D+01 0.076228 0.175521 Vib (V=0) 12 0.116654D+01 0.066901 0.154046 Vib (V=0) 13 0.114112D+01 0.057332 0.132012 Vib (V=0) 14 0.110275D+01 0.042476 0.097805 Vib (V=0) 15 0.108782D+01 0.036557 0.084176 Vib (V=0) 16 0.107309D+01 0.030638 0.070546 Vib (V=0) 17 0.105337D+01 0.022579 0.051991 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.502505D+06 5.701141 13.127362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001220 -0.000000099 0.000001006 2 1 -0.000001448 -0.000000315 -0.000001229 3 1 0.000002655 -0.000000308 0.000001015 4 1 0.000000208 0.000000219 -0.000001456 5 6 0.000001990 0.000000329 0.000000632 6 6 -0.000001633 0.000003174 -0.000000666 7 1 0.000000512 -0.000000150 0.000002069 8 1 -0.000000512 -0.000001638 0.000000099 9 6 0.000001413 -0.000000785 0.000002589 10 1 -0.000002061 -0.000002958 -0.000002249 11 6 -0.000000942 0.000000531 0.000000406 12 1 -0.000001110 -0.000001255 0.000000801 13 1 -0.000000348 -0.000000638 0.000000700 14 1 -0.000001200 -0.000000704 -0.000000864 15 6 0.000000580 0.000001159 -0.000000245 16 1 0.000000360 0.000000358 0.000000001 17 1 0.000000243 0.000000248 -0.000000288 18 1 0.000000327 0.000000524 -0.000000345 19 8 -0.000003338 0.000005404 0.000000332 20 8 0.000002716 -0.000005110 -0.000004714 21 8 0.000001921 0.000002651 0.000001752 22 1 0.000000888 -0.000000637 0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005404 RMS 0.000001705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005531 RMS 0.000001297 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 --- -0.07138 0.00101 0.00190 0.00220 0.00285 Eigenvalues --- 0.00395 0.00476 0.01947 0.03019 0.03316 Eigenvalues --- 0.03734 0.03828 0.04161 0.04388 0.04396 Eigenvalues --- 0.04454 0.04535 0.04560 0.04695 0.05013 Eigenvalues --- 0.06630 0.06985 0.07646 0.09327 0.09889 Eigenvalues --- 0.11935 0.12103 0.12247 0.12578 0.12748 Eigenvalues --- 0.13998 0.14569 0.14686 0.15100 0.15508 Eigenvalues --- 0.16046 0.16371 0.17837 0.19075 0.22271 Eigenvalues --- 0.24522 0.26472 0.27111 0.29106 0.29691 Eigenvalues --- 0.31853 0.33108 0.33337 0.33481 0.33953 Eigenvalues --- 0.34105 0.34239 0.34275 0.34471 0.34520 Eigenvalues --- 0.34855 0.35010 0.35479 0.40679 0.54312 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.74953 -0.59801 -0.14449 -0.08552 0.06516 D45 D54 R13 D43 D33 1 -0.06051 -0.05696 0.05665 -0.05480 -0.05195 Angle between quadratic step and forces= 76.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018100 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06030 0.00000 0.00000 0.00000 0.00000 2.06030 R2 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R3 2.05880 0.00000 0.00000 0.00000 0.00000 2.05881 R4 2.87881 0.00000 0.00000 0.00000 0.00000 2.87881 R5 2.92702 0.00000 0.00000 0.00001 0.00001 2.92702 R6 2.87197 0.00000 0.00000 0.00000 0.00000 2.87197 R7 2.70752 0.00000 0.00000 0.00000 0.00000 2.70753 R8 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R9 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R10 2.86085 0.00000 0.00000 -0.00001 -0.00001 2.86084 R11 2.46372 -0.00001 0.00000 -0.00001 -0.00001 2.46371 R12 2.85297 0.00000 0.00000 0.00000 0.00000 2.85297 R13 2.62022 0.00000 0.00000 -0.00001 -0.00001 2.62021 R14 2.33590 0.00000 0.00000 -0.00004 -0.00004 2.33586 R15 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.05549 0.00000 0.00000 0.00000 0.00000 2.05548 R18 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R19 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R20 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R21 2.61763 -0.00001 0.00000 -0.00001 -0.00001 2.61762 R22 1.81172 0.00000 0.00000 0.00000 0.00000 1.81172 A1 1.90200 0.00000 0.00000 0.00002 0.00002 1.90202 A2 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A3 1.91765 0.00000 0.00000 0.00002 0.00002 1.91767 A4 1.88266 0.00000 0.00000 -0.00001 -0.00001 1.88265 A5 1.95002 0.00000 0.00000 -0.00003 -0.00003 1.94999 A6 1.91518 0.00000 0.00000 0.00001 0.00001 1.91518 A7 1.97698 0.00000 0.00000 0.00003 0.00003 1.97701 A8 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A9 1.94218 0.00000 0.00000 -0.00001 -0.00001 1.94217 A10 1.91933 0.00000 0.00000 -0.00001 -0.00001 1.91932 A11 1.86523 0.00000 0.00000 -0.00002 -0.00002 1.86521 A12 1.81888 0.00000 0.00000 0.00000 0.00000 1.81888 A13 1.88429 0.00000 0.00000 -0.00003 -0.00003 1.88426 A14 1.89776 0.00000 0.00000 0.00002 0.00002 1.89779 A15 1.99828 0.00000 0.00000 0.00001 0.00001 1.99829 A16 1.88386 0.00000 0.00000 0.00000 0.00000 1.88386 A17 1.87034 0.00000 0.00000 -0.00002 -0.00002 1.87032 A18 1.92563 0.00000 0.00000 0.00001 0.00001 1.92565 A19 1.72284 0.00000 0.00000 -0.00003 -0.00003 1.72282 A20 2.05471 0.00000 0.00000 0.00002 0.00002 2.05472 A21 1.91601 0.00000 0.00000 0.00001 0.00001 1.91602 A22 1.84272 0.00000 0.00000 0.00002 0.00002 1.84274 A23 1.91579 0.00000 0.00000 -0.00002 -0.00002 1.91577 A24 1.98750 0.00000 0.00000 0.00000 0.00000 1.98750 A25 2.68139 0.00000 0.00000 0.00001 0.00001 2.68140 A26 1.91990 0.00000 0.00000 -0.00001 -0.00001 1.91989 A27 1.94135 0.00000 0.00000 0.00000 0.00000 1.94135 A28 1.93469 0.00000 0.00000 0.00001 0.00001 