Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182263/Gau-25264.inp" -scrdir="/scratch/8182263/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 25269. 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 24-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts06.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.60186 -0.63673 -1.05594 1 -2.86541 0.05422 -1.8646 1 -2.25077 -1.57382 -1.50064 1 -3.5035 -0.84507 -0.47095 6 -1.51797 -0.02057 -0.16926 6 -0.24478 0.31159 -1.0188 1 -0.40072 1.27135 -1.52957 1 -0.13932 -0.46123 -1.78823 6 1.049 0.3524 -0.2139 1 0.59399 -0.17403 0.96019 6 1.68784 1.68874 0.09509 1 0.96267 2.34725 0.58299 1 2.55433 1.57365 0.75018 1 2.02033 2.17152 -0.83633 6 -2.05321 1.19545 0.5945 1 -1.29803 1.63109 1.25257 1 -2.38727 1.96313 -0.11324 1 -2.9065 0.89831 1.21332 8 -1.16382 -1.09436 0.733 8 -0.23147 -0.61615 1.69532 1 2.9215 -1.63093 0.4328 8 1.89915 -0.60736 -0.77904 8 3.09422 -0.75347 0.04088 Add virtual bond connecting atoms O20 and H10 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5299 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5662 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5325 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4466 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5243 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5131 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.4012 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.1905 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0923 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1005 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0963 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4227 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9764 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4566 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4819 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.436 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1288 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5533 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6621 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5133 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.3015 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.16 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.6497 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.7035 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.261 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.3256 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7927 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.0341 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.1567 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6649 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0402 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.9405 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 119.3313 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 106.4794 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.5404 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.0428 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3671 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.009 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7643 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2738 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.3076 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.0398 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.8971 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.7824 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6828 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.8467 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.5039 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.4408 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 99.2966 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 109.8444 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 99.8425 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.6689 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.0969 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -173.2142 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.2686 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -172.9656 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -53.2767 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.4544 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.6886 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 67.0003 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 81.5838 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -35.0244 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -155.0945 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -43.3051 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -159.9133 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 80.0166 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -166.1798 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 77.212 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -42.8581 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 178.4954 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -60.5708 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 58.6951 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -57.0857 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 63.848 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -176.886 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 63.4866 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -175.5796 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -56.3137 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -175.1988 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 68.0999 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -55.623 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -106.0025 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 121.0012 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 16.6416 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -116.3547 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 133.875 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) 0.8786 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 54.2245 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 174.916 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -64.9888 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -176.7904 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -56.0989 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 63.9963 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -172.6761 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 52.2902 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) -54.1637 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 108.1244 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601862 -0.636729 -1.055940 2 1 0 -2.865405 0.054223 -1.864600 3 1 0 -2.250773 -1.573824 -1.500643 4 1 0 -3.503495 -0.845071 -0.470949 5 6 0 -1.517973 -0.020572 -0.169261 6 6 0 -0.244781 0.311585 -1.018802 7 1 0 -0.400722 1.271346 -1.529574 8 1 0 -0.139318 -0.461225 -1.788229 9 6 0 1.048995 0.352402 -0.213897 10 1 0 0.593985 -0.174034 0.960194 11 6 0 1.687839 1.688735 0.095091 12 1 0 0.962671 2.347248 0.582987 13 1 0 2.554332 1.573651 0.750180 14 1 0 2.020333 2.171516 -0.836325 15 6 0 -2.053210 1.195450 0.594501 16 1 0 -1.298029 1.631087 1.252566 17 1 0 -2.387265 1.963127 -0.113237 18 1 0 -2.906500 0.898310 1.213321 19 8 0 -1.163820 -1.094358 0.733004 20 8 0 -0.231473 -0.616148 1.695324 21 1 0 2.921496 -1.630932 0.432800 22 8 0 1.899152 -0.607359 -0.779038 23 8 0 3.094222 -0.753465 0.040879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095810 0.000000 3 H 1.095067 1.777857 0.000000 4 H 1.094789 1.777119 1.777825 0.000000 5 C 1.529923 2.166874 2.173054 2.170970 0.000000 6 C 2.540966 2.765733 2.794806 3.501030 1.566227 7 H 2.951287 2.769168 3.393894 3.902193 2.183519 8 H 2.575106 2.775440 2.403919 3.633215 2.171617 9 C 3.875071 4.258669 4.031691 4.714359 2.594307 10 H 3.806878 4.472018 4.013450 4.391788 2.399914 11 C 5.013401 5.219583 5.357548 5.804354 3.642642 12 H 4.929107 5.089480 5.481108 5.590020 3.510847 13 H 5.893572 6.206391 6.169428 6.636162 4.468846 14 H 5.412870 5.423165 5.719374 6.304441 4.215428 15 C 2.526233 2.830060 3.478152 2.720705 1.532488 16 H 3.488864 3.828824 4.331205 3.737104 2.190421 17 H 2.773805 2.634351 3.801782 3.043009 2.166534 18 H 2.756573 3.191829 3.729212 2.496507 2.164228 19 O 2.340451 3.310918 2.529928 2.643052 1.446556 20 O 3.631614 4.478845 3.899862 3.930811 2.342322 21 H 5.806227 6.450273 5.522122 6.535660 4.760738 22 O 4.509619 4.931241 4.321649 5.416643 3.520354 23 O 5.801897 6.308753 5.623011 6.618174 4.674787 6 7 8 9 10 6 C 0.000000 7 H 1.098338 0.000000 8 H 1.095617 1.771168 0.000000 9 C 1.524268 2.162670 2.133682 0.000000 10 H 2.203583 3.045901 2.859028 1.364793 0.000000 11 C 2.621511 2.678775 3.392304 1.513070 2.326978 12 H 2.857900 2.734834 3.837260 2.149857 2.575864 13 H 3.543606 3.744464 4.223741 2.164933 2.634667 14 H 2.936560 2.674399 3.535752 2.154087 3.280786 15 C 2.579608 2.692243 3.476342 3.314802 3.002809 16 H 2.830111 2.945314 3.868697 3.048618 2.631285 17 H 2.852696 2.535927 3.706258 3.796373 3.821984 18 H 3.522977 3.733839 4.302898 4.240390 3.669794 19 O 2.426960 3.361270 2.794115 2.808253 1.997120 20 O 2.868335 3.740487 3.488214 2.494557 1.190488 21 H 3.988211 4.828174 3.958506 2.803229 2.796069 22 O 2.344865 3.063047 2.279294 1.401175 2.217241 23 O 3.661447 4.333684 3.726503 2.338975 2.726181 11 12 13 14 15 11 C 0.000000 12 H 1.094327 0.000000 13 H 1.092335 1.777580 0.000000 14 H 1.100530 1.778757 1.777525 0.000000 15 C 3.806335 3.228360 4.625658 4.426479 0.000000 16 H 3.202886 2.464140 3.885405 3.958163 1.092304 17 H 4.089641 3.443014 5.031557 4.471376 1.096273 18 H 4.794076 4.179381 5.521890 5.485963 1.095141 19 O 4.035406 4.048348 4.576376 4.823646 2.460370 20 O 3.399557 3.383044 3.667319 4.387590 2.795071 21 H 3.557548 4.436831 3.241125 4.108696 5.723835 22 O 2.465928 3.385530 2.743096 2.782106 4.556083 23 O 2.818722 3.801554 2.491999 3.237011 5.531801 16 17 18 19 20 16 H 0.000000 17 H 1.778230 0.000000 18 H 1.767960 1.778538 0.000000 19 O 2.777770 3.400170 2.690421 0.000000 20 O 2.526587 3.817197 3.111540 1.422679 0.000000 21 H 5.396033 6.434156 6.400923 4.131324 3.544710 22 O 4.400002 5.042228 5.415794 3.450397 3.265288 23 O 5.142581 6.119667 6.333376 4.327374 3.717027 21 22 23 21 H 0.000000 22 O 1.887178 0.000000 23 O 0.976414 1.456641 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601862 -0.636729 -1.055940 2 1 0 -2.865405 0.054223 -1.864600 3 1 0 -2.250773 -1.573824 -1.500643 4 1 0 -3.503495 -0.845071 -0.470949 5 6 0 -1.517973 -0.020572 -0.169261 6 6 0 -0.244781 0.311585 -1.018802 7 1 0 -0.400722 1.271346 -1.529574 8 1 0 -0.139318 -0.461225 -1.788229 9 6 0 1.048995 0.352402 -0.213897 10 1 0 0.593985 -0.174034 0.960194 11 6 0 1.687839 1.688735 0.095091 12 1 0 0.962671 2.347248 0.582987 13 1 0 2.554332 1.573651 0.750180 14 1 0 2.020333 2.171516 -0.836325 15 6 0 -2.053210 1.195450 0.594501 16 1 0 -1.298029 1.631087 1.252566 17 1 0 -2.387265 1.963127 -0.113237 18 1 0 -2.906500 0.898310 1.213321 19 8 0 -1.163820 -1.094358 0.733004 20 8 0 -0.231473 -0.616148 1.695324 21 1 0 2.921496 -1.630932 0.432800 22 8 0 1.899152 -0.607359 -0.779038 23 8 0 3.094222 -0.753465 0.040879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1127185 0.8221658 0.8007042 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.8201782294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.8046724827 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.93D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.145523894 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0065 = 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: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11210209D+03 **** Warning!!: The largest beta MO coefficient is 0.11226045D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.87D-01 1.13D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.52D-03 1.54D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.71D-04 3.45D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.55D-06 2.88D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-07 3.59D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-09 3.82D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.94D-11 3.37D-07. 60 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.11D-13 2.42D-08. 18 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-14 5.94D-09. 16 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 8.52D-15 6.02D-09. 14 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 8.31D-15 4.19D-09. 14 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 9.09D-15 4.24D-09. 9 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 5.52D-15 4.57D-09. 9 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.37D-14 5.23D-09. 9 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 4.40D-15 3.40D-09. 9 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.37D-14 6.95D-09. 9 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 7.65D-15 3.86D-09. 9 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 2.27D-14 5.78D-09. 2 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 2.07D-15 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 640 with 72 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.34588 -19.32751 -19.30998 -19.29811 -10.37284 Alpha occ. eigenvalues -- -10.36497 -10.30890 -10.29665 -10.28813 -10.28327 Alpha occ. eigenvalues -- -1.24744 -1.21839 -1.04767 -0.99252 -0.90349 Alpha occ. eigenvalues -- -0.85796 -0.81077 -0.79817 -0.70367 -0.68227 Alpha occ. eigenvalues -- -0.62585 -0.60859 -0.58486 -0.58073 -0.55542 Alpha occ. eigenvalues -- -0.53701 -0.52855 -0.51309 -0.50625 -0.50026 Alpha occ. eigenvalues -- -0.48532 -0.47468 -0.46636 -0.45921 -0.44836 Alpha occ. eigenvalues -- -0.42622 -0.41594 -0.41090 -0.39551 -0.34456 Alpha occ. eigenvalues -- -0.29214 Alpha virt. eigenvalues -- 0.02749 0.03350 0.03670 0.03897 0.04888 Alpha virt. eigenvalues -- 0.05285 0.05509 0.05882 0.06331 0.07409 Alpha virt. eigenvalues -- 0.07485 0.07816 0.08323 0.08525 0.09800 Alpha virt. eigenvalues -- 0.10718 0.11311 0.11693 0.11805 0.12368 Alpha virt. eigenvalues -- 0.12576 0.12640 0.12895 0.13187 0.13761 Alpha virt. eigenvalues -- 0.14352 0.14605 0.15123 0.15386 0.15797 Alpha virt. eigenvalues -- 0.16356 0.16792 0.17049 0.17328 0.17653 Alpha virt. eigenvalues -- 0.18200 0.19138 0.19654 0.20670 0.20758 Alpha virt. eigenvalues -- 0.21471 0.21592 0.21831 0.22836 0.23208 Alpha virt. eigenvalues -- 0.23372 0.23692 0.24019 0.24410 0.25053 Alpha virt. eigenvalues -- 0.25386 0.25932 0.26927 0.27054 0.27866 Alpha virt. eigenvalues -- 0.28024 0.29007 0.29064 0.29216 0.29567 Alpha virt. eigenvalues -- 0.29997 0.30923 0.31262 0.32111 0.32614 Alpha virt. eigenvalues -- 0.32836 0.33366 0.33416 0.33938 0.34760 Alpha virt. eigenvalues -- 0.35007 0.35279 0.35874 0.36393 0.36677 Alpha virt. eigenvalues -- 0.37115 0.37495 0.37956 0.38234 0.38968 Alpha virt. eigenvalues -- 0.39087 0.39483 0.39725 0.40072 0.40514 Alpha virt. eigenvalues -- 0.40601 0.41012 0.41638 0.41971 0.42057 Alpha virt. eigenvalues -- 0.42629 0.43357 0.43848 0.44379 0.44708 Alpha virt. eigenvalues -- 0.45100 0.45983 0.46123 0.46691 0.47219 Alpha virt. eigenvalues -- 0.47387 0.48064 0.48256 0.48879 0.49006 Alpha virt. eigenvalues -- 0.49472 0.49968 0.50185 0.50460 0.51675 Alpha virt. eigenvalues -- 0.51846 0.52605 0.53086 0.53639 0.53845 Alpha virt. eigenvalues -- 0.54324 0.54717 0.55298 0.55547 0.56709 Alpha virt. eigenvalues -- 0.57331 0.57783 0.58315 0.58506 0.59680 Alpha virt. eigenvalues -- 0.59929 0.60523 0.61275 0.61852 0.62143 Alpha virt. eigenvalues -- 0.62604 0.63017 0.63319 0.63869 0.64415 Alpha virt. eigenvalues -- 0.65115 0.66003 0.66168 0.67239 0.67866 Alpha virt. eigenvalues -- 0.68592 0.69104 0.69527 0.70606 0.70783 Alpha virt. eigenvalues -- 0.71215 0.72429 0.73389 0.74008 0.74456 Alpha virt. eigenvalues -- 0.75152 0.76027 0.76634 0.77124 0.77464 Alpha virt. eigenvalues -- 0.78332 0.79219 0.79974 0.80151 0.80767 Alpha virt. eigenvalues -- 0.81281 0.82096 0.82255 0.82812 0.83329 Alpha virt. eigenvalues -- 0.83879 0.84193 0.84330 0.85214 0.86187 Alpha virt. eigenvalues -- 0.86699 0.87159 0.87668 0.88172 0.89330 Alpha virt. eigenvalues -- 0.89470 0.90292 0.91126 0.91603 0.91848 Alpha virt. eigenvalues -- 0.92429 0.93014 0.93824 0.94154 0.94493 Alpha virt. eigenvalues -- 0.94885 0.95259 0.95559 0.95862 0.96927 Alpha virt. eigenvalues -- 0.97175 0.97546 0.97814 0.98331 0.99130 Alpha virt. eigenvalues -- 0.99970 1.00288 1.01340 1.01661 1.02480 Alpha virt. eigenvalues -- 1.03167 1.03364 1.04984 1.05165 1.06039 Alpha virt. eigenvalues -- 1.06496 1.07013 1.07546 1.08317 1.08745 Alpha virt. eigenvalues -- 1.09406 1.09824 1.10805 1.11348 1.11647 Alpha virt. eigenvalues -- 1.11926 1.12701 1.13292 1.13977 1.14746 Alpha virt. eigenvalues -- 1.14907 1.15615 1.16100 1.17016 1.17466 Alpha virt. eigenvalues -- 1.18462 1.19510 1.19785 1.20277 1.20770 Alpha virt. eigenvalues -- 1.21754 1.21987 1.22737 1.23787 1.24465 Alpha virt. eigenvalues -- 1.25061 1.25845 1.26951 1.27082 1.27918 Alpha virt. eigenvalues -- 1.28275 1.29810 1.30914 1.31498 1.32556 Alpha virt. eigenvalues -- 1.33333 1.33850 1.34366 1.34878 1.35904 Alpha virt. eigenvalues -- 1.36150 1.37306 1.37719 1.38026 1.39765 Alpha virt. eigenvalues -- 1.40077 1.40283 1.40525 1.41504 1.42389 Alpha virt. eigenvalues -- 1.43189 1.43728 1.44359 1.45074 1.46087 Alpha virt. eigenvalues -- 1.46818 1.47281 1.48117 1.49300 1.49885 Alpha virt. eigenvalues -- 1.50123 1.51426 1.51770 1.52351 1.52839 Alpha virt. eigenvalues -- 1.53140 1.53908 1.54554 1.55480 1.56159 Alpha virt. eigenvalues -- 1.56448 1.57198 1.57582 1.58560 1.59523 Alpha virt. eigenvalues -- 1.60327 1.60847 1.61004 1.61743 1.62382 Alpha virt. eigenvalues -- 1.62655 1.62801 1.63723 1.64115 1.64403 Alpha virt. eigenvalues -- 1.64899 1.65775 1.66028 1.66930 1.67445 Alpha virt. eigenvalues -- 1.68229 1.69100 1.69825 1.70732 1.70916 Alpha virt. eigenvalues -- 1.71796 1.73184 1.73278 1.73593 1.73931 Alpha virt. eigenvalues -- 1.75195 1.75797 1.76974 1.77513 1.79026 Alpha virt. eigenvalues -- 1.79516 1.79685 1.80534 1.80998 1.81287 Alpha virt. eigenvalues -- 1.82464 1.82913 1.83537 1.84328 1.86029 Alpha virt. eigenvalues -- 1.86230 1.86631 1.87842 1.88447 1.89730 Alpha virt. eigenvalues -- 1.90757 1.91597 1.92546 1.93038 1.94493 Alpha virt. eigenvalues -- 1.94874 1.95920 1.96401 1.97553 1.98556 Alpha virt. eigenvalues -- 1.99479 1.99794 2.00350 2.02340 2.02665 Alpha virt. eigenvalues -- 2.03327 2.04007 2.05612 2.07095 2.08120 Alpha virt. eigenvalues -- 2.08993 2.09390 2.10284 2.10456 2.11587 Alpha virt. eigenvalues -- 2.11786 2.12651 2.13835 2.14303 2.14606 Alpha virt. eigenvalues -- 2.16144 2.18395 2.19028 2.19684 2.20302 Alpha virt. eigenvalues -- 2.21510 2.22139 2.22798 2.23985 2.25873 Alpha virt. eigenvalues -- 2.27128 2.27509 2.28525 2.29483 2.31289 Alpha virt. eigenvalues -- 2.32029 2.32950 2.33910 2.34569 2.35773 Alpha virt. eigenvalues -- 2.36271 2.37237 2.38974 2.39532 2.40284 Alpha virt. eigenvalues -- 2.41452 2.43109 2.43502 2.46131 2.46833 Alpha virt. eigenvalues -- 2.47833 2.48691 2.51118 2.51766 2.53481 Alpha virt. eigenvalues -- 2.54549 2.57858 2.59350 2.60231 2.61800 Alpha virt. eigenvalues -- 2.62662 2.63255 2.64999 2.66495 2.67683 Alpha virt. eigenvalues -- 2.68712 2.69333 2.71441 2.72841 2.74638 Alpha virt. eigenvalues -- 2.75910 2.77905 2.79189 2.80696 2.82196 Alpha virt. eigenvalues -- 2.83352 2.84633 2.85807 2.86935 2.89471 Alpha virt. eigenvalues -- 2.92997 2.94151 2.96126 2.98170 3.00264 Alpha virt. eigenvalues -- 3.00432 3.02656 3.03880 3.04751 3.08608 Alpha virt. eigenvalues -- 3.09744 3.11822 3.13042 3.13621 3.15538 Alpha virt. eigenvalues -- 3.16594 3.19529 3.22352 3.23493 3.24912 Alpha virt. eigenvalues -- 3.25216 3.28388 3.29953 3.31261 3.31922 Alpha virt. eigenvalues -- 3.32502 3.34318 3.34910 3.35377 3.37451 Alpha virt. eigenvalues -- 3.38956 3.40036 3.42364 3.42883 3.44432 Alpha virt. eigenvalues -- 3.46157 3.47290 3.48476 3.49499 3.49798 Alpha virt. eigenvalues -- 3.51037 3.52384 3.53725 3.53962 3.54253 Alpha virt. eigenvalues -- 3.55051 3.57128 3.57768 3.57969 3.58240 Alpha virt. eigenvalues -- 3.59458 3.60426 3.62869 3.63858 3.64190 Alpha virt. eigenvalues -- 3.65297 3.66934 3.67359 3.68380 3.68568 Alpha virt. eigenvalues -- 3.70027 3.70585 3.71299 3.73244 3.73384 Alpha virt. eigenvalues -- 3.74569 3.74956 3.76023 3.77586 3.79469 Alpha virt. eigenvalues -- 3.80276 3.81210 3.82948 3.83655 3.84659 Alpha virt. eigenvalues -- 3.86044 3.87022 3.88971 3.90455 3.91283 Alpha virt. eigenvalues -- 3.93060 3.93585 3.94417 3.94943 3.96342 Alpha virt. eigenvalues -- 3.97105 3.98887 3.99348 4.00541 4.01555 Alpha virt. eigenvalues -- 4.03112 4.03884 4.04611 4.05003 4.06305 Alpha virt. eigenvalues -- 4.07935 4.08612 4.09332 4.11728 4.12472 Alpha virt. eigenvalues -- 4.13248 4.14644 4.16011 4.16710 4.18262 Alpha virt. eigenvalues -- 4.19064 4.19261 4.21089 4.21892 4.24180 Alpha virt. eigenvalues -- 4.24619 4.25779 4.26693 4.29274 4.29652 Alpha virt. eigenvalues -- 4.31512 4.32211 4.33448 4.35201 4.37324 Alpha virt. eigenvalues -- 4.38120 4.38499 4.41553 4.43269 4.44799 Alpha virt. eigenvalues -- 4.45335 4.45995 4.47472 4.50169 4.51652 Alpha virt. eigenvalues -- 4.51993 4.54084 4.54963 4.57008 4.57772 Alpha virt. eigenvalues -- 4.59084 4.59805 4.60520 4.61036 4.62370 Alpha virt. eigenvalues -- 4.63564 4.64690 4.65641 4.66972 4.68284 Alpha virt. eigenvalues -- 4.69073 4.69665 4.70643 4.71716 4.72451 Alpha virt. eigenvalues -- 4.74533 4.75980 4.78433 4.78821 4.80539 Alpha virt. eigenvalues -- 4.82485 4.85227 4.87345 4.88807 4.90238 Alpha virt. eigenvalues -- 4.90826 4.92753 4.93934 4.95907 4.98335 Alpha virt. eigenvalues -- 4.98543 4.99983 5.01006 5.01671 5.04357 Alpha virt. eigenvalues -- 5.05008 5.05509 5.06556 5.07863 5.10865 Alpha virt. eigenvalues -- 5.11198 5.11696 5.12611 5.13322 5.15151 Alpha virt. eigenvalues -- 5.16813 5.18016 5.19132 5.19399 5.21469 Alpha virt. eigenvalues -- 5.24065 5.25369 5.26675 5.28066 5.30056 Alpha virt. eigenvalues -- 5.31627 5.32464 5.34872 5.35374 5.37242 Alpha virt. eigenvalues -- 5.37668 5.39546 5.40562 5.41944 5.44394 Alpha virt. eigenvalues -- 5.45982 5.48204 5.49210 5.50904 5.53349 Alpha virt. eigenvalues -- 5.55419 5.57323 5.60627 5.62942 5.65615 Alpha virt. eigenvalues -- 5.67561 5.71116 5.74102 5.79325 5.81028 Alpha virt. eigenvalues -- 5.81532 5.82582 5.85763 5.87080 5.90363 Alpha virt. eigenvalues -- 5.92418 5.94800 5.96725 5.97503 6.02797 Alpha virt. eigenvalues -- 6.03335 6.05054 6.07112 6.09853 6.11334 Alpha virt. eigenvalues -- 6.16441 6.27861 6.28443 6.31818 6.37199 Alpha virt. eigenvalues -- 6.38707 6.39832 6.44547 6.49270 6.51860 Alpha virt. eigenvalues -- 6.55769 6.58089 6.58491 6.61309 6.61895 Alpha virt. eigenvalues -- 6.63441 6.63884 6.67930 6.69500 6.71012 Alpha virt. eigenvalues -- 6.73195 6.74992 6.76839 6.78085 6.79390 Alpha virt. eigenvalues -- 6.84268 6.85731 6.88035 6.92065 6.93042 Alpha virt. eigenvalues -- 6.96168 6.98947 7.00995 7.02479 7.05233 Alpha virt. eigenvalues -- 7.06608 7.10319 7.13860 7.14561 7.15606 Alpha virt. eigenvalues -- 7.17594 7.22584 7.28599 7.33260 7.41501 Alpha virt. eigenvalues -- 7.45084 7.45996 7.56303 7.59578 7.61915 Alpha virt. eigenvalues -- 7.67744 7.79820 7.84273 8.01073 8.02710 Alpha virt. eigenvalues -- 8.19195 8.34240 8.46770 14.40193 15.04538 Alpha virt. eigenvalues -- 15.48185 15.74306 17.26112 17.49574 17.88599 Alpha virt. eigenvalues -- 18.46018 19.03300 19.67566 Beta occ. eigenvalues -- -19.34313 -19.32739 -19.30862 -19.28826 -10.36536 Beta occ. eigenvalues -- -10.36460 -10.30901 -10.29642 -10.28816 -10.28326 Beta occ. eigenvalues -- -1.24275 -1.20712 -1.04243 -0.97764 -0.89577 Beta occ. eigenvalues -- -0.85149 -0.80886 -0.79781 -0.69128 -0.67138 Beta occ. eigenvalues -- -0.62016 -0.59850 -0.57798 -0.57549 -0.55128 Beta occ. eigenvalues -- -0.53132 -0.52334 -0.50424 -0.49995 -0.49174 Beta occ. eigenvalues -- -0.48272 -0.46555 -0.46337 -0.45672 -0.43742 Beta occ. eigenvalues -- -0.42239 -0.41030 -0.40190 -0.37632 -0.32899 Beta virt. eigenvalues -- -0.03738 0.02967 0.03490 0.03765 0.04173 Beta virt. eigenvalues -- 0.05006 0.05388 0.05731 0.06047 0.06572 Beta virt. eigenvalues -- 0.07476 0.07707 0.08061 0.08468 0.08736 Beta virt. eigenvalues -- 0.10014 0.10827 0.11447 0.11827 0.12036 Beta virt. eigenvalues -- 0.12472 0.12700 0.12874 0.13137 0.13354 Beta virt. eigenvalues -- 0.13898 0.14499 0.14763 0.15378 0.15491 Beta virt. eigenvalues -- 0.15968 0.16527 0.16866 0.17208 0.17460 Beta virt. eigenvalues -- 0.17786 0.18311 0.19377 0.19913 0.20878 Beta virt. eigenvalues -- 0.21073 0.21691 0.21777 0.22070 0.22959 Beta virt. eigenvalues -- 0.23396 0.23572 0.23928 0.24193 0.24566 Beta virt. eigenvalues -- 0.25302 0.25472 0.26125 0.27056 0.27279 Beta virt. eigenvalues -- 0.28037 0.28263 0.29107 0.29174 0.29389 Beta virt. eigenvalues -- 0.29800 0.30260 0.31101 0.31437 0.32349 Beta virt. eigenvalues -- 0.32762 0.33012 0.33490 0.33568 0.34161 Beta virt. eigenvalues -- 0.34966 0.35138 0.35460 0.36099 0.36518 Beta virt. eigenvalues -- 0.36810 0.37232 0.37851 0.38079 0.38343 Beta virt. eigenvalues -- 0.39069 0.39268 0.39625 0.39886 0.40176 Beta virt. eigenvalues -- 0.40704 0.40810 0.41283 0.41892 0.42056 Beta virt. eigenvalues -- 0.42286 0.42789 0.43537 0.44211 0.44533 Beta virt. eigenvalues -- 0.44877 0.45291 0.46134 0.46307 0.46820 Beta virt. eigenvalues -- 0.47324 0.47588 0.48173 0.48515 0.49019 Beta virt. eigenvalues -- 0.49103 0.49552 0.50082 0.50382 0.50776 Beta virt. eigenvalues -- 0.51839 0.51949 0.52739 0.53169 0.53777 Beta virt. eigenvalues -- 0.53940 0.54469 0.54927 0.55409 0.55660 Beta virt. eigenvalues -- 0.56986 0.57530 0.57841 0.58376 0.58746 Beta virt. eigenvalues -- 0.59849 0.60031 0.60670 0.61351 0.61997 Beta virt. eigenvalues -- 0.62250 0.62700 0.63146 0.63416 0.63970 Beta virt. eigenvalues -- 0.64490 0.65263 0.66188 0.66275 0.67415 Beta virt. eigenvalues -- 0.67964 0.68685 0.69402 0.69617 0.70703 Beta virt. eigenvalues -- 0.70832 0.71289 0.72492 0.73430 0.74100 Beta virt. eigenvalues -- 0.74595 0.75200 0.76113 0.76731 0.77205 Beta virt. eigenvalues -- 0.77539 0.78395 0.79332 0.80057 0.80280 Beta virt. eigenvalues -- 0.80868 0.81381 0.82147 0.82351 0.82875 Beta virt. eigenvalues -- 0.83392 0.83987 0.84320 0.84401 0.85277 Beta virt. eigenvalues -- 0.86274 0.86860 0.87225 0.87744 0.88258 Beta virt. eigenvalues -- 0.89411 0.89575 0.90373 0.91162 0.91726 Beta virt. eigenvalues -- 0.91932 0.92498 0.93118 0.93899 0.94222 Beta virt. eigenvalues -- 0.94625 0.95078 0.95360 0.95726 0.95954 Beta virt. eigenvalues -- 0.97027 0.97229 0.97700 0.97959 0.98467 Beta virt. eigenvalues -- 0.99194 1.00061 1.00394 1.01425 1.01795 Beta virt. eigenvalues -- 1.02560 1.03305 1.03454 1.05125 1.05239 Beta virt. eigenvalues -- 1.06116 1.06595 1.07163 1.07677 1.08433 Beta virt. eigenvalues -- 1.08796 1.09489 1.09945 1.10836 1.11463 Beta virt. eigenvalues -- 1.11712 1.12033 1.12824 1.13380 1.14049 Beta virt. eigenvalues -- 1.14819 1.15006 1.15702 1.16285 1.17108 Beta virt. eigenvalues -- 1.17549 1.18540 1.19582 1.19860 1.20353 Beta virt. eigenvalues -- 1.20811 1.21837 1.22050 1.22816 1.23817 Beta virt. eigenvalues -- 1.24513 1.25129 1.25936 1.27002 1.27154 Beta virt. eigenvalues -- 1.28033 1.28385 1.29863 1.31043 1.31659 Beta virt. eigenvalues -- 1.32628 1.33500 1.33965 1.34441 1.34944 Beta virt. eigenvalues -- 1.36066 1.36287 1.37396 1.37814 1.38088 Beta virt. eigenvalues -- 1.39847 1.40177 1.40335 1.40623 1.41650 Beta virt. eigenvalues -- 1.42436 1.43290 1.43813 1.44464 1.45170 Beta virt. eigenvalues -- 1.46232 1.46920 1.47353 1.48212 1.49381 Beta virt. eigenvalues -- 1.49992 1.50258 1.51532 1.51889 1.52477 Beta virt. eigenvalues -- 1.52937 1.53212 1.54058 1.54741 1.55631 Beta virt. eigenvalues -- 1.56243 1.56521 1.57321 1.57650 1.58644 Beta virt. eigenvalues -- 1.59654 1.60420 1.60928 1.61094 1.61820 Beta virt. eigenvalues -- 1.62551 1.62725 1.62923 1.64034 1.64206 Beta virt. eigenvalues -- 1.64523 1.65011 1.65861 1.66195 1.67227 Beta virt. eigenvalues -- 1.67542 1.68285 1.69330 1.69975 1.70853 Beta virt. eigenvalues -- 1.71024 1.71895 1.73259 1.73450 1.73712 Beta virt. eigenvalues -- 1.74078 1.75345 1.75908 1.77085 1.77696 Beta virt. eigenvalues -- 1.79243 1.79664 1.79759 1.80669 1.81117 Beta virt. eigenvalues -- 1.81566 1.82622 1.83015 1.83660 1.84471 Beta virt. eigenvalues -- 1.86256 1.86395 1.86770 1.87917 1.88594 Beta virt. eigenvalues -- 1.89837 1.90830 1.91788 1.92718 1.93164 Beta virt. eigenvalues -- 1.94672 1.95003 1.96135 1.96455 1.97713 Beta virt. eigenvalues -- 1.98702 1.99584 1.99989 2.00538 2.02495 Beta virt. eigenvalues -- 2.02806 2.03434 2.04107 2.05751 2.07207 Beta virt. eigenvalues -- 2.08270 2.09143 2.09522 2.10374 2.10577 Beta virt. eigenvalues -- 2.11693 2.11845 2.12757 2.13993 2.14418 Beta virt. eigenvalues -- 2.14847 2.16224 2.18478 2.19275 2.19810 Beta virt. eigenvalues -- 2.20448 2.21729 2.22303 2.22939 2.24142 Beta virt. eigenvalues -- 2.26012 2.27455 2.27645 2.28698 2.29650 Beta virt. eigenvalues -- 2.31398 2.32230 2.33085 2.34150 2.34824 Beta virt. eigenvalues -- 2.35956 2.36545 2.37344 2.39195 2.39840 Beta virt. eigenvalues -- 2.40385 2.41657 2.43419 2.43946 2.46311 Beta virt. eigenvalues -- 2.47131 2.48085 2.48916 2.51349 2.52061 Beta virt. eigenvalues -- 2.53657 2.54790 2.58198 2.59594 2.60538 Beta virt. eigenvalues -- 2.62061 2.63063 2.63565 2.65165 2.66623 Beta virt. eigenvalues -- 2.67960 2.68964 2.69549 2.71769 2.73018 Beta virt. eigenvalues -- 2.74883 2.76189 2.78179 2.79446 2.80930 Beta virt. eigenvalues -- 2.82504 2.83622 2.84784 2.86174 2.87126 Beta virt. eigenvalues -- 2.89669 2.93279 2.94544 2.96513 2.98466 Beta virt. eigenvalues -- 3.00584 3.00901 3.03231 3.04019 3.05056 Beta virt. eigenvalues -- 3.08798 3.09946 3.12136 3.13242 3.13781 Beta virt. eigenvalues -- 3.15884 3.16901 3.19717 3.22573 3.23707 Beta virt. eigenvalues -- 3.25188 3.25544 3.28873 3.30197 3.31547 Beta virt. eigenvalues -- 3.32182 3.32713 3.34469 3.35108 3.35616 Beta virt. eigenvalues -- 3.37625 3.39190 3.40231 3.42651 3.43143 Beta virt. eigenvalues -- 3.44508 3.46487 3.47500 3.48730 3.49690 Beta virt. eigenvalues -- 3.50143 3.51377 3.52509 3.53875 3.54114 Beta virt. eigenvalues -- 3.54395 3.55374 3.57300 3.57961 3.58232 Beta virt. eigenvalues -- 3.58667 3.59548 3.60716 3.63088 3.64089 Beta virt. eigenvalues -- 3.64457 3.65476 3.67291 3.67997 3.68545 Beta virt. eigenvalues -- 3.68736 3.70404 3.70898 3.71470 3.73391 Beta virt. eigenvalues -- 3.73793 3.74699 3.75128 3.76233 3.77763 Beta virt. eigenvalues -- 3.79660 3.80526 3.81422 3.83162 3.83822 Beta virt. eigenvalues -- 3.84841 3.86304 3.87399 3.89171 3.90712 Beta virt. eigenvalues -- 3.91546 3.93272 3.93730 3.94716 3.95134 Beta virt. eigenvalues -- 3.96653 3.97465 3.99004 3.99678 4.00929 Beta virt. eigenvalues -- 4.01783 4.03312 4.04541 4.04942 4.05230 Beta virt. eigenvalues -- 4.06673 4.08432 4.08771 4.09597 4.11946 Beta virt. eigenvalues -- 4.12627 4.13493 4.14775 4.16125 4.16882 Beta virt. eigenvalues -- 4.18550 4.19360 4.19523 4.21288 4.22271 Beta virt. eigenvalues -- 4.24351 4.24776 4.25995 4.27024 4.29684 Beta virt. eigenvalues -- 4.30135 4.31904 4.32427 4.33609 4.35429 Beta virt. eigenvalues -- 4.37520 4.38350 4.38724 4.41745 4.43467 Beta virt. eigenvalues -- 4.45011 4.45689 4.46218 4.47663 4.50414 Beta virt. eigenvalues -- 4.51817 4.52088 4.54279 4.55149 4.57125 Beta virt. eigenvalues -- 4.57993 4.59181 4.59937 4.60959 4.61253 Beta virt. eigenvalues -- 4.62392 4.63852 4.64894 4.66024 4.67140 Beta virt. eigenvalues -- 4.68503 4.69194 4.69829 4.70819 4.71953 Beta virt. eigenvalues -- 4.72636 4.74665 4.76228 4.78616 4.78986 Beta virt. eigenvalues -- 4.80933 4.82834 4.85469 4.87532 4.89063 Beta virt. eigenvalues -- 4.90486 4.91082 4.92867 4.94134 4.96116 Beta virt. eigenvalues -- 4.98450 4.98879 5.00220 5.01147 5.01930 Beta virt. eigenvalues -- 5.04606 5.05238 5.05723 5.06718 5.08166 Beta virt. eigenvalues -- 5.10954 5.11406 5.11976 5.12776 5.13438 Beta virt. eigenvalues -- 5.15397 5.17010 5.18219 5.19356 5.19538 Beta virt. eigenvalues -- 5.21696 5.24260 5.25482 5.26848 5.28301 Beta virt. eigenvalues -- 5.30220 5.31774 5.32640 5.35017 5.35621 Beta virt. eigenvalues -- 5.37432 5.37797 5.39825 5.40827 5.42093 Beta virt. eigenvalues -- 5.44622 5.46074 5.48390 5.49291 5.51048 Beta virt. eigenvalues -- 5.53530 5.55691 5.57434 5.60756 5.63367 Beta virt. eigenvalues -- 5.65921 5.68125 5.71491 5.74473 5.79896 Beta virt. eigenvalues -- 5.81207 5.81779 5.83113 5.85931 5.87220 Beta virt. eigenvalues -- 5.90467 5.92508 5.94934 5.96855 5.97764 Beta virt. eigenvalues -- 6.03053 6.03394 6.05326 6.07256 6.10069 Beta virt. eigenvalues -- 6.11521 6.16665 6.28152 6.29002 6.32109 Beta virt. eigenvalues -- 6.37740 6.38991 6.40900 6.44639 6.49376 Beta virt. eigenvalues -- 6.52557 6.56009 6.58386 6.58603 6.61711 Beta virt. eigenvalues -- 6.62218 6.63956 6.64315 6.68395 6.69894 Beta virt. eigenvalues -- 6.71672 6.73943 6.75619 6.77090 6.78404 Beta virt. eigenvalues -- 6.80049 6.84622 6.86093 6.88256 6.92901 Beta virt. eigenvalues -- 6.93604 6.96575 6.99175 7.01455 7.02887 Beta virt. eigenvalues -- 7.05924 7.07717 7.11129 7.14573 7.15276 Beta virt. eigenvalues -- 7.16426 7.18549 7.23832 7.30288 7.33941 Beta virt. eigenvalues -- 7.42936 7.45617 7.47114 7.57558 7.60103 Beta virt. eigenvalues -- 7.63407 7.68198 7.80204 7.85312 8.03063 Beta virt. eigenvalues -- 8.04003 8.19454 8.34476 8.47236 14.41455 Beta virt. eigenvalues -- 15.04790 15.48363 15.74523 17.26650 17.49698 Beta virt. eigenvalues -- 17.88609 18.46092 19.03736 19.67700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.248391 0.427006 0.505649 0.428056 -0.881871 0.052979 2 H 0.427006 0.383546 -0.004187 -0.007081 -0.079916 -0.004874 3 H 0.505649 -0.004187 0.397078 0.001929 -0.110147 -0.048375 4 H 0.428056 -0.007081 0.001929 0.373397 -0.043539 0.005369 5 C -0.881871 -0.079916 -0.110147 -0.043539 6.575449 -0.447990 6 C 0.052979 -0.004874 -0.048375 0.005369 -0.447990 6.945295 7 H -0.006985 -0.000887 0.000223 -0.000348 0.145653 0.124341 8 H -0.090531 -0.009963 -0.028170 -0.000529 -0.116955 0.566877 9 C -0.112818 0.005078 -0.001954 -0.002601 0.067213 -0.592668 10 H -0.021155 -0.000795 -0.003385 0.000007 0.010305 -0.072073 11 C 0.013345 0.000718 0.001165 0.001037 -0.080156 0.044546 12 H -0.001198 -0.000465 0.000308 0.000252 0.000776 -0.032855 13 H 0.001732 0.000128 0.000106 0.000073 -0.010163 0.006197 14 H 0.000336 0.000164 -0.000112 0.000013 -0.015759 -0.004757 15 C -0.108627 0.002980 -0.001897 -0.025093 -0.464957 -0.028033 16 H 0.037170 0.003060 0.002687 -0.000252 -0.138037 -0.041644 17 H -0.021600 -0.001317 -0.000763 -0.004424 0.061186 -0.015765 18 H -0.040382 -0.001399 -0.003722 -0.005671 -0.086778 0.022548 19 O 0.035558 0.001709 0.027537 0.004700 -0.627253 0.136473 20 O 0.002218 0.001527 -0.004324 -0.000910 -0.003890 0.097049 21 H -0.000596 0.000005 -0.000022 -0.000064 0.000514 -0.005801 22 O 0.009286 0.000187 0.001862 0.000180 0.071817 0.038249 23 O 0.000947 0.000121 0.000055 0.000038 -0.000949 0.014101 7 8 9 10 11 12 1 C -0.006985 -0.090531 -0.112818 -0.021155 0.013345 -0.001198 2 H -0.000887 -0.009963 0.005078 -0.000795 0.000718 -0.000465 3 H 0.000223 -0.028170 -0.001954 -0.003385 0.001165 0.000308 4 H -0.000348 -0.000529 -0.002601 0.000007 0.001037 0.000252 5 C 0.145653 -0.116955 0.067213 0.010305 -0.080156 0.000776 6 C 0.124341 0.566877 -0.592668 -0.072073 0.044546 -0.032855 7 H 0.540900 -0.095860 -0.027067 0.019505 -0.040646 0.002140 8 H -0.095860 0.603321 -0.106857 -0.015970 0.007309 -0.001613 9 C -0.027067 -0.106857 7.123702 0.257557 -0.450529 0.019519 10 H 0.019505 -0.015970 0.257557 0.678187 -0.139111 -0.024152 11 C -0.040646 0.007309 -0.450529 -0.139111 6.339879 0.337794 12 H 0.002140 -0.001613 0.019519 -0.024152 0.337794 0.389378 13 H -0.003943 -0.002282 -0.082978 -0.026673 0.469712 -0.007515 14 H -0.018067 0.003771 -0.005237 0.003613 0.427349 -0.032308 15 C -0.018435 0.043371 -0.057566 -0.015683 0.011059 0.013426 16 H 0.003829 -0.001621 -0.007716 -0.016684 0.001386 -0.001918 17 H -0.007037 0.004482 0.010533 -0.003164 -0.000528 -0.000140 18 H 0.001687 0.003050 -0.003076 0.003500 0.002139 0.001698 19 O -0.016901 0.011203 0.065496 0.021884 0.010708 0.001037 20 O -0.008338 0.012515 -0.249973 -0.023979 0.023800 0.002924 21 H 0.001108 -0.000882 0.006860 0.027002 -0.012922 -0.001974 22 O -0.000080 0.042226 -0.587947 0.026579 0.076882 0.005538 23 O 0.004022 -0.018116 -0.182030 -0.010906 0.036271 0.003089 13 14 15 16 17 18 1 C 0.001732 0.000336 -0.108627 0.037170 -0.021600 -0.040382 2 H 0.000128 0.000164 0.002980 0.003060 -0.001317 -0.001399 3 H 0.000106 -0.000112 -0.001897 0.002687 -0.000763 -0.003722 4 H 0.000073 0.000013 -0.025093 -0.000252 -0.004424 -0.005671 5 C -0.010163 -0.015759 -0.464957 -0.138037 0.061186 -0.086778 6 C 0.006197 -0.004757 -0.028033 -0.041644 -0.015765 0.022548 7 H -0.003943 -0.018067 -0.018435 0.003829 -0.007037 0.001687 8 H -0.002282 0.003771 0.043371 -0.001621 0.004482 0.003050 9 C -0.082978 -0.005237 -0.057566 -0.007716 0.010533 -0.003076 10 H -0.026673 0.003613 -0.015683 -0.016684 -0.003164 0.003500 11 C 0.469712 0.427349 0.011059 0.001386 -0.000528 0.002139 12 H -0.007515 -0.032308 0.013426 -0.001918 -0.000140 0.001698 13 H 0.369782 0.018233 -0.001693 -0.002319 -0.000190 -0.000025 14 H 0.018233 0.398345 0.000804 -0.000490 -0.000446 0.000085 15 C -0.001693 0.000804 6.589267 0.419464 0.357995 0.484343 16 H -0.002319 -0.000490 0.419464 0.402480 -0.009466 -0.011262 17 H -0.000190 -0.000446 0.357995 -0.009466 0.374507 0.003067 18 H -0.000025 0.000085 0.484343 -0.011262 0.003067 0.393680 19 O 0.002075 0.001589 0.136788 0.021760 -0.006586 -0.004412 20 O -0.001968 -0.000619 -0.047327 -0.013873 -0.003997 0.008144 21 H -0.001172 0.000560 0.000087 0.000563 0.000050 -0.000036 22 O 0.010693 -0.008532 0.007535 -0.001689 -0.000056 0.000267 23 O -0.000612 -0.009861 -0.002931 0.000823 -0.000155 -0.000114 19 20 21 22 23 1 C 0.035558 0.002218 -0.000596 0.009286 0.000947 2 H 0.001709 0.001527 0.000005 0.000187 0.000121 3 H 0.027537 -0.004324 -0.000022 0.001862 0.000055 4 H 0.004700 -0.000910 -0.000064 0.000180 0.000038 5 C -0.627253 -0.003890 0.000514 0.071817 -0.000949 6 C 0.136473 0.097049 -0.005801 0.038249 0.014101 7 H -0.016901 -0.008338 0.001108 -0.000080 0.004022 8 H 0.011203 0.012515 -0.000882 0.042226 -0.018116 9 C 0.065496 -0.249973 0.006860 -0.587947 -0.182030 10 H 0.021884 -0.023979 0.027002 0.026579 -0.010906 11 C 0.010708 0.023800 -0.012922 0.076882 0.036271 12 H 0.001037 0.002924 -0.001974 0.005538 0.003089 13 H 0.002075 -0.001968 -0.001172 0.010693 -0.000612 14 H 0.001589 -0.000619 0.000560 -0.008532 -0.009861 15 C 0.136788 -0.047327 0.000087 0.007535 -0.002931 16 H 0.021760 -0.013873 0.000563 -0.001689 0.000823 17 H -0.006586 -0.003997 0.000050 -0.000056 -0.000155 18 H -0.004412 0.008144 -0.000036 0.000267 -0.000114 19 O 9.059099 -0.231609 -0.000125 -0.014472 0.004008 20 O -0.231609 9.017310 0.000264 0.001643 0.003304 21 H -0.000125 0.000264 0.567910 0.017448 0.206035 22 O -0.014472 0.001643 0.017448 8.932567 -0.095755 23 O 0.004008 0.003304 0.206035 -0.095755 8.394743 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.021369 -0.004693 0.005730 0.001706 -0.031216 0.011027 2 H -0.004693 -0.000012 -0.000380 -0.000258 0.007817 -0.002606 3 H 0.005730 -0.000380 0.001476 0.000180 -0.009627 0.002516 4 H 0.001706 -0.000258 0.000180 -0.000453 -0.004134 0.001629 5 C -0.031216 0.007817 -0.009627 -0.004134 0.089661 -0.021762 6 C 0.011027 -0.002606 0.002516 0.001629 -0.021762 0.046998 7 H -0.003186 0.000079 -0.000578 0.000028 0.006752 -0.001497 8 H -0.000421 0.000015 0.000101 -0.000001 -0.009619 0.010765 9 C -0.018344 0.000171 -0.003270 -0.000222 0.023919 -0.132976 10 H -0.000523 -0.000205 0.000162 -0.000031 -0.007633 -0.008475 11 C 0.000899 0.000002 0.000155 -0.000051 0.002714 0.009360 12 H 0.000902 -0.000024 0.000104 0.000005 -0.001871 0.004422 13 H 0.000016 -0.000002 0.000004 0.000004 0.000402 -0.000249 14 H -0.000517 -0.000024 -0.000050 -0.000019 0.000717 -0.002025 15 C 0.000415 0.000606 -0.000180 -0.000511 -0.006044 0.015813 16 H -0.001658 0.000115 -0.000148 -0.000063 0.002960 -0.003468 17 H -0.001362 0.000204 -0.000217 -0.000099 0.005384 -0.001817 18 H 0.001796 -0.000187 0.000167 0.000066 -0.006104 0.002304 19 O 0.001638 -0.000587 0.000170 0.001306 -0.008154 -0.020298 20 O 0.009694 -0.000370 0.001458 0.000270 -0.003715 0.038278 21 H -0.000124 -0.000001 -0.000026 -0.000005 -0.000091 -0.000335 22 O 0.003301 -0.000039 0.000570 0.000050 -0.001660 0.019516 23 O 0.000325 -0.000008 0.000082 0.000009 0.000722 -0.000010 7 8 9 10 11 12 1 C -0.003186 -0.000421 -0.018344 -0.000523 0.000899 0.000902 2 H 0.000079 0.000015 0.000171 -0.000205 0.000002 -0.000024 3 H -0.000578 0.000101 -0.003270 0.000162 0.000155 0.000104 4 H 0.000028 -0.000001 -0.000222 -0.000031 -0.000051 0.000005 5 C 0.006752 -0.009619 0.023919 -0.007633 0.002714 -0.001871 6 C -0.001497 0.010765 -0.132976 -0.008475 0.009360 0.004422 7 H 0.011470 -0.001392 0.000737 0.000769 0.003581 -0.001815 8 H -0.001392 -0.000644 0.000281 -0.001241 -0.000750 0.000191 9 C 0.000737 0.000281 0.890549 0.050562 -0.036501 -0.016606 10 H 0.000769 -0.001241 0.050562 -0.063923 0.002702 0.001125 11 C 0.003581 -0.000750 -0.036501 0.002702 0.014042 0.000846 12 H -0.001815 0.000191 -0.016606 0.001125 0.000846 0.002744 13 H -0.000018 -0.000137 -0.004341 -0.000336 0.000932 0.003066 14 H 0.001517 0.000202 0.007097 -0.000786 0.003519 -0.002154 15 C -0.001632 -0.000069 -0.020736 -0.000741 0.002341 0.001444 16 H 0.000578 -0.000185 0.010265 0.000116 -0.001105 -0.001611 17 H 0.000274 -0.000065 0.001361 -0.000367 -0.000016 -0.000140 18 H -0.000262 0.000143 -0.002518 0.000131 0.000145 0.000194 19 O 0.000938 -0.000259 0.053366 0.004621 -0.003837 -0.000778 20 O -0.002270 0.003386 -0.169069 -0.050904 0.012804 0.003430 21 H -0.000019 0.000039 0.004515 0.000747 -0.001205 -0.000165 22 O -0.000394 -0.000002 -0.070426 -0.001097 -0.001203 0.001132 23 O -0.000080 -0.000393 -0.014610 -0.001079 0.005263 0.000986 13 14 15 16 17 18 1 C 0.000016 -0.000517 0.000415 -0.001658 -0.001362 0.001796 2 H -0.000002 -0.000024 0.000606 0.000115 0.000204 -0.000187 3 H 0.000004 -0.000050 -0.000180 -0.000148 -0.000217 0.000167 4 H 0.000004 -0.000019 -0.000511 -0.000063 -0.000099 0.000066 5 C 0.000402 0.000717 -0.006044 0.002960 0.005384 -0.006104 6 C -0.000249 -0.002025 0.015813 -0.003468 -0.001817 0.002304 7 H -0.000018 0.001517 -0.001632 0.000578 0.000274 -0.000262 8 H -0.000137 0.000202 -0.000069 -0.000185 -0.000065 0.000143 9 C -0.004341 0.007097 -0.020736 0.010265 0.001361 -0.002518 10 H -0.000336 -0.000786 -0.000741 0.000116 -0.000367 0.000131 11 C 0.000932 0.003519 0.002341 -0.001105 -0.000016 0.000145 12 H 0.003066 -0.002154 0.001444 -0.001611 -0.000140 0.000194 13 H 0.004047 -0.002611 0.000267 -0.000099 0.000008 0.000016 14 H -0.002611 0.012106 -0.000376 0.000250 0.000094 -0.000052 15 C 0.000267 -0.000376 0.001923 -0.003094 -0.003093 0.002889 16 H -0.000099 0.000250 -0.003094 0.003225 0.000107 -0.000442 17 H 0.000008 0.000094 -0.003093 0.000107 0.001295 -0.000900 18 H 0.000016 -0.000052 0.002889 -0.000442 -0.000900 0.001612 19 O -0.000319 0.000109 -0.006688 0.000439 -0.000621 0.000905 20 O 0.000795 -0.000228 0.011597 -0.003872 -0.000227 0.000119 21 H 0.000020 0.000072 -0.000044 0.000036 0.000000 -0.000004 22 O -0.001045 0.000104 0.001308 -0.000567 -0.000100 0.000109 23 O 0.000880 -0.001405 0.000132 -0.000209 -0.000007 0.000028 19 20 21 22 23 1 C 0.001638 0.009694 -0.000124 0.003301 0.000325 2 H -0.000587 -0.000370 -0.000001 -0.000039 -0.000008 3 H 0.000170 0.001458 -0.000026 0.000570 0.000082 4 H 0.001306 0.000270 -0.000005 0.000050 0.000009 5 C -0.008154 -0.003715 -0.000091 -0.001660 0.000722 6 C -0.020298 0.038278 -0.000335 0.019516 -0.000010 7 H 0.000938 -0.002270 -0.000019 -0.000394 -0.000080 8 H -0.000259 0.003386 0.000039 -0.000002 -0.000393 9 C 0.053366 -0.169069 0.004515 -0.070426 -0.014610 10 H 0.004621 -0.050904 0.000747 -0.001097 -0.001079 11 C -0.003837 0.012804 -0.001205 -0.001203 0.005263 12 H -0.000778 0.003430 -0.000165 0.001132 0.000986 13 H -0.000319 0.000795 0.000020 -0.001045 0.000880 14 H 0.000109 -0.000228 0.000072 0.000104 -0.001405 15 C -0.006688 0.011597 -0.000044 0.001308 0.000132 16 H 0.000439 -0.003872 0.000036 -0.000567 -0.000209 17 H -0.000621 -0.000227 0.000000 -0.000100 -0.000007 18 H 0.000905 0.000119 -0.000004 0.000109 0.000028 19 O 0.071356 -0.039173 0.000552 -0.006942 -0.001185 20 O -0.039173 0.535661 -0.001575 0.015095 0.002370 21 H 0.000552 -0.001575 0.002055 0.000431 -0.001558 22 O -0.006942 0.015095 0.000431 0.136026 -0.008583 23 O -0.001185 0.002370 -0.001558 -0.008583 0.014409 Mulliken charges and spin densities: 1 2 1 C -1.476908 -0.003226 2 H 0.284655 -0.000383 3 H 0.268460 -0.001602 4 H 0.275459 -0.000593 5 C 2.175448 0.029419 6 C -0.759188 -0.032889 7 H 0.401186 0.013581 8 H 0.191224 -0.000055 9 C 0.915061 0.553202 10 H 0.325591 -0.076407 11 C -1.081207 0.014636 12 H 0.326257 -0.004572 13 H 0.262805 0.001299 14 H 0.241328 0.015541 15 C -1.294878 -0.004470 16 H 0.353751 0.001572 17 H 0.263812 -0.000301 18 H 0.232669 0.000158 19 O -0.640265 0.046558 20 O -0.579887 0.363555 21 H 0.195187 0.003314 22 O -0.534430 0.085583 23 O -0.346129 -0.003920 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.648335 -0.005804 5 C 2.175448 0.029419 6 C -0.166779 -0.019363 9 C 0.915061 0.553202 11 C -0.250816 0.026903 15 C -0.444645 -0.003041 19 O -0.640265 0.046558 20 O -0.254297 0.287148 22 O -0.534430 0.085583 23 O -0.150943 -0.000606 APT charges: 1 1 C -2.948141 2 H 0.688448 3 H 0.503139 4 H 0.891658 5 C 1.805755 6 C -1.437898 7 H 0.761994 8 H 0.498965 9 C 0.713332 10 H 0.415269 11 C -2.229633 12 H 0.454054 13 H 0.740733 14 H 0.789183 15 C -2.198089 16 H 0.373505 17 H 0.717283 18 H 0.847174 19 O -0.489858 20 O -0.525266 21 H 0.670707 22 O -0.146974 23 O -0.895342 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.864896 5 C 1.805755 6 C -0.176939 9 C 0.713332 11 C -0.245663 15 C -0.260127 19 O -0.489858 20 O -0.109997 22 O -0.146974 23 O -0.224635 Electronic spatial extent (au): = 1653.5650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5205 Y= 1.7746 Z= -1.6372 Tot= 2.4699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4928 YY= -58.7800 ZZ= -64.7375 XY= -3.0459 XZ= 5.4967 YZ= 0.5992 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8439 YY= 2.5568 ZZ= -3.4007 XY= -3.0459 XZ= 5.4967 YZ= 0.5992 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0630 YYY= -14.1411 ZZZ= -2.5882 XYY= 18.2971 XXY= -10.1471 XXZ= 11.3141 XZZ= 4.7772 YZZ= 0.3769 YYZ= 0.7052 XYZ= -6.7895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1350.9954 YYYY= -404.6863 ZZZZ= -365.2141 XXXY= -28.6079 XXXZ= 18.9764 YYYX= -32.5462 YYYZ= -7.0674 ZZZX= -2.1541 ZZZY= -0.7080 XXYY= -259.1641 XXZZ= -276.8800 YYZZ= -125.5029 XXYZ= -17.0030 YYXZ= 9.4105 ZZXY= -4.4796 N-N= 6.078046724827D+02 E-N=-2.473355168010D+03 KE= 5.336713578351D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.012 3.265 101.679 0.390 -5.115 109.630 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00170 -1.91643 -0.68383 -0.63925 2 H(1) -0.00019 -0.86625 -0.30910 -0.28895 3 H(1) -0.00001 -0.05690 -0.02030 -0.01898 4 H(1) 0.00002 0.07163 0.02556 0.02389 5 C(13) 0.00202 2.27267 0.81095 0.75808 6 C(13) 0.00252 2.83371 1.01114 0.94522 7 H(1) 0.00916 40.93724 14.60742 13.65519 8 H(1) 0.00099 4.41077 1.57387 1.47127 9 C(13) 0.09931 111.64730 39.83853 37.24153 10 H(1) -0.01909 -85.30799 -30.44001 -28.45568 11 C(13) 0.01369 15.38673 5.49037 5.13246 12 H(1) 0.00032 1.41501 0.50491 0.47200 13 H(1) 0.00233 10.39900 3.71062 3.46873 14 H(1) 0.01318 58.91369 21.02187 19.65149 15 C(13) -0.00067 -0.75190 -0.26830 -0.25081 16 H(1) -0.00006 -0.25429 -0.09074 -0.08482 17 H(1) -0.00010 -0.44869 -0.16010 -0.14967 18 H(1) 0.00030 1.32889 0.47418 0.44327 19 O(17) 0.01608 -9.75062 -3.47926 -3.25246 20 O(17) 0.03842 -23.28973 -8.31035 -7.76862 21 H(1) 0.00092 4.09005 1.45943 1.36429 22 O(17) 0.01633 -9.90146 -3.53309 -3.30277 23 O(17) 0.02370 -14.36943 -5.12737 -4.79313 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001746 -0.002429 0.000682 2 Atom 0.001744 -0.001899 0.000155 3 Atom 0.000855 -0.001456 0.000602 4 Atom 0.002844 -0.001842 -0.001003 5 Atom 0.013528 -0.017727 0.004199 6 Atom -0.007044 -0.014685 0.021729 7 Atom -0.000659 -0.000566 0.001226 8 Atom -0.001896 -0.004061 0.005957 9 Atom -0.284473 -0.154153 0.438626 10 Atom -0.012252 -0.062731 0.074983 11 Atom -0.010634 0.034246 -0.023612 12 Atom -0.007859 0.012847 -0.004988 13 Atom 0.004688 -0.000918 -0.003770 14 Atom -0.004008 0.004642 -0.000634 15 Atom 0.001815 0.001582 -0.003396 16 Atom 0.000440 0.003461 -0.003902 17 Atom 0.001595 0.000251 -0.001846 18 Atom 0.003541 -0.001004 -0.002538 19 Atom 0.169983 -0.149584 -0.020400 20 Atom 0.262407 -0.628110 0.365703 21 Atom 0.002979 0.000033 -0.003012 22 Atom 0.078603 -0.148594 0.069990 23 Atom -0.032336 -0.000846 0.033181 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000819 0.002919 0.000209 2 Atom 0.000083 0.002305 -0.000204 3 Atom 0.001969 0.002518 0.001348 4 Atom 0.000738 0.001926 0.000063 5 Atom 0.015986 -0.021604 -0.017564 6 Atom -0.000284 0.003467 -0.011184 7 Atom -0.003864 0.005704 -0.003731 8 Atom 0.002201 0.006446 0.002750 9 Atom 0.104131 -0.202170 -0.389986 10 Atom 0.069985 -0.124573 -0.095539 11 Atom 0.027081 -0.001228 -0.004195 12 Atom -0.000398 -0.001634 0.004752 13 Atom 0.009972 0.005670 0.004183 14 Atom 0.005741 -0.002677 -0.003051 15 Atom -0.006139 -0.000648 0.000868 16 Atom -0.005993 -0.002179 0.000637 17 Atom -0.003077 0.000422 -0.000955 18 Atom -0.002961 -0.000665 -0.000088 19 Atom 0.023562 -0.243978 -0.061630 20 Atom 0.488912 -1.143761 -0.491031 21 Atom -0.006435 0.002070 -0.001934 22 Atom 0.229398 -0.338991 -0.223291 23 Atom -0.013015 0.017625 -0.017311 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -0.357 -0.127 -0.119 -0.3166 0.9230 0.2188 1 C(13) Bbb -0.0016 -0.216 -0.077 -0.072 -0.5577 -0.3677 0.7442 Bcc 0.0043 0.573 0.204 0.191 0.7673 0.1136 0.6311 Baa -0.0020 -1.062 -0.379 -0.354 -0.2205 0.9199 0.3243 2 H(1) Bbb -0.0014 -0.745 -0.266 -0.249 -0.5375 -0.3920 0.7466 Bcc 0.0034 1.808 0.645 0.603 0.8140 -0.0096 0.5808 Baa -0.0026 -1.381 -0.493 -0.461 -0.5271 0.8478 0.0579 3 H(1) Bbb -0.0016 -0.876 -0.312 -0.292 -0.5022 -0.3657 0.7836 Bcc 0.0042 2.256 0.805 0.753 0.6855 0.3840 0.6185 Baa -0.0021 -1.120 -0.400 -0.373 -0.3201 0.7938 0.5172 4 H(1) Bbb -0.0016 -0.872 -0.311 -0.291 -0.2327 -0.5951 0.7692 Bcc 0.0037 1.991 0.711 0.664 0.9184 0.1258 0.3752 Baa -0.0280 -3.753 -1.339 -1.252 -0.1406 0.9056 0.4001 5 C(13) Bbb -0.0125 -1.678 -0.599 -0.560 0.6950 -0.1975 0.6913 Bcc 0.0405 5.431 1.938 1.812 0.7051 0.3753 -0.6017 Baa -0.0179 -2.400 -0.857 -0.801 -0.0632 0.9590 0.2763 6 C(13) Bbb -0.0074 -0.988 -0.353 -0.330 0.9924 0.0896 -0.0838 Bcc 0.0253 3.388 1.209 1.130 0.1051 -0.2689 0.9574 Baa -0.0056 -2.992 -1.068 -0.998 0.8032 0.2005 -0.5610 7 H(1) Bbb -0.0034 -1.833 -0.654 -0.611 0.1418 0.8502 0.5069 Bcc 0.0090 4.825 1.722 1.610 0.5786 -0.4867 0.6545 Baa -0.0058 -3.118 -1.113 -1.040 0.8065 -0.4935 -0.3255 8 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.3402 0.8377 -0.4272 Bcc 0.0104 5.557 1.983 1.853 0.4835 0.2338 0.8435 Baa -0.3486 -46.784 -16.694 -15.605 -0.2879 0.8855 0.3647 9 C(13) Bbb -0.3367 -45.188 -16.124 -15.073 0.9301 0.1678 0.3269 Bcc 0.6854 91.972 32.818 30.678 -0.2283 -0.4333 0.8719 Baa -0.1136 -60.617 -21.630 -20.220 -0.3289 0.9121 0.2448 10 H(1) Bbb -0.1004 -53.575 -19.117 -17.871 0.7791 0.1155 0.6162 Bcc 0.2140 114.192 40.747 38.090 -0.5338 -0.3934 0.7485 Baa -0.0243 -3.266 -1.165 -1.089 -0.4926 0.2865 0.8218 11 C(13) Bbb -0.0229 -3.073 -1.097 -1.025 0.7599 -0.3185 0.5666 Bcc 0.0472 6.339 2.262 2.114 0.4241 0.9036 -0.0608 Baa -0.0087 -4.667 -1.665 -1.557 0.8651 -0.0925 0.4930 12 H(1) Bbb -0.0053 -2.836 -1.012 -0.946 -0.5004 -0.2294 0.8349 Bcc 0.0141 7.503 2.677 2.503 -0.0359 0.9689 0.2447 Baa -0.0085 -4.523 -1.614 -1.509 -0.6139 0.7885 0.0387 13 H(1) Bbb -0.0064 -3.428 -1.223 -1.143 -0.2565 -0.2456 0.9348 Bcc 0.0149 7.951 2.837 2.652 0.7466 0.5639 0.3530 Baa -0.0071 -3.772 -1.346 -1.258 0.9004 -0.3922 0.1886 14 H(1) Bbb -0.0020 -1.082 -0.386 -0.361 -0.0068 0.4207 0.9072 Bcc 0.0091 4.854 1.732 1.619 0.4351 0.8181 -0.3761 Baa -0.0045 -0.600 -0.214 -0.200 0.6802 0.7139 -0.1664 15 C(13) Bbb -0.0035 -0.466 -0.166 -0.155 0.1833 0.0542 0.9816 Bcc 0.0079 1.065 0.380 0.355 0.7097 -0.6982 -0.0940 Baa -0.0055 -2.944 -1.050 -0.982 0.6210 0.3653 0.6935 16 H(1) Bbb -0.0029 -1.543 -0.551 -0.515 -0.4794 -0.5229 0.7048 Bcc 0.0084 4.487 1.601 1.497 -0.6201 0.7702 0.1496 Baa -0.0026 -1.386 -0.494 -0.462 0.4289 0.6676 0.6086 17 H(1) Bbb -0.0016 -0.864 -0.308 -0.288 -0.4842 -0.3989 0.7787 Bcc 0.0042 2.249 0.803 0.750 0.7627 -0.6286 0.1521 Baa -0.0029 -1.546 -0.552 -0.516 0.3358 0.5601 0.7573 18 H(1) Bbb -0.0021 -1.145 -0.408 -0.382 0.2904 0.7033 -0.6489 Bcc 0.0050 2.690 0.960 0.897 0.8961 -0.4378 -0.0735 Baa -0.2119 15.334 5.471 5.115 0.4253 0.5500 0.7188 19 O(17) Bbb -0.1308 9.463 3.377 3.157 -0.3910 0.8279 -0.4021 Bcc 0.3427 -24.797 -8.848 -8.271 0.8162 0.1101 -0.5671 Baa -0.8479 61.353 21.892 20.465 -0.6055 0.7496 -0.2673 20 O(17) Bbb -0.8201 59.343 21.175 19.795 0.4407 0.5955 0.6717 Bcc 1.6680 -120.696 -43.067 -40.260 -0.6627 -0.2889 0.6909 Baa -0.0051 -2.736 -0.976 -0.913 0.5921 0.7927 0.1451 21 H(1) Bbb -0.0037 -1.950 -0.696 -0.651 -0.2729 0.0279 0.9616 Bcc 0.0088 4.687 1.672 1.563 0.7582 -0.6090 0.2329 Baa -0.2937 21.253 7.584 7.089 -0.3431 0.9086 0.2381 22 O(17) Bbb -0.2646 19.144 6.831 6.386 0.6790 0.0648 0.7312 Bcc 0.5583 -40.397 -14.415 -13.475 0.6490 0.4125 -0.6392 Baa -0.0389 2.816 1.005 0.939 0.9533 0.2469 -0.1738 23 O(17) Bbb -0.0073 0.530 0.189 0.177 -0.1484 0.8844 0.4425 Bcc 0.0462 -3.346 -1.194 -1.116 0.2629 -0.3961 0.8798 --------------------------------------------------------------------------------- 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 0.000839049 0.000909764 0.000285627 2 1 0.001313715 -0.001990262 0.002979152 3 1 -0.000609039 0.003342880 0.001778308 4 1 0.003390072 0.001029173 -0.001541515 5 6 0.002803112 -0.004606649 0.003748191 6 6 -0.000958400 0.000526989 0.001623573 7 1 0.000690206 -0.003139035 0.002358591 8 1 -0.000261710 0.002277130 0.003165890 9 6 0.003800105 -0.002219408 -0.008083073 10 1 -0.008460577 -0.003855772 0.007729890 11 6 -0.000638390 -0.000414164 0.000231770 12 1 0.001733009 -0.002872633 -0.001664733 13 1 -0.003258921 -0.000086739 -0.002092798 14 1 -0.001746370 -0.002616917 0.003268617 15 6 0.000338303 -0.000683768 -0.000915050 16 1 -0.001521810 -0.001877522 -0.002413065 17 1 0.001317263 -0.002990135 0.002006670 18 1 0.003042747 0.000544487 -0.002356664 19 8 0.007688969 0.012201106 0.004139527 20 8 -0.002341565 -0.000530252 -0.018194039 21 1 0.001351349 0.011046925 -0.004561763 22 8 0.007752179 0.004090382 0.013317567 23 8 -0.016263296 -0.008085579 -0.004810674 ------------------------------------------------------------------- Cartesian Forces: Max 0.018194039 RMS 0.005053004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017806611 RMS 0.003873599 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17030 0.00081 0.00203 0.00239 0.00280 Eigenvalues --- 0.00458 0.01075 0.01807 0.03043 0.03435 Eigenvalues --- 0.03796 0.03916 0.04338 0.04413 0.04466 Eigenvalues --- 0.04530 0.04623 0.05586 0.05613 0.07298 Eigenvalues --- 0.07313 0.07756 0.10289 0.11547 0.11982 Eigenvalues --- 0.12052 0.12371 0.13092 0.13830 0.14197 Eigenvalues --- 0.14365 0.14767 0.15375 0.16518 0.17468 Eigenvalues --- 0.18617 0.19367 0.21849 0.22819 0.23647 Eigenvalues --- 0.25603 0.26130 0.27549 0.27762 0.29105 Eigenvalues --- 0.31222 0.31319 0.32203 0.32403 0.32972 Eigenvalues --- 0.33082 0.33141 0.33248 0.33394 0.33614 Eigenvalues --- 0.33769 0.34160 0.34197 0.42074 0.48042 Eigenvalues --- 0.59367 0.77256 1.35879 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94348 0.16187 0.09438 -0.08773 0.07010 D44 A34 D36 D37 D41 1 -0.06755 0.05792 -0.05490 -0.04925 0.04863 RFO step: Lambda0=5.334082416D-04 Lambda=-4.87489471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04839582 RMS(Int)= 0.00136853 Iteration 2 RMS(Cart)= 0.00137592 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07078 -0.00377 0.00000 -0.01140 -0.01140 2.05939 R2 2.06938 -0.00378 0.00000 -0.01086 -0.01086 2.05852 R3 2.06885 -0.00381 0.00000 -0.01078 -0.01078 2.05807 R4 2.89114 -0.00685 0.00000 -0.02106 -0.02106 2.87007 R5 2.95974 -0.00815 0.00000 -0.02411 -0.02411 2.93563 R6 2.89598 -0.00691 0.00000 -0.01809 -0.01809 2.87790 R7 2.73359 -0.01051 0.00000 -0.03054 -0.03054 2.70306 R8 2.07556 -0.00394 0.00000 -0.01209 -0.01209 2.06347 R9 2.07042 -0.00385 0.00000 -0.01127 -0.01127 2.05914 R10 2.88045 -0.00853 0.00000 -0.02420 -0.02420 2.85625 R11 2.85929 -0.00700 0.00000 -0.01464 -0.01464 2.84465 R12 2.64784 -0.01077 0.00000 -0.01785 -0.01785 2.62999 R13 2.24970 -0.01207 0.00000 0.04509 0.04509 2.29479 R14 2.06798 -0.00362 0.00000 -0.01036 -0.01036 2.05762 R15 2.06421 -0.00383 0.00000 -0.01114 -0.01114 2.05307 R16 2.07970 -0.00444 0.00000 -0.01355 -0.01355 2.06615 R17 2.06415 -0.00325 0.00000 -0.00983 -0.00983 2.05433 R18 2.07166 -0.00379 0.00000 -0.01166 -0.01166 2.06000 R19 2.06952 -0.00385 0.00000 -0.01098 -0.01098 2.05853 R20 2.68847 -0.01563 0.00000 -0.07152 -0.07152 2.61695 R21 1.84516 -0.01200 0.00000 -0.02400 -0.02400 1.82116 R22 2.75265 -0.01781 0.00000 -0.07215 -0.07215 2.68050 A1 1.89337 0.00062 0.00000 0.00218 0.00217 1.89553 A2 1.89257 0.00061 