1.93469 A29 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A30 1.89281 0.00000 0.00000 0.00000 0.00000 1.89281 A31 1.88165 0.00000 0.00000 0.00001 0.00001 1.88165 A32 1.92898 0.00000 0.00000 0.00001 0.00001 1.92899 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92737 0.00000 0.00000 -0.00001 -0.00001 1.92736 A35 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A36 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A37 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A38 1.91453 0.00000 0.00000 0.00001 0.00001 1.91453 A39 1.74151 0.00000 0.00000 0.00003 0.00003 1.74155 A40 1.90949 0.00000 0.00000 0.00000 0.00000 1.90949 D1 -1.04316 0.00000 0.00000 0.00049 0.00049 -1.04267 D2 1.12313 0.00000 0.00000 0.00051 0.00051 1.12364 D3 3.13808 0.00000 0.00000 0.00051 0.00051 3.13859 D4 1.07012 0.00000 0.00000 0.00051 0.00051 1.07063 D5 -3.04677 0.00000 0.00000 0.00052 0.00052 -3.04625 D6 -1.03182 0.00000 0.00000 0.00052 0.00052 -1.03130 D7 -3.12577 0.00000 0.00000 0.00048 0.00048 -3.12528 D8 -0.95947 0.00000 0.00000 0.00050 0.00050 -0.95897 D9 1.05548 0.00000 0.00000 0.00049 0.00049 1.05597 D10 2.85990 0.00000 0.00000 0.00013 0.00013 2.86003 D11 0.82031 0.00000 0.00000 0.00013 0.00013 0.82044 D12 -1.34205 0.00000 0.00000 0.00009 0.00009 -1.34196 D13 0.68584 0.00000 0.00000 0.00011 0.00011 0.68596 D14 -1.35375 0.00000 0.00000 0.00012 0.00012 -1.35363 D15 2.76709 0.00000 0.00000 0.00007 0.00007 2.76716 D16 -1.27820 0.00000 0.00000 0.00012 0.00012 -1.27808 D17 2.96540 0.00000 0.00000 0.00012 0.00012 2.96552 D18 0.80304 0.00000 0.00000 0.00008 0.00008 0.80312 D19 3.03658 0.00000 0.00000 0.00014 0.00014 3.03673 D20 -1.15416 0.00000 0.00000 0.00015 0.00015 -1.15401 D21 0.93597 0.00000 0.00000 0.00014 0.00014 0.93611 D22 -1.04773 0.00000 0.00000 0.00017 0.00017 -1.04755 D23 1.04471 0.00000 0.00000 0.00018 0.00018 1.04489 D24 3.13484 0.00000 0.00000 0.00017 0.00017 3.13501 D25 0.94613 0.00000 0.00000 0.00015 0.00015 0.94628 D26 3.03857 0.00000 0.00000 0.00016 0.00016 3.03873 D27 -1.15449 0.00000 0.00000 0.00015 0.00015 -1.15434 D28 0.98963 0.00000 0.00000 0.00005 0.00005 0.98969 D29 -1.17698 0.00000 0.00000 0.00004 0.00004 -1.17694 D30 3.07428 0.00000 0.00000 0.00005 0.00005 3.07433 D31 -0.29627 0.00000 0.00000 -0.00012 -0.00012 -0.29639 D32 1.67244 0.00000 0.00000 -0.00011 -0.00011 1.67233 D33 -2.29908 0.00000 0.00000 -0.00008 -0.00008 -2.29916 D34 1.79278 0.00000 0.00000 -0.00016 -0.00016 1.79262 D35 -2.52169 0.00000 0.00000 -0.00015 -0.00015 -2.52184 D36 -0.21002 0.00000 0.00000 -0.00013 -0.00013 -0.21015 D37 -2.44367 0.00000 0.00000 -0.00017 -0.00017 -2.44384 D38 -0.47496 0.00000 0.00000 -0.00016 -0.00016 -0.47511 D39 1.83671 0.00000 0.00000 -0.00013 -0.00013 1.83658 D40 0.27639 0.00000 0.00000 0.00014 0.00014 0.27653 D41 -1.85460 0.00000 0.00000 0.00012 0.00012 -1.85448 D42 2.27936 0.00000 0.00000 0.00012 0.00012 2.27949 D43 1.17387 0.00000 0.00000 0.00017 0.00017 1.17405 D44 -3.01275 0.00000 0.00000 0.00016 0.00016 -3.01259 D45 -0.91940 0.00000 0.00000 0.00018 0.00018 -0.91922 D46 3.07482 0.00000 0.00000 0.00016 0.00016 3.07498 D47 -1.11180 0.00000 0.00000 0.00015 0.00015 -1.11165 D48 0.98155 0.00000 0.00000 0.00016 0.00016 0.98171 D49 -1.10544 0.00000 0.00000 0.00015 0.00015 -1.10530 D50 0.99112 0.00000 0.00000 0.00014 0.00014 0.99126 D51 3.08447 0.00000 0.00000 0.00015 0.00015 3.08462 D52 -3.05365 0.00000 0.00000 0.00004 0.00004 -3.05361 D53 1.35377 0.00000 0.00000 0.00007 0.00007 1.35384 D54 -0.70765 0.00000 0.00000 0.00007 0.00007 -0.70758 D55 -0.61459 0.00000 0.00000 -0.00005 -0.00005 -0.61464 D56 0.95069 0.00000 0.00000 -0.00005 -0.00005 0.95063 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.836776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5234 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5489 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5198 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4328 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5139 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3037 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5097 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3866 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2361 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0934 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0899 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3852 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9587 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9765 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5889 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8733 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8686 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.7281 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7314 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.2729 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.7869 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.2787 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.9693 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.8697 