0.00000 0.00259 0.00259 1.89515 A3 1.92211 -0.00059 0.00000 -0.00345 -0.00346 1.91865 A4 1.89461 0.00071 0.00000 0.00353 0.00353 1.89814 A5 1.93142 -0.00066 0.00000 -0.00338 -0.00338 1.92804 A6 1.92882 -0.00062 0.00000 -0.00119 -0.00119 1.92763 A7 1.92512 -0.00043 0.00000 -0.00020 -0.00021 1.92491 A8 1.94011 0.00067 0.00000 0.00005 0.00001 1.94011 A9 1.80903 0.00016 0.00000 0.01014 0.01014 1.81916 A10 1.96705 -0.00067 0.00000 -0.00925 -0.00925 1.95779 A11 1.87206 0.00060 0.00000 -0.00276 -0.00276 1.86930 A12 1.94300 -0.00027 0.00000 0.00355 0.00351 1.94651 A13 1.89879 0.00051 0.00000 -0.00138 -0.00140 1.89739 A14 1.88555 0.00082 0.00000 0.00277 0.00278 1.88833 A15 1.99241 -0.00252 0.00000 -0.01434 -0.01436 1.97805 A16 1.87911 0.00006 0.00000 0.00625 0.00623 1.88534 A17 1.92056 0.00062 0.00000 0.00313 0.00307 1.92364 A18 1.88392 0.00064 0.00000 0.00476 0.00475 1.88867 A19 2.08272 -0.00152 0.00000 -0.01685 -0.01685 2.06588 A20 1.85842 0.00098 0.00000 0.01218 0.01219 1.87061 A21 2.01656 0.00091 0.00000 0.00426 0.00431 2.02087 A22 1.92061 -0.00116 0.00000 -0.00866 -0.00867 1.91194 A23 1.94372 -0.00025 0.00000 0.00121 0.00121 1.94493 A24 1.92002 -0.00099 0.00000 -0.00291 -0.00293 1.91709 A25 1.89830 0.00070 0.00000 0.00193 0.00193 1.90022 A26 1.88973 0.00091 0.00000 0.00278 0.00275 1.89249 A27 1.89032 0.00088 0.00000 0.00598 0.00598 1.89631 A28 1.95546 -0.00124 0.00000 -0.00424 -0.00425 1.95121 A29 1.91807 -0.00050 0.00000 -0.00457 -0.00457 1.91349 A30 1.91606 -0.00037 0.00000 0.00059 0.00059 1.91666 A31 1.89687 0.00078 0.00000 0.00215 0.00213 1.89901 A32 1.88228 0.00086 0.00000 0.00367 0.00367 1.88595 A33 1.89375 0.00055 0.00000 0.00278 0.00278 1.89653 A34 1.91010 -0.00176 0.00000 0.00549 0.00549 1.91559 A35 1.73305 0.00077 0.00000 0.00815 0.00815 1.74120 A36 1.91715 -0.00356 0.00000 0.00006 0.00006 1.91721 A37 1.74258 -0.00097 0.00000 0.02044 0.02044 1.76302 D1 -1.02397 0.00044 0.00000 0.00758 0.00758 -1.01638 D2 1.17106 -0.00026 0.00000 -0.00456 -0.00457 1.16649 D3 -3.02316 -0.00015 0.00000 0.00559 0.00559 -3.01757 D4 1.06934 0.00041 0.00000 0.00589 0.00590 1.07524 D5 -3.01882 -0.00029 0.00000 -0.00624 -0.00625 -3.02507 D6 -0.92985 -0.00019 0.00000 0.00391 0.00391 -0.92595 D7 -3.11462 0.00046 0.00000 0.00733 0.00733 -3.10728 D8 -0.91959 -0.00024 0.00000 -0.00481 -0.00482 -0.92441 D9 1.16938 -0.00013 0.00000 0.00534 0.00534 1.17472 D10 1.42391 0.00038 0.00000 -0.01653 -0.01654 1.40737 D11 -0.61129 -0.00041 0.00000 -0.02470 -0.02469 -0.63598 D12 -2.70691 -0.00019 0.00000 -0.02357 -0.02356 -2.73047 D13 -0.75582 0.00032 0.00000 -0.00957 -0.00958 -0.76540 D14 -2.79101 -0.00046 0.00000 -0.01774 -0.01773 -2.80875 D15 1.39655 -0.00025 0.00000 -0.01661 -0.01660 1.37996 D16 -2.90038 0.00068 0.00000 -0.00619 -0.00622 -2.90660 D17 1.34760 -0.00011 0.00000 -0.01436 -0.01437 1.33324 D18 -0.74802 0.00011 0.00000 -0.01323 -0.01323 -0.76125 D19 3.11533 0.00044 0.00000 0.01403 0.01402 3.12936 D20 -1.05716 0.00027 0.00000 0.01079 0.01079 -1.04637 D21 1.02442 0.00041 0.00000 0.01176 0.01176 1.03618 D22 -0.99633 -0.00011 0.00000 0.00682 0.00682 -0.98951 D23 1.11436 -0.00029 0.00000 0.00358 0.00359 1.11795 D24 -3.08724 -0.00015 0.00000 0.00454 0.00455 -3.08269 D25 1.10805 0.00000 0.00000 -0.00068 -0.00069 1.10736 D26 -3.06444 -0.00018 0.00000 -0.00392 -0.00392 -3.06836 D27 -0.98286 -0.00004 0.00000 -0.00295 -0.00296 -0.98582 D28 -3.05780 0.00068 0.00000 0.01522 0.01520 -3.04260 D29 1.18857 0.00084 0.00000 0.01185 0.01185 1.20042 D30 -0.97081 0.00144 0.00000 0.02301 0.02303 -0.94778 D31 -1.85009 0.00093 0.00000 0.01539 0.01537 -1.83472 D32 2.11187 -0.00002 0.00000 0.01203 0.01204 2.12391 D33 0.29045 0.00026 0.00000 0.00565 0.00562 0.29607 D34 -2.03077 -0.00069 0.00000 0.00229 0.00229 -2.02848 D35 2.33656 0.00104 0.00000 0.01762 0.01761 2.35417 D36 0.01533 0.00009 0.00000 0.01426 0.01429 0.02962 D37 0.94640 -0.00055 0.00000 -0.01001 -0.01001 0.93639 D38 3.05286 -0.00062 0.00000 -0.01260 -0.01260 3.04026 D39 -1.13427 -0.00034 0.00000 -0.00625 -0.00626 -1.14053 D40 -3.08558 0.00037 0.00000 -0.00421 -0.00420 -3.08977 D41 -0.97911 0.00030 0.00000 -0.00680 -0.00679 -0.98590 D42 1.11695 0.00058 0.00000 -0.00044 -0.00045 1.11650 D43 -3.01377 -0.00041 0.00000 0.00978 0.00981 -3.00396 D44 0.91264 -0.00001 0.00000 0.01813 0.01810 0.93074 D45 -0.94533 0.00133 0.00000 0.01852 0.01852 -0.92682 D46 1.88713 -0.00123 0.00000 -0.13395 -0.13395 1.75318 Item Value Threshold Converged? Maximum Force 0.017807 0.000450 NO RMS Force 0.003874 0.000300 NO Maximum Displacement 0.172358 0.001800 NO RMS Displacement 0.048237 0.001200 NO Predicted change in Energy=-2.268940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591087 -0.616310 -1.047372 2 1 0 -2.847666 0.085203 -1.840887 3 1 0 -2.257631 -1.548418 -1.501909 4 1 0 -3.484580 -0.814576 -0.457064 5 6 0 -1.496412 -0.030625 -0.172531 6 6 0 -0.241157 0.296737 -1.027182 7 1 0 -0.400007 1.252263 -1.531236 8 1 0 -0.138767 -0.474135 -1.790471 9 6 0 1.037389 0.337122 -0.222069 10 1 0 0.606230 -0.165023 0.910650 11 6 0 1.643562 1.679050 0.090625 12 1 0 0.897061 2.314481 0.564486 13 1 0 2.497327 1.583808 0.755730 14 1 0 1.972401 2.162130 -0.833462 15 6 0 -1.999084 1.182610 0.598611 16 1 0 -1.226787 1.602948 1.237879 17 1 0 -2.331779 1.949371 -0.101188 18 1 0 -2.840524 0.897022 1.228735 19 8 0 -1.139104 -1.100509 0.707077 20 8 0 -0.228728 -0.648846 1.647809 21 1 0 2.836554 -1.552347 0.524008 22 8 0 1.901322 -0.603404 -0.775195 23 8 0 3.049865 -0.743587 0.045311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089780 0.000000 3 H 1.089322 1.769680 0.000000 4 H 1.089083 1.769245 1.770771 0.000000 5 C 1.518778 2.150050 2.156478 2.156003 0.000000 6 C 2.521156 2.738749 2.774189 3.475606 1.553466 7 H 2.920021 2.729276 3.360869 3.865263 2.166560 8 H 2.566376 2.766502 2.393102 3.617781 2.158155 9 C 3.841353 4.216360 4.006296 4.672241 2.560828 10 H 3.776287 4.423004 3.991982 4.362027 2.369060 11 C 4.949340 5.142200 5.307733 5.728523 3.584923 12 H 4.832680 4.977798 5.398523 5.480268 3.430951 13 H 5.829549 6.128391 6.125145 6.557920 4.406587 14 H 5.347046 5.344303 5.666406 6.227446 4.156641 15 C 2.509151 2.806340 3.455075 2.703682 1.522918 16 H 3.465370 3.795998 4.301184 3.716837 2.174975 17 H 2.746857 2.601502 3.768560 3.015792 2.150189 18 H 2.744641 3.175166 3.711652 2.487226 2.151909 19 O 2.328260 3.288954 2.516217 2.634054 1.430395 20 O 3.584104 4.423649 3.853103 3.880532 2.302794 21 H 5.727537 6.370608 5.482251 6.439218 4.644932 22 O 4.500665 4.915564 4.326437 5.399420 3.497982 23 O 5.747216 6.247039 5.586694 6.554112 4.606994 6 7 8 9 10 6 C 0.000000 7 H 1.091940 0.000000 8 H 1.089650 1.765191 0.000000 9 C 1.511463 2.148839 2.121643 0.000000 10 H 2.164828 2.997335 2.818976 1.311907 0.000000 11 C 2.590840 2.643625 3.369188 1.505322 2.269164 12 H 2.810736 2.683792 3.794093 2.132676 2.520387 13 H 3.512068 3.706032 4.203244 2.154469 2.580438 14 H 2.901217 2.634970 3.510383 2.139790 3.213097 15 C 2.553092 2.664235 3.451565 3.257075 2.949770 16 H 2.794308 2.911107 3.830009 2.976618 2.567635 17 H 2.821235 2.502547 3.679180 3.737012 3.758508 18 H 3.493739 3.701319 4.277285 4.178101 3.620667 19 O 2.401303 3.330442 2.762384 2.768973 1.990669 20 O 2.837228 3.708083 3.443892 2.464068 1.214349 21 H 3.911216 4.750283 3.920700 2.713617 2.654902 22 O 2.337514 3.051428 2.282424 1.391732 2.170603 23 O 3.614324 4.286085 3.689183 2.299887 2.656106 11 12 13 14 15 11 C 0.000000 12 H 1.088843 0.000000 13 H 1.086439 1.769550 0.000000 14 H 1.093360 1.770261 1.770744 0.000000 15 C 3.711250 3.109655 4.517007 4.333934 0.000000 16 H 3.092069 2.338903 3.755244 3.852005 1.087102 17 H 3.989136 3.316902 4.918151 4.371208 1.090105 18 H 4.691896 4.052155 5.402597 5.386780 1.089329 19 O 3.981104 3.978499 4.520127 4.764402 2.442122 20 O 3.368886 3.349969 3.634821 4.347788 2.754852 21 H 3.471740 4.326156 3.162948 4.048064 5.555983 22 O 2.454727 3.364125 2.735480 2.767061 4.504482 23 O 2.801590 3.775696 2.495348 3.221235 5.432150 16 17 18 19 20 16 H 0.000000 17 H 1.770345 0.000000 18 H 1.761409 1.770581 0.000000 19 O 2.756468 3.373060 2.675273 0.000000 20 O 2.496946 3.772605 3.063790 1.384833 0.000000 21 H 5.193865 6.274119 6.222962 4.005437 3.387506 22 O 4.324988 4.988998 5.362100 3.418835 3.226473 23 O 5.021772 6.019599 6.228062 4.255911 3.650499 21 22 23 21 H 0.000000 22 O 1.860935 0.000000 23 O 0.963714 1.418461 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595464 -0.575131 -1.052889 2 1 0 -2.853679 0.152099 -1.822358 3 1 0 -2.264170 -1.492193 -1.538547 4 1 0 -3.487439 -0.791809 -0.466771 5 6 0 -1.497745 -0.019189 -0.162594 6 6 0 -0.244651 0.334840 -1.009752 7 1 0 -0.404072 1.306426 -1.481915 8 1 0 -0.145160 -0.410813 -1.798068 9 6 0 1.036239 0.347895 -0.207462 10 1 0 0.607875 -0.190570 0.909525 11 6 0 1.644537 1.678413 0.147067 12 1 0 0.899983 2.298665 0.643561 13 1 0 2.500121 1.560829 0.806232 14 1 0 1.971162 2.191103 -0.761725 15 6 0 -1.997088 1.168664 0.649158 16 1 0 -1.222573 1.567295 1.299550 17 1 0 -2.331090 1.958113 -0.024297 18 1 0 -2.836976 0.863370 1.272072 19 8 0 -1.138892 -1.117483 0.680617 20 8 0 -0.225404 -0.697490 1.632933 21 1 0 2.835808 -1.566379 0.471379 22 8 0 1.897718 -0.574801 -0.793469 23 8 0 3.048483 -0.742612 0.018694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1550961 0.8453934 0.8199522 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.9542865743 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 614.9384774866 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.78D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.019097 -0.001375 0.000090 Ang= -2.19 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) = -537.147632461 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0057 = 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 -0.000144754 0.000107605 -0.000103219 2 1 0.000022078 -0.000004923 -0.000009197 3 1 0.000003195 -0.000004580 -0.000008617 4 1 -0.000022104 0.000015586 -0.000005735 5 6 -0.000327611 0.000242589 -0.000247875 6 6 -0.000109993 0.000073467 -0.000124658 7 1 -0.000051648 -0.000065326 -0.000109545 8 1 0.000046888 -0.000134906 0.000116176 9 6 0.000147969 0.000344831 -0.000236469 10 1 0.000116448 -0.000230161 0.000122371 11 6 0.000100370 0.000200105 -0.000168389 12 1 0.000161618 0.000018955 -0.000080995 13 1 -0.000004890 -0.000014101 0.000058842 14 1 0.000042132 0.000060236 -0.000001788 15 6 0.000078274 0.000026212 0.000205214 16 1 -0.000241006 0.000060630 -0.000076935 17 1 -0.000012129 -0.000026749 -0.000007981 18 1 -0.000005179 -0.000010647 0.000024462 19 8 -0.000444759 -0.000691604 -0.000675951 20 8 0.000220205 -0.000023317 0.001637627 21 1 -0.000114404 -0.000230690 0.000538480 22 8 -0.001168434 0.000558266 -0.001548199 23 8 0.001707733 -0.000271477 0.000702382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707733 RMS 0.000428219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002736549 RMS 0.000564580 Search for a saddle point. Step number 2 out of a maximum of 115 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 --- -0.16829 0.00002 0.00085 0.00209 0.00242 Eigenvalues --- 0.00281 0.01077 0.01808 0.03042 0.03443 Eigenvalues --- 0.03783 0.03934 0.04338 0.04414 0.04467 Eigenvalues --- 0.04530 0.04626 0.05586 0.05614 0.07306 Eigenvalues --- 0.07331 0.07755 0.10303 0.11549 0.11982 Eigenvalues --- 0.12054 0.12371 0.13113 0.13833 0.14197 Eigenvalues --- 0.14365 0.14767 0.15375 0.16607 0.17639 Eigenvalues --- 0.18635 0.19367 0.21849 0.22832 0.23775 Eigenvalues --- 0.25666 0.26137 0.27549 0.28025 0.29279 Eigenvalues --- 0.31210 0.31429 0.32197 0.32406 0.32972 Eigenvalues --- 0.33083 0.33141 0.33250 0.33397 0.33613 Eigenvalues --- 0.33778 0.34151 0.34229 0.42288 0.48100 Eigenvalues --- 0.59366 0.77285 1.36778 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94476 0.15590 0.09091 -0.08867 0.06993 D44 A34 D36 D37 D33 1 -0.06793 0.05671 -0.05422 -0.05041 0.04904 RFO step: Lambda0=7.229904873D-06 Lambda=-7.24038602D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09492425 RMS(Int)= 0.06097407 Iteration 2 RMS(Cart)= 0.03253484 RMS(Int)= 0.04149539 Iteration 3 RMS(Cart)= 0.03285045 RMS(Int)= 0.02213444 Iteration 4 RMS(Cart)= 0.03294309 RMS(Int)= 0.00418088 Iteration 5 RMS(Cart)= 0.00518184 RMS(Int)= 0.00008403 Iteration 6 RMS(Cart)= 0.00009328 RMS(Int)= 0.00004203 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00000 0.00000 -0.00098 -0.00098 2.05841 R2 2.05852 0.00001 0.00000 -0.00050 -0.00050 2.05802 R3 2.05807 0.00001 0.00000 -0.00063 -0.00063 2.05743 R4 2.87007 0.00013 0.00000 -0.00056 -0.00056 2.86952 R5 2.93563 0.00120 0.00000 0.00162 0.00162 2.93725 R6 2.87790 0.00017 0.00000 -0.00049 -0.00049 2.87741 R7 2.70306 0.00135 0.00000 0.00596 0.00596 2.70901 R8 2.06347 0.00000 0.00000 -0.00078 -0.00078 2.06269 R9 2.05914 0.00002 0.00000 -0.00046 -0.00046 2.05868 R10 2.85625 0.00036 0.00000 -0.00207 -0.00207 2.85418 R11 2.84465 0.00032 0.00000 0.00081 0.00081 2.84546 R12 2.62999 0.00035 0.00000 0.00611 0.00611 2.63611 R13 2.29479 -0.00009 0.00000 0.01046 0.01046 2.30524 R14 2.05762 -0.00014 0.00000 -0.00201 -0.00201 2.05561 R15 2.05307 0.00003 0.00000 0.00031 0.00031 2.05338 R16 2.06615 0.00004 0.00000 -0.00071 -0.00071 2.06545 R17 2.05433 -0.00019 0.00000 -0.00304 -0.00304 2.05128 R18 2.06000 -0.00001 0.00000 -0.00058 -0.00058 2.05942 R19 2.05853 0.00002 0.00000 -0.00053 -0.00053 2.05800 R20 2.61695 0.00133 0.00000 0.01292 0.01292 2.62988 R21 1.82116 0.00049 0.00000 0.01011 0.01011 1.83126 R22 2.68050 0.00206 0.00000 0.01524 0.01524 2.69574 A1 1.89553 0.00000 0.00000 -0.00127 -0.00127 1.89426 A2 1.89515 0.00000 0.00000 0.00100 0.00101 1.89616 A3 1.91865 -0.00002 0.00000 -0.00360 -0.00360 1.91505 A4 1.89814 0.00000 0.00000 0.00122 0.00121 1.89936 A5 1.92804 0.00000 0.00000 0.00043 0.00042 1.92846 A6 1.92763 0.00002 0.00000 0.00222 0.00222 1.92985 A7 1.92491 -0.00070 0.00000 -0.00440 -0.00439 1.92053 A8 1.94011 0.00020 0.00000 -0.00472 -0.00472 1.93539 A9 1.81916 -0.00033 0.00000 0.00916 0.00912 1.82828 A10 1.95779 0.00018 0.00000 0.00865 0.00866 1.96645 A11 1.86930 0.00091 0.00000 -0.01514 -0.01513 1.85416 A12 1.94651 -0.00028 0.00000 0.00599 0.00601 1.95252 A13 1.89739 -0.00063 0.00000 0.00407 0.00408 1.90147 A14 1.88833 -0.00081 0.00000 -0.01443 -0.01457 1.87376 A15 1.97805 0.00252 0.00000 -0.00624 -0.00635 1.97170 A16 1.88534 0.00034 0.00000 0.01044 0.01049 1.89583 A17 1.92364 -0.00085 0.00000 0.01537 0.01538 1.93902 A18 1.88867 -0.00063 0.00000 -0.00899 -0.00918 1.87949 A19 2.06588 0.00026 0.00000 0.01756 0.01755 2.08342 A20 1.87061 -0.00005 0.00000 0.00742 0.00741 1.87802 A21 2.02087 -0.00025 0.00000 -0.01016 -0.01032 2.01055 A22 1.91194 0.00016 0.00000 0.01482 0.01483 1.92677 A23 1.94493 -0.00007 0.00000 -0.00552 -0.00556 1.93937 A24 1.91709 0.00007 0.00000 -0.00823 -0.00825 1.90884 A25 1.90022 -0.00006 0.00000 0.00231 0.00230 1.90252 A26 1.89249 -0.00009 0.00000 -0.00145 -0.00142 1.89106 A27 1.89631 -0.00001 0.00000 -0.00190 -0.00196 1.89435 A28 1.95121 0.00027 0.00000 0.01456 0.01456 1.96577 A29 1.91349 -0.00007 0.00000 -0.00710 -0.00710 1.90639 A30 1.91666 -0.00004 0.00000 -0.00328 -0.00330 1.91336 A31 1.89901 -0.00008 0.00000 -0.00277 -0.00274 1.89626 A32 1.88595 -0.00009 0.00000 -0.00110 -0.00111 1.88485 A33 1.89653 0.00001 0.00000 -0.00056 -0.00059 1.89593 A34 1.91559 0.00274 0.00000 -0.00002 -0.00002 1.91557 A35 1.74120 0.00023 0.00000 -0.00264 -0.00264 1.73857 A36 1.91721 0.00024 0.00000 0.00721 0.00721 1.92442 A37 1.76302 0.00027 0.00000 0.02515 0.02515 1.78817 D1 -1.01638 0.00025 0.00000 0.02788 0.02786 -0.98852 D2 1.16649 0.00011 0.00000 0.03244 0.03244 1.19893 D3 -3.01757 -0.00032 0.00000 0.04258 0.04259 -2.97498 D4 1.07524 0.00023 0.00000 0.02428 0.02426 1.09951 D5 -3.02507 0.00009 0.00000 0.02884 0.02884 -2.99623 D6 -0.92595 -0.00033 0.00000 0.03898 0.03899 -0.88695 D7 -3.10728 0.00025 0.00000 0.02753 0.02751 -3.07977 D8 -0.92441 0.00011 0.00000 0.03209 0.03209 -0.89231 D9 1.17472 -0.00032 0.00000 0.04223 0.04224 1.21696 D10 1.40737 -0.00030 0.00000 -0.11181 -0.11184 1.29553 D11 -0.63598 0.00009 0.00000 -0.11849 -0.11846 -0.75444 D12 -2.73047 -0.00014 0.00000 -0.09333 -0.09340 -2.82386 D13 -0.76540 -0.00016 0.00000 -0.10867 -0.10869 -0.87408 D14 -2.80875 0.00022 0.00000 -0.11535 -0.11530 -2.92405 D15 1.37996 0.00000 0.00000 -0.09019 -0.09024 1.28971 D16 -2.90660 -0.00055 0.00000 -0.11125 -0.11123 -3.01783 D17 1.33324 -0.00016 0.00000 -0.11793 -0.11785 1.21539 D18 -0.76125 -0.00039 0.00000 -0.09277 -0.09279 -0.85403 D19 3.12936 0.00008 0.00000 0.06104 0.06104 -3.09279 D20 -1.04637 0.00010 0.00000 0.06225 0.06223 -0.98414 D21 1.03618 0.00004 0.00000 0.05520 0.05520 1.09138 D22 -0.98951 -0.00056 0.00000 0.05814 0.05814 -0.93138 D23 1.11795 -0.00054 0.00000 0.05935 0.05932 1.17727 D24 -3.08269 -0.00059 0.00000 0.05230 0.05230 -3.03039 D25 1.10736 0.00054 0.00000 0.04890 0.04893 1.15629 D26 -3.06836 0.00056 0.00000 0.05011 0.05012 -3.01825 D27 -0.98582 0.00050 0.00000 0.04307 0.04309 -0.94273 D28 -3.04260 0.00045 0.00000 0.03651 0.03646 -3.00613 D29 1.20042 0.00100 0.00000 0.04384 0.04385 1.24427 D30 -0.94778 0.00034 0.00000 0.03950 0.03954 -0.90824 D31 -1.83472 -0.00024 0.00000 0.01152 0.01161 -1.82311 D32 2.12391 -0.00005 0.00000 0.00245 0.00241 2.12632 D33 0.29607 0.00008 0.00000 0.02377 0.02385 0.31992 D34 -2.02848 0.00027 0.00000 0.01470 0.01464 -2.01384 D35 2.35417 -0.00037 0.00000 0.03978 0.03982 2.39399 D36 0.02962 -0.00018 0.00000 0.03072 0.03061 0.06023 D37 0.93639 0.00003 0.00000 -0.04932 -0.04930 0.88709 D38 3.04026 0.00001 0.00000 -0.04013 -0.04011 3.00014 D39 -1.14053 0.00000 0.00000 -0.05160 -0.05153 -1.19206 D40 -3.08977 -0.00006 0.00000 -0.03014 -0.03019 -3.11996 D41 -0.98590 -0.00007 0.00000 -0.02095 -0.02100 -1.00690 D42 1.11650 -0.00009 0.00000 -0.03242 -0.03242 1.08408 D43 -3.00396 0.00018 0.00000 0.18159 0.18153 -2.82243 D44 0.93074 0.00009 0.00000 0.15833 0.15839 1.08913 D45 -0.92682 -0.00057 0.00000 0.06349 0.06349 -0.86333 D46 1.75318 -0.00055 0.00000 -0.82347 -0.82347 0.92971 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.841969 0.001800 NO RMS Displacement 0.155875 0.001200 NO Predicted change in Energy=-6.848533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.608882 -0.561830 -1.065354 2 1 0 -2.844391 0.183779 -1.823704 3 1 0 -2.328081 -1.487576 -1.565543 4 1 0 -3.499914 -0.742457 -0.466349 5 6 0 -1.471044 -0.063067 -0.192227 6 6 0 -0.234447 0.275533 -1.070922 7 1 0 -0.423732 1.208695 -1.604602 8 1 0 -0.124617 -0.526228 -1.800253 9 6 0 1.048614 0.353398 -0.277886 10 1 0 0.612733 -0.198702 0.867521 11 6 0 1.643022 1.701099 0.034634 12 1 0 0.891403 2.354806 0.471673 13 1 0 2.477527 1.610435 0.724624 14 1 0 2.004050 2.161001 -0.888821 15 6 0 -1.920188 1.111477 0.666379 16 1 0 -1.114595 1.521860 1.267127 17 1 0 -2.310112 1.898901 0.021718 18 1 0 -2.712497 0.789762 1.340745 19 8 0 -1.098791 -1.195316 0.604326 20 8 0 -0.176234 -0.807255 1.571303 21 1 0 2.490507 -1.106796 0.907019 22 8 0 1.936530 -0.576070 -0.819762 23 8 0 2.981535 -0.860486 0.108704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089262 0.000000 3 H 1.089056 1.768234 0.000000 4 H 1.088748 1.769191 1.771052 0.000000 5 C 1.518483 2.146796 2.156323 2.157088 0.000000 6 C 2.517767 2.717887 2.781457 3.473484 1.554325 7 H 2.863639 2.637811 3.301203 3.816479 2.170033 8 H 2.590930 2.811020 2.415477 3.635752 2.147820 9 C 3.851627 4.192113 4.055775 4.682470 2.555280 10 H 3.774476 4.397805 4.028570 4.357608 2.341706 11 C 4.940598 5.088473 5.338339 5.715920 3.586245 12 H 4.808452 4.892675 5.411028 5.454960 3.445001 13 H 5.813288 6.070596 6.159253 6.533324 4.385480 14 H 5.359489 5.318909 5.704158 6.237161 4.184256 15 C 2.504627 2.813412 3.450062 2.686201 1.522659 16 H 3.466284 3.786277 4.307351 3.717771 2.183751 17 H 2.706692 2.575398 3.740045 2.937790 2.144557 18 H 2.761675 3.224647 3.712216 2.496659 2.149076 19 O 2.338698 3.293076 2.510956 2.667736 1.433547 20 O 3.595826 4.430269 3.864334 3.899112 2.310927 21 H 5.494635 6.130544 5.429304 6.156625 4.241650 22 O 4.552064 4.943933 4.424244 5.450460 3.502646 23 O 5.720172 6.226243 5.602532 6.507980 4.533419 6 7 8 9 10 6 C 0.000000 7 H 1.091528 0.000000 8 H 1.089407 1.771358 0.000000 9 C 1.510369 2.158591 2.113721 0.000000 10 H 2.167988 3.027609 2.787108 1.344159 0.000000 11 C 2.603725 2.683474 3.384131 1.505751 2.316126 12 H 2.823210 2.711839 3.807138 2.142939 2.598991 13 H 3.515786 3.742191 4.208502 2.151037 2.602086 14 H 2.932409 2.704322 3.547271 2.133900 3.254028 15 C 2.561004 2.721431 3.462720 3.206261 2.858797 16 H 2.791857 2.970218 3.818841 2.903763 2.470563 17 H 2.852642 2.584517 3.738612 3.709364 3.695720 18 H 3.495897 3.753534 4.277245 4.117807 3.501165 19 O 2.391013 3.333817 2.679309 2.790728 1.997956 20 O 2.856076 3.769838 3.383641 2.503371 1.219883 21 H 3.639843 4.490271 3.808576 2.369646 2.086200 22 O 2.345517 3.061405 2.283018 1.394968 2.177560 23 O 3.608961 4.337369 3.661150 2.314983 2.573904 11 12 13 14 15 11 C 0.000000 12 H 1.087781 0.000000 13 H 1.086603 1.770271 0.000000 14 H 1.092987 1.768188 1.769325 0.000000 15 C 3.666501 3.080394 4.426314 4.349690 0.000000 16 H 3.025825 2.313131 3.633936 3.844810 1.085493 17 H 3.958101 3.264967 4.847553 4.416987 1.089800 18 H 4.637565 4.024021 5.290506 5.394171 1.089047 19 O 4.028810 4.072080 4.547171 4.808532 2.449457 20 O 3.458740 3.513924 3.688432 4.429040 2.746233 21 H 3.059994 3.837883 2.723377 3.760343 4.942963 22 O 2.449824 3.368995 2.731046 2.738775 4.464383 23 O 2.891162 3.852077 2.595926 3.328651 5.312865 16 17 18 19 20 16 H 0.000000 17 H 1.767050 0.000000 18 H 1.759170 1.769728 0.000000 19 O 2.796891 3.373560 2.662122 0.000000 20 O 2.529391 3.778614 3.006035 1.391671 0.000000 21 H 4.476189 5.732706 5.554845 3.603127 2.764508 22 O 4.250386 4.986736 5.305350 3.409497 3.199126 23 O 4.878093 5.968526 6.055018 4.123932 3.480450 21 22 23 21 H 0.000000 22 O 1.889533 0.000000 23 O 0.969063 1.426526 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639289 -0.277622 -1.086529 2 1 0 -2.877733 0.613011 -1.666536 3 1 0 -2.373572 -1.078338 -1.775218 4 1 0 -3.524094 -0.575288 -0.526273 5 6 0 -1.485644 0.017975 -0.144448 6 6 0 -0.257493 0.527037 -0.949697 7 1 0 -0.445068 1.553152 -1.271159 8 1 0 -0.164558 -0.102952 -1.833601 9 6 0 1.036428 0.427304 -0.177015 10 1 0 0.610383 -0.351874 0.832009 11 6 0 1.647269 1.674623 0.404670 12 1 0 0.907462 2.225779 0.981020 13 1 0 2.489794 1.434797 1.047585 14 1 0 2.000502 2.317206 -0.405845 15 6 0 -1.912728 0.987083 0.949591 16 1 0 -1.095641 1.256014 1.611663 17 1 0 -2.303703 1.895501 0.491793 18 1 0 -2.699145 0.534962 1.552216 19 8 0 -1.113549 -1.259479 0.389135 20 8 0 -0.174961 -1.090578 1.402680 21 1 0 2.480044 -1.259543 0.651078 22 8 0 1.908605 -0.372042 -0.916127 23 8 0 2.962913 -0.853004 -0.084209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1134931 0.8680070 0.8259150 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.6513180375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.6352047400 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.86D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994596 -0.103563 -0.005820 0.004468 Ang= -11.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 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) = -537.144003517 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.000487697 -0.001012790 0.000289446 2 1 -0.000220899 0.000147441 -0.000101063 3 1 0.000001671 -0.000186549 -0.000075117 4 1 -0.000084904 -0.000156197 0.000108121 5 6 0.001251756 -0.000216898 0.000169528 6 6 0.000379486 -0.000269533 0.000804964 7 1 0.000214561 0.000641763 0.000407807 8 1 -0.000229354 0.000743101 -0.000837694 9 6 0.002346888 -0.003847468 -0.001286614 10 1 -0.002178404 -0.000687472 -0.000842816 11 6 -0.000136536 -0.000489778 0.000549327 12 1 -0.000317972 -0.000016839 0.000511826 13 1 0.000608900 0.000669945 0.000035066 14 1 0.000100319 -0.000051099 -0.000026027 15 6 -0.000734946 -0.000236247 -0.000626781 16 1 0.000664129 -0.000116565 0.000436110 17 1 -0.000045299 0.000344494 -0.000021851 18 1 -0.000193151 0.000014654 0.000015257 19 8 0.000972294 0.001494096 0.002251258 20 8 0.000832657 0.002963766 -0.005012071 21 1 0.000528854 -0.004275920 -0.002451817 22 8 -0.003920117 -0.001622206 0.005506777 23 8 -0.000327631 0.006166301 0.000196363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166301 RMS 0.001665098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014180547 RMS 0.002290691 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.16825 0.00079 0.00163 0.00239 0.00279 Eigenvalues --- 0.00971 0.01136 0.01834 0.03044 0.03443 Eigenvalues --- 0.03783 0.03935 0.04338 0.04414 0.04466 Eigenvalues --- 0.04529 0.04626 0.05586 0.05614 0.07305 Eigenvalues --- 0.07341 0.07754 0.10305 0.11551 0.11982 Eigenvalues --- 0.12053 0.12371 0.13117 0.13834 0.14196 Eigenvalues --- 0.14365 0.14767 0.15375 0.16606 0.17644 Eigenvalues --- 0.18635 0.19367 0.21849 0.22832 0.23782 Eigenvalues --- 0.25667 0.26165 0.27550 0.28027 0.29288 Eigenvalues --- 0.31214 0.31429 0.32198 0.32406 0.32972 Eigenvalues --- 0.33083 0.33141 0.33250 0.33397 0.33614 Eigenvalues --- 0.33778 0.34152 0.34229 0.42289 0.48103 Eigenvalues --- 0.59371 0.77282 1.37595 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94477 0.15556 0.09118 -0.08892 0.07002 D44 A34 D36 D37 D33 1 -0.06984 0.05649 -0.05481 -0.04976 0.04938 RFO step: Lambda0=3.019391552D-05 Lambda=-5.56930964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06029204 RMS(Int)= 0.03071114 Iteration 2 RMS(Cart)= 0.03257736 RMS(Int)= 0.01158522 Iteration 3 RMS(Cart)= 0.01888974 RMS(Int)= 0.00111880 Iteration 4 RMS(Cart)= 0.00107981 RMS(Int)= 0.00001455 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001447 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00022 0.00000 0.00078 0.00078 2.05918 R2 2.05802 0.00019 0.00000 0.00060 0.00060 2.05862 R3 2.05743 0.00015 0.00000 0.00062 0.00062 2.05805 R4 2.86952 0.00013 0.00000 0.00074 0.00074 2.87026 R5 2.93725 -0.00304 0.00000 -0.00186 -0.00186 2.93538 R6 2.87741 -0.00002 0.00000 0.00100 0.00100 2.87841 R7 2.70901 -0.00508 0.00000 -0.00414 -0.00414 2.70487 R8 2.06269 0.00031 0.00000 0.00104 0.00104 2.06373 R9 2.05868 -0.00001 0.00000 0.00045 0.00045 2.05913 R10 2.85418 0.00047 0.00000 0.00233 0.00233 2.85651 R11 2.84546 0.00042 0.00000 0.00159 0.00159 2.84705 R12 2.63611 -0.00381 0.00000 -0.00897 -0.00897 2.62713 R13 2.30524 -0.00127 0.00000 -0.00865 -0.00865 2.29659 R14 2.05561 0.00042 0.00000 0.00125 0.00125 2.05686 R15 2.05338 0.00043 0.00000 0.00062 0.00062 2.05400 R16 2.06545 0.00003 0.00000 0.00046 0.00046 2.06590 R17 2.05128 0.00069 0.00000 0.00197 0.00197 2.05325 R18 2.05942 0.00028 0.00000 0.00075 0.00075 2.06017 R19 2.05800 0.00015 0.00000 0.00051 0.00051 2.05851 R20 2.62988 -0.00433 0.00000 -0.00912 -0.00912 2.62075 R21 1.83126 -0.00120 0.00000 -0.00657 -0.00657 1.82470 R22 2.69574 -0.00170 0.00000 -0.00588 -0.00588 2.68986 A1 1.89426 -0.00003 0.00000 0.00069 0.00069 1.89494 A2 1.89616 -0.00006 0.00000 -0.00072 -0.00072 1.89544 A3 1.91505 0.00018 0.00000 0.00274 0.00274 1.91779 A4 1.89936 -0.00006 0.00000 -0.00098 -0.00098 1.89838 A5 1.92846 0.00003 0.00000 -0.00066 -0.00066 1.92780 A6 1.92985 -0.00007 0.00000 -0.00106 -0.00107 1.92879 A7 1.92053 0.00257 0.00000 0.00289 0.00290 1.92342 A8 1.93539 -0.00100 0.00000 0.00238 0.00237 1.93776 A9 1.82828 0.00156 0.00000 -0.00416 -0.00418 1.82411 A10 1.96645 -0.00022 0.00000 -0.00338 -0.00338 1.96308 A11 1.85416 -0.00323 0.00000 0.00856 0.00856 1.86272 A12 1.95252 0.00043 0.00000 -0.00607 -0.00606 1.94646 A13 1.90147 0.00130 0.00000 -0.00255 -0.00254 1.89893 A14 1.87376 0.00269 0.00000 0.00817 0.00814 1.88190 A15 1.97170 -0.00668 0.00000 0.00462 0.00460 1.97630 A16 1.89583 -0.00100 0.00000 -0.00670 -0.00670 1.88913 A17 1.93902 0.00301 0.00000 -0.00511 -0.00511 1.93391 A18 1.87949 0.00080 0.00000 0.00164 0.00158 1.88107 A19 2.08342 -0.00018 0.00000 -0.01105 -0.01106 2.07236 A20 1.87802 -0.00019 0.00000 -0.00432 -0.00434 1.87367 A21 2.01055 0.00020 0.00000 0.00437 0.00430 2.01485 A22 1.92677 -0.00043 0.00000 -0.00780 -0.00779 1.91897 A23 1.93937 0.00111 0.00000 0.00536 0.00536 1.94473 A24 1.90884 -0.00017 0.00000 0.00394 0.00393 1.91277 A25 1.90252 -0.00031 0.00000 -0.00249 -0.00249 1.90004 A26 1.89106 0.00026 0.00000 0.00179 0.00180 1.89286 A27 1.89435 -0.00048 0.00000 -0.00078 -0.00080 1.89354 A28 1.96577 -0.00055 0.00000 -0.00714 -0.00714 1.95864 A29 1.90639 0.00038 0.00000 0.00473 0.00473 1.91112 A30 1.91336 0.00007 0.00000 0.00059 0.00058 1.91394 A31 1.89626 0.00011 0.00000 0.00157 0.00158 1.89784 A32 1.88485 0.00013 0.00000 0.00037 0.00036 1.88521 A33 1.89593 -0.00013 0.00000 0.00002 0.00002 1.89595 A34 1.91557 -0.01418 0.00000 -0.00441 -0.00441 1.91116 A35 1.73857 -0.00470 0.00000 -0.00035 -0.00035 1.73822 A36 1.92442 0.00237 0.00000 -0.00186 -0.00186 1.92256 A37 1.78817 -0.00018 0.00000 -0.01562 -0.01562 1.77255 D1 -0.98852 -0.00097 0.00000 -0.00341 -0.00342 -0.99194 D2 1.19893 -0.00010 0.00000 -0.00396 -0.00396 1.19497 D3 -2.97498 0.00081 0.00000 -0.01246 -0.01245 -2.98743 D4 1.09951 -0.00087 0.00000 -0.00124 -0.00125 1.09826 D5 -2.99623 0.00000 0.00000 -0.00179 -0.00179 -2.99801 D6 -0.88695 0.00091 0.00000 -0.01028 -0.01028 -0.89723 D7 -3.07977 -0.00097 0.00000 -0.00360 -0.00360 -3.08337 D8 -0.89231 -0.00011 0.00000 -0.00415 -0.00414 -0.89646 D9 1.21696 0.00081 0.00000 -0.01264 -0.01264 1.20432 D10 1.29553 0.00123 0.00000 0.05497 0.05496 1.35049 D11 -0.75444 0.00024 0.00000 0.05977 0.05978 -0.69467 D12 -2.82386 0.00141 0.00000 0.04971 0.04968 -2.77418 D13 -0.87408 0.00075 0.00000 0.05215 0.05214 -0.82194 D14 -2.92405 -0.00024 0.00000 0.05694 0.05696 -2.86710 D15 1.28971 0.00093 0.00000 0.04688 0.04686 1.33658 D16 -3.01783 0.00257 0.00000 0.05593 0.05594 -2.96189 D17 1.21539 0.00158 0.00000 0.06073 0.06075 1.27614 D18 -0.85403 0.00275 0.00000 0.05066 0.05066 -0.80337 D19 -3.09279 -0.00045 0.00000 -0.01614 -0.01613 -3.10892 D20 -0.98414 -0.00042 0.00000 -0.01554 -0.01555 -0.99968 D21 1.09138 -0.00030 0.00000 -0.01233 -0.01233 1.07905 D22 -0.93138 0.00200 0.00000 -0.01304 -0.01304 -0.94441 D23 1.17727 0.00203 0.00000 -0.01244 -0.01245 1.16482 D24 -3.03039 0.00215 0.00000 -0.00923 -0.00923 -3.03963 D25 1.15629 -0.00203 0.00000 -0.00866 -0.00865 1.14764 D26 -3.01825 -0.00199 0.00000 -0.00807 -0.00806 -3.02631 D27 -0.94273 -0.00188 0.00000 -0.00485 -0.00485 -0.94757 D28 -3.00613 -0.00210 0.00000 -0.02324 -0.02326 -3.02939 D29 1.24427 -0.00430 0.00000 -0.02837 -0.02838 1.21589 D30 -0.90824 -0.00211 0.00000 -0.02622 -0.02620 -0.93443 D31 -1.82311 0.00084 0.00000 0.01626 0.01629 -1.80681 D32 2.12632 0.00091 0.00000 0.02514 0.02512 2.15144 D33 0.31992 -0.00007 0.00000 0.01245 0.01248 0.33240 D34 -2.01384 0.00000 0.00000 0.02133 0.02130 -1.99254 D35 2.39399 0.00094 0.00000 0.00236 0.00239 2.39638 D36 0.06023 0.00101 0.00000 0.01124 0.01121 0.07144 D37 0.88709 0.00028 0.00000 0.02041 0.02041 0.90750 D38 3.00014 0.00034 0.00000 0.01558 0.01557 3.01572 D39 -1.19206 0.00033 0.00000 0.02051 0.02053 -1.17153 D40 -3.11996 0.00002 0.00000 0.00641 0.00640 -3.11356 D41 -1.00690 0.00008 0.00000 0.00158 0.00156 -1.00534 D42 1.08408 0.00007 0.00000 0.00652 0.00652 1.09060 D43 -2.82243 -0.00106 0.00000 -0.10207 -0.10209 -2.92452 D44 1.08913 -0.00080 0.00000 -0.08581 -0.08579 1.00334 D45 -0.86333 0.00094 0.00000 -0.04736 -0.04736 -0.91069 D46 0.92971 0.00860 0.00000 0.50923 0.50923 1.43894 Item Value Threshold Converged? Maximum Force 0.014181 0.000450 NO RMS Force 0.002291 0.000300 NO Maximum Displacement 0.597400 0.001800 NO RMS Displacement 0.098744 0.001200 NO Predicted change in Energy=-3.642884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598883 -0.592622 -1.054587 2 1 0 -2.836550 0.119825 -1.844094 3 1 0 -2.294450 -1.531855 -1.514909 4 1 0 -3.496158 -0.767187 -0.462553 5 6 0 -1.483827 -0.043361 -0.181690 6 6 0 -0.235670 0.281835 -1.047259 7 1 0 -0.408740 1.222026 -1.575199 8 1 0 -0.127699 -0.510227 -1.787737 9 6 0 1.045302 0.343313 -0.247093 10 1 0 0.614219 -0.186469 0.878761 11 6 0 1.630308 1.692335 0.081133 12 1 0 0.872147 2.324174 0.540129 13 1 0 2.473517 1.604579 0.761365 14 1 0 1.974321 2.175970 -0.836964 15 6 0 -1.962041 1.157092 0.624739 16 1 0 -1.169867 1.585910 1.232303 17 1 0 -2.338054 1.924082 -0.052656 18 1 0 -2.769800 0.853685 1.289628 19 8 0 -1.122125 -1.136666 0.668391 20 8 0 -0.203831 -0.704210 1.613405 21 1 0 2.685962 -1.422927 0.677567 22 8 0 1.929568 -0.570394 -0.809163 23 8 0 3.040749 -0.773944 0.056834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089673 0.000000 3 H 1.089372 1.769260 0.000000 4 H 1.089074 1.769331 1.770953 0.000000 5 C 1.518877 2.149436 2.156431 2.156916 0.000000 6 C 2.519822 2.725026 2.783296 3.474639 1.553338 7 H 2.891489 2.679816 3.338172 3.837591 2.167691 8 H 2.578963 2.781729 2.411010 3.628866 2.153239 9 C 3.848130 4.203467 4.034545 4.680224 2.559353 10 H 3.771845 4.406309 4.000009 4.362517 2.355171 11 C 4.939326 5.111958 5.324141 5.711874 3.574850 12 H 4.806128 4.929311 5.396246 5.444629 3.417142 13 H 5.818472 6.098338 6.144278 6.539134 4.389264 14 H 5.350388 5.327901 5.694732 6.223223 4.160962 15 C 2.507430 2.817060 3.452394 2.690460 1.523189 16 H 3.466692 3.793607 4.304917 3.717692 2.180016 17 H 2.721341 2.590964 3.752810 2.958404 2.148764 18 H 2.759776 3.219196 3.712436 2.494987 2.150162 19 O 2.333549 3.290988 2.509445 2.655482 1.431356 20 O 3.587047 4.423182 3.852535 3.892684 2.301625 21 H 5.623108 6.263944 5.442731 6.320481 4.475340 22 O 4.535150 4.925785 4.389169 5.440346 3.510377 23 O 5.750963 6.241393 5.613301 6.557512 4.589383 6 7 8 9 10 6 C 0.000000 7 H 1.092077 0.000000 8 H 1.089646 1.767726 0.000000 9 C 1.511600 2.156441 2.116139 0.000000 10 H 2.156658 3.008691 2.786660 1.316833 0.000000 11 C 2.597047 2.668772 3.381500 1.506594 2.280034 12 H 2.813931 2.707400 3.801642 2.138577 2.546474 13 H 3.515746 3.730051 4.211490 2.155824 2.584304 14 H 2.918224 2.670951 3.540919 2.137675 3.220979 15 C 2.557735 2.693824 3.459018 3.235187 2.916641 16 H 2.787425 2.931517 3.821066 2.939325 2.539543 17 H 2.847144 2.556026 3.717800 3.739483 3.746716 18 H 3.494262 3.730618 4.279151 4.144514 3.564031 19 O 2.396122 3.332572 2.722843 2.779602 1.990482 20 O 2.837681 3.730893 3.407521 2.473680 1.215304 21 H 3.796995 4.652731 3.850641 2.581931 2.421039 22 O 2.339068 3.044218 2.278941 1.390219 2.174081 23 O 3.615053 4.306553 3.675738 2.307042 2.628448 11 12 13 14 15 11 C 0.000000 12 H 1.088442 0.000000 13 H 1.086931 1.769506 0.000000 14 H 1.093229 1.770067 1.769276 0.000000 15 C 3.672460 3.066245 4.460167 4.320837 0.000000 16 H 3.029439 2.279026 3.673742 3.809981 1.086534 17 H 3.977374 3.288899 4.890392 4.390349 1.090195 18 H 4.639477 3.998483 5.323089 5.364468 1.089316 19 O 3.990489 3.996371 4.522356 4.777826 2.443090 20 O 3.384576 3.388328 3.636575 4.363954 2.744669 21 H 3.342902 4.165283 3.036107 3.968916 5.316316 22 O 2.449924 3.364113 2.737325 2.746869 4.492761 23 O 2.841209 3.812447 2.544698 3.261615 5.392524 16 17 18 19 20 16 H 0.000000 17 H 1.769220 0.000000 18 H 1.760461 1.770278 0.000000 19 O 2.780772 3.371435 2.657493 0.000000 20 O 2.514580 3.773405 3.019282 1.386843 0.000000 21 H 4.922220 6.080825 5.943309 3.818842 3.121418 22 O 4.292287 5.000731 5.340129 3.437536 3.230810 23 O 4.967890 6.018542 6.158850 4.223160 3.599316 21 22 23 21 H 0.000000 22 O 1.873315 0.000000 23 O 0.965588 1.423414 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616044 -0.466901 -1.072152 2 1 0 -2.853737 0.317327 -1.790397 3 1 0 -2.319230 -1.360612 -1.619797 4 1 0 -3.511255 -0.691379 -0.493974 5 6 0 -1.493494 -0.007206 -0.158070 6 6 0 -0.247962 0.390982 -0.996494 7 1 0 -0.418449 1.377214 -1.433429 8 1 0 -0.148207 -0.329052 -1.808238 9 6 0 1.037396 0.370972 -0.201266 10 1 0 0.609095 -0.259370 0.872642 11 6 0 1.631618 1.680468 0.248119 12 1 0 0.879359 2.270571 0.768302 13 1 0 2.477779 1.525304 0.912464 14 1 0 1.973652 2.245918 -0.622759 15 6 0 -1.960856 1.115166 0.759513 16 1 0 -1.163205 1.481357 1.399993 17 1 0 -2.336013 1.943940 0.158752 18 1 0 -2.766903 0.755153 1.397704 19 8 0 -1.133595 -1.176911 0.584254 20 8 0 -0.208088 -0.839236 1.560341 21 1 0 2.672825 -1.482210 0.545364 22 8 0 1.913651 -0.490789 -0.851078 23 8 0 3.028074 -0.779945 -0.014085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438794 0.8515000 0.8219248 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.2017821640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.1858074811 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.76D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997751 0.066835 0.004028 -0.003190 Ang= 7.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 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) = -537.147318736 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0058 = 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 0.000150351 -0.000431816 0.000108049 2 1 -0.000042010 0.000028195 0.000054751 3 1 0.000010635 0.000030476 -0.000050671 4 1 0.000023599 -0.000072652 0.000014513 5 6 -0.000059665 0.000387221 -0.000032702 6 6 0.000191507 -0.000352664 -0.000288454 7 1 0.000263478 0.000206590 0.000320684 8 1 -0.000332855 0.000276258 -0.000405851 9 6 0.000120174 0.001587828 -0.000217409 10 1 0.000385004 0.000139311 0.000329309 11 6 0.000071894 -0.000140858 0.000204533 12 1 0.000056335 -0.000005876 0.000005802 13 1 -0.000037298 -0.000144260 -0.000108750 14 1 -0.000113404 0.000039559 -0.000045760 15 6 -0.000312513 0.000120344 -0.000303366 16 1 -0.000071761 -0.000182704 0.000102439 17 1 0.000130717 0.000044454 -0.000000705 18 1 -0.000079519 0.000025987 -0.000081728 19 8 -0.000041912 0.000289850 0.000357065 20 8 0.000110136 -0.000418139 -0.000136739 21 1 0.000030111 -0.001071496 -0.000653113 22 8 0.000468692 -0.002697311 0.000971150 23 8 -0.000921697 0.002341702 -0.000143050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697311 RMS 0.000554996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002126083 RMS 0.000382414 Search for a saddle point. Step number 4 out of a maximum of 115 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 --- -0.16811 0.00095 0.00209 0.00241 0.00282 Eigenvalues --- 0.00958 0.01261 0.01853 0.03058 0.03443 Eigenvalues --- 0.03791 0.03935 0.04339 0.04414 0.04467 Eigenvalues --- 0.04530 0.04626 0.05586 0.05614 0.07306 Eigenvalues --- 0.07365 0.07758 0.10311 0.11560 0.11982 Eigenvalues --- 0.12054 0.12371 0.13129 0.13836 0.14197 Eigenvalues --- 0.14367 0.14767 0.15375 0.16608 0.17647 Eigenvalues --- 0.18636 0.19367 0.21852 0.22833 0.23786 Eigenvalues --- 0.25669 0.26199 0.27554 0.28032 0.29296 Eigenvalues --- 0.31262 0.31433 0.32211 0.32406 0.32972 Eigenvalues --- 0.33084 0.33141 0.33250 0.33398 0.33615 Eigenvalues --- 0.33777 0.34150 0.34228 0.42323 0.48113 Eigenvalues --- 0.59397 0.77333 1.37705 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 0.94483 -0.15515 -0.09098 0.08931 -0.07016 D44 A34 D36 D37 D33 1 0.07005 -0.05619 0.05417 0.04976 -0.04941 RFO step: Lambda0=4.058453075D-08 Lambda=-6.88831255D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04882826 RMS(Int)= 0.00159834 Iteration 2 RMS(Cart)= 0.00198927 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00001 0.00000 0.00011 0.00011 2.05929 R2 2.05862 0.00000 0.00000 -0.00013 -0.00013 2.05849 R3 2.05805 0.00000 0.00000 -0.00005 -0.00005 2.05800 R4 2.87026 -0.00002 0.00000 -0.00009 -0.00009 2.87017 R5 2.93538 0.00004 0.00000 0.00233 0.00233 2.93771 R6 2.87841 -0.00004 0.00000 -0.00104 -0.00104 2.87737 R7 2.70487 0.00043 0.00000 0.00029 0.00029 2.70516 R8 2.06373 -0.00002 0.00000 -0.00075 -0.00075 2.06297 R9 2.05913 0.00004 0.00000 0.00020 0.00020 2.05933 R10 2.85651 -0.00027 0.00000 -0.00076 -0.00076 2.85575 R11 2.84705 -0.00022 0.00000 -0.00292 -0.00292 2.84413 R12 2.62713 0.00060 0.00000 0.00630 0.00630 2.63344 R13 2.29659 0.00012 0.00000 0.00283 0.00283 2.29943 R14 2.05686 -0.00004 0.00000 0.00030 0.00030 2.05716 R15 2.05400 -0.00008 0.00000 -0.00095 -0.00095 2.05306 R16 2.06590 0.00002 0.00000 0.00035 0.00035 2.06625 R17 2.05325 -0.00007 0.00000 0.00044 0.00044 2.05369 R18 2.06017 -0.00001 0.00000 -0.00025 -0.00025 2.05992 R19 2.05851 0.00000 0.00000 -0.00001 -0.00001 2.05850 R20 2.62075 0.00037 0.00000 -0.00051 -0.00051 2.62025 R21 1.82470 0.00029 0.00000 -0.00078 -0.00078 1.82392 R22 2.68986 -0.00136 0.00000 -0.00739 -0.00739 2.68247 A1 1.89494 0.00000 0.00000 0.00020 0.00020 1.89515 A2 1.89544 0.00000 0.00000 -0.00005 -0.00005 1.89539 A3 1.91779 -0.00001 0.00000 -0.00011 -0.00011 1.91768 A4 1.89838 -0.00001 0.00000 0.00015 0.00015 1.89852 A5 1.92780 0.00002 0.00000 0.00004 0.00004 1.92784 A6 1.92879 0.00000 0.00000 -0.00023 -0.00023 1.92856 A7 1.92342 -0.00016 0.00000 0.00096 0.00096 1.92438 A8 1.93776 0.00000 0.00000 0.00205 0.00205 1.93981 A9 1.82411 -0.00013 0.00000 -0.00402 -0.00402 1.82009 A10 1.96308 0.00019 0.00000 -0.00321 -0.00321 1.95987 A11 1.86272 0.00003 0.00000 0.00315 0.00315 1.86587 A12 1.94646 0.00005 0.00000 0.00110 0.00110 1.94756 A13 1.89893 0.00027 0.00000 0.00012 0.00012 1.89904 A14 1.88190 -0.00014 0.00000 0.00330 0.00328 1.88518 A15 1.97630 -0.00016 0.00000 0.00070 0.00069 1.97698 A16 1.88913 -0.00007 0.00000 -0.00250 -0.00248 1.88665 A17 1.93391 -0.00017 0.00000 -0.00790 -0.00790 1.92601 A18 1.88107 0.00027 0.00000 0.00647 0.00646 1.88752 A19 2.07236 0.00004 0.00000 -0.00054 -0.00054 2.07182 A20 1.87367 0.00004 0.00000 -0.00170 -0.00170 1.87197 A21 2.01485 0.00002 0.00000 0.00374 0.00374 2.01859 A22 1.91897 0.00009 0.00000 -0.00326 -0.00326 1.91571 A23 1.94473 -0.00021 0.00000 -0.00212 -0.00212 1.94261 A24 1.91277 -0.00002 0.00000 0.00304 0.00304 1.91582 A25 1.90004 0.00007 0.00000 0.00115 0.00115 1.90118 A26 1.89286 -0.00004 0.00000 -0.00128 -0.00128 1.89158 A27 1.89354 0.00010 0.00000 0.00253 0.00253 1.89608 A28 1.95864 -0.00007 0.00000 -0.00464 -0.00464 1.95400 A29 1.91112 0.00002 0.00000 0.00081 0.00081 1.91192 A30 1.91394 0.00000 0.00000 0.00199 0.00199 1.91593 A31 1.89784 0.00004 0.00000 0.00072 0.00071 1.89856 A32 1.88521 0.00000 0.00000 0.00068 0.00068 1.88589 A33 1.89595 0.00000 0.00000 0.00056 0.00056 1.89651 A34 1.91116 0.00165 0.00000 0.00540 0.00540 1.91656 A35 1.73822 0.00117 0.00000 0.00267 0.00267 1.74089 A36 1.92256 -0.00138 0.00000 -0.00865 -0.00865 1.91391 A37 1.77255 -0.00052 0.00000 -0.00734 -0.00734 1.76521 D1 -0.99194 -0.00012 0.00000 -0.01382 -0.01382 -1.00576 D2 1.19497 0.00000 0.00000 -0.01579 -0.01579 1.17919 D3 -2.98743 -0.00002 0.00000 -0.01580 -0.01580 -3.00323 D4 1.09826 -0.00012 0.00000 -0.01361 -0.01361 1.08465 D5 -2.99801 0.00000 0.00000 -0.01558 -0.01558 -3.01359 D6 -0.89723 -0.00001 0.00000 -0.01559 -0.01559 -0.91283 D7 -3.08337 -0.00012 0.00000 -0.01355 -0.01355 -3.09692 D8 -0.89646 0.00000 0.00000 -0.01552 -0.01551 -0.91197 D9 1.20432 -0.00002 0.00000 -0.01553 -0.01553 1.18879 D10 1.35049 0.00030 0.00000 0.05438 0.05438 1.40487 D11 -0.69467 0.00032 0.00000 0.05546 0.05546 -0.63920 D12 -2.77418 0.00018 0.00000 0.04476 0.04476 -2.72942 D13 -0.82194 0.00028 0.00000 0.05333 0.05333 -0.76861 D14 -2.86710 0.00030 0.00000 0.05441 0.05441 -2.81268 D15 1.33658 0.00016 0.00000 0.04371 0.04371 1.38028 D16 -2.96189 0.00009 0.00000 0.05180 0.05180 -2.91009 D17 1.27614 0.00011 0.00000 0.05288 0.05288 1.32903 D18 -0.80337 -0.00004 0.00000 0.04218 0.04218 -0.76119 D19 -3.10892 -0.00014 0.00000 -0.02642 -0.02642 -3.13534 D20 -0.99968 -0.00012 0.00000 -0.02801 -0.02801 -1.02769 D21 1.07905 -0.00010 0.00000 -0.02562 -0.02562 1.05344 D22 -0.94441 -0.00021 0.00000 -0.02600 -0.02600 -0.97041 D23 1.16482 -0.00019 0.00000 -0.02758 -0.02758 1.13724 D24 -3.03963 -0.00017 0.00000 -0.02520 -0.02520 -3.06482 D25 1.14764 -0.00001 0.00000 -0.02340 -0.02340 1.12424 D26 -3.02631 0.00001 0.00000 -0.02498 -0.02498 -3.05129 D27 -0.94757 0.00003 0.00000 -0.02260 -0.02260 -0.97017 D28 -3.02939 -0.00004 0.00000 -0.00336 -0.00336 -3.03276 D29 1.21589 0.00019 0.00000 -0.00396 -0.00396 1.21193 D30 -0.93443 -0.00009 0.00000 -0.00276 -0.00277 -0.93720 D31 -1.80681 -0.00019 0.00000 -0.07107 -0.07107 -1.87788 D32 2.15144 -0.00030 0.00000 -0.07432 -0.07432 2.07712 D33 0.33240 -0.00007 0.00000 -0.07634 -0.07633 0.25607 D34 -1.99254 -0.00018 0.00000 -0.07959 -0.07958 -2.07211 D35 2.39638 -0.00010 0.00000 -0.07994 -0.07996 2.31642 D36 0.07144 -0.00020 0.00000 -0.08319 -0.08321 -0.01176 D37 0.90750 0.00000 0.00000 0.01982 0.01982 0.92732 D38 3.01572 0.00002 0.00000 0.01769 0.01769 3.03341 D39 -1.17153 0.00000 0.00000 0.02151 0.02151 -1.15001 D40 -3.11356 0.00013 0.00000 0.02072 0.02071 -3.09285 D41 -1.00534 0.00014 0.00000 0.01858 0.01859 -0.98676 D42 1.09060 0.00013 0.00000 0.02241 0.02241 1.11301 D43 -2.92452 -0.00041 0.00000 -0.03702 -0.03702 -2.96154 D44 1.00334 -0.00052 0.00000 -0.03800 -0.03800 0.96535 D45 -0.91069 -0.00010 0.00000 -0.00108 -0.00108 -0.91177 D46 1.43894 0.00213 0.00000 0.18849 0.18849 1.62743 Item Value Threshold Converged? Maximum Force 0.002126 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.176103 0.001800 NO RMS Displacement 0.048823 0.001200 NO Predicted change in Energy=-3.817068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583530 -0.617393 -1.056376 2 1 0 -2.844577 0.093237 -1.840192 3 1 0 -2.245428 -1.541307 -1.523980 4 1 0 -3.475191 -0.828297 -0.467745 5 6 0 -1.490247 -0.036865 -0.176287 6 6 0 -0.243502 0.321955 -1.032768 7 1 0 -0.415772 1.283905 -1.519323 8 1 0 -0.138303 -0.435869 -1.808778 9 6 0 1.038927 0.359072 -0.234194 10 1 0 0.609661 -0.140539 0.905616 11 6 0 1.669508 1.693798 0.059127 12 1 0 0.936595 2.353871 0.519769 13 1 0 2.519806 1.590290 0.727415 14 1 0 2.010928 2.154131 -0.872043 15 6 0 -2.003086 1.152718 0.623908 16 1 0 -1.229062 1.582571 1.254127 17 1 0 -2.367325 1.921184 -0.058019 18 1 0 -2.825091 0.838279 1.265806 19 8 0 -1.110757 -1.121577 0.677300 20 8 0 -0.207988 -0.675730 1.630620 21 1 0 2.712689 -1.516116 0.629875 22 8 0 1.889295 -0.604702 -0.772719 23 8 0 3.010851 -0.781652 0.079213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089729 0.000000 3 H 1.089304 1.769379 0.000000 4 H 1.089048 1.769325 1.770969 0.000000 5 C 1.518828 2.149353 2.156367 2.156691 0.000000 6 C 2.521639 2.733100 2.778622 3.476513 1.554568 7 H 2.920348 2.723920 3.365929 3.863580 2.168565 8 H 2.564800 2.757691 2.396472 3.617622 2.156846 9 C 3.840789 4.210878 4.007739 4.673505 2.560632 10 H 3.777999 4.418809 4.002077 4.364075 2.364503 11 C 4.967322 5.152298 5.319667 5.753823 3.610355 12 H 4.868668 4.997714 5.429051 5.528583 3.477021 13 H 5.839505 6.132730 6.130509 6.574037 4.420954 14 H 5.368833 5.362884 5.674314 6.257462 4.188408 15 C 2.508697 2.811120 3.453972 2.698744 1.522637 16 H 3.465957 3.795104 4.302266 3.717825 2.176437 17 H 2.736391 2.597172 3.762013 2.992472 2.148770 18 H 2.751338 3.194165 3.712323 2.491044 2.151120 19 O 2.329999 3.289327 2.511829 2.643424 1.431511 20 O 3.586997 4.425997 3.853815 3.886004 2.305916 21 H 5.630371 6.290823 5.405797 6.322003 4.527996 22 O 4.481829 4.902669 4.305526 5.377798 3.478429 23 O 5.710836 6.223792 5.547591 6.509230 4.569449 6 7 8 9 10 6 C 0.000000 7 H 1.091678 0.000000 8 H 1.089751 1.765898 0.000000 9 C 1.511198 2.150121 2.120640 0.000000 10 H 2.167745 2.993473 2.831008 1.316453 0.000000 11 C 2.594956 2.647246 3.360466 1.505046 2.281362 12 H 2.816325 2.670510 3.789484 2.134984 2.545162 13 H 3.513231 3.709357 4.195610 2.152579 2.583830 14 H 2.909494 2.658033 3.493532 2.138661 3.223217 15 C 2.555558 2.670246 3.452389 3.258843 2.928877 16 H 2.791124 2.905627 3.826911 2.975874 2.543909 17 H 2.831659 2.519939 3.686380 3.751504 3.747231 18 H 3.494944 3.709493 4.277306 4.172562 3.589616 19 O 2.400051 3.330840 2.756165 2.764830 1.993590 20 O 2.844340 3.715573 3.448456 2.470454 1.216804 21 H 3.857713 4.716613 3.904116 2.657899 2.528037 22 O 2.339902 3.072066 2.283216 1.393555 2.160953 23 O 3.611822 4.308548 3.687987 2.299557 2.619099 11 12 13 14 15 11 C 0.000000 12 H 1.088600 0.000000 13 H 1.086430 1.769953 0.000000 14 H 1.093412 1.769528 1.770632 0.000000 15 C 3.754956 3.177316 4.545189 4.399205 0.000000 16 H 3.137213 2.413349 3.785697 3.917246 1.086768 17 H 4.044929 3.381855 4.960892 4.459372 1.090062 18 H 4.731745 4.123575 5.424326 5.448756 1.089310 19 O 4.004791 4.036732 4.531856 4.782848 2.443669 20 O 3.407235 3.423820 3.659438 4.381212 2.753010 21 H 3.423088 4.259512 3.113917 4.027274 5.418602 22 O 2.454257 3.366203 2.732387 2.763299 4.493297 23 O 2.815575 3.785253 2.507469 3.244003 5.401671 16 17 18 19 20 16 H 0.000000 17 H 1.769754 0.000000 18 H 1.761084 1.770521 0.000000 19 O 2.767516 3.373137 2.669515 0.000000 20 O 2.506843 3.776003 3.045412 1.386575 0.000000 21 H 5.052619 6.172096 6.050999 3.844040 3.199702 22 O 4.314675 5.000971 5.335092 3.371947 3.190561 23 O 4.994681 6.020709 6.171742 4.178625 3.574774 21 22 23 21 H 0.000000 22 O 1.864383 0.000000 23 O 0.965177 1.419502 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597308 -0.479465 -1.084978 2 1 0 -2.860765 0.312563 -1.785544 3 1 0 -2.267449 -1.349025 -1.652111 4 1 0 -3.485488 -0.748830 -0.515239 5 6 0 -1.494413 -0.001712 -0.156424 6 6 0 -0.252468 0.442082 -0.979408 7 1 0 -0.423613 1.451566 -1.358108 8 1 0 -0.157027 -0.228157 -1.833357 9 6 0 1.036204 0.387583 -0.191962 10 1 0 0.613164 -0.230124 0.890869 11 6 0 1.675723 1.680290 0.238259 12 1 0 0.949688 2.289949 0.773272 13 1 0 2.530578 1.501829 0.884559 14 1 0 2.012320 2.236836 -0.640666 15 6 0 -1.995119 1.096867 0.771392 16 1 0 -1.214141 1.453079 1.437913 17 1 0 -2.360693 1.935847 0.179190 18 1 0 -2.813760 0.718539 1.382368 19 8 0 -1.113868 -1.173652 0.572250 20 8 0 -0.201597 -0.836889 1.560654 21 1 0 2.707069 -1.576765 0.451447 22 8 0 1.877564 -0.516107 -0.838068 23 8 0 3.004702 -0.788501 -0.019319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1391756 0.8551276 0.8234686 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.3219614968 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 615.3061296137 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.76D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003547 -0.000383 0.000670 Ang= -0.42 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) = -537.147635172 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0058 = 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 -0.000023926 -0.000009798 0.000009884 2 1 -0.000031556 0.000020721 -0.000013616 3 1 0.000012792 -0.000015331 -0.000016798 4 1 -0.000013606 -0.000013141 0.000013867 5 6 0.000172327 -0.000325109 -0.000061187 6 6 -0.000086590 0.000094995 0.000014808 7 1 -0.000066110 0.000057970 0.000038611 8 1 0.000048863 0.000049308 -0.000021678 9 6 0.000170150 -0.000887396 0.000040024 10 1 -0.000367738 -0.000165396 -0.000380482 11 6 0.000039191 0.000034124 -0.000166686 12 1 -0.000218069 -0.000021596 0.000165895 13 1 0.000097563 0.000091532 0.000037143 14 1 0.000026338 0.000025657 0.000004192 15 6 0.000053492 0.000008264 -0.000079521 16 1 0.000248114 0.000106013 0.000025742 17 1 0.000002683 0.000034087 -0.000013741 18 1 -0.000014414 0.000009151 0.000010165 19 8 0.000033071 -0.000039647 0.000002949 20 8 -0.000001700 0.000478639 0.000104858 21 1 0.000238177 0.000028693 -0.000129919 22 8 -0.001189337 0.000961609 -0.000282042 23 8 0.000870287 -0.000523350 0.000697533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189337 RMS 0.000289034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853593 RMS 0.000326485 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16783 0.00094 0.00197 0.00259 0.00304 Eigenvalues --- 0.00811 0.01093 0.01816 0.03049 0.03441 Eigenvalues --- 0.03797 0.03936 0.04338 0.04416 0.04466 Eigenvalues --- 0.04531 0.04631 0.05587 0.05614 0.07305 Eigenvalues --- 0.07387 0.07757 0.10287 0.11582 0.11981 Eigenvalues --- 0.12056 0.12370 0.13154 0.13837 0.14197 Eigenvalues --- 0.14395 0.14769 0.15375 0.16610 0.17662 Eigenvalues --- 0.18641 0.19369 0.21856 0.22834 0.23799 Eigenvalues --- 0.25675 0.26162 0.27554 0.28008 0.29312 Eigenvalues --- 0.31293 0.31400 0.32214 0.32408 0.32973 Eigenvalues --- 0.33086 0.33142 0.33252 0.33400 0.33619 Eigenvalues --- 0.33777 0.34157 0.34225 0.42275 0.48129 Eigenvalues --- 0.59388 0.77289 1.37656 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 0.94495 -0.15415 -0.09117 0.09058 -0.07021 D44 A34 D36 D33 D37 1 0.07001 -0.05527 0.05239 -0.05068 0.04993 RFO step: Lambda0=2.046655826D-07 Lambda=-8.50527350D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03420848 RMS(Int)= 0.00051936 Iteration 2 RMS(Cart)= 0.00067882 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00003 0.00000 0.00004 0.00004 2.05933 R2 2.05849 0.00002 0.00000 0.00004 0.00004 2.05853 R3 2.05800 0.00002 0.00000 0.00005 0.00005 2.05805 R4 2.87017 0.00005 0.00000 0.00027 0.00027 2.87044 R5 2.93771 -0.00029 0.00000 -0.00145 -0.00145 2.93625 R6 2.87737 -0.00001 0.00000 0.00060 0.00060 2.87796 R7 2.70516 -0.00046 0.00000 -0.00038 -0.00038 2.70478 R8 2.06297 0.00004 0.00000 0.00047 0.00047 2.06344 R9 2.05933 -0.00001 0.00000 -0.00015 -0.00015 2.05918 R10 2.85575 0.00022 0.00000 0.00144 0.00144 2.85719 R11 2.84413 0.00010 0.00000 0.00132 0.00132 2.84544 R12 2.63344 -0.00048 0.00000 -0.00293 -0.00293 2.63051 R13 2.29943 -0.00009 0.00000 0.00062 0.00062 2.30005 R14 2.05716 0.00020 0.00000 0.00011 0.00011 2.05727 R15 2.05306 0.00009 0.00000 0.00024 0.00024 2.05330 R16 2.06625 0.00002 0.00000 -0.00013 -0.00013 2.06611 R17 2.05369 0.00023 0.00000 0.00009 0.00009 2.05379 R18 2.05992 0.00003 0.00000 0.00010 0.00010 2.06002 R19 2.05850 0.00001 0.00000 0.00006 0.00006 2.05855 R20 2.62025 -0.00033 0.00000 0.00024 0.00024 2.62049 R21 1.82392 -0.00017 0.00000 -0.00101 -0.00101 1.82291 R22 2.68247 0.00128 0.00000 0.00539 0.00539 2.68786 A1 1.89515 0.00000 0.00000 0.00017 0.00017 1.89532 A2 1.89539 -0.00001 0.00000 -0.00014 -0.00014 1.89525 A3 1.91768 0.00002 0.00000 0.00034 0.00034 1.91802 A4 1.89852 0.00000 0.00000 -0.00017 -0.00017 1.89835 A5 1.92784 -0.00001 0.00000 0.00039 0.00039 1.92823 A6 1.92856 0.00000 0.00000 -0.00059 -0.00059 1.92797 A7 1.92438 0.00035 0.00000 -0.00032 -0.00032 1.92406 A8 1.93981 0.00013 0.00000 -0.00074 -0.00074 1.93907 A9 1.82009 0.00004 0.00000 0.00028 0.00028 1.82036 A10 1.95987 -0.00048 0.00000 0.00001 0.00001 1.95987 A11 1.86587 0.00000 0.00000 0.00126 0.00126 1.86713 A12 1.94756 -0.00001 0.00000 -0.00040 -0.00040 1.94716 A13 1.89904 -0.00017 0.00000 -0.00087 -0.00087 1.89817 A14 1.88518 0.00041 0.00000 0.00062 0.00062 1.88580 A15 1.97698 -0.00042 0.00000 0.00152 0.00152 1.97850 A16 1.88665 -0.00005 0.00000 -0.00030 -0.00030 1.88635 A17 1.92601 0.00028 0.00000 -0.00014 -0.00014 1.92588 A18 1.88752 -0.00003 0.00000 -0.00088 -0.00088 1.88665 A19 2.07182 -0.00024 0.00000 -0.00342 -0.00343 2.06839 A20 1.87197 -0.00007 0.00000 -0.00162 -0.00162 1.87035 A21 2.01859 0.00019 0.00000 -0.00028 -0.00029 2.01829 A22 1.91571 -0.00027 0.00000 -0.00131 -0.00131 1.91440 A23 1.94261 0.00018 0.00000 0.00130 0.00130 1.94391 A24 1.91582 0.00008 0.00000 0.00035 0.00035 1.91617 A25 1.90118 0.00000 0.00000 -0.00103 -0.00103 1.90016 A26 1.89158 0.00010 0.00000 0.00082 0.00083 1.89241 A27 1.89608 -0.00007 0.00000 -0.00015 -0.00015 1.89593 A28 1.95400 -0.00013 0.00000 -0.00022 -0.00022 1.95378 A29 1.91192 0.00002 0.00000 0.00046 0.00046 1.91238 A30 1.91593 0.00006 0.00000 0.00008 0.00008 1.91601 A31 1.89856 0.00000 0.00000 -0.00007 -0.00007 1.89848 A32 1.88589 0.00007 0.00000 -0.00006 -0.00006 1.88584 A33 1.89651 -0.00001 0.00000 -0.00020 -0.00020 1.89631 A34 1.91656 -0.00185 0.00000 -0.00137 -0.00137 1.91519 A35 1.74089 -0.00126 0.00000 -0.00159 -0.00159 1.73930 A36 1.91391 0.00109 0.00000 0.00333 0.00333 1.91724 A37 1.76521 0.00026 0.00000 -0.00100 -0.00100 1.76421 D1 -1.00576 0.00014 0.00000 -0.00706 -0.00706 -1.01282 D2 1.17919 -0.00013 0.00000 -0.00781 -0.00781 1.17138 D3 -3.00323 -0.00004 0.00000 -0.00851 -0.00851 -3.01174 D4 1.08465 0.00014 0.00000 -0.00638 -0.00638 1.07826 D5 -3.01359 -0.00012 0.00000 -0.00714 -0.00714 -3.02073 D6 -0.91283 -0.00004 0.00000 -0.00784 -0.00784 -0.92066 D7 -3.09692 0.00014 0.00000 -0.00673 -0.00673 -3.10365 D8 -0.91197 -0.00013 0.00000 -0.00748 -0.00748 -0.91946 D9 1.18879 -0.00004 0.00000 -0.00818 -0.00818 1.18061 D10 1.40487 0.00009 0.00000 -0.01073 -0.01073 1.39414 D11 -0.63920 0.00002 0.00000 -0.01024 -0.01024 -0.64944 D12 -2.72942 0.00004 0.00000 -0.01050 -0.01050 -2.73993 D13 -0.76861 0.00001 0.00000 -0.00953 -0.00953 -0.77814 D14 -2.81268 -0.00006 0.00000 -0.00905 -0.00905 -2.82173 D15 1.38028 -0.00004 0.00000 -0.00931 -0.00931 1.37097 D16 -2.91009 0.00032 0.00000 -0.00990 -0.00990 -2.91999 D17 1.32903 0.00024 0.00000 -0.00941 -0.00941 1.31962 D18 -0.76119 0.00026 0.00000 -0.00967 -0.00967 -0.77087 D19 -3.13534 0.00003 0.00000 -0.00934 -0.00934 3.13851 D20 -1.02769 -0.00004 0.00000 -0.00926 -0.00926 -1.03695 D21 1.05344 -0.00001 0.00000 -0.00918 -0.00918 1.04425 D22 -0.97041 0.00023 0.00000 -0.01031 -0.01031 -0.98072 D23 1.13724 0.00016 0.00000 -0.01023 -0.01023 1.12701 D24 -3.06482 0.00020 0.00000 -0.01015 -0.01015 -3.07497 D25 1.12424 -0.00010 0.00000 -0.00897 -0.00897 1.11527 D26 -3.05129 -0.00017 0.00000 -0.00889 -0.00889 -3.06019 D27 -0.97017 -0.00014 0.00000 -0.00881 -0.00881 -0.97898 D28 -3.03276 -0.00008 0.00000 -0.00527 -0.00527 -3.03803 D29 1.21193 -0.00050 0.00000 -0.00559 -0.00559 1.20634 D30 -0.93720 0.00010 0.00000 -0.00619 -0.00619 -0.94339 D31 -1.87788 0.00039 0.00000 0.04218 0.04218 -1.83570 D32 2.07712 0.00041 0.00000 0.04752 0.04752 2.12464 D33 0.25607 0.00008 0.00000 0.04202 0.04202 0.29809 D34 -2.07211 0.00009 0.00000 0.04736 0.04736 -2.02476 D35 2.31642 0.00016 0.00000 0.04106 0.04106 2.35748 D36 -0.01176 0.00018 0.00000 0.04640 0.04640 0.03464 D37 0.92732 0.00013 0.00000 0.00334 0.00334 0.93065 D38 3.03341 0.00007 0.00000 0.00202 0.00202 3.03543 D39 -1.15001 0.00014 0.00000 0.00291 0.00291 -1.14711 D40 -3.09285 -0.00002 0.00000 -0.00320 -0.00320 -3.09605 D41 -0.98676 -0.00009 0.00000 -0.00452 -0.00452 -0.99127 D42 1.11301 -0.00002 0.00000 -0.00363 -0.00363 1.10938 D43 -2.96154 -0.00008 0.00000 -0.02031 -0.02031 -2.98186 D44 0.96535 0.00016 0.00000 -0.01352 -0.01352 0.95183 D45 -0.91177 0.00003 0.00000 -0.01131 -0.01131 -0.92308 D46 1.62743 0.00029 0.00000 0.04946 0.04946 1.67689 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.151872 0.001800 NO RMS Displacement 0.034313 0.001200 NO Predicted change in Energy=-4.316761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591452 -0.611996 -1.051279 2 1 0 -2.846243 0.095109 -1.840355 3 1 0 -2.261601 -1.542420 -1.511869 4 1 0 -3.485045 -0.810637 -0.461266 5 6 0 -1.493637 -0.034620 -0.174514 6 6 0 -0.240577 0.297744 -1.031056 7 1 0 -0.404610 1.250761 -1.538163 8 1 0 -0.136175 -0.476143 -1.791042 9 6 0 1.039691 0.343135 -0.228012 10 1 0 0.609696 -0.167256 0.904499 11 6 0 1.644835 1.686042 0.084498 12 1 0 0.898585 2.324101 0.554788 13 1 0 2.496840 1.590859 0.752059 14 1 0 1.977243 2.166361 -0.839727 15 6 0 -1.994778 1.171712 0.608435 16 1 0 -1.220353 1.594131 1.243257 17 1 0 -2.338073 1.939931 -0.084629 18 1 0 -2.829246 0.877906 1.244046 19 8 0 -1.131787 -1.112622 0.694748 20 8 0 -0.221452 -0.665949 1.640646 21 1 0 2.793056 -1.526131 0.567400 22 8 0 1.906571 -0.593555 -0.783717 23 8 0 3.046912 -0.751502 0.051604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089751 0.000000 3 H 1.089326 1.769522 0.000000 4 H 1.089074 1.769275 1.770900 0.000000 5 C 1.518973 2.149743 2.156791 2.156417 0.000000 6 C 2.520843 2.735968 2.775234 3.475592 1.553798 7 H 2.913623 2.718166 3.354246 3.859813 2.167424 8 H 2.567897 2.770060 2.394227 3.618719 2.156574 9 C 3.843858 4.214457 4.012746 4.675343 2.561896 10 H 3.777594 4.421151 3.996781 4.364191 2.367673 11 C 4.951474 5.138667 5.313341 5.731224 3.588561 12 H 4.835336 4.972811 5.404426 5.484082 3.437757 13 H 5.830550 6.124248 6.130707 6.559138 4.407338 14 H 5.351355 5.343908 5.672268 6.232363 4.163393 15 C 2.508443 2.807247 3.454474 2.700901 1.522953 16 H 3.465806 3.794634 4.302658 3.717141 2.176600 17 H 2.740611 2.596956 3.764257 3.003836 2.149419 18 H 2.746794 3.182231 3.711505 2.487839 2.151480 19 O 2.330206 3.290094 2.516022 2.639202 1.431307 20 O 3.586958 4.425619 3.856003 3.884585 2.304742 21 H 5.696375 6.342507 5.465636 6.401924 4.598998 22 O 4.506011 4.917314 4.336382 5.405610 3.499279 23 O 5.746909 6.247042 5.590197 6.552327 4.602351 6 7 8 9 10 6 C 0.000000 7 H 1.091927 0.000000 8 H 1.089670 1.765844 0.000000 9 C 1.511961 2.150880 2.120599 0.000000 10 H 2.164616 3.001031 2.813837 1.314524 0.000000 11 C 2.593571 2.650041 3.371155 1.505743 2.275659 12 H 2.814020 2.689018 3.796711 2.134693 2.532313 13 H 3.513559 3.712033 4.203882 2.154214 2.583702 14 H 2.906383 2.645630 3.514877 2.139476 3.218428 15 C 2.555184 2.672595 3.453595 3.254870 2.943429 16 H 2.795188 2.918842 3.829941 2.972780 2.562483 17 H 2.827010 2.515153 3.687495 3.738931 3.756055 18 H 3.494837 3.709255 4.277598 4.173920 3.610261 19 O 2.400372 3.331705 2.752363 2.772369 1.992606 20 O 2.840257 3.716470 3.437991 2.469942 1.217134 21 H 3.883879 4.729650 3.904499 2.683491 2.593692 22 O 2.337912 3.051597 2.280635 1.392004 2.171103 23 O 3.616719 4.295278 3.688252 2.303335 2.647413 11 12 13 14 15 11 C 0.000000 12 H 1.088660 0.000000 13 H 1.086559 1.769457 0.000000 14 H 1.093341 1.770045 1.770584 0.000000 15 C 3.712926 3.114871 4.513418 4.343207 0.000000 16 H 3.092001 2.344513 3.749508 3.858872 1.086817 17 H 3.994573 3.321504 4.919174 4.386729 1.090115 18 H 4.692018 4.057496 5.396068 5.394865 1.089340 19 O 3.989305 3.994128 4.525376 4.772045 2.443436 20 O 3.381787 3.372531 3.643059 4.359873 2.754476 21 H 3.445238 4.291091 3.136474 4.034855 5.495761 22 O 2.453337 3.364572 2.734719 2.761389 4.502751 23 O 2.812210 3.785213 2.505967 3.233046 5.424707 16 17 18 19 20 16 H 0.000000 17 H 1.769790 0.000000 18 H 1.761112 1.770459 0.000000 19 O 2.763190 3.373519 2.673069 0.000000 20 O 2.502735 3.774555 3.056365 1.386704 0.000000 21 H 5.128379 6.226332 6.152034 3.948620 3.313462 22 O 4.321139 4.992421 5.357703 3.418612 3.226648 23 O 5.013141 6.021663 6.213383 4.243297 3.635186 21 22 23 21 H 0.000000 22 O 1.865763 0.000000 23 O 0.964645 1.422352 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600226 -0.533951 -1.066432 2 1 0 -2.855604 0.219696 -1.810983 3 1 0 -2.275137 -1.436279 -1.582914 4 1 0 -3.492282 -0.764663 -0.485837 5 6 0 -1.497291 -0.013209 -0.161093 6 6 0 -0.246317 0.365771 -1.001169 7 1 0 -0.409088 1.347811 -1.449956 8 1 0 -0.147264 -0.361769 -1.806312 9 6 0 1.037050 0.359310 -0.201823 10 1 0 0.609566 -0.216342 0.899929 11 6 0 1.647752 1.679351 0.187789 12 1 0 0.905344 2.290530 0.698152 13 1 0 2.501899 1.541950 0.845181 14 1 0 1.978322 2.212872 -0.707461 15 6 0 -1.991570 1.145850 0.694276 16 1 0 -1.213423 1.527318 1.350127 17 1 0 -2.334896 1.955051 0.049551 18 1 0 -2.824647 0.817245 1.314488 19 8 0 -1.135777 -1.142197 0.640988 20 8 0 -0.220493 -0.755471 1.608277 21 1 0 2.787189 -1.559389 0.473996 22 8 0 1.898790 -0.545248 -0.815708 23 8 0 3.041683 -0.756180 0.004286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487392 0.8467960 0.8197743 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.7280488035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 614.7122140699 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.78D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 0.024665 0.001689 -0.001416 Ang= 2.84 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) = -537.147678005 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0058 = 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 0.000010276 -0.000021169 0.000017627 2 1 -0.000000094 -0.000002083 -0.000005900 3 1 -0.000001911 -0.000006247 -0.000001522 4 1 -0.000006191 -0.000001679 0.000001042 5 6 0.000015326 0.000026372 -0.000014748 6 6 0.000025227 0.000004711 -0.000000643 7 1 -0.000002447 0.000008926 0.000007543 8 1 -0.000006997 0.000004680 -0.000022195 9 6 -0.000063113 0.000082285 0.000100072 10 1 0.000106418 0.000049551 -0.000067195 11 6 -0.000018182 -0.000021791 -0.000004090 12 1 0.000005845 0.000011151 -0.000005746 13 1 0.000001987 -0.000018248 -0.000005525 14 1 -0.000002238 0.000006922 -0.000009668 15 6 -0.000006697 -0.000012651 -0.000002813 16 1 -0.000011168 0.000010238 0.000002767 17 1 -0.000001509 0.000001636 -0.000004009 18 1 -0.000003584 -0.000001697 0.000004524 19 8 0.000084229 0.000070140 0.000095725 20 8 -0.000155132 -0.000109555 -0.000035918 21 1 -0.000020788 0.000032670 -0.000023106 22 8 0.000366013 -0.000179480 0.000176712 23 8 -0.000315271 0.000065317 -0.000202933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366013 RMS 0.000080526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414619 RMS 0.000050316 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16767 0.00110 0.00176 0.00261 0.00310 Eigenvalues --- 0.00794 0.01093 0.01809 0.03052 0.03444 Eigenvalues --- 0.03793 0.03936 0.04339 0.04415 0.04467 Eigenvalues --- 0.04531 0.04630 0.05587 0.05613 0.07306 Eigenvalues --- 0.07390 0.07757 0.10289 0.11585 0.11981 Eigenvalues --- 0.12056 0.12371 0.13158 0.13837 0.14197 Eigenvalues --- 0.14398 0.14769 0.15376 0.16637 0.17691 Eigenvalues --- 0.18646 0.19369 0.21856 0.22838 0.23820 Eigenvalues --- 0.25682 0.26164 0.27556 0.28088 0.29345 Eigenvalues --- 0.31300 0.31438 0.32220 0.32407 0.32973 Eigenvalues --- 0.33086 0.33142 0.33252 0.33400 0.33626 Eigenvalues --- 0.33776 0.34159 0.34229 0.42367 0.48125 Eigenvalues --- 0.59385 0.77310 1.37709 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 0.94518 -0.15342 -0.09051 0.09031 -0.07001 D44 A34 D36 D37 D33 1 0.06925 -0.05520 0.05443 0.05057 -0.04906 RFO step: Lambda0=1.777248013D-07 Lambda=-1.91503451D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00534987 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 0.00000 0.00000 0.00003 0.00003 2.05936 R2 2.05853 0.00000 0.00000 0.00002 0.00002 2.05855 R3 2.05805 0.00001 0.00000 0.00002 0.00002 2.05807 R4 2.87044 0.00000 0.00000 -0.00001 -0.00001 2.87043 R5 2.93625 -0.00003 0.00000 0.00025 0.00025 2.93651 R6 2.87796 0.00001 0.00000 0.00000 0.00000 2.87796 R7 2.70478 0.00000 0.00000 -0.00006 -0.00006 2.70471 R8 2.06344 0.00001 0.00000 -0.00004 -0.00004 2.06340 R9 2.05918 0.00001 0.00000 0.00005 0.00005 2.05923 R10 2.85719 -0.00002 0.00000 -0.00015 -0.00015 2.85704 R11 2.84544 -0.00003 0.00000 -0.00026 -0.00026 2.84518 R12 2.63051 0.00010 0.00000 0.00041 0.00041 2.63091 R13 2.30005 0.00013 0.00000 -0.00128 -0.00128 2.29877 R14 2.05727 0.00000 0.00000 0.00010 0.00010 2.05737 R15 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R16 2.06611 0.00001 0.00000 0.00006 0.00006 2.06618 R17 2.05379 0.00000 0.00000 0.00011 0.00011 2.05389 R18 2.06002 0.00000 0.00000 0.00001 0.00001 2.06003 R19 2.05855 0.00001 0.00000 0.00001 0.00001 2.05857 R20 2.62049 -0.00012 0.00000 -0.00025 -0.00025 2.62024 R21 1.82291 -0.00003 0.00000 0.00002 0.00002 1.82293 R22 2.68786 -0.00041 0.00000 -0.00145 -0.00145 2.68641 A1 1.89532 0.00000 0.00000 -0.00004 -0.00004 1.89528 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A3 1.91802 0.00000 0.00000 0.00003 0.00003 1.91805 A4 1.89835 0.00000 0.00000 0.00002 0.00002 1.89838 A5 1.92823 0.00000 0.00000 -0.00008 -0.00008 1.92815 A6 1.92797 0.00000 0.00000 0.00006 0.00006 1.92803 A7 1.92406 0.00001 0.00000 0.00033 0.00033 1.92439 A8 1.93907 -0.00002 0.00000 0.00022 0.00022 1.93930 A9 1.82036 0.00000 0.00000 -0.00029 -0.00029 1.82008 A10 1.95987 0.00002 0.00000 -0.00068 -0.00068 1.95919 A11 1.86713 -0.00003 0.00000 0.00050 0.00050 1.86763 A12 1.94716 0.00002 0.00000 -0.00004 -0.00004 1.94712 A13 1.89817 0.00004 0.00000 -0.00029 -0.00029 1.89788 A14 1.88580 0.00001 0.00000 0.00047 0.00047 1.88627 A15 1.97850 -0.00009 0.00000 -0.00006 -0.00006 1.97844 A16 1.88635 -0.00001 0.00000 -0.00007 -0.00007 1.88628 A17 1.92588 0.00003 0.00000 -0.00028 -0.00028 1.92560 A18 1.88665 0.00003 0.00000 0.00025 0.00025 1.88689 A19 2.06839 0.00000 0.00000 0.00024 0.00023 2.06862 A20 1.87035 0.00000 0.00000 0.00015 0.00015 1.87049 A21 2.01829 0.00000 0.00000 0.00035 0.00035 2.01864 A22 1.91440 0.00002 0.00000 -0.00007 -0.00007 1.91433 A23 1.94391 -0.00003 0.00000 -0.00027 -0.00027 1.94364 A24 1.91617 0.00000 0.00000 0.00023 0.00023 1.91640 A25 1.90016 0.00001 0.00000 0.00012 0.00012 1.90028 A26 1.89241 -0.00001 0.00000 -0.00011 -0.00011 1.89230 A27 1.89593 0.00001 0.00000 0.00011 0.00011 1.89604 A28 1.95378 0.00002 0.00000 -0.00004 -0.00004 1.95373 A29 1.91238 0.00000 0.00000 -0.00011 -0.00011 1.91227 A30 1.91601 0.00000 0.00000 0.00013 0.00013 1.91614 A31 1.89848 -0.00001 0.00000 -0.00015 -0.00015 1.89833 A32 1.88584 -0.00001 0.00000 0.00012 0.00012 1.88596 A33 1.89631 0.00000 0.00000 0.00006 0.00006 1.89637 A34 1.91519 0.00006 0.00000 0.00014 0.00014 1.91534 A35 1.73930 0.00004 0.00000 -0.00030 -0.00030 1.73900 A36 1.91724 -0.00012 0.00000 -0.00010 -0.00010 1.91714 A37 1.76421 -0.00005 0.00000 0.00024 0.00024 1.76445 D1 -1.01282 -0.00002 0.00000 0.00103 0.00103 -1.01179 D2 1.17138 0.00001 0.00000 0.00055 0.00055 1.17192 D3 -3.01174 0.00001 0.00000 0.00045 0.00045 -3.01129 D4 1.07826 -0.00002 0.00000 0.00095 0.00095 1.07921 D5 -3.02073 0.00001 0.00000 0.00047 0.00047 -3.02027 D6 -0.92066 0.00001 0.00000 0.00037 0.00037 -0.92029 D7 -3.10365 -0.00002 0.00000 0.00097 0.00097 -3.10268 D8 -0.91946 0.00001 0.00000 0.00049 0.00049 -0.91897 D9 1.18061 0.00001 0.00000 0.00039 0.00039 1.18100 D10 1.39414 0.00001 0.00000 0.00503 0.00503 1.39917 D11 -0.64944 0.00000 0.00000 0.00501 0.00501 -0.64443 D12 -2.73993 0.00002 0.00000 0.00442 0.00442 -2.73551 D13 -0.77814 0.00001 0.00000 0.00499 0.00499 -0.77315 D14 -2.82173 0.00000 0.00000 0.00497 0.00497 -2.81676 D15 1.37097 0.00001 0.00000 0.00438 0.00438 1.37535 D16 -2.91999 0.00000 0.00000 0.00512 0.00512 -2.91486 D17 1.31962 -0.00001 0.00000 0.00510 0.00510 1.32472 D18 -0.77087 0.00000 0.00000 0.00451 0.00451 -0.76636 D19 3.13851 -0.00001 0.00000 0.00274 0.00274 3.14125 D20 -1.03695 -0.00001 0.00000 0.00245 0.00245 -1.03450 D21 1.04425 -0.00001 0.00000 0.00254 0.00254 1.04679 D22 -0.98072 0.00001 0.00000 0.00284 0.00284 -0.97788 D23 1.12701 0.00001 0.00000 0.00255 0.00255 1.12955 D24 -3.07497 0.00001 0.00000 0.00263 0.00263 -3.07234 D25 1.11527 0.00000 0.00000 0.00298 0.00298 1.11825 D26 -3.06019 0.00000 0.00000 0.00269 0.00269 -3.05750 D27 -0.97898 0.00000 0.00000 0.00277 0.00277 -0.97621 D28 -3.03803 -0.00002 0.00000 0.00040 0.00040 -3.03763 D29 1.20634 -0.00002 0.00000 -0.00006 -0.00006 1.20628 D30 -0.94339 -0.00004 0.00000 0.00048 0.00048 -0.94292 D31 -1.83570 -0.00003 0.00000 -0.00690 -0.00690 -1.84260 D32 2.12464 -0.00003 0.00000 -0.00778 -0.00778 2.11686 D33 0.29809 -0.00002 0.00000 -0.00753 -0.00753 0.29055 D34 -2.02476 -0.00002 0.00000 -0.00841 -0.00841 -2.03317 D35 2.35748 -0.00001 0.00000 -0.00762 -0.00762 2.34986 D36 0.03464 -0.00001 0.00000 -0.00850 -0.00850 0.02613 D37 0.93065 0.00000 0.00000 0.00358 0.00358 0.93424 D38 3.03543 0.00000 0.00000 0.00351 0.00351 3.03894 D39 -1.14711 0.00000 0.00000 0.00362 0.00362 -1.14348 D40 -3.09605 0.00000 0.00000 0.00444 0.00444 -3.09161 D41 -0.99127 0.00001 0.00000 0.00437 0.00437 -0.98690 D42 1.10938 0.00000 0.00000 0.00448 0.00448 1.11386 D43 -2.98186 -0.00001 0.00000 0.00177 0.00177 -2.98008 D44 0.95183 -0.00002 0.00000 0.00098 0.00098 0.95281 D45 -0.92308 -0.00003 0.00000 -0.00060 -0.00060 -0.92368 D46 1.67689 -0.00002 0.00000 -0.00535 -0.00535 1.67154 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.020238 0.001800 NO RMS Displacement 0.005348 0.001200 NO Predicted change in Energy=-8.686533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589491 -0.614501 -1.051716 2 1 0 -2.845846 0.092048 -1.840802 3 1 0 -2.257152 -1.544028 -1.512351 4 1 0 -3.482754 -0.815465 -0.461969 5 6 0 -1.493302 -0.034538 -0.174634 6 6 0 -0.241038 0.302547 -1.030739 7 1 0 -0.406128 1.258046 -1.532756 8 1 0 -0.136670 -0.467279 -1.794882 9 6 0 1.039732 0.345120 -0.228490 10 1 0 0.609571 -0.163361 0.905373 11 6 0 1.649307 1.686319 0.082072 12 1 0 0.906309 2.326075 0.555320 13 1 0 2.503475 1.588563 0.746492 14 1 0 1.979512 2.166282 -0.843167 15 6 0 -1.997480 1.170052 0.609042 16 1 0 -1.223239 1.595776 1.241973 17 1 0 -2.345121 1.936702 -0.083604 18 1 0 -2.829469 0.873306 1.246546 19 8 0 -1.128887 -1.112143 0.693993 20 8 0 -0.220293 -0.663875 1.640617 21 1 0 2.782346 -1.527435 0.573336 22 8 0 1.903326 -0.595826 -0.782656 23 8 0 3.041692 -0.757425 0.053354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089765 0.000000 3 H 1.089337 1.769516 0.000000 4 H 1.089086 1.769297 1.770934 0.000000 5 C 1.518966 2.149771 2.156737 2.156462 0.000000 6 C 2.521239 2.735971 2.776059 3.475942 1.553933 7 H 2.916317 2.721519 3.358322 3.861562 2.167306 8 H 2.567158 2.766693 2.394923 3.618587 2.157063 9 C 3.843153 4.214417 4.010814 4.674864 2.561894 10 H 3.777264 4.421156 3.996215 4.363713 2.367507 11 C 4.954458 5.142524 5.313921 5.735238 3.592108 12 H 4.842537 4.981059 5.409293 5.492543 3.444338 13 H 5.833124 6.127714 6.130176 6.563129 4.411026 14 H 5.352759 5.346196 5.671290 6.234780 4.165451 15 C 2.508629 2.807767 3.454558 2.700996 1.522951 16 H 3.465974 3.794412 4.302749 3.717917 2.176611 17 H 2.739634 2.596386 3.763581 3.001965 2.149342 18 H 2.748302 3.184706 3.712487 2.489528 2.151575 19 O 2.329916 3.289865 2.515444 2.639121 1.431273 20 O 3.586668 4.425520 3.855472 3.884263 2.304724 21 H 5.686024 6.334614 5.454072 6.389854 4.590138 22 O 4.500904 4.914008 4.329101 5.400087 3.495972 23 O 5.740368 6.242799 5.581033 6.545023 4.597904 6 7 8 9 10 6 C 0.000000 7 H 1.091904 0.000000 8 H 1.089697 1.765804 0.000000 9 C 1.511882 2.150594 2.120731 0.000000 10 H 2.165441 2.999419 2.817911 1.315004 0.000000 11 C 2.593565 2.648755 3.369074 1.505605 2.276003 12 H 2.815432 2.687609 3.796588 2.134559 2.531379 13 H 3.513508 3.710795 4.201836 2.153899 2.584830 14 H 2.905088 2.644183 3.509933 2.139543 3.218907 15 C 2.554708 2.669727 3.452871 3.256782 2.943216 16 H 2.793274 2.912191 3.828749 2.974464 2.562627 17 H 2.827488 2.514022 3.685763 3.743174 3.757465 18 H 3.494534 3.707442 4.277689 4.174377 3.608057 19 O 2.400900 3.331454 2.755874 2.770830 1.991759 20 O 2.840870 3.714648 3.442135 2.469675 1.216459 21 H 3.881075 4.728730 3.905514 2.680688 2.586870 22 O 2.338144 3.055007 2.280944 1.392219 2.170316 23 O 3.615953 4.297130 3.688109 2.302800 2.644628 11 12 13 14 15 11 C 0.000000 12 H 1.088714 0.000000 13 H 1.086559 1.769579 0.000000 14 H 1.093374 1.770047 1.770681 0.000000 15 C 3.720657 3.125903 4.522459 4.349466 0.000000 16 H 3.099208 2.353679 3.759514 3.864053 1.086873 17 H 4.005695 3.336410 4.931444 4.396827 1.090122 18 H 4.698556 4.067477 5.403881 5.400462 1.089346 19 O 3.990514 3.997824 4.526656 4.772114 2.443376 20 O 3.383471 3.374449 3.645798 4.360976 2.754238 21 H 3.442867 4.285951 3.133240 4.036652 5.488574 22 O 2.453664 3.364778 2.733135 2.763821 4.502381 23 O 2.812729 3.784152 2.504750 3.237288 5.423764 16 17 18 19 20 16 H 0.000000 17 H 1.769747 0.000000 18 H 1.761238 1.770510 0.000000 19 O 2.764418 3.373328 2.671947 0.000000 20 O 2.504165 3.775028 3.053853 1.386572 0.000000 21 H 5.123108 6.222759 6.140785 3.935069 3.301615 22 O 4.321765 4.995164 5.354937 3.411948 3.222831 23 O 5.013981 6.024519 6.209148 4.234380 3.628870 21 22 23 21 H 0.000000 22 O 1.865284 0.000000 23 O 0.964653 1.421586 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598312 -0.533898 -1.067670 2 1 0 -2.855566 0.220990 -1.810335 3 1 0 -2.270728 -1.434011 -1.586457 4 1 0 -3.489861 -0.768481 -0.487827 5 6 0 -1.496839 -0.012651 -0.160854 6 6 0 -0.246920 0.373277 -0.999585 7 1 0 -0.410989 1.358558 -1.440670 8 1 0 -0.148003 -0.347950 -1.810440 9 6 0 1.037144 0.362281 -0.201560 10 1 0 0.609880 -0.214327 0.900349 11 6 0 1.652163 1.679855 0.189077 12 1 0 0.913062 2.291162 0.704179 13 1 0 2.508643 1.538587 0.842603 14 1 0 1.980210 2.215345 -0.705967 15 6 0 -1.994115 1.142446 0.698126 16 1 0 -1.216038 1.525833 1.353032 17 1 0 -2.342082 1.951601 0.055822 18 1 0 -2.824503 0.809125 1.319439 19 8 0 -1.132379 -1.143128 0.637730 20 8 0 -0.218637 -0.757094 1.606562 21 1 0 2.777018 -1.561456 0.475319 22 8 0 1.895571 -0.544963 -0.816609 23 8 0 3.036725 -0.761420 0.003036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472285 0.8477501 0.8203750 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8063333617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 614.7905017455 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001084 -0.000132 0.000117 Ang= -0.13 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) = -537.147678506 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0058 = 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 0.000000861 0.000005424 -0.000001941 2 1 0.000001681 -0.000003792 -0.000001175 3 1 -0.000000815 -0.000000903 0.000004102 4 1 0.000000705 0.000001746 -0.000000026 5 6 -0.000004757 0.000000453 0.000004589 6 6 0.000000547 0.000003335 -0.000000056 7 1 0.000000642 -0.000005817 -0.000004443 8 1 0.000000909 -0.000005264 0.000008299 9 6 0.000006291 -0.000004892 -0.000014847 10 1 0.000019285 0.000013379 -0.000007351 11 6 -0.000001819 0.000006159 -0.000004211 12 1 0.000006571 -0.000002181 -0.000006456 13 1 -0.000001280 0.000000759 0.000002221 14 1 0.000001667 -0.000002825 0.000002469 15 6 0.000001951 0.000000128 0.000007036 16 1 -0.000006528 0.000006516 -0.000007422 17 1 -0.000002201 -0.000002960 0.000000119 18 1 0.000002350 0.000000303 0.000000959 19 8 -0.000005711 0.000000926 -0.000007174 20 8 -0.000016246 -0.000018746 0.000019432 21 1 0.000009472 -0.000000156 -0.000000529 22 8 -0.000020185 0.000007191 -0.000010786 23 8 0.000006609 0.000001219 0.000017193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020185 RMS 0.000007264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040746 RMS 0.000007796 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16785 0.00094 0.00212 0.00261 0.00317 Eigenvalues --- 0.00785 0.01091 0.01799 0.03054 0.03445 Eigenvalues --- 0.03794 0.03935 0.04339 0.04415 0.04467 Eigenvalues --- 0.04531 0.04629 0.05587 0.05613 0.07306 Eigenvalues --- 0.07392 0.07756 0.10291 0.11586 0.11982 Eigenvalues --- 0.12057 0.12371 0.13159 0.13837 0.14197 Eigenvalues --- 0.14398 0.14769 0.15376 0.16638 0.17693 Eigenvalues --- 0.18646 0.19369 0.21856 0.22840 0.23826 Eigenvalues --- 0.25682 0.26166 0.27557 0.28114 0.29357 Eigenvalues --- 0.31315 0.31452 0.32228 0.32407 0.32973 Eigenvalues --- 0.33086 0.33142 0.33252 0.33400 0.33634 Eigenvalues --- 0.33776 0.34160 0.34230 0.42406 0.48120 Eigenvalues --- 0.59378 0.77328 1.37683 Eigenvectors required to have negative eigenvalues: R13 R20 R12 A15 A11 1 0.94514 -0.15350 0.09050 -0.09017 -0.06977 D44 A34 D36 D37 D33 1 0.06931 -0.05496 0.05438 0.05180 -0.04940 RFO step: Lambda0=6.408769904D-10 Lambda=-1.42916717D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103040 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00000 0.00000 0.00000 0.00000 2.05935 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R4 2.87043 0.00000 0.00000 0.00001 0.00001 2.87044 R5 2.93651 0.00001 0.00000 -0.00005 -0.00005 2.93646 R6 2.87796 0.00000 0.00000 0.00000 0.00000 2.87796 R7 2.70471 0.00001 0.00000 -0.00002 -0.00002 2.70469 R8 2.06340 0.00000 0.00000 0.00001 0.00001 2.06341 R9 2.05923 0.00000 0.00000 0.00000 0.00000 2.05923 R10 2.85704 0.00000 0.00000 -0.00001 -0.00001 2.85703 R11 2.84518 0.00000 0.00000 0.00002 0.00002 2.84520 R12 2.63091 -0.00001 0.00000 -0.00003 -0.00003 2.63088 R13 2.29877 0.00002 0.00000 0.00009 0.00009 2.29887 R14 2.05737 -0.00001 0.00000 -0.00004 -0.00004 2.05733 R15 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R16 2.06618 0.00000 0.00000 -0.00001 -0.00001 2.06617 R17 2.05389 -0.00001 0.00000 -0.00003 -0.00003 2.05386 R18 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R19 2.05857 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.62024 0.00001 0.00000 0.00005 0.00005 2.62029 R21 1.82293 0.00000 0.00000 -0.00002 -0.00002 1.82291 R22 2.68641 0.00002 0.00000 0.00005 0.00005 2.68646 A1 1.89528 0.00000 0.00000 -0.00001 -0.00001 1.89527 A2 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A3 1.91805 0.00000 0.00000 0.00002 0.00002 1.91807 A4 1.89838 0.00000 0.00000 -0.00001 -0.00001 1.89837 A5 1.92815 0.00000 0.00000 -0.00005 -0.00005 1.92811 A6 1.92803 0.00000 0.00000 0.00004 0.00004 1.92807 A7 1.92439 -0.00001 0.00000 -0.00009 -0.00009 1.92430 A8 1.93930 0.00000 0.00000 -0.00006 -0.00006 1.93923 A9 1.82008 0.00000 0.00000 0.00002 0.00002 1.82010 A10 1.95919 0.00001 0.00000 0.00022 0.00022 1.95941 A11 1.86763 0.00001 0.00000 -0.00014 -0.00014 1.86749 A12 1.94712 0.00000 0.00000 0.00003 0.00003 1.94716 A13 1.89788 -0.00001 0.00000 0.00010 0.00010 1.89798 A14 1.88627 -0.00001 0.00000 -0.00016 -0.00016 1.88612 A15 1.97844 0.00003 0.00000 0.00000 0.00000 1.97845 A16 1.88628 0.00000 0.00000 0.00001 0.00001 1.88629 A17 1.92560 -0.00001 0.00000 0.00009 0.00009 1.92568 A18 1.88689 -0.00001 0.00000 -0.00005 -0.00005 1.88684 A19 2.06862 0.00000 0.00000 0.00005 0.00005 2.06868 A20 1.87049 0.00001 0.00000 -0.00001 -0.00001 1.87049 A21 2.01864 -0.00001 0.00000 -0.00010 -0.00010 2.01854 A22 1.91433 0.00000 0.00000 0.00006 0.00006 1.91439 A23 1.94364 0.00000 0.00000 0.00003 0.00003 1.94367 A24 1.91640 0.00000 0.00000 -0.00004 -0.00004 1.91635 A25 1.90028 0.00000 0.00000 -0.00002 -0.00002 1.90026 A26 1.89230 0.00000 0.00000 0.00001 0.00001 1.89231 A27 1.89604 0.00000 0.00000 -0.00004 -0.00004 1.89599 A28 1.95373 0.00001 0.00000 0.00018 0.00018 1.95392 A29 1.91227 0.00000 0.00000 -0.00003 -0.00003 1.91223 A30 1.91614 0.00000 0.00000 -0.00010 -0.00010 1.91604 A31 1.89833 0.00000 0.00000 -0.00002 -0.00002 1.89831 A32 1.88596 0.00000 0.00000 -0.00003 -0.00003 1.88593 A33 1.89637 0.00000 0.00000 0.00000 0.00000 1.89637 A34 1.91534 0.00004 0.00000 -0.00002 -0.00002 1.91532 A35 1.73900 0.00002 0.00000 0.00012 0.00012 1.73912 A36 1.91714 -0.00001 0.00000 -0.00006 -0.00006 1.91708 A37 1.76445 0.00001 0.00000 -0.00003 -0.00003 1.76442 D1 -1.01179 0.00000 0.00000 0.00088 0.00088 -1.01090 D2 1.17192 0.00000 0.00000 0.00105 0.00105 1.17297 D3 -3.01129 0.00000 0.00000 0.00107 0.00107 -3.01022 D4 1.07921 0.00000 0.00000 0.00086 0.00086 1.08007 D5 -3.02027 0.00000 0.00000 0.00102 0.00102 -3.01924 D6 -0.92029 0.00000 0.00000 0.00104 0.00104 -0.91925 D7 -3.10268 0.00000 0.00000 0.00084 0.00084 -3.10184 D8 -0.91897 0.00000 0.00000 0.00101 0.00101 -0.91797 D9 1.18100 0.00000 0.00000 0.00102 0.00102 1.18202 D10 1.39917 0.00000 0.00000 -0.00095 -0.00095 1.39822 D11 -0.64443 0.00000 0.00000 -0.00093 -0.00093 -0.64537 D12 -2.73551 0.00000 0.00000 -0.00077 -0.00077 -2.73628 D13 -0.77315 0.00000 0.00000 -0.00096 -0.00096 -0.77411 D14 -2.81676 0.00000 0.00000 -0.00094 -0.00094 -2.81770 D15 1.37535 0.00000 0.00000 -0.00077 -0.00077 1.37458 D16 -2.91486 -0.00001 0.00000 -0.00104 -0.00104 -2.91590 D17 1.32472 -0.00001 0.00000 -0.00102 -0.00102 1.32370 D18 -0.76636 -0.00001 0.00000 -0.00085 -0.00085 -0.76721 D19 3.14125 0.00000 0.00000 0.00130 0.00130 -3.14063 D20 -1.03450 0.00000 0.00000 0.00137 0.00137 -1.03313 D21 1.04679 0.00000 0.00000 0.00128 0.00128 1.04807 D22 -0.97788 0.00000 0.00000 0.00130 0.00130 -0.97658 D23 1.12955 0.00000 0.00000 0.00136 0.00136 1.13092 D24 -3.07234 -0.00001 0.00000 0.00128 0.00128 -3.07106 D25 1.11825 0.00001 0.00000 0.00129 0.00129 1.11955 D26 -3.05750 0.00001 0.00000 0.00136 0.00136 -3.05614 D27 -0.97621 0.00001 0.00000 0.00128 0.00128 -0.97493 D28 -3.03763 0.00000 0.00000 0.00005 0.00005 -3.03757 D29 1.20628 0.00001 0.00000 0.00021 0.00021 1.20649 D30 -0.94292 0.00000 0.00000 0.00001 0.00001 -0.94291 D31 -1.84260 0.00000 0.00000 0.00073 0.00073 -1.84188 D32 2.11686 0.00000 0.00000 0.00083 0.00083 2.11769 D33 0.29055 0.00000 0.00000 0.00093 0.00093 0.29148 D34 -2.03317 0.00001 0.00000 0.00103 0.00103 -2.03214 D35 2.34986 0.00000 0.00000 0.00095 0.00095 2.35081 D36 0.02613 0.00000 0.00000 0.00105 0.00105 0.02719 D37 0.93424 0.00000 0.00000 -0.00135 -0.00135 0.93289 D38 3.03894 0.00000 0.00000 -0.00131 -0.00131 3.03763 D39 -1.14348 0.00000 0.00000 -0.00137 -0.00137 -1.14486 D40 -3.09161 0.00000 0.00000 -0.00141 -0.00141 -3.09302 D41 -0.98690 0.00000 0.00000 -0.00137 -0.00137 -0.98827 D42 1.11386 0.00000 0.00000 -0.00143 -0.00143 1.11243 D43 -2.98008 0.00000 0.00000 -0.00064 -0.00064 -2.98072 D44 0.95281 -0.00001 0.00000 -0.00062 -0.00062 0.95219 D45 -0.92368 0.00000 0.00000 0.00024 0.00024 -0.92344 D46 1.67154 0.00001 0.00000 0.00212 0.00212 1.67366 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004032 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-7.113792D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589801 -0.613927 -1.051823 2 1 0 -2.845159 0.092393 -1.841435 3 1 0 -2.258135 -1.544032 -1.511776 4 1 0 -3.483501 -0.813724 -0.462344 5 6 0 -1.493391 -0.034522 -0.174639 6 6 0 -0.241002 0.301962 -1.030751 7 1 0 -0.405936 1.257073 -1.533567 8 1 0 -0.136612 -0.468500 -1.794249 9 6 0 1.039654 0.344935 -0.228351 10 1 0 0.609390 -0.163857 0.905490 11 6 0 1.648825 1.686296 0.082346 12 1 0 0.905259 2.326325 0.554284 13 1 0 2.502141 1.588904 0.747913 14 1 0 1.980261 2.165742 -0.842714 15 6 0 -1.997204 1.170112 0.609202 16 1 0 -1.222619 1.596410 1.241301 17 1 0 -2.345849 1.936401 -0.083340 18 1 0 -2.828461 0.873165 1.247564 19 8 0 -1.129341 -1.112392 0.693796 20 8 0 -0.220615 -0.664552 1.640533 21 1 0 2.784480 -1.527420 0.572166 22 8 0 1.903647 -0.595623 -0.782512 23 8 0 3.042369 -0.756210 0.053258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089763 0.000000 3 H 1.089336 1.769508 0.000000 4 H 1.089085 1.769300 1.770926 0.000000 5 C 1.518973 2.149790 2.156708 2.156495 0.000000 6 C 2.521141 2.735464 2.776311 3.475866 1.553907 7 H 2.915816 2.720491 3.358170 3.860975 2.167363 8 H 2.567193 2.766416 2.395291 3.618676 2.156924 9 C 3.843236 4.213975 4.011332 4.675059 2.561872 10 H 3.777362 4.420992 3.996343 4.364064 2.367507 11 C 4.954121 5.141727 5.314187 5.734768 3.591765 12 H 4.841498 4.979514 5.408819 5.491326 3.443610 13 H 5.832615 6.126818 6.130393 6.562413 4.410317 14 H 5.353107 5.346110 5.672219 6.234950 4.165782 15 C 2.508580 2.808225 3.454448 2.700537 1.522951 16 H 3.466006 3.794465 4.302802 3.717895 2.176728 17 H 2.738913 2.596261 3.763182 3.000181 2.149317 18 H 2.748742 3.186189 3.712421 2.489671 2.151504 19 O 2.329934 3.289822 2.514962 2.639684 1.431262 20 O 3.586696 4.425528 3.855130 3.884684 2.304722 21 H 5.688120 6.335779 5.456286 6.392743 4.592019 22 O 4.501549 4.913843 4.330328 5.401060 3.496314 23 O 5.741323 6.242834 5.582592 6.546460 4.598465 6 7 8 9 10 6 C 0.000000 7 H 1.091909 0.000000 8 H 1.089696 1.765812 0.000000 9 C 1.511876 2.150654 2.120687 0.000000 10 H 2.165452 2.999821 2.817431 1.315140 0.000000 11 C 2.593610 2.649047 3.369353 1.505613 2.276194 12 H 2.815012 2.687313 3.796333 2.134593 2.532171 13 H 3.513503 3.711088 4.202204 2.153932 2.584475 14 H 2.905691 2.645164 3.510812 2.139514 3.219090 15 C 2.554873 2.670422 3.453032 3.256519 2.943058 16 H 2.793097 2.912389 3.828554 2.973877 2.562727 17 H 2.828314 2.515533 3.686663 3.743718 3.757966 18 H 3.494558 3.708194 4.277703 4.173687 3.607110 19 O 