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.214 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9616 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.7338 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.493 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9373 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.1626 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3305 -DE/DX = 0.0 ! ! A19 A(6,9,10) 98.7117 -DE/DX = 0.0 ! ! A20 A(6,9,11) 117.7261 -DE/DX = 0.0 ! ! A21 A(6,9,21) 109.7792 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.5799 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.7669 -DE/DX = 0.0 ! ! A24 A(11,9,21) 113.8756 -DE/DX = 0.0 ! ! A25 A(9,10,20) 153.6323 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.0024 -DE/DX = 0.0 ! ! A27 A(9,11,13) 111.2312 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.8495 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.4045 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.4499 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.8104 -DE/DX = 0.0 ! ! A32 A(5,15,16) 110.5225 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.9166 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.4303 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.6232 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.7331 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.5634 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.6943 -DE/DX = 0.0 ! ! A39 A(10,20,19) 99.7814 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.4057 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.7688 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 64.3507 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 179.7989 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.3134 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -174.567 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -59.1189 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.0931 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -54.9736 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 60.4746 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 163.86 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 47.0002 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -76.8936 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 39.2959 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -77.5639 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 158.5423 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -73.2354 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 169.9048 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 46.011 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.9835 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.1286 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.6269 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.0303 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.8576 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.6131 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 54.2091 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.097 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.1475 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 56.7018 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.436 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.1434 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -16.9752 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 95.8238 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -131.7274 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 102.7188 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -144.4823 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -12.0335 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -140.012 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -27.213 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 105.2358 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 15.836 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -106.261 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 130.5979 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 67.2579 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -172.6178 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -52.6777 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 176.1742 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -63.7016 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 56.2385 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -63.3372 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 56.7871 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 176.7272 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) -174.961 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) 77.5651 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) -40.5454 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) -35.2136 -DE/DX = 0.0 ! ! 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 7 days 16 hours 50 minutes 1.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 07:30:53 2018.