2.400751 3.331489 2.755081 2.771046 1.991913 20 O 2.840831 3.715090 3.441398 2.469832 1.216508 21 H 3.881948 4.729298 3.905638 2.681596 2.588711 22 O 2.338119 3.054626 2.280884 1.392203 2.170455 23 O 3.615982 4.296758 3.688086 2.302757 2.645103 11 12 13 14 15 11 C 0.000000 12 H 1.088693 0.000000 13 H 1.086561 1.769552 0.000000 14 H 1.093369 1.770034 1.770649 0.000000 15 C 3.719886 3.124762 4.520922 4.349663 0.000000 16 H 3.097813 2.352155 3.757304 3.863379 1.086858 17 H 4.005924 3.335912 4.930999 4.398235 1.090123 18 H 4.697340 4.066076 5.401597 5.400354 1.089345 19 O 3.990580 3.997979 4.526322 4.772489 2.443392 20 O 3.383672 3.375334 3.645304 4.361300 2.754252 21 H 3.443487 4.287556 3.134019 4.035852 5.490223 22 O 2.453583 3.364756 2.733597 2.763084 4.502369 23 O 2.812231 3.784215 2.504785 3.235528 5.423752 16 17 18 19 20 16 H 0.000000 17 H 1.769721 0.000000 18 H 1.761207 1.770506 0.000000 19 O 2.765153 3.373273 2.671348 0.000000 20 O 2.505065 3.775357 3.052843 1.386598 0.000000 21 H 5.124734 6.224791 6.141992 3.937644 3.304020 22 O 4.321385 4.995819 5.354567 3.412559 3.223103 23 O 5.013621 6.025090 6.208693 4.235602 3.629726 21 22 23 21 H 0.000000 22 O 1.865279 0.000000 23 O 0.964644 1.421614 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598643 -0.533128 -1.067760 2 1 0 -2.854851 0.221608 -1.810938 3 1 0 -2.271796 -1.433862 -1.585932 4 1 0 -3.490640 -0.766485 -0.488113 5 6 0 -1.496908 -0.012556 -0.160861 6 6 0 -0.246843 0.372714 -0.999629 7 1 0 -0.410692 1.357685 -1.441500 8 1 0 -0.147958 -0.349166 -1.809906 9 6 0 1.037112 0.361988 -0.201434 10 1 0 0.609706 -0.214939 0.900416 11 6 0 1.651823 1.679658 0.189395 12 1 0 0.912196 2.291356 0.703233 13 1 0 2.507451 1.538601 0.844084 14 1 0 1.981134 2.214627 -0.705490 15 6 0 -1.993734 1.142580 0.698328 16 1 0 -1.215284 1.526512 1.352447 17 1 0 -2.342650 1.951418 0.056140 18 1 0 -2.823407 0.809039 1.320473 19 8 0 -1.132894 -1.143338 0.637473 20 8 0 -0.218989 -0.757838 1.606402 21 1 0 2.779059 -1.561623 0.474067 22 8 0 1.895872 -0.544909 -0.816491 23 8 0 3.037372 -0.760453 0.002964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475247 0.8476213 0.8202722 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.7964199330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 614.7805885423 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000014 0.000002 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 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) = -537.147678553 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0058 = 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 -0.000000695 -0.000001096 0.000001002 2 1 -0.000000260 -0.000001621 0.000001013 3 1 0.000000275 -0.000000399 0.000001075 4 1 0.000000751 -0.000000970 0.000001108 5 6 -0.000000571 -0.000006526 -0.000000276 6 6 0.000000071 0.000000898 -0.000002969 7 1 -0.000000645 -0.000000611 0.000001632 8 1 -0.000000049 -0.000000570 0.000000530 9 6 -0.000004807 -0.000008198 0.000007674 10 1 0.000003468 0.000003997 -0.000010316 11 6 0.000001410 -0.000000027 -0.000002169 12 1 0.000000423 0.000000545 -0.000002020 13 1 -0.000000564 0.000000881 -0.000001022 14 1 -0.000000783 -0.000000545 -0.000001586 15 6 0.000000783 0.000001260 -0.000001266 16 1 -0.000000902 0.000000644 -0.000000156 17 1 0.000002095 0.000000479 -0.000001362 18 1 -0.000000940 0.000001816 -0.000002136 19 8 0.000004010 0.000003785 0.000002576 20 8 -0.000006394 0.000003070 0.000004488 21 1 0.000002284 0.000005556 0.000001803 22 8 -0.000005150 0.000007231 -0.000001571 23 8 0.000006190 -0.000009600 0.000003945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010316 RMS 0.000003323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026806 RMS 0.000004243 Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16799 0.00100 0.00214 0.00263 0.00346 Eigenvalues --- 0.00782 0.01110 0.01790 0.03058 0.03445 Eigenvalues --- 0.03795 0.03935 0.04339 0.04414 0.04467 Eigenvalues --- 0.04531 0.04629 0.05587 0.05613 0.07306 Eigenvalues --- 0.07400 0.07757 0.10293 0.11589 0.11982 Eigenvalues --- 0.12057 0.12371 0.13159 0.13837 0.14196 Eigenvalues --- 0.14399 0.14770 0.15375 0.16639 0.17693 Eigenvalues --- 0.18647 0.19370 0.21857 0.22843 0.23831 Eigenvalues --- 0.25680 0.26168 0.27557 0.28141 0.29371 Eigenvalues --- 0.31326 0.31469 0.32235 0.32407 0.32973 Eigenvalues --- 0.33087 0.33142 0.33253 0.33400 0.33641 Eigenvalues --- 0.33776 0.34161 0.34231 0.42436 0.48115 Eigenvalues --- 0.59374 0.77343 1.37678 Eigenvectors required to have negative eigenvalues: R13 R20 R12 A15 A11 1 0.94534 -0.15348 0.09062 -0.08991 -0.06979 D44 D36 A34 D37 D41 1 0.06786 0.05593 -0.05473 0.05035 -0.04983 RFO step: Lambda0=1.570671926D-09 Lambda=-1.36403917D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024528 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R4 2.87044 0.00000 0.00000 0.00000 0.00000 2.87044 R5 2.93646 -0.00001 0.00000 0.00001 0.00001 2.93647 R6 2.87796 0.00000 0.00000 0.00001 0.00001 2.87797 R7 2.70469 -0.00001 0.00000 -0.00001 -0.00001 2.70469 R8 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R9 2.05923 0.00000 0.00000 0.00000 0.00000 2.05922 R10 2.85703 0.00000 0.00000 0.00000 0.00000 2.85704 R11 2.84520 0.00000 0.00000 0.00000 0.00000 2.84519 R12 2.63088 0.00000 0.00000 -0.00001 -0.00001 2.63087 R13 2.29887 0.00001 0.00000 -0.00009 -0.00009 2.29878 R14 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R15 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R16 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R17 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R18 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R19 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.62029 -0.00001 0.00000 0.00000 0.00000 2.62030 R21 1.82291 0.00000 0.00000 -0.00001 -0.00001 1.82290 R22 2.68646 0.00001 0.00000 0.00001 0.00001 2.68647 A1 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A2 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 A3 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A4 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A5 1.92811 0.00000 0.00000 0.00002 0.00002 1.92812 A6 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A7 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A8 1.93923 0.00000 0.00000 0.00000 0.00000 1.93923 A9 1.82010 0.00000 0.00000 0.00000 0.00000 1.82010 A10 1.95941 0.00000 0.00000 -0.00003 -0.00003 1.95938 A11 1.86749 -0.00001 0.00000 0.00004 0.00004 1.86753 A12 1.94716 0.00000 0.00000 0.00000 0.00000 1.94715 A13 1.89798 0.00000 0.00000 -0.00002 -0.00002 1.89796 A14 1.88612 0.00000 0.00000 0.00001 0.00001 1.88613 A15 1.97845 -0.00001 0.00000 0.00003 0.00003 1.97847 A16 1.88629 0.00000 0.00000 0.00001 0.00001 1.88630 A17 1.92568 0.00000 0.00000 -0.00002 -0.00002 1.92566 A18 1.88684 0.00000 0.00000 -0.00001 -0.00001 1.88683 A19 2.06868 0.00000 0.00000 -0.00001 -0.00001 2.06866 A20 1.87049 0.00000 0.00000 -0.00001 -0.00001 1.87048 A21 2.01854 0.00000 0.00000 0.00001 0.00001 2.01856 A22 1.91439 0.00000 0.00000 -0.00001 -0.00001 1.91437 A23 1.94367 0.00000 0.00000 0.00001 0.00001 1.94368 A24 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A25 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A26 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A27 1.89599 0.00000 0.00000 0.00000 0.00000 1.89600 A28 1.95392 0.00000 0.00000 -0.00003 -0.00003 1.95389 A29 1.91223 0.00000 0.00000 0.00001 0.00001 1.91225 A30 1.91604 0.00000 0.00000 0.00002 0.00002 1.91606 A31 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A32 1.88593 0.00000 0.00000 0.00000 0.00000 1.88593 A33 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A34 1.91532 -0.00003 0.00000 0.00001 0.00001 1.91532 A35 1.73912 -0.00001 0.00000 -0.00003 -0.00003 1.73908 A36 1.91708 0.00001 0.00000 0.00005 0.00005 1.91713 A37 1.76442 0.00000 0.00000 0.00003 0.00003 1.76445 D1 -1.01090 0.00000 0.00000 -0.00030 -0.00030 -1.01120 D2 1.17297 0.00000 0.00000 -0.00034 -0.00034 1.17264 D3 -3.01022 0.00000 0.00000 -0.00034 -0.00034 -3.01056 D4 1.08007 0.00000 0.00000 -0.00029 -0.00029 1.07978 D5 -3.01924 0.00000 0.00000 -0.00033 -0.00033 -3.01957 D6 -0.91925 0.00000 0.00000 -0.00033 -0.00033 -0.91958 D7 -3.10184 0.00000 0.00000 -0.00029 -0.00029 -3.10213 D8 -0.91797 0.00000 0.00000 -0.00033 -0.00033 -0.91829 D9 1.18202 0.00000 0.00000 -0.00033 -0.00033 1.18169 D10 1.39822 0.00000 0.00000 0.00013 0.00013 1.39835 D11 -0.64537 0.00000 0.00000 0.00013 0.00013 -0.64524 D12 -2.73628 0.00000 0.00000 0.00011 0.00011 -2.73616 D13 -0.77411 0.00000 0.00000 0.00016 0.00016 -0.77395 D14 -2.81770 0.00000 0.00000 0.00016 0.00016 -2.81754 D15 1.37458 0.00000 0.00000 0.00014 0.00014 1.37472 D16 -2.91590 0.00000 0.00000 0.00016 0.00016 -2.91575 D17 1.32370 0.00000 0.00000 0.00015 0.00015 1.32385 D18 -0.76721 0.00001 0.00000 0.00014 0.00014 -0.76708 D19 -3.14063 0.00000 0.00000 -0.00057 -0.00057 -3.14120 D20 -1.03313 0.00000 0.00000 -0.00058 -0.00058 -1.03371 D21 1.04807 0.00000 0.00000 -0.00057 -0.00057 1.04751 D22 -0.97658 0.00000 0.00000 -0.00059 -0.00059 -0.97718 D23 1.13092 0.00000 0.00000 -0.00060 -0.00060 1.13031 D24 -3.07106 0.00000 0.00000 -0.00059 -0.00059 -3.07166 D25 1.11955 0.00000 0.00000 -0.00057 -0.00057 1.11898 D26 -3.05614 -0.00001 0.00000 -0.00058 -0.00058 -3.05672 D27 -0.97493 -0.00001 0.00000 -0.00057 -0.00057 -0.97550 D28 -3.03757 0.00000 0.00000 -0.00006 -0.00006 -3.03764 D29 1.20649 -0.00001 0.00000 -0.00008 -0.00008 1.20641 D30 -0.94291 0.00000 0.00000 -0.00007 -0.00007 -0.94298 D31 -1.84188 0.00000 0.00000 0.00008 0.00008 -1.84180 D32 2.11769 0.00000 0.00000 0.00008 0.00008 2.11777 D33 0.29148 0.00000 0.00000 0.00006 0.00006 0.29154 D34 -2.03214 0.00000 0.00000 0.00007 0.00007 -2.03208 D35 2.35081 0.00000 0.00000 0.00005 0.00005 2.35086 D36 0.02719 0.00000 0.00000 0.00005 0.00005 0.02724 D37 0.93289 0.00000 0.00000 -0.00002 -0.00002 0.93286 D38 3.03763 0.00000 0.00000 -0.00003 -0.00003 3.03760 D39 -1.14486 0.00000 0.00000 -0.00002 -0.00002 -1.14487 D40 -3.09302 0.00000 0.00000 -0.00004 -0.00004 -3.09306 D41 -0.98827 0.00000 0.00000 -0.00004 -0.00004 -0.98832 D42 1.11243 0.00000 0.00000 -0.00003 -0.00003 1.11239 D43 -2.98072 0.00000 0.00000 -0.00014 -0.00014 -2.98086 D44 0.95219 0.00000 0.00000 -0.00012 -0.00012 0.95207 D45 -0.92344 0.00000 0.00000 -0.00012 -0.00012 -0.92356 D46 1.67366 0.00000 0.00000 -0.00036 -0.00036 1.67330 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-6.034860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5539 -DE/DX = 0.0 ! ! R6 R(5,15) 1.523 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5119 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5056 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3922 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2165 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0866 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0934 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3866 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9646 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4216 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5908 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5904 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7684 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4723 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4704 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2544 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1098 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.2841 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2658 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.9996 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.5638 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7461 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0667 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.3567 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0766 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3336 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.108 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.5266 -DE/DX = 0.0 ! ! A20 A(6,9,22) 107.171 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.654 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.6863 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3643 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.7989 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8771 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4216 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6324 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.9512 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.563 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.7812 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7653 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.0557 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6538 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7397 -DE/DX = 0.0 ! ! A35 A(10,20,19) 99.6441 -DE/DX = 0.0 ! ! A36 A(9,22,23) 109.8405 -DE/DX = 0.0 ! ! A37 A(21,23,22) 101.0938 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.9205 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 67.2065 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -172.4729 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.8832 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -172.9898 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -52.6692 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.7226 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.5956 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.725 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 80.112 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -36.9768 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -156.777 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -44.3534 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -161.4422 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.7575 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -167.069 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 75.8422 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -43.958 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -179.9449 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.194 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.0502 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.9541 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 64.7967 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.959 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 64.1454 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -175.1038 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.8595 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.0402 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.1268 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.0247 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -105.5317 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 121.3345 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 16.7007 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -116.4331 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 134.6916 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) 1.5578 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 53.4505 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 174.0435 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -65.5954 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -177.2167 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -56.6238 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 63.7373 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -170.7826 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 54.5564 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) -52.9093 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) 95.8936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589801 -0.613927 -1.051823 2 1 0 -2.845159 0.092393 -1.841435 3 1 0 -2.258135 -1.544032 -1.511776 4 1 0 -3.483501 -0.813724 -0.462344 5 6 0 -1.493391 -0.034522 -0.174639 6 6 0 -0.241002 0.301962 -1.030751 7 1 0 -0.405936 1.257073 -1.533567 8 1 0 -0.136612 -0.468500 -1.794249 9 6 0 1.039654 0.344935 -0.228351 10 1 0 0.609390 -0.163857 0.905490 11 6 0 1.648825 1.686296 0.082346 12 1 0 0.905259 2.326325 0.554284 13 1 0 2.502141 1.588904 0.747913 14 1 0 1.980261 2.165742 -0.842714 15 6 0 -1.997204 1.170112 0.609202 16 1 0 -1.222619 1.596410 1.241301 17 1 0 -2.345849 1.936401 -0.083340 18 1 0 -2.828461 0.873165 1.247564 19 8 0 -1.129341 -1.112392 0.693796 20 8 0 -0.220615 -0.664552 1.640533 21 1 0 2.784480 -1.527420 0.572166 22 8 0 1.903647 -0.595623 -0.782512 23 8 0 3.042369 -0.756210 0.053258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089763 0.000000 3 H 1.089336 1.769508 0.000000 4 H 1.089085 1.769300 1.770926 0.000000 5 C 1.518973 2.149790 2.156708 2.156495 0.000000 6 C 2.521141 2.735464 2.776311 3.475866 1.553907 7 H 2.915816 2.720491 3.358170 3.860975 2.167363 8 H 2.567193 2.766416 2.395291 3.618676 2.156924 9 C 3.843236 4.213975 4.011332 4.675059 2.561872 10 H 3.777362 4.420992 3.996343 4.364064 2.367507 11 C 4.954121 5.141727 5.314187 5.734768 3.591765 12 H 4.841498 4.979514 5.408819 5.491326 3.443610 13 H 5.832615 6.126818 6.130393 6.562413 4.410317 14 H 5.353107 5.346110 5.672219 6.234950 4.165782 15 C 2.508580 2.808225 3.454448 2.700537 1.522951 16 H 3.466006 3.794465 4.302802 3.717895 2.176728 17 H 2.738913 2.596261 3.763182 3.000181 2.149317 18 H 2.748742 3.186189 3.712421 2.489671 2.151504 19 O 2.329934 3.289822 2.514962 2.639684 1.431262 20 O 3.586696 4.425528 3.855130 3.884684 2.304722 21 H 5.688120 6.335779 5.456286 6.392743 4.592019 22 O 4.501549 4.913843 4.330328 5.401060 3.496314 23 O 5.741323 6.242834 5.582592 6.546460 4.598465 6 7 8 9 10 6 C 0.000000 7 H 1.091909 0.000000 8 H 1.089696 1.765812 0.000000 9 C 1.511876 2.150654 2.120687 0.000000 10 H 2.165452 2.999821 2.817431 1.315140 0.000000 11 C 2.593610 2.649047 3.369353 1.505613 2.276194 12 H 2.815012 2.687313 3.796333 2.134593 2.532171 13 H 3.513503 3.711088 4.202204 2.153932 2.584475 14 H 2.905691 2.645164 3.510812 2.139514 3.219090 15 C 2.554873 2.670422 3.453032 3.256519 2.943058 16 H 2.793097 2.912389 3.828554 2.973877 2.562727 17 H 2.828314 2.515533 3.686663 3.743718 3.757966 18 H 3.494558 3.708194 4.277703 4.173687 3.607110 19 O 2.400751 3.331489 2.755081 2.771046 1.991913 20 O 2.840831 3.715090 3.441398 2.469832 1.216508 21 H 3.881948 4.729298 3.905638 2.681596 2.588711 22 O 2.338119 3.054626 2.280884 1.392203 2.170455 23 O 3.615982 4.296758 3.688086 2.302757 2.645103 11 12 13 14 15 11 C 0.000000 12 H 1.088693 0.000000 13 H 1.086561 1.769552 0.000000 14 H 1.093369 1.770034 1.770649 0.000000 15 C 3.719886 3.124762 4.520922 4.349663 0.000000 16 H 3.097813 2.352155 3.757304 3.863379 1.086858 17 H 4.005924 3.335912 4.930999 4.398235 1.090123 18 H 4.697340 4.066076 5.401597 5.400354 1.089345 19 O 3.990580 3.997979 4.526322 4.772489 2.443392 20 O 3.383672 3.375334 3.645304 4.361300 2.754252 21 H 3.443487 4.287556 3.134019 4.035852 5.490223 22 O 2.453583 3.364756 2.733597 2.763084 4.502369 23 O 2.812231 3.784215 2.504785 3.235528 5.423752 16 17 18 19 20 16 H 0.000000 17 H 1.769721 0.000000 18 H 1.761207 1.770506 0.000000 19 O 2.765153 3.373273 2.671348 0.000000 20 O 2.505065 3.775357 3.052843 1.386598 0.000000 21 H 5.124734 6.224791 6.141992 3.937644 3.304020 22 O 4.321385 4.995819 5.354567 3.412559 3.223103 23 O 5.013621 6.025090 6.208693 4.235602 3.629726 21 22 23 21 H 0.000000 22 O 1.865279 0.000000 23 O 0.964644 1.421614 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598643 -0.533128 -1.067760 2 1 0 -2.854851 0.221608 -1.810938 3 1 0 -2.271796 -1.433862 -1.585932 4 1 0 -3.490640 -0.766485 -0.488113 5 6 0 -1.496908 -0.012556 -0.160861 6 6 0 -0.246843 0.372714 -0.999629 7 1 0 -0.410692 1.357685 -1.441500 8 1 0 -0.147958 -0.349166 -1.809906 9 6 0 1.037112 0.361988 -0.201434 10 1 0 0.609706 -0.214939 0.900416 11 6 0 1.651823 1.679658 0.189395 12 1 0 0.912196 2.291356 0.703233 13 1 0 2.507451 1.538601 0.844084 14 1 0 1.981134 2.214627 -0.705490 15 6 0 -1.993734 1.142580 0.698328 16 1 0 -1.215284 1.526512 1.352447 17 1 0 -2.342650 1.951418 0.056140 18 1 0 -2.823407 0.809039 1.320473 19 8 0 -1.132894 -1.143338 0.637473 20 8 0 -0.218989 -0.757838 1.606402 21 1 0 2.779059 -1.561623 0.474067 22 8 0 1.895872 -0.544909 -0.816491 23 8 0 3.037372 -0.760453 0.002964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475247 0.8476213 0.8202722 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.34025 -19.32311 -19.31698 -19.30265 -10.36523 Alpha occ. eigenvalues -- -10.36274 -10.30430 -10.29150 -10.28628 -10.28221 Alpha occ. eigenvalues -- -1.26114 -1.24294 -1.04454 -0.99738 -0.90735 Alpha occ. eigenvalues -- -0.85997 -0.81286 -0.80190 -0.71054 -0.69055 Alpha occ. eigenvalues -- -0.62942 -0.61161 -0.59192 -0.58504 -0.56227 Alpha occ. eigenvalues -- -0.54361 -0.53136 -0.51709 -0.50811 -0.50024 Alpha occ. eigenvalues -- -0.48715 -0.47912 -0.47095 -0.46146 -0.45137 Alpha occ. eigenvalues -- -0.42846 -0.41604 -0.40088 -0.39876 -0.34646 Alpha occ. eigenvalues -- -0.29345 Alpha virt. eigenvalues -- 0.02747 0.03414 0.03819 0.03855 0.04951 Alpha virt. eigenvalues -- 0.05364 0.05523 0.05871 0.06331 0.07517 Alpha virt. eigenvalues -- 0.07746 0.08224 0.08328 0.09604 0.10033 Alpha virt. eigenvalues -- 0.10686 0.11443 0.11715 0.11860 0.12302 Alpha virt. eigenvalues -- 0.12574 0.12826 0.13077 0.13271 0.13868 Alpha virt. eigenvalues -- 0.14394 0.14690 0.15391 0.15591 0.16054 Alpha virt. eigenvalues -- 0.16469 0.16862 0.17094 0.17464 0.17836 Alpha virt. eigenvalues -- 0.18299 0.19178 0.19799 0.20813 0.21456 Alpha virt. eigenvalues -- 0.21697 0.21764 0.21941 0.23039 0.23277 Alpha virt. eigenvalues -- 0.23434 0.24041 0.24135 0.24527 0.25276 Alpha virt. eigenvalues -- 0.25552 0.26074 0.26904 0.27155 0.27916 Alpha virt. eigenvalues -- 0.28072 0.28710 0.29273 0.29322 0.29813 Alpha virt. eigenvalues -- 0.30200 0.30972 0.31351 0.32282 0.32804 Alpha virt. eigenvalues -- 0.32882 0.33546 0.33650 0.34106 0.34947 Alpha virt. eigenvalues -- 0.35145 0.35580 0.35950 0.36425 0.36674 Alpha virt. eigenvalues -- 0.37112 0.37690 0.37911 0.38696 0.39150 Alpha virt. eigenvalues -- 0.39320 0.39615 0.40002 0.40303 0.40613 Alpha virt. eigenvalues -- 0.40858 0.41250 0.42056 0.42222 0.42518 Alpha virt. eigenvalues -- 0.42939 0.43538 0.44258 0.44424 0.45271 Alpha virt. eigenvalues -- 0.45482 0.46231 0.46383 0.47120 0.47505 Alpha virt. eigenvalues -- 0.47774 0.48186 0.48601 0.49272 0.49712 Alpha virt. eigenvalues -- 0.49917 0.50161 0.50523 0.50672 0.51685 Alpha virt. eigenvalues -- 0.52276 0.52929 0.53280 0.54023 0.54124 Alpha virt. eigenvalues -- 0.54557 0.54833 0.55467 0.55890 0.56907 Alpha virt. eigenvalues -- 0.57417 0.58088 0.58496 0.58749 0.59801 Alpha virt. eigenvalues -- 0.60263 0.60898 0.61453 0.61870 0.62416 Alpha virt. eigenvalues -- 0.62871 0.63087 0.63366 0.64142 0.64473 Alpha virt. eigenvalues -- 0.65290 0.66063 0.66477 0.67987 0.68115 Alpha virt. eigenvalues -- 0.68260 0.69356 0.69936 0.70571 0.70814 Alpha virt. eigenvalues -- 0.71516 0.72745 0.73585 0.74187 0.75171 Alpha virt. eigenvalues -- 0.75346 0.76535 0.76911 0.77647 0.78069 Alpha virt. eigenvalues -- 0.78177 0.79816 0.80252 0.80825 0.80983 Alpha virt. eigenvalues -- 0.81713 0.82380 0.82921 0.83210 0.83529 Alpha virt. eigenvalues -- 0.84303 0.84453 0.84918 0.86064 0.86530 Alpha virt. eigenvalues -- 0.87519 0.87805 0.88082 0.88685 0.89532 Alpha virt. eigenvalues -- 0.89912 0.90411 0.91313 0.91708 0.91988 Alpha virt. eigenvalues -- 0.92673 0.93387 0.93926 0.94364 0.95063 Alpha virt. eigenvalues -- 0.95395 0.95623 0.96222 0.96726 0.97450 Alpha virt. eigenvalues -- 0.97652 0.98120 0.98251 0.99131 0.99763 Alpha virt. eigenvalues -- 1.00399 1.00597 1.01738 1.02489 1.03111 Alpha virt. eigenvalues -- 1.03434 1.03851 1.05360 1.05676 1.06788 Alpha virt. eigenvalues -- 1.07001 1.07528 1.08052 1.08470 1.09364 Alpha virt. eigenvalues -- 1.10032 1.10249 1.11414 1.11787 1.12338 Alpha virt. eigenvalues -- 1.12569 1.13089 1.13785 1.14579 1.15081 Alpha virt. eigenvalues -- 1.15596 1.15992 1.16857 1.17452 1.17970 Alpha virt. eigenvalues -- 1.18427 1.19775 1.20428 1.21038 1.21460 Alpha virt. eigenvalues -- 1.22076 1.23158 1.23602 1.24508 1.25250 Alpha virt. eigenvalues -- 1.25656 1.26303 1.27328 1.28270 1.28768 Alpha virt. eigenvalues -- 1.29351 1.31123 1.31667 1.32273 1.33357 Alpha virt. eigenvalues -- 1.33916 1.34622 1.34794 1.35191 1.36511 Alpha virt. eigenvalues -- 1.36982 1.38046 1.38222 1.39324 1.40227 Alpha virt. eigenvalues -- 1.40628 1.40729 1.41582 1.41877 1.42885 Alpha virt. eigenvalues -- 1.43565 1.43934 1.44974 1.45889 1.47418 Alpha virt. eigenvalues -- 1.47704 1.47970 1.48403 1.49643 1.49872 Alpha virt. eigenvalues -- 1.50742 1.51516 1.52811 1.53214 1.53750 Alpha virt. eigenvalues -- 1.54525 1.55042 1.55217 1.56080 1.56592 Alpha virt. eigenvalues -- 1.57454 1.57765 1.57896 1.58985 1.59779 Alpha virt. eigenvalues -- 1.60636 1.60836 1.62038 1.62344 1.63062 Alpha virt. eigenvalues -- 1.63363 1.63569 1.64380 1.65015 1.65355 Alpha virt. eigenvalues -- 1.65773 1.66767 1.67185 1.67616 1.68096 Alpha virt. eigenvalues -- 1.69259 1.70043 1.70479 1.71218 1.71525 Alpha virt. eigenvalues -- 1.72769 1.73875 1.74231 1.74505 1.75026 Alpha virt. eigenvalues -- 1.75852 1.76709 1.77452 1.78905 1.80020 Alpha virt. eigenvalues -- 1.80516 1.81037 1.81576 1.82293 1.82335 Alpha virt. eigenvalues -- 1.83375 1.84113 1.84543 1.85504 1.86417 Alpha virt. eigenvalues -- 1.87279 1.88028 1.89225 1.89641 1.90564 Alpha virt. eigenvalues -- 1.91538 1.92713 1.93342 1.93948 1.95505 Alpha virt. eigenvalues -- 1.95759 1.97194 1.97829 1.98932 1.99612 Alpha virt. eigenvalues -- 2.00485 2.00923 2.01369 2.03428 2.04202 Alpha virt. eigenvalues -- 2.04623 2.05975 2.07023 2.08361 2.09192 Alpha virt. eigenvalues -- 2.09972 2.10562 2.10712 2.11688 2.12677 Alpha virt. eigenvalues -- 2.13033 2.14021 2.14766 2.15452 2.16790 Alpha virt. eigenvalues -- 2.17186 2.19765 2.20235 2.20465 2.21309 Alpha virt. eigenvalues -- 2.22677 2.23560 2.24308 2.24867 2.26639 Alpha virt. eigenvalues -- 2.28280 2.28965 2.29963 2.31207 2.32739 Alpha virt. eigenvalues -- 2.33365 2.33507 2.34884 2.36433 2.37018 Alpha virt. eigenvalues -- 2.37806 2.38509 2.40318 2.41191 2.41671 Alpha virt. eigenvalues -- 2.42696 2.43529 2.44575 2.46784 2.47616 Alpha virt. eigenvalues -- 2.48642 2.50170 2.52124 2.53159 2.55288 Alpha virt. eigenvalues -- 2.56328 2.60404 2.60675 2.61511 2.63149 Alpha virt. eigenvalues -- 2.63936 2.64830 2.66337 2.68302 2.68596 Alpha virt. eigenvalues -- 2.70469 2.70801 2.72010 2.74486 2.76382 Alpha virt. eigenvalues -- 2.77248 2.78678 2.80412 2.81319 2.83139 Alpha virt. eigenvalues -- 2.84081 2.85775 2.87372 2.89324 2.90458 Alpha virt. eigenvalues -- 2.95225 2.96446 2.97924 3.00187 3.01718 Alpha virt. eigenvalues -- 3.02531 3.03652 3.05622 3.06449 3.10325 Alpha virt. eigenvalues -- 3.12502 3.12988 3.15407 3.16415 3.17280 Alpha virt. eigenvalues -- 3.19032 3.21194 3.23705 3.24933 3.25327 Alpha virt. eigenvalues -- 3.27959 3.29590 3.31336 3.31849 3.33041 Alpha virt. eigenvalues -- 3.33586 3.35295 3.36217 3.36462 3.38248 Alpha virt. eigenvalues -- 3.39813 3.41845 3.43034 3.44703 3.44915 Alpha virt. eigenvalues -- 3.47256 3.48053 3.49569 3.50562 3.51638 Alpha virt. eigenvalues -- 3.51984 3.53392 3.53988 3.54684 3.55654 Alpha virt. eigenvalues -- 3.56249 3.58114 3.58731 3.59360 3.60032 Alpha virt. eigenvalues -- 3.60496 3.61958 3.63374 3.64849 3.65986 Alpha virt. eigenvalues -- 3.67359 3.68532 3.69034 3.69262 3.70685 Alpha virt. eigenvalues -- 3.71133 3.71515 3.72759 3.74134 3.75320 Alpha virt. eigenvalues -- 3.75539 3.75963 3.77395 3.79370 3.80417 Alpha virt. eigenvalues -- 3.82106 3.83157 3.84442 3.85170 3.86772 Alpha virt. eigenvalues -- 3.87553 3.88668 3.91529 3.92156 3.93575 Alpha virt. eigenvalues -- 3.94534 3.95266 3.95869 3.96530 3.97574 Alpha virt. eigenvalues -- 3.98639 3.99646 4.00406 4.02249 4.03212 Alpha virt. eigenvalues -- 4.04920 4.05991 4.06475 4.06839 4.07389 Alpha virt. eigenvalues -- 4.09157 4.09997 4.11413 4.13670 4.14248 Alpha virt. eigenvalues -- 4.15955 4.16790 4.17131 4.17934 4.20082 Alpha virt. eigenvalues -- 4.21063 4.21736 4.23046 4.25101 4.26094 Alpha virt. eigenvalues -- 4.26844 4.27896 4.28819 4.30788 4.31627 Alpha virt. eigenvalues -- 4.33789 4.34730 4.36137 4.37318 4.39057 Alpha virt. eigenvalues -- 4.40157 4.40856 4.43480 4.46514 4.47210 Alpha virt. eigenvalues -- 4.47317 4.48827 4.49401 4.51870 4.53718 Alpha virt. eigenvalues -- 4.55439 4.56835 4.57678 4.58687 4.59595 Alpha virt. eigenvalues -- 4.60896 4.61392 4.61960 4.63274 4.63532 Alpha virt. eigenvalues -- 4.65641 4.66412 4.67465 4.69159 4.70765 Alpha virt. eigenvalues -- 4.71474 4.72032 4.73004 4.74335 4.74548 Alpha virt. eigenvalues -- 4.77286 4.78315 4.80504 4.81234 4.83409 Alpha virt. eigenvalues -- 4.84701 4.87404 4.90689 4.91859 4.92763 Alpha virt. eigenvalues -- 4.93861 4.94813 4.95827 4.97823 5.00499 Alpha virt. eigenvalues -- 5.00986 5.02807 5.03312 5.04838 5.06155 Alpha virt. eigenvalues -- 5.07976 5.08508 5.09741 5.10961 5.13078 Alpha virt. eigenvalues -- 5.13533 5.14695 5.15676 5.16785 5.17718 Alpha virt. eigenvalues -- 5.20228 5.20639 5.21369 5.21988 5.23621 Alpha virt. eigenvalues -- 5.26648 5.27938 5.28688 5.29926 5.33271 Alpha virt. eigenvalues -- 5.34339 5.34851 5.37273 5.38855 5.39553 Alpha virt. eigenvalues -- 5.40500 5.43413 5.43850 5.45603 5.47872 Alpha virt. eigenvalues -- 5.48202 5.51118 5.52763 5.53931 5.57058 Alpha virt. eigenvalues -- 5.59552 5.60381 5.64723 5.66225 5.69478 Alpha virt. eigenvalues -- 5.72997 5.75201 5.78189 5.82281 5.84620 Alpha virt. eigenvalues -- 5.84768 5.86905 5.89035 5.89954 5.92790 Alpha virt. eigenvalues -- 5.95618 5.97403 6.00095 6.00941 6.06551 Alpha virt. eigenvalues -- 6.07204 6.07790 6.09794 6.13331 6.13954 Alpha virt. eigenvalues -- 6.19400 6.27110 6.29100 6.33770 6.37235 Alpha virt. eigenvalues -- 6.38067 6.41766 6.46398 6.50017 6.51689 Alpha virt. eigenvalues -- 6.56826 6.58512 6.59427 6.60818 6.62530 Alpha virt. eigenvalues -- 6.63391 6.64829 6.68621 6.71258 6.71943 Alpha virt. eigenvalues -- 6.74021 6.76604 6.77523 6.79333 6.80951 Alpha virt. eigenvalues -- 6.86222 6.90212 6.92597 6.93169 6.96039 Alpha virt. eigenvalues -- 7.01003 7.03279 7.04644 7.06242 7.08088 Alpha virt. eigenvalues -- 7.08899 7.12958 7.16791 7.17849 7.19327 Alpha virt. eigenvalues -- 7.20967 7.26852 7.31020 7.37790 7.44861 Alpha virt. eigenvalues -- 7.47852 7.48429 7.59161 7.62897 7.67859 Alpha virt. eigenvalues -- 7.73913 7.82561 7.85836 8.05836 8.08523 Alpha virt. eigenvalues -- 8.28284 8.40304 8.51854 14.53554 15.39577 Alpha virt. eigenvalues -- 15.66978 16.00209 17.58195 17.77436 18.12469 Alpha virt. eigenvalues -- 18.70581 19.31840 19.92245 Beta occ. eigenvalues -- -19.33787 -19.32301 -19.31489 -19.29156 -10.36238 Beta occ. eigenvalues -- -10.35851 -10.30434 -10.29127 -10.28631 -10.28218 Beta occ. eigenvalues -- -1.25698 -1.22975 -1.03970 -0.98134 -0.89915 Beta occ. eigenvalues -- -0.85341 -0.81102 -0.80139 -0.69912 -0.67951 Beta occ. eigenvalues -- -0.62221 -0.60302 -0.58393 -0.58128 -0.55739 Beta occ. eigenvalues -- -0.53787 -0.52650 -0.50654 -0.50112 -0.49227 Beta occ. eigenvalues -- -0.48555 -0.47013 -0.46681 -0.45843 -0.43825 Beta occ. eigenvalues -- -0.42469 -0.40505 -0.39932 -0.37745 -0.32780 Beta virt. eigenvalues -- -0.03882 0.02935 0.03538 0.03894 0.04126 Beta virt. eigenvalues -- 0.05070 0.05461 0.05722 0.06023 0.06566 Beta virt. eigenvalues -- 0.07560 0.07909 0.08446 0.08456 0.09797 Beta virt. eigenvalues -- 0.10242 0.10793 0.11585 0.11821 0.12089 Beta virt. eigenvalues -- 0.12413 0.12694 0.13026 0.13222 0.13467 Beta virt. eigenvalues -- 0.14015 0.14525 0.14840 0.15493 0.15806 Beta virt. eigenvalues -- 0.16351 0.16680 0.16961 0.17239 0.17598 Beta virt. eigenvalues -- 0.17995 0.18394 0.19437 0.20029 0.20989 Beta virt. eigenvalues -- 0.21656 0.21960 0.21998 0.22171 0.23176 Beta virt. eigenvalues -- 0.23434 0.23626 0.24251 0.24361 0.24660 Beta virt. eigenvalues -- 0.25471 0.25658 0.26274 0.27055 0.27333 Beta virt. eigenvalues -- 0.28082 0.28324 0.28814 0.29382 0.29471 Beta virt. eigenvalues -- 0.29954 0.30524 0.31138 0.31503 0.32493 Beta virt. eigenvalues -- 0.32969 0.33024 0.33666 0.33767 0.34316 Beta virt. eigenvalues -- 0.35092 0.35309 0.35823 0.36126 0.36560 Beta virt. eigenvalues -- 0.36772 0.37231 0.37943 0.38039 0.38793 Beta virt. eigenvalues -- 0.39273 0.39494 0.39759 0.40134 0.40410 Beta virt. eigenvalues -- 0.40817 0.40999 0.41508 0.42219 0.42291 Beta virt. eigenvalues -- 0.42857 0.43022 0.43700 0.44457 0.44723 Beta virt. eigenvalues -- 0.45403 0.45727 0.46297 0.46589 0.47321 Beta virt. eigenvalues -- 0.47584 0.47933 0.48284 0.48916 0.49371 Beta virt. eigenvalues -- 0.49812 0.50021 0.50281 0.50682 0.51026 Beta virt. eigenvalues -- 0.51822 0.52397 0.53055 0.53388 0.54139 Beta virt. eigenvalues -- 0.54206 0.54688 0.55067 0.55585 0.55962 Beta virt. eigenvalues -- 0.57177 0.57580 0.58146 0.58550 0.58968 Beta virt. eigenvalues -- 0.59936 0.60385 0.61052 0.61534 0.61992 Beta virt. eigenvalues -- 0.62514 0.62972 0.63236 0.63486 0.64244 Beta virt. eigenvalues -- 0.64547 0.65415 0.66218 0.66636 0.68074 Beta virt. eigenvalues -- 0.68282 0.68366 0.69688 0.70029 0.70666 Beta virt. eigenvalues -- 0.70872 0.71584 0.72807 0.73626 0.74275 Beta virt. eigenvalues -- 0.75269 0.75405 0.76588 0.77017 0.77721 Beta virt. eigenvalues -- 0.78169 0.78254 0.79911 0.80321 0.80905 Beta virt. eigenvalues -- 0.81140 0.81817 0.82470 0.82970 0.83276 Beta virt. eigenvalues -- 0.83601 0.84423 0.84563 0.84992 0.86147 Beta virt. eigenvalues -- 0.86602 0.87574 0.87966 0.88156 0.88778 Beta virt. eigenvalues -- 0.89646 0.89971 0.90473 0.91348 0.91815 Beta virt. eigenvalues -- 0.92090 0.92745 0.93492 0.94021 0.94433 Beta virt. eigenvalues -- 0.95177 0.95636 0.95758 0.96348 0.96769 Beta virt. eigenvalues -- 0.97547 0.97717 0.98263 0.98392 0.99250 Beta virt. eigenvalues -- 0.99849 1.00468 1.00712 1.01821 1.02615 Beta virt. eigenvalues -- 1.03198 1.03520 1.03980 1.05550 1.05747 Beta virt. eigenvalues -- 1.06888 1.07071 1.07610 1.08157 1.08647 Beta virt. eigenvalues -- 1.09415 1.10094 1.10351 1.11449 1.11892 Beta virt. eigenvalues -- 1.12501 1.12641 1.13185 1.13874 1.14635 Beta virt. eigenvalues -- 1.15165 1.15698 1.16085 1.17002 1.17550 Beta virt. eigenvalues -- 1.18068 1.18483 1.19864 1.20496 1.21108 Beta virt. eigenvalues -- 1.21500 1.22130 1.23203 1.23672 1.24569 Beta virt. eigenvalues -- 1.25305 1.25693 1.26364 1.27393 1.28328 Beta virt. eigenvalues -- 1.28912 1.29453 1.31178 1.31872 1.32367 Beta virt. eigenvalues -- 1.33484 1.34012 1.34727 1.34916 1.35240 Beta virt. eigenvalues -- 1.36620 1.37072 1.38085 1.38374 1.39386 Beta virt. eigenvalues -- 1.40327 1.40687 1.40878 1.41638 1.41977 Beta virt. eigenvalues -- 1.42948 1.43691 1.44001 1.45070 1.46000 Beta virt. eigenvalues -- 1.47541 1.47821 1.48071 1.48535 1.49720 Beta virt. eigenvalues -- 1.49947 1.50836 1.51591 1.52941 1.53331 Beta virt. eigenvalues -- 1.53814 1.54632 1.55187 1.55422 1.56211 Beta virt. eigenvalues -- 1.56673 1.57546 1.57867 1.57962 1.59075 Beta virt. eigenvalues -- 1.59867 1.60712 1.60932 1.62127 1.62470 Beta virt. eigenvalues -- 1.63127 1.63467 1.63673 1.64617 1.65069 Beta virt. eigenvalues -- 1.65495 1.65871 1.66865 1.67309 1.67793 Beta virt. eigenvalues -- 1.68253 1.69460 1.70159 1.70582 1.71480 Beta virt. eigenvalues -- 1.71575 1.72857 1.73997 1.74348 1.74586 Beta virt. eigenvalues -- 1.75152 1.75991 1.76811 1.77583 1.79046 Beta virt. eigenvalues -- 1.80176 1.80671 1.81147 1.81729 1.82409 Beta virt. eigenvalues -- 1.82453 1.83539 1.84231 1.84642 1.85689 Beta virt. eigenvalues -- 1.86560 1.87510 1.88159 1.89310 1.89813 Beta virt. eigenvalues -- 1.90739 1.91649 1.92838 1.93540 1.94019 Beta virt. eigenvalues -- 1.95647 1.95896 1.97369 1.97919 1.99078 Beta virt. eigenvalues -- 1.99745 2.00593 2.01128 2.01561 2.03531 Beta virt. eigenvalues -- 2.04318 2.04780 2.06058 2.07170 2.08462 Beta virt. eigenvalues -- 2.09307 2.10099 2.10691 2.10864 2.11789 Beta virt. eigenvalues -- 2.12790 2.13133 2.14117 2.14833 2.15691 Beta virt. eigenvalues -- 2.16955 2.17276 2.19944 2.20393 2.20584 Beta virt. eigenvalues -- 2.21401 2.22914 2.23763 2.24470 2.25042 Beta virt. eigenvalues -- 2.26788 2.28414 2.29206 2.30161 2.31294 Beta virt. eigenvalues -- 2.32926 2.33646 2.33721 2.34976 2.36584 Beta virt. eigenvalues -- 2.37248 2.38033 2.38646 2.40571 2.41332 Beta virt. eigenvalues -- 2.41812 2.42963 2.43877 2.45017 2.46991 Beta virt. eigenvalues -- 2.47927 2.48822 2.50386 2.52409 2.53352 Beta virt. eigenvalues -- 2.55484 2.56622 2.60767 2.60840 2.61764 Beta virt. eigenvalues -- 2.63404 2.64508 2.65050 2.66518 2.68468 Beta virt. eigenvalues -- 2.68879 2.70743 2.71049 2.72242 2.74677 Beta virt. eigenvalues -- 2.76706 2.77440 2.78983 2.80632 2.81611 Beta virt. eigenvalues -- 2.83399 2.84372 2.85956 2.87754 2.89528 Beta virt. eigenvalues -- 2.90692 2.95574 2.96699 2.98360 3.00541 Beta virt. eigenvalues -- 3.02162 3.02760 3.04235 3.05767 3.06761 Beta virt. eigenvalues -- 3.10557 3.12706 3.13342 3.15534 3.16660 Beta virt. eigenvalues -- 3.17565 3.19342 3.21413 3.23916 3.25208 Beta virt. eigenvalues -- 3.25734 3.28186 3.29989 3.31589 3.32114 Beta virt. eigenvalues -- 3.33254 3.33835 3.35496 3.36475 3.36670 Beta virt. eigenvalues -- 3.38369 3.40091 3.42010 3.43305 3.44927 Beta virt. eigenvalues -- 3.45096 3.47511 3.48267 3.49698 3.50785 Beta virt. eigenvalues -- 3.51937 3.52247 3.53533 3.54075 3.54829 Beta virt. eigenvalues -- 3.55846 3.56537 3.58289 3.58895 3.59623 Beta virt. eigenvalues -- 3.60290 3.60727 3.62282 3.63604 3.65087 Beta virt. eigenvalues -- 3.66158 3.67457 3.68745 3.69206 3.69953 Beta virt. eigenvalues -- 3.71005 3.71459 3.71706 3.72957 3.74469 Beta virt. eigenvalues -- 3.75473 3.75715 3.76106 3.77589 3.79571 Beta virt. eigenvalues -- 3.80576 3.82315 3.83329 3.84589 3.85327 Beta virt. eigenvalues -- 3.86950 3.87877 3.88960 3.91704 3.92405 Beta virt. eigenvalues -- 3.93769 3.94848 3.95437 3.95955 3.96664 Beta virt. eigenvalues -- 3.97717 3.99174 3.99830 4.00659 4.02555 Beta virt. eigenvalues -- 4.03440 4.05125 4.06224 4.06811 4.07184 Beta virt. eigenvalues -- 4.07935 4.09406 4.10363 4.11635 4.13986 Beta virt. eigenvalues -- 4.14461 4.16114 4.16887 4.17329 4.18070 Beta virt. eigenvalues -- 4.20337 4.21372 4.21979 4.23224 4.25396 Beta virt. eigenvalues -- 4.26335 4.27006 4.28046 4.29158 4.31147 Beta virt. eigenvalues -- 4.31858 4.34099 4.34911 4.36371 4.37580 Beta virt. eigenvalues -- 4.39256 4.40463 4.41071 4.43656 4.46698 Beta virt. eigenvalues -- 4.47399 4.47555 4.48968 4.49756 4.52037 Beta virt. eigenvalues -- 4.53851 4.55599 4.57055 4.57842 4.58868 Beta virt. eigenvalues -- 4.59697 4.61118 4.61501 4.62225 4.63541 Beta virt. eigenvalues -- 4.63649 4.66067 4.66666 4.67618 4.69315 Beta virt. eigenvalues -- 4.70908 4.71624 4.72218 4.73116 4.74515 Beta virt. eigenvalues -- 4.74716 4.77421 4.78554 4.80699 4.81332 Beta virt. eigenvalues -- 4.83703 4.85122 4.87696 4.90868 4.92049 Beta virt. eigenvalues -- 4.93024 4.94051 4.94933 4.96105 4.98003 Beta virt. eigenvalues -- 5.00617 5.01250 5.02989 5.03502 5.05050 Beta virt. eigenvalues -- 5.06287 5.08334 5.08738 5.09851 5.11155 Beta virt. eigenvalues -- 5.13289 5.13726 5.14896 5.15786 5.16920 Beta virt. eigenvalues -- 5.17932 5.20426 5.20757 5.21546 5.22209 Beta virt. eigenvalues -- 5.23832 5.26825 5.28076 5.28850 5.30138 Beta virt. eigenvalues -- 5.33398 5.34566 5.35003 5.37374 5.39059 Beta virt. eigenvalues -- 5.39748 5.40624 5.43700 5.44074 5.45706 Beta virt. eigenvalues -- 5.48124 5.48319 5.51264 5.52836 5.54059 Beta virt. eigenvalues -- 5.57238 5.59741 5.60528 5.64848 5.66541 Beta virt. eigenvalues -- 5.69767 5.73530 5.75669 5.78560 5.82874 Beta virt. eigenvalues -- 5.84784 5.84996 5.87483 5.89238 5.90109 Beta virt. eigenvalues -- 5.92903 5.95694 5.97545 6.00273 6.01258 Beta virt. eigenvalues -- 6.06683 6.07353 6.08041 6.10056 6.13529 Beta virt. eigenvalues -- 6.14167 6.19649 6.27701 6.29394 6.34033 Beta virt. eigenvalues -- 6.37947 6.38302 6.42814 6.46543 6.50167 Beta virt. eigenvalues -- 6.52471 6.57011 6.58679 6.59729 6.61289 Beta virt. eigenvalues -- 6.63012 6.63960 6.65140 6.69056 6.71900 Beta virt. eigenvalues -- 6.72629 6.74845 6.77238 6.77825 6.79594 Beta virt. eigenvalues -- 6.81626 6.86694 6.90624 6.93026 6.94186 Beta virt. eigenvalues -- 6.96525 7.01413 7.03539 7.05053 7.06709 Beta virt. eigenvalues -- 7.09344 7.09851 7.13618 7.17488 7.18780 Beta virt. eigenvalues -- 7.20190 7.22244 7.29136 7.32086 7.38313 Beta virt. eigenvalues -- 7.46522 7.48512 7.49528 7.60642 7.64861 Beta virt. eigenvalues -- 7.68163 7.74288 7.82935 7.86891 8.07980 Beta virt. eigenvalues -- 8.09958 8.28468 8.40528 8.52376 14.54939 Beta virt. eigenvalues -- 15.39827 15.67117 16.00514 17.58585 17.77581 Beta virt. eigenvalues -- 18.12485 18.70641 19.32276 19.92372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.308962 0.440515 0.516339 0.422677 -0.939936 0.059062 2 H 0.440515 0.389574 -0.003407 -0.006799 -0.092206 -0.006134 3 H 0.516339 -0.003407 0.403674 0.001824 -0.114326 -0.047821 4 H 0.422677 -0.006799 0.001824 0.377642 -0.036953 0.004643 5 C -0.939936 -0.092206 -0.114326 -0.036953 6.731580 -0.514619 6 C 0.059062 -0.006134 -0.047821 0.004643 -0.514619 7.110391 7 H -0.009563 0.000128 0.002300 -0.000906 0.166597 0.089763 8 H -0.095530 -0.013382 -0.030921 0.000053 -0.132341 0.579850 9 C -0.119090 0.004457 -0.004650 -0.000676 0.041064 -0.675550 10 H -0.026945 -0.001601 -0.004006 0.000094 0.009065 -0.082871 11 C 0.016525 0.001992 0.001312 0.000455 -0.067913 0.065560 12 H -0.001072 -0.000404 0.000377 0.000112 -0.002102 -0.034457 13 H 0.001783 0.000175 0.000071 0.000072 -0.008452 0.011666 14 H 0.000869 0.000276 -0.000106 0.000003 -0.017280 -0.005430 15 C -0.114617 0.003403 -0.004101 -0.024565 -0.539041 -0.027901 16 H 0.037252 0.003041 0.003263 0.000141 -0.145732 -0.048020 17 H -0.019764 -0.001181 -0.001253 -0.004147 0.064209 -0.015644 18 H -0.041112 -0.001022 -0.004892 -0.007799 -0.095827 0.027259 19 O 0.030049 0.001849 0.028459 0.002503 -0.659895 0.138386 20 O 0.005561 0.001462 -0.004860 -0.000397 0.003235 0.101727 21 H -0.000339 0.000026 -0.000059 -0.000050 -0.000869 -0.007690 22 O 0.007570 0.000443 0.001964 0.000057 0.075763 0.040438 23 O 0.001071 0.000141 0.000096 0.000062 0.000999 0.024798 7 8 9 10 11 12 1 C -0.009563 -0.095530 -0.119090 -0.026945 0.016525 -0.001072 2 H 0.000128 -0.013382 0.004457 -0.001601 0.001992 -0.000404 3 H 0.002300 -0.030921 -0.004650 -0.004006 0.001312 0.000377 4 H -0.000906 0.000053 -0.000676 0.000094 0.000455 0.000112 5 C 0.166597 -0.132341 0.041064 0.009065 -0.067913 -0.002102 6 C 0.089763 0.579850 -0.675550 -0.082871 0.065560 -0.034457 7 H 0.540282 -0.106850 -0.015244 0.011539 -0.042317 0.005059 8 H -0.106850 0.618036 -0.102638 -0.012180 0.009104 -0.001993 9 C -0.015244 -0.102638 7.355289 0.300304 -0.578046 0.044947 10 H 0.011539 -0.012180 0.300304 0.732142 -0.171106 -0.026719 11 C -0.042317 0.009104 -0.578046 -0.171106 6.451420 0.317502 12 H 0.005059 -0.001993 0.044947 -0.026719 0.317502 0.379443 13 H -0.002636 -0.002726 -0.110775 -0.031951 0.492011 -0.004674 14 H -0.023118 0.005114 -0.007462 0.005169 0.438213 -0.028533 15 C -0.006769 0.040893 -0.051581 -0.022383 0.008725 0.012513 16 H 0.007660 -0.004028 0.000977 -0.023386 0.000950 -0.001320 17 H -0.010621 0.004799 0.011430 -0.003677 -0.000039 -0.000099 18 H 0.002610 0.003281 -0.006254 0.002741 0.002446 0.001886 19 O -0.016855 0.012802 0.068639 0.013115 0.012640 0.002637 20 O -0.012288 0.015022 -0.248294 -0.042036 0.023503 -0.000281 21 H 0.000950 -0.000801 0.021499 0.026315 -0.017851 -0.002606 22 O 0.004193 0.040421 -0.644381 0.026781 0.086603 0.003947 23 O 0.004643 -0.021016 -0.200593 -0.027931 0.054577 0.001246 13 14 15 16 17 18 1 C 0.001783 0.000869 -0.114617 0.037252 -0.019764 -0.041112 2 H 0.000175 0.000276 0.003403 0.003041 -0.001181 -0.001022 3 H 0.000071 -0.000106 -0.004101 0.003263 -0.001253 -0.004892 4 H 0.000072 0.000003 -0.024565 0.000141 -0.004147 -0.007799 5 C -0.008452 -0.017280 -0.539041 -0.145732 0.064209 -0.095827 6 C 0.011666 -0.005430 -0.027901 -0.048020 -0.015644 0.027259 7 H -0.002636 -0.023118 -0.006769 0.007660 -0.010621 0.002610 8 H -0.002726 0.005114 0.040893 -0.004028 0.004799 0.003281 9 C -0.110775 -0.007462 -0.051581 0.000977 0.011430 -0.006254 10 H -0.031951 0.005169 -0.022383 -0.023386 -0.003677 0.002741 11 C 0.492011 0.438213 0.008725 0.000950 -0.000039 0.002446 12 H -0.004674 -0.028533 0.012513 -0.001320 -0.000099 0.001886 13 H 0.379096 0.014113 -0.001996 -0.004376 -0.000260 0.000111 14 H 0.014113 0.408186 0.000959 -0.000698 -0.000306 0.000006 15 C -0.001996 0.000959 6.681616 0.412547 0.357166 0.497188 16 H -0.004376 -0.000698 0.412547 0.424660 -0.012359 -0.014551 17 H -0.000260 -0.000306 0.357166 -0.012359 0.380945 0.002188 18 H 0.000111 0.000006 0.497188 -0.014551 0.002188 0.407017 19 O 0.002022 0.001690 0.155086 0.021751 -0.005873 -0.006611 20 O -0.002251 0.000110 -0.066466 -0.016341 -0.005632 0.008952 21 H -0.003572 0.000921 0.000459 0.001174 0.000117 -0.000105 22 O 0.009362 -0.009589 0.008924 -0.001450 0.000122 0.000111 23 O 0.010435 -0.010374 -0.004497 0.000409 -0.000211 -0.000088 19 20 21 22 23 1 C 0.030049 0.005561 -0.000339 0.007570 0.001071 2 H 0.001849 0.001462 0.000026 0.000443 0.000141 3 H 0.028459 -0.004860 -0.000059 0.001964 0.000096 4 H 0.002503 -0.000397 -0.000050 0.000057 0.000062 5 C -0.659895 0.003235 -0.000869 0.075763 0.000999 6 C 0.138386 0.101727 -0.007690 0.040438 0.024798 7 H -0.016855 -0.012288 0.000950 0.004193 0.004643 8 H 0.012802 0.015022 -0.000801 0.040421 -0.021016 9 C 0.068639 -0.248294 0.021499 -0.644381 -0.200593 10 H 0.013115 -0.042036 0.026315 0.026781 -0.027931 11 C 0.012640 0.023503 -0.017851 0.086603 0.054577 12 H 0.002637 -0.000281 -0.002606 0.003947 0.001246 13 H 0.002022 -0.002251 -0.003572 0.009362 0.010435 14 H 0.001690 0.000110 0.000921 -0.009589 -0.010374 15 C 0.155086 -0.066466 0.000459 0.008924 -0.004497 16 H 0.021751 -0.016341 0.001174 -0.001450 0.000409 17 H -0.005873 -0.005632 0.000117 0.000122 -0.000211 18 H -0.006611 0.008952 -0.000105 0.000111 -0.000088 19 O 9.139409 -0.290427 -0.000411 -0.013682 0.003315 20 O -0.290427 9.093344 0.002549 0.000157 0.001579 21 H -0.000411 0.002549 0.580829 0.024692 0.194900 22 O -0.013682 0.000157 0.024692 9.046895 -0.151816 23 O 0.003315 0.001579 0.194900 -0.151816 8.457169 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018972 -0.004864 0.005490 0.000780 -0.028488 0.009836 2 H -0.004864 0.000442 -0.000337 -0.000314 0.008393 -0.003121 3 H 0.005490 -0.000337 0.001599 -0.000122 -0.009701 0.003042 4 H 0.000780 -0.000314 -0.000122 -0.000356 -0.003434 0.001652 5 C -0.028488 0.008393 -0.009701 -0.003434 0.095081 -0.019585 6 C 0.009836 -0.003121 0.003042 0.001652 -0.019585 0.042335 7 H -0.002523 0.000100 -0.000636 0.000151 0.003961 0.003923 8 H 0.000148 -0.000041 0.000149 0.000011 -0.010672 0.013149 9 C -0.014537 0.000210 -0.003102 0.000092 0.012127 -0.125275 10 H -0.000536 -0.000262 0.000283 -0.000096 -0.007184 -0.007939 11 C 0.000089 0.000024 0.000031 -0.000088 0.004344 0.007519 12 H 0.000773 -0.000047 0.000099 -0.000008 -0.001355 0.003572 13 H -0.000064 0.000000 -0.000008 0.000003 0.000618 -0.000602 14 H -0.000370 -0.000019 -0.000036 -0.000015 0.000530 -0.001765 15 C 0.000454 0.000622 -0.000298 -0.000556 -0.007802 0.018547 16 H -0.001563 0.000144 -0.000170 -0.000021 0.001772 -0.002562 17 H -0.001104 0.000316 -0.000243 -0.000043 0.007849 -0.002082 18 H 0.001809 -0.000284 0.000226 -0.000002 -0.008210 0.002429 19 O 0.001307 -0.000681 -0.000075 0.001396 -0.010458 -0.023009 20 O 0.009665 -0.000460 0.001578 0.000269 0.000368 0.036866 21 H -0.000152 -0.000001 -0.000034 -0.000006 -0.000358 -0.000358 22 O 0.002421 -0.000038 0.000454 0.000018 -0.000759 0.016841 23 O 0.000291 -0.000012 0.000083 0.000008 0.001291 -0.000746 7 8 9 10 11 12 1 C -0.002523 0.000148 -0.014537 -0.000536 0.000089 0.000773 2 H 0.000100 -0.000041 0.000210 -0.000262 0.000024 -0.000047 3 H -0.000636 0.000149 -0.003102 0.000283 0.000031 0.000099 4 H 0.000151 0.000011 0.000092 -0.000096 -0.000088 -0.000008 5 C 0.003961 -0.010672 0.012127 -0.007184 0.004344 -0.001355 6 C 0.003923 0.013149 -0.125275 -0.007939 0.007519 0.003572 7 H 0.011914 -0.002362 -0.002035 0.000876 0.003756 -0.002067 8 H -0.002362 -0.000634 -0.003980 -0.001574 -0.000155 0.000513 9 C -0.002035 -0.003980 0.811605 0.039929 -0.027694 -0.011160 10 H 0.000876 -0.001574 0.039929 -0.066506 0.003068 0.002028 11 C 0.003756 -0.000155 -0.027694 0.003068 0.014473 -0.000933 12 H -0.002067 0.000513 -0.011160 0.002028 -0.000933 -0.000112 13 H 0.000014 -0.000121 -0.001894 0.000268 0.000231 0.002408 14 H 0.001640 -0.000067 0.005225 -0.001433 0.003139 0.000431 15 C -0.001711 0.000105 -0.019930 0.000253 0.001238 0.001036 16 H 0.000460 -0.000256 0.011115 0.000079 -0.001120 -0.001943 17 H 0.000264 -0.000204 0.001211 -0.000529 0.000099 -0.000128 18 H -0.000288 0.000206 -0.002589 0.000354 0.000098 0.000225 19 O 0.001058 -0.001229 0.059319 0.005391 -0.003409 -0.000770 20 O -0.001835 0.004401 -0.168025 -0.055469 0.010690 0.003190 21 H -0.000016 -0.000013 0.005574 0.000715 -0.001189 -0.000191 22 O -0.000255 0.001147 -0.057802 0.001751 -0.003303 0.000081 23 O -0.000103 -0.000020 -0.013882 -0.000951 0.005011 0.000902 13 14 15 16 17 18 1 C -0.000064 -0.000370 0.000454 -0.001563 -0.001104 0.001809 2 H 0.000000 -0.000019 0.000622 0.000144 0.000316 -0.000284 3 H -0.000008 -0.000036 -0.000298 -0.000170 -0.000243 0.000226 4 H 0.000003 -0.000015 -0.000556 -0.000021 -0.000043 -0.000002 5 C 0.000618 0.000530 -0.007802 0.001772 0.007849 -0.008210 6 C -0.000602 -0.001765 0.018547 -0.002562 -0.002082 0.002429 7 H 0.000014 0.001640 -0.001711 0.000460 0.000264 -0.000288 8 H -0.000121 -0.000067 0.000105 -0.000256 -0.000204 0.000206 9 C -0.001894 0.005225 -0.019930 0.011115 0.001211 -0.002589 10 H 0.000268 -0.001433 0.000253 0.000079 -0.000529 0.000354 11 C 0.000231 0.003139 0.001238 -0.001120 0.000099 0.000098 12 H 0.002408 0.000431 0.001036 -0.001943 -0.000128 0.000225 13 H 0.002656 -0.001948 0.000205 0.000048 0.000029 0.000002 14 H -0.001948 0.005766 -0.000208 0.000220 0.000062 -0.000040 15 C 0.000205 -0.000208 0.002309 -0.003404 -0.004804 0.004099 16 H 0.000048 0.000220 -0.003404 0.004356 -0.000188 -0.000295 17 H 0.000029 0.000062 -0.004804 -0.000188 0.001470 -0.001135 18 H 0.000002 -0.000040 0.004099 -0.000295 -0.001135 0.002265 19 O -0.000174 -0.000102 -0.008103 0.001107 -0.001057 0.001477 20 O -0.000120 0.000369 0.012388 -0.004895 0.000033 -0.000092 21 H 0.000011 0.000064 -0.000091 0.000044 -0.000002 -0.000005 22 O -0.001181 0.000591 0.000967 -0.000547 -0.000054 0.000087 23 O 0.000704 -0.000909 0.000098 -0.000224 -0.000012 0.000029 19 20 21 22 23 1 C 0.001307 0.009665 -0.000152 0.002421 0.000291 2 H -0.000681 -0.000460 -0.000001 -0.000038 -0.000012 3 H -0.000075 0.001578 -0.000034 0.000454 0.000083 4 H 0.001396 0.000269 -0.000006 0.000018 0.000008 5 C -0.010458 0.000368 -0.000358 -0.000759 0.001291 6 C -0.023009 0.036866 -0.000358 0.016841 -0.000746 7 H 0.001058 -0.001835 -0.000016 -0.000255 -0.000103 8 H -0.001229 0.004401 -0.000013 0.001147 -0.000020 9 C 0.059319 -0.168025 0.005574 -0.057802 -0.013882 10 H 0.005391 -0.055469 0.000715 0.001751 -0.000951 11 C -0.003409 0.010690 -0.001189 -0.003303 0.005011 12 H -0.000770 0.003190 -0.000191 0.000081 0.000902 13 H -0.000174 -0.000120 0.000011 -0.001181 0.000704 14 H -0.000102 0.000369 0.000064 0.000591 -0.000909 15 C -0.008103 0.012388 -0.000091 0.000967 0.000098 16 H 0.001107 -0.004895 0.000044 -0.000547 -0.000224 17 H -0.001057 0.000033 -0.000002 -0.000054 -0.000012 18 H 0.001477 -0.000092 -0.000005 0.000087 0.000029 19 O 0.110723 -0.054232 0.000755 -0.006778 -0.001318 20 O -0.054232 0.604292 -0.002128 0.013936 0.002480 21 H 0.000755 -0.002128 0.002786 0.000459 -0.001876 22 O -0.006778 0.013936 0.000459 0.119462 -0.009064 23 O -0.001318 0.002480 -0.001876 -0.009064 0.013043 Mulliken charges and spin densities: 1 2 1 C -1.480268 -0.002165 2 H 0.278656 -0.000231 3 H 0.260721 -0.001727 4 H 0.271954 -0.000683 5 C 2.274980 0.028326 6 C -0.787407 -0.027332 7 H 0.411441 0.014285 8 H 0.195030 -0.001500 9 C 0.916628 0.494501 10 H 0.349530 -0.087483 11 C -1.106265 0.015918 12 H 0.334590 -0.003457 13 H 0.252754 0.001084 14 H 0.227269 0.011126 15 C -1.315561 -0.004586 16 H 0.358432 0.002158 17 H 0.260090 -0.000253 18 H 0.222466 0.000367 19 O -0.640597 0.071139 20 O -0.567929 0.413268 21 H 0.179922 0.003987 22 O -0.557524 0.078434 23 O -0.338913 -0.005176 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.668937 -0.004806 5 C 2.274980 0.028326 6 C -0.180936 -0.014547 9 C 0.916628 0.494501 11 C -0.291652 0.024671 15 C -0.474574 -0.002315 19 O -0.640597 0.071139 20 O -0.218399 0.325785 22 O -0.557524 0.078434 23 O -0.158991 -0.001189 Electronic spatial extent (au): = 1615.5234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9730 Y= 1.9529 Z= -1.1587 Tot= 2.4704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5324 YY= -59.5191 ZZ= -63.9287 XY= -2.5576 XZ= 5.4608 YZ= 0.4263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1277 YY= 2.1410 ZZ= -2.2687 XY= -2.5576 XZ= 5.4608 YZ= 0.4263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7954 YYY= -13.0068 ZZZ= -1.5537 XYY= 15.8342 XXY= -7.5490 XXZ= 11.5841 XZZ= 4.2596 YZZ= -0.1946 YYZ= 0.2392 XYZ= -6.4774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.8894 YYYY= -403.7684 ZZZZ= -355.2988 XXXY= -16.9808 XXXZ= 17.8353 YYYX= -28.4512 YYYZ= -8.2662 ZZZX= -2.5454 ZZZY= -0.6877 XXYY= -259.7453 XXZZ= -268.2417 YYZZ= -123.8350 XXYZ= -17.4574 YYXZ= 8.8895 ZZXY= -3.8982 N-N= 6.147805885423D+02 E-N=-2.487459831523D+03 KE= 5.340628732387D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00156 -1.74842 -0.62388 -0.58321 2 H(1) -0.00021 -0.92671 -0.33067 -0.30912 3 H(1) -0.00002 -0.10363 -0.03698 -0.03457 4 H(1) 0.00002 0.07430 0.02651 0.02478 5 C(13) -0.00010 -0.11644 -0.04155 -0.03884 6 C(13) 0.00519 5.83728 2.08289 1.94711 7 H(1) 0.00926 41.38220 14.76620 13.80362 8 H(1) 0.00076 3.38735 1.20869 1.12990 9 C(13) 0.08917 100.24553 35.77010 33.43831 10 H(1) -0.01684 -75.29182 -26.86599 -25.11465 11 C(13) 0.01308 14.70349 5.24657 4.90456 12 H(1) 0.00027 1.22478 0.43703 0.40854 13 H(1) 0.00203 9.05254 3.23017 3.01960 14 H(1) 0.01153 51.55405 18.39577 17.19658 15 C(13) -0.00048 -0.54472 -0.19437 -0.18170 16 H(1) -0.00008 -0.35431 -0.12643 -0.11819 17 H(1) -0.00014 -0.63898 -0.22800 -0.21314 18 H(1) 0.00032 1.43059 0.51047 0.47719 19 O(17) 0.02004 -12.14943 -4.33522 -4.05261 20 O(17) 0.04333 -26.26721 -9.37279 -8.76180 21 H(1) 0.00115 5.11954 1.82678 1.70769 22 O(17) 0.01363 -8.26300 -2.94844 -2.75624 23 O(17) 0.02356 -14.27999 -5.09546 -4.76329 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001712 -0.002825 0.001113 2 Atom 0.001674 -0.001930 0.000256 3 Atom 0.000696 -0.001966 0.001270 4 Atom 0.003252 -0.002148 -0.001103 5 Atom 0.010325 -0.014246 0.003922 6 Atom -0.008473 -0.012919 0.021392 7 Atom -0.001219 0.000395 0.000824 8 Atom -0.002447 -0.004261 0.006708 9 Atom -0.254507 -0.087124 0.341630 10 Atom -0.014908 -0.044008 0.058915 11 Atom -0.010336 0.032505 -0.022169 12 Atom -0.007242 0.011498 -0.004256 13 Atom 0.004040 -0.000997 -0.003043 14 Atom -0.003744 0.004684 -0.000940 15 Atom 0.000787 0.002715 -0.003502 16 Atom -0.000382 0.004563 -0.004182 17 Atom 0.001276 0.000774 -0.002050 18 Atom 0.003615 -0.000690 -0.002925 19 Atom 0.219602 -0.203353 -0.016249 20 Atom 0.323175 -0.647806 0.324631 21 Atom 0.003849 -0.000399 -0.003449 22 Atom 0.077086 -0.102897 0.025811 23 Atom -0.017964 0.004887 0.013077 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000458 0.003704 -0.000200 2 Atom -0.000245 0.002494 -0.000548 3 Atom 0.001749 0.003051 0.001236 4 Atom 0.000413 0.002357 -0.000099 5 Atom 0.017465 -0.020814 -0.022248 6 Atom 0.001612 -0.001300 -0.015381 7 Atom -0.003991 0.004683 -0.003887 8 Atom 0.001661 0.005381 0.001686 9 Atom 0.105910 -0.174073 -0.382697 10 Atom 0.081175 -0.115755 -0.106069 11 Atom 0.025068 0.000588 -0.000054 12 Atom -0.000306 -0.001690 0.005070 13 Atom 0.009072 0.005615 0.003963 14 Atom 0.005470 -0.002212 -0.002625 15 Atom -0.006954 -0.001134 0.001834 16 Atom -0.005956 -0.002459 0.001245 17 Atom -0.003307 0.000249 -0.000941 18 Atom -0.003584 -0.001032 0.000152 19 Atom 0.051347 -0.330863 -0.075784 20 Atom 0.625168 -1.275378 -0.614116 21 Atom -0.006726 0.001353 -0.002005 22 Atom 0.220736 -0.279108 -0.202235 23 Atom -0.014453 0.008725 -0.015689 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -0.415 -0.148 -0.139 -0.3549 0.8655 0.3534 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 -0.5767 -0.5002 0.6459 Bcc 0.0051 0.689 0.246 0.230 0.7358 0.0254 0.6767 Baa -0.0021 -1.143 -0.408 -0.381 -0.2313 0.8682 0.4390 2 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 -0.5662 -0.4871 0.6649 Bcc 0.0036 1.925 0.687 0.642 0.7911 -0.0948 0.6043 Baa -0.0029 -1.530 -0.546 -0.510 -0.5319 0.8346 0.1430 3 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 -0.5342 -0.4617 0.7081 Bcc 0.0047 2.511 0.896 0.838 0.6571 0.3003 0.6915 Baa -0.0024 -1.284 -0.458 -0.428 -0.3084 0.7276 0.6127 4 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.2576 0.6840 -0.6825 Bcc 0.0043 2.295 0.819 0.765 0.9157 0.0526 0.3984 Baa -0.0295 -3.963 -1.414 -1.322 -0.1156 0.8587 0.4992 5 C(13) Bbb -0.0125 -1.673 -0.597 -0.558 0.7510 -0.2534 0.6098 Bcc 0.0420 5.636 2.011 1.880 0.6501 0.4454 -0.6156 Baa -0.0189 -2.537 -0.905 -0.846 -0.0999 0.9307 0.3520 6 C(13) Bbb -0.0085 -1.135 -0.405 -0.379 0.9937 0.0756 0.0822 Bcc 0.0274 3.672 1.310 1.225 -0.0499 -0.3580 0.9324 Baa -0.0052 -2.761 -0.985 -0.921 0.8357 0.2619 -0.4828 7 H(1) Bbb -0.0032 -1.733 -0.618 -0.578 0.1116 0.7797 0.6161 Bcc 0.0084 4.493 1.603 1.499 0.5378 -0.5687 0.6224 Baa -0.0056 -2.979 -1.063 -0.994 0.7414 -0.6272 -0.2385 8 H(1) Bbb -0.0040 -2.119 -0.756 -0.707 0.5216 0.7623 -0.3832 Bcc 0.0096 5.098 1.819 1.701 0.4222 0.1597 0.8923 Baa -0.3125 -41.928 -14.961 -13.986 -0.2993 0.8561 0.4213 9 C(13) Bbb -0.3013 -40.426 -14.425 -13.485 0.9264 0.1550 0.3431 Bcc 0.6137 82.354 29.386 27.470 -0.2285 -0.4930 0.8395 Baa -0.1139 -60.768 -21.683 -20.270 -0.4122 0.8732 0.2599 10 H(1) Bbb -0.0990 -52.832 -18.852 -17.623 0.7432 0.1573 0.6503 Bcc 0.2129 113.600 40.535 37.893 -0.5270 -0.4612 0.7138 Baa -0.0226 -3.033 -1.082 -1.012 -0.5591 0.2551 0.7889 11 C(13) Bbb -0.0215 -2.879 -1.027 -0.960 0.7157 -0.3319 0.6145 Bcc 0.0441 5.912 2.110 1.972 0.4186 0.9082 0.0030 Baa -0.0082 -4.387 -1.565 -1.463 0.8495 -0.1190 0.5141 12 H(1) Bbb -0.0048 -2.559 -0.913 -0.854 -0.5263 -0.2616 0.8091 Bcc 0.0130 6.946 2.478 2.317 -0.0382 0.9578 0.2849 Baa -0.0079 -4.225 -1.508 -1.409 -0.6311 0.7690 0.1018 13 H(1) Bbb -0.0058 -3.110 -1.110 -1.037 -0.2345 -0.3143 0.9199 Bcc 0.0137 7.335 2.617 2.447 0.7394 0.5567 0.3787 Baa -0.0066 -3.509 -1.252 -1.170 0.9015 -0.3987 0.1681 14 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 -0.0083 0.3726 0.9280 Bcc 0.0086 4.562 1.628 1.522 0.4326 0.8380 -0.3326 Baa -0.0053 -0.718 -0.256 -0.239 0.7126 0.6652 -0.2231 15 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.2771 0.0253 0.9605 Bcc 0.0091 1.225 0.437 0.409 -0.6446 0.7462 0.1662 Baa -0.0058 -3.110 -1.110 -1.037 0.6268 0.2717 0.7303 16 H(1) Bbb -0.0032 -1.682 -0.600 -0.561 -0.5405 -0.5235 0.6587 Bcc 0.0090 4.792 1.710 1.599 -0.5613 0.8076 0.1812 Baa -0.0027 -1.464 -0.523 -0.488 0.4559 0.6034 0.6543 17 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.5221 -0.4140 0.7456 Bcc 0.0044 2.372 0.847 0.791 0.7208 -0.6815 0.1263 Baa -0.0033 -1.751 -0.625 -0.584 0.3508 0.4364 0.8286 18 H(1) Bbb -0.0025 -1.318 -0.470 -0.440 0.3532 0.7578 -0.5486 Bcc 0.0058 3.069 1.095 1.024 0.8673 -0.4851 -0.1117 Baa -0.2686 19.434 6.934 6.482 0.4470 0.5056 0.7380 19 O(17) Bbb -0.1954 14.137 5.044 4.716 -0.3855 0.8533 -0.3511 Bcc 0.4639 -33.570 -11.979 -11.198 0.8072 0.1276 -0.5763 Baa -0.9580 69.322 24.736 23.123 0.6860 -0.6160 0.3872 20 O(17) Bbb -0.9426 68.205 24.337 22.751 0.2857 0.7175 0.6353 Bcc 1.9006 -137.527 -49.073 -45.874 0.6691 0.3252 -0.6682 Baa -0.0057 -3.033 -1.082 -1.012 0.4903 0.7751 0.3986 21 H(1) Bbb -0.0035 -1.870 -0.667 -0.624 -0.3729 -0.2267 0.8997 Bcc 0.0092 4.903 1.750 1.636 0.7877 -0.5898 0.1779 Baa -0.2555 18.490 6.598 6.167 -0.3214 0.8907 0.3214 22 O(17) Bbb -0.2288 16.557 5.908 5.523 0.6811 -0.0184 0.7320 Bcc 0.4843 -35.047 -12.506 -11.690 0.6579 0.4542 -0.6008 Baa -0.0250 1.809 0.645 0.603 0.9067 0.4204 -0.0346 23 O(17) Bbb -0.0054 0.393 0.140 0.131 -0.2808 0.6627 0.6943 Bcc 0.0304 -2.201 -0.786 -0.734 0.3147 -0.6198 0.7189 --------------------------------------------------------------------------------- 1\1\GINC-NODE050\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\25-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.5898008547,-0.6139271088,-1.0518234458\H,-2.845159193 8,0.092393343,-1.8414350768\H,-2.2581349301,-1.5440317083,-1.511776267 1\H,-3.4835012575,-0.813724196,-0.4623440961\C,-1.4933905522,-0.034522 4044,-0.1746387571\C,-0.2410017192,0.3019620821,-1.0307508923\H,-0.405 935936,1.2570733217,-1.5335665095\H,-0.1366120224,-0.4684996715,-1.794 2488064\C,1.0396536976,0.3449352013,-0.228351246\H,0.6093898085,-0.163 8570963,0.9054901893\C,1.6488247778,1.6862961361,0.0823464873\H,0.9052 589639,2.326325147,0.5542839972\H,2.5021414599,1.5889041137,0.74791339 34\H,1.9802606468,2.1657423773,-0.8427142751\C,-1.9972040442,1.1701124 411,0.609202057\H,-1.2226193487,1.5964104943,1.2413006559\H,-2.3458493 517,1.9364013055,-0.0833403693\H,-2.8284605562,0.8731647259,1.24756431 \O,-1.1293413773,-1.1123915124,0.6937956212\O,-0.2206154311,-0.6645520 088,1.6405330964\H,2.784479877,-1.5274197433,0.5721659304\O,1.90364745 31,-0.5956225992,-0.7825120031\O,3.0423688903,-0.75620964,0.0532580063 \\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1476786\S2=0.757834\S2-1= 0.\S2A=0.750034\RMSD=5.926e-09\RMSF=3.323e-06\Dipole=-0.3831998,0.7372 979,-0.5042068\Quadrupole=0.0724826,1.6077939,-1.6802766,-1.6511867,4. 1768373,0.1182574\PG=C01 [X(C6H13O4)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 12 days 9 hours 51 minutes 9.6 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 23:58:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.5898008547,-0.6139271088,-1.0518234458 H,0,-2.8451591938,0.092393343,-1.8414350768 H,0,-2.2581349301,-1.5440317083,-1.5117762671 H,0,-3.4835012575,-0.813724196,-0.4623440961 C,0,-1.4933905522,-0.0345224044,-0.1746387571 C,0,-0.2410017192,0.3019620821,-1.0307508923 H,0,-0.405935936,1.2570733217,-1.5335665095 H,0,-0.1366120224,-0.4684996715,-1.7942488064 C,0,1.0396536976,0.3449352013,-0.228351246 H,0,0.6093898085,-0.1638570963,0.9054901893 C,0,1.6488247778,1.6862961361,0.0823464873 H,0,0.9052589639,2.326325147,0.5542839972 H,0,2.5021414599,1.5889041137,0.7479133934 H,0,1.9802606468,2.1657423773,-0.8427142751 C,0,-1.9972040442,1.1701124411,0.609202057 H,0,-1.2226193487,1.5964104943,1.2413006559 H,0,-2.3458493517,1.9364013055,-0.0833403693 H,0,-2.8284605562,0.8731647259,1.24756431 O,0,-1.1293413773,-1.1123915124,0.6937956212 O,0,-0.2206154311,-0.6645520088,1.6405330964 H,0,2.784479877,-1.5274197433,0.5721659304 O,0,1.9036474531,-0.5956225992,-0.7825120031 O,0,3.0423688903,-0.75620964,0.0532580063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.519 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5539 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.523 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4313 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5119 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5056 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3922 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.2165 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0901 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3866 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9646 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4216 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5908 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5904 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8974 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7684 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4723 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4704 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2544 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.1098 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.2841 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.2658 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.9996 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.5638 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7461 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.0667 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.3567 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.0766 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.3336 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.108 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 118.5266 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 107.171 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.654 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.6863 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3643 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 109.7989 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8771 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4216 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6324 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.9512 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.563 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.7812 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7653 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.0557 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6538 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.7397 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 99.6441 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 109.8405 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 101.0938 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -57.9205 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.2065 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -172.4729 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.8832 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -172.9898 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -52.6692 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.7226 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.5956 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 67.725 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 80.112 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -36.9768 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -156.777 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -44.3534 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -161.4422 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 78.7575 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -167.069 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 75.8422 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -43.958 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -179.9449 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -59.194 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 60.0502 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.9541 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 64.7967 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.959 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 64.1454 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -175.1038 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.8595 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -174.0402 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.1268 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -54.0247 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -105.5317 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 121.3345 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 16.7007 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -116.4331 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 134.6916 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) 1.5578 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 53.4505 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 174.0435 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -65.5954 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -177.2167 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -56.6238 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 63.7373 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -170.7826 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 54.5564 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) -52.9093 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 95.8936 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589801 -0.613927 -1.051823 2 1 0 -2.845159 0.092393 -1.841435 3 1 0 -2.258135 -1.544032 -1.511776 4 1 0 -3.483501 -0.813724 -0.462344 5 6 0 -1.493391 -0.034522 -0.174639 6 6 0 -0.241002 0.301962 -1.030751 7 1 0 -0.405936 1.257073 -1.533567 8 1 0 -0.136612 -0.468500 -1.794249 9 6 0 1.039654 0.344935 -0.228351 10 1 0 0.609390 -0.163857 0.905490 11 6 0 1.648825 1.686296 0.082346 12 1 0 0.905259 2.326325 0.554284 13 1 0 2.502141 1.588904 0.747913 14 1 0 1.980261 2.165742 -0.842714 15 6 0 -1.997204 1.170112 0.609202 16 1 0 -1.222619 1.596410 1.241301 17 1 0 -2.345849 1.936401 -0.083340 18 1 0 -2.828461 0.873165 1.247564 19 8 0 -1.129341 -1.112392 0.693796 20 8 0 -0.220615 -0.664552 1.640533 21 1 0 2.784480 -1.527420 0.572166 22 8 0 1.903647 -0.595623 -0.782512 23 8 0 3.042369 -0.756210 0.053258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089763 0.000000 3 H 1.089336 1.769508 0.000000 4 H 1.089085 1.769300 1.770926 0.000000 5 C 1.518973 2.149790 2.156708 2.156495 0.000000 6 C 2.521141 2.735464 2.776311 3.475866 1.553907 7 H 2.915816 2.720491 3.358170 3.860975 2.167363 8 H 2.567193 2.766416 2.395291 3.618676 2.156924 9 C 3.843236 4.213975 4.011332 4.675059 2.561872 10 H 3.777362 4.420992 3.996343 4.364064 2.367507 11 C 4.954121 5.141727 5.314187 5.734768 3.591765 12 H 4.841498 4.979514 5.408819 5.491326 3.443610 13 H 5.832615 6.126818 6.130393 6.562413 4.410317 14 H 5.353107 5.346110 5.672219 6.234950 4.165782 15 C 2.508580 2.808225 3.454448 2.700537 1.522951 16 H 3.466006 3.794465 4.302802 3.717895 2.176728 17 H 2.738913 2.596261 3.763182 3.000181 2.149317 18 H 2.748742 3.186189 3.712421 2.489671 2.151504 19 O 2.329934 3.289822 2.514962 2.639684 1.431262 20 O 3.586696 4.425528 3.855130 3.884684 2.304722 21 H 5.688120 6.335779 5.456286 6.392743 4.592019 22 O 4.501549 4.913843 4.330328 5.401060 3.496314 23 O 5.741323 6.242834 5.582592 6.546460 4.598465 6 7 8 9 10 6 C 0.000000 7 H 1.091909 0.000000 8 H 1.089696 1.765812 0.000000 9 C 1.511876 2.150654 2.120687 0.000000 10 H 2.165452 2.999821 2.817431 1.315140 0.000000 11 C 2.593610 2.649047 3.369353 1.505613 2.276194 12 H 2.815012 2.687313 3.796333 2.134593 2.532171 13 H 3.513503 3.711088 4.202204 2.153932 2.584475 14 H 2.905691 2.645164 3.510812 2.139514 3.219090 15 C 2.554873 2.670422 3.453032 3.256519 2.943058 16 H 2.793097 2.912389 3.828554 2.973877 2.562727 17 H 2.828314 2.515533 3.686663 3.743718 3.757966 18 H 3.494558 3.708194 4.277703 4.173687 3.607110 19 O 2.400751 3.331489 2.755081 2.771046 1.991913 20 O 2.840831 3.715090 3.441398 2.469832 1.216508 21 H 3.881948 4.729298 3.905638 2.681596 2.588711 22 O 2.338119 3.054626 2.280884 1.392203 2.170455 23 O 3.615982 4.296758 3.688086 2.302757 2.645103 11 12 13 14 15 11 C 0.000000 12 H 1.088693 0.000000 13 H 1.086561 1.769552 0.000000 14 H 1.093369 1.770034 1.770649 0.000000 15 C 3.719886 3.124762 4.520922 4.349663 0.000000 16 H 3.097813 2.352155 3.757304 3.863379 1.086858 17 H 4.005924 3.335912 4.930999 4.398235 1.090123 18 H 4.697340 4.066076 5.401597 5.400354 1.089345 19 O 3.990580 3.997979 4.526322 4.772489 2.443392 20 O 3.383672 3.375334 3.645304 4.361300 2.754252 21 H 3.443487 4.287556 3.134019 4.035852 5.490223 22 O 2.453583 3.364756 2.733597 2.763084 4.502369 23 O 2.812231 3.784215 2.504785 3.235528 5.423752 16 17 18 19 20 16 H 0.000000 17 H 1.769721 0.000000 18 H 1.761207 1.770506 0.000000 19 O 2.765153 3.373273 2.671348 0.000000 20 O 2.505065 3.775357 3.052843 1.386598 0.000000 21 H 5.124734 6.224791 6.141992 3.937644 3.304020 22 O 4.321385 4.995819 5.354567 3.412559 3.223103 23 O 5.013621 6.025090 6.208693 4.235602 3.629726 21 22 23 21 H 0.000000 22 O 1.865279 0.000000 23 O 0.964644 1.421614 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598643 -0.533128 -1.067760 2 1 0 -2.854851 0.221608 -1.810938 3 1 0 -2.271796 -1.433862 -1.585932 4 1 0 -3.490640 -0.766485 -0.488113 5 6 0 -1.496908 -0.012556 -0.160861 6 6 0 -0.246843 0.372714 -0.999629 7 1 0 -0.410692 1.357685 -1.441500 8 1 0 -0.147958 -0.349166 -1.809906 9 6 0 1.037112 0.361988 -0.201434 10 1 0 0.609706 -0.214939 0.900416 11 6 0 1.651823 1.679658 0.189395 12 1 0 0.912196 2.291356 0.703233 13 1 0 2.507451 1.538601 0.844084 14 1 0 1.981134 2.214627 -0.705490 15 6 0 -1.993734 1.142580 0.698328 16 1 0 -1.215284 1.526512 1.352447 17 1 0 -2.342650 1.951418 0.056140 18 1 0 -2.823407 0.809039 1.320473 19 8 0 -1.132894 -1.143338 0.637473 20 8 0 -0.218989 -0.757838 1.606402 21 1 0 2.779059 -1.561623 0.474067 22 8 0 1.895872 -0.544909 -0.816491 23 8 0 3.037372 -0.760453 0.002964 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475247 0.8476213 0.8202722 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.7964199330 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 614.7805885423 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts06.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 = 0.7578 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) = -537.147678553 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0058 = 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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11757112D+03 **** Warning!!: The largest beta MO coefficient is 0.11773218D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.39D+01 3.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.50D+01 3.94D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.15D-01 9.33D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.33D-02 1.37D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.79D-04 1.17D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.24D-06 1.18D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.12D-08 1.46D-05. 58 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.45D-10 1.15D-06. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.29D-12 9.65D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.85D-14 9.19D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.57D-15 3.52D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-15 4.18D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 9.02D-15 5.45D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 2.15D-15 4.36D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 6.13D-15 7.44D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.28D-14 2.27D-08. 2 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 2.83D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 572 with 72 vectors. Isotropic polarizability for W= 0.000000 102.79 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.34025 -19.32311 -19.31698 -19.30265 -10.36523 Alpha occ. eigenvalues -- -10.36274 -10.30430 -10.29150 -10.28628 -10.28221 Alpha occ. eigenvalues -- -1.26114 -1.24294 -1.04454 -0.99738 -0.90735 Alpha occ. eigenvalues -- -0.85997 -0.81286 -0.80190 -0.71054 -0.69055 Alpha occ. eigenvalues -- -0.62942 -0.61161 -0.59192 -0.58504 -0.56227 Alpha occ. eigenvalues -- -0.54361 -0.53136 -0.51709 -0.50811 -0.50024 Alpha occ. eigenvalues -- -0.48715 -0.47912 -0.47095 -0.46146 -0.45137 Alpha occ. eigenvalues -- -0.42846 -0.41604 -0.40088 -0.39876 -0.34646 Alpha occ. eigenvalues -- -0.29345 Alpha virt. eigenvalues -- 0.02747 0.03414 0.03819 0.03855 0.04951 Alpha virt. eigenvalues -- 0.05364 0.05523 0.05871 0.06331 0.07517 Alpha virt. eigenvalues -- 0.07746 0.08224 0.08328 0.09604 0.10033 Alpha virt. eigenvalues -- 0.10686 0.11443 0.11715 0.11860 0.12302 Alpha virt. eigenvalues -- 0.12574 0.12826 0.13077 0.13271 0.13868 Alpha virt. eigenvalues -- 0.14394 0.14690 0.15391 0.15591 0.16054 Alpha virt. eigenvalues -- 0.16469 0.16862 0.17094 0.17464 0.17836 Alpha virt. eigenvalues -- 0.18299 0.19178 0.19799 0.20813 0.21456 Alpha virt. eigenvalues -- 0.21697 0.21764 0.21941 0.23039 0.23277 Alpha virt. eigenvalues -- 0.23434 0.24041 0.24135 0.24527 0.25276 Alpha virt. eigenvalues -- 0.25552 0.26074 0.26904 0.27155 0.27916 Alpha virt. eigenvalues -- 0.28072 0.28710 0.29273 0.29322 0.29813 Alpha virt. eigenvalues -- 0.30200 0.30972 0.31351 0.32282 0.32804 Alpha virt. eigenvalues -- 0.32882 0.33546 0.33650 0.34106 0.34947 Alpha virt. eigenvalues -- 0.35145 0.35580 0.35950 0.36425 0.36674 Alpha virt. eigenvalues -- 0.37112 0.37690 0.37911 0.38696 0.39150 Alpha virt. eigenvalues -- 0.39320 0.39615 0.40002 0.40303 0.40613 Alpha virt. eigenvalues -- 0.40858 0.41250 0.42056 0.42222 0.42518 Alpha virt. eigenvalues -- 0.42939 0.43538 0.44258 0.44424 0.45271 Alpha virt. eigenvalues -- 0.45482 0.46231 0.46383 0.47120 0.47505 Alpha virt. eigenvalues -- 0.47774 0.48186 0.48601 0.49272 0.49712 Alpha virt. eigenvalues -- 0.49917 0.50161 0.50523 0.50672 0.51685 Alpha virt. eigenvalues -- 0.52276 0.52929 0.53280 0.54023 0.54124 Alpha virt. eigenvalues -- 0.54557 0.54833 0.55467 0.55890 0.56907 Alpha virt. eigenvalues -- 0.57417 0.58088 0.58496 0.58749 0.59801 Alpha virt. eigenvalues -- 0.60263 0.60898 0.61453 0.61870 0.62416 Alpha virt. eigenvalues -- 0.62871 0.63087 0.63366 0.64142 0.64473 Alpha virt. eigenvalues -- 0.65290 0.66063 0.66477 0.67987 0.68115 Alpha virt. eigenvalues -- 0.68260 0.69356 0.69936 0.70571 0.70814 Alpha virt. eigenvalues -- 0.71516 0.72745 0.73585 0.74187 0.75171 Alpha virt. eigenvalues -- 0.75346 0.76535 0.76911 0.77647 0.78069 Alpha virt. eigenvalues -- 0.78177 0.79816 0.80252 0.80825 0.80983 Alpha virt. eigenvalues -- 0.81713 0.82380 0.82921 0.83210 0.83529 Alpha virt. eigenvalues -- 0.84303 0.84453 0.84918 0.86064 0.86530 Alpha virt. eigenvalues -- 0.87519 0.87805 0.88082 0.88685 0.89532 Alpha virt. eigenvalues -- 0.89912 0.90411 0.91313 0.91708 0.91988 Alpha virt. eigenvalues -- 0.92673 0.93387 0.93926 0.94364 0.95063 Alpha virt. eigenvalues -- 0.95395 0.95623 0.96222 0.96726 0.97450 Alpha virt. eigenvalues -- 0.97652 0.98120 0.98251 0.99131 0.99763 Alpha virt. eigenvalues -- 1.00399 1.00597 1.01738 1.02489 1.03111 Alpha virt. eigenvalues -- 1.03434 1.03851 1.05360 1.05676 1.06788 Alpha virt. eigenvalues -- 1.07001 1.07528 1.08052 1.08470 1.09364 Alpha virt. eigenvalues -- 1.10032 1.10249 1.11414 1.11787 1.12338 Alpha virt. eigenvalues -- 1.12569 1.13089 1.13785 1.14579 1.15081 Alpha virt. eigenvalues -- 1.15596 1.15992 1.16857 1.17452 1.17970 Alpha virt. eigenvalues -- 1.18427 1.19775 1.20428 1.21038 1.21460 Alpha virt. eigenvalues -- 1.22076 1.23158 1.23602 1.24508 1.25250 Alpha virt. eigenvalues -- 1.25656 1.26303 1.27328 1.28270 1.28768 Alpha virt. eigenvalues -- 1.29351 1.31123 1.31667 1.32273 1.33357 Alpha virt. eigenvalues -- 1.33916 1.34622 1.34794 1.35191 1.36511 Alpha virt. eigenvalues -- 1.36982 1.38046 1.38222 1.39324 1.40227 Alpha virt. eigenvalues -- 1.40628 1.40729 1.41582 1.41877 1.42885 Alpha virt. eigenvalues -- 1.43565 1.43934 1.44974 1.45889 1.47418 Alpha virt. eigenvalues -- 1.47704 1.47970 1.48403 1.49643 1.49872 Alpha virt. eigenvalues -- 1.50742 1.51516 1.52811 1.53214 1.53750 Alpha virt. eigenvalues -- 1.54525 1.55042 1.55217 1.56080 1.56592 Alpha virt. eigenvalues -- 1.57454 1.57765 1.57896 1.58985 1.59779 Alpha virt. eigenvalues -- 1.60636 1.60836 1.62038 1.62344 1.63062 Alpha virt. eigenvalues -- 1.63363 1.63569 1.64380 1.65015 1.65355 Alpha virt. eigenvalues -- 1.65773 1.66767 1.67185 1.67616 1.68096 Alpha virt. eigenvalues -- 1.69259 1.70043 1.70479 1.71218 1.71525 Alpha virt. eigenvalues -- 1.72769 1.73875 1.74231 1.74505 1.75026 Alpha virt. eigenvalues -- 1.75852 1.76709 1.77452 1.78905 1.80020 Alpha virt. eigenvalues -- 1.80516 1.81037 1.81576 1.82293 1.82335 Alpha virt. eigenvalues -- 1.83375 1.84113 1.84543 1.85504 1.86417 Alpha virt. eigenvalues -- 1.87279 1.88028 1.89225 1.89641 1.90564 Alpha virt. eigenvalues -- 1.91538 1.92713 1.93342 1.93948 1.95505 Alpha virt. eigenvalues -- 1.95759 1.97194 1.97829 1.98932 1.99612 Alpha virt. eigenvalues -- 2.00485 2.00923 2.01369 2.03428 2.04202 Alpha virt. eigenvalues -- 2.04623 2.05975 2.07023 2.08361 2.09192 Alpha virt. eigenvalues -- 2.09972 2.10562 2.10712 2.11688 2.12677 Alpha virt. eigenvalues -- 2.13033 2.14021 2.14766 2.15452 2.16790 Alpha virt. eigenvalues -- 2.17186 2.19765 2.20235 2.20465 2.21309 Alpha virt. eigenvalues -- 2.22677 2.23560 2.24308 2.24867 2.26639 Alpha virt. eigenvalues -- 2.28280 2.28965 2.29963 2.31207 2.32739 Alpha virt. eigenvalues -- 2.33365 2.33507 2.34884 2.36433 2.37018 Alpha virt. eigenvalues -- 2.37807 2.38509 2.40318 2.41191 2.41671 Alpha virt. eigenvalues -- 2.42696 2.43529 2.44575 2.46784 2.47616 Alpha virt. eigenvalues -- 2.48642 2.50170 2.52124 2.53159 2.55288 Alpha virt. eigenvalues -- 2.56328 2.60404 2.60675 2.61511 2.63149 Alpha virt. eigenvalues -- 2.63936 2.64830 2.66337 2.68302 2.68596 Alpha virt. eigenvalues -- 2.70469 2.70801 2.72010 2.74486 2.76382 Alpha virt. eigenvalues -- 2.77248 2.78678 2.80412 2.81319 2.83139 Alpha virt. eigenvalues -- 2.84081 2.85775 2.87372 2.89324 2.90458 Alpha virt. eigenvalues -- 2.95225 2.96446 2.97924 3.00187 3.01718 Alpha virt. eigenvalues -- 3.02531 3.03652 3.05622 3.06449 3.10325 Alpha virt. eigenvalues -- 3.12502 3.12988 3.15407 3.16415 3.17280 Alpha virt. eigenvalues -- 3.19032 3.21194 3.23705 3.24933 3.25327 Alpha virt. eigenvalues -- 3.27959 3.29590 3.31336 3.31849 3.33041 Alpha virt. eigenvalues -- 3.33586 3.35295 3.36217 3.36462 3.38248 Alpha virt. eigenvalues -- 3.39813 3.41845 3.43034 3.44703 3.44915 Alpha virt. eigenvalues -- 3.47256 3.48053 3.49569 3.50562 3.51638 Alpha virt. eigenvalues -- 3.51984 3.53392 3.53988 3.54684 3.55654 Alpha virt. eigenvalues -- 3.56249 3.58114 3.58731 3.59360 3.60032 Alpha virt. eigenvalues -- 3.60496 3.61958 3.63374 3.64849 3.65986 Alpha virt. eigenvalues -- 3.67359 3.68532 3.69034 3.69262 3.70685 Alpha virt. eigenvalues -- 3.71133 3.71515 3.72759 3.74134 3.75320 Alpha virt. eigenvalues -- 3.75539 3.75963 3.77395 3.79370 3.80417 Alpha virt. eigenvalues -- 3.82106 3.83157 3.84442 3.85170 3.86772 Alpha virt. eigenvalues -- 3.87553 3.88668 3.91529 3.92156 3.93575 Alpha virt. eigenvalues -- 3.94534 3.95266 3.95869 3.96530 3.97574 Alpha virt. eigenvalues -- 3.98639 3.99646 4.00406 4.02249 4.03212 Alpha virt. eigenvalues -- 4.04920 4.05991 4.06475 4.06839 4.07389 Alpha virt. eigenvalues -- 4.09157 4.09997 4.11413 4.13670 4.14248 Alpha virt. eigenvalues -- 4.15955 4.16790 4.17131 4.17934 4.20082 Alpha virt. eigenvalues -- 4.21063 4.21736 4.23046 4.25101 4.26094 Alpha virt. eigenvalues -- 4.26844 4.27896 4.28819 4.30788 4.31627 Alpha virt. eigenvalues -- 4.33789 4.34730 4.36137 4.37318 4.39057 Alpha virt. eigenvalues -- 4.40157 4.40856 4.43480 4.46514 4.47210 Alpha virt. eigenvalues -- 4.47317 4.48827 4.49401 4.51870 4.53718 Alpha virt. eigenvalues -- 4.55439 4.56835 4.57678 4.58687 4.59595 Alpha virt. eigenvalues -- 4.60896 4.61392 4.61960 4.63274 4.63532 Alpha virt. eigenvalues -- 4.65641 4.66412 4.67465 4.69159 4.70765 Alpha virt. eigenvalues -- 4.71474 4.72032 4.73004 4.74335 4.74548 Alpha virt. eigenvalues -- 4.77286 4.78315 4.80504 4.81234 4.83409 Alpha virt. eigenvalues -- 4.84701 4.87404 4.90689 4.91859 4.92763 Alpha virt. eigenvalues -- 4.93861 4.94813 4.95827 4.97823 5.00499 Alpha virt. eigenvalues -- 5.00986 5.02807 5.03312 5.04838 5.06155 Alpha virt. eigenvalues -- 5.07976 5.08508 5.09741 5.10961 5.13078 Alpha virt. eigenvalues -- 5.13533 5.14695 5.15676 5.16785 5.17718 Alpha virt. eigenvalues -- 5.20228 5.20639 5.21369 5.21988 5.23621 Alpha virt. eigenvalues -- 5.26648 5.27938 5.28688 5.29926 5.33271 Alpha virt. eigenvalues -- 5.34339 5.34851 5.37273 5.38855 5.39553 Alpha virt. eigenvalues -- 5.40500 5.43413 5.43850 5.45603 5.47872 Alpha virt. eigenvalues -- 5.48202 5.51118 5.52763 5.53931 5.57058 Alpha virt. eigenvalues -- 5.59552 5.60381 5.64723 5.66225 5.69478 Alpha virt. eigenvalues -- 5.72997 5.75201 5.78189 5.82281 5.84620 Alpha virt. eigenvalues -- 5.84768 5.86905 5.89035 5.89954 5.92790 Alpha virt. eigenvalues -- 5.95618 5.97403 6.00095 6.00941 6.06551 Alpha virt. eigenvalues -- 6.07204 6.07790 6.09794 6.13331 6.13954 Alpha virt. eigenvalues -- 6.19400 6.27110 6.29100 6.33770 6.37235 Alpha virt. eigenvalues -- 6.38067 6.41766 6.46398 6.50017 6.51689 Alpha virt. eigenvalues -- 6.56826 6.58512 6.59427 6.60818 6.62530 Alpha virt. eigenvalues -- 6.63391 6.64829 6.68621 6.71258 6.71943 Alpha virt. eigenvalues -- 6.74021 6.76604 6.77523 6.79333 6.80951 Alpha virt. eigenvalues -- 6.86222 6.90212 6.92597 6.93169 6.96039 Alpha virt. eigenvalues -- 7.01003 7.03279 7.04644 7.06242 7.08088 Alpha virt. eigenvalues -- 7.08899 7.12958 7.16791 7.17849 7.19327 Alpha virt. eigenvalues -- 7.20967 7.26852 7.31020 7.37790 7.44861 Alpha virt. eigenvalues -- 7.47852 7.48429 7.59161 7.62897 7.67859 Alpha virt. eigenvalues -- 7.73913 7.82561 7.85836 8.05836 8.08523 Alpha virt. eigenvalues -- 8.28284 8.40304 8.51854 14.53554 15.39577 Alpha virt. eigenvalues -- 15.66978 16.00209 17.58195 17.77436 18.12469 Alpha virt. eigenvalues -- 18.70581 19.31840 19.92244 Beta occ. eigenvalues -- -19.33787 -19.32301 -19.31489 -19.29156 -10.36238 Beta occ. eigenvalues -- -10.35851 -10.30434 -10.29127 -10.28631 -10.28218 Beta occ. eigenvalues -- -1.25698 -1.22975 -1.03970 -0.98134 -0.89915 Beta occ. eigenvalues -- -0.85341 -0.81102 -0.80139 -0.69912 -0.67951 Beta occ. eigenvalues -- -0.62221 -0.60302 -0.58393 -0.58128 -0.55739 Beta occ. eigenvalues -- -0.53787 -0.52650 -0.50654 -0.50112 -0.49227 Beta occ. eigenvalues -- -0.48555 -0.47013 -0.46681 -0.45843 -0.43825 Beta occ. eigenvalues -- -0.42469 -0.40505 -0.39932 -0.37745 -0.32780 Beta virt. eigenvalues -- -0.03882 0.02935 0.03538 0.03894 0.04126 Beta virt. eigenvalues -- 0.05070 0.05461 0.05722 0.06023 0.06566 Beta virt. eigenvalues -- 0.07560 0.07909 0.08446 0.08456 0.09797 Beta virt. eigenvalues -- 0.10242 0.10793 0.11585 0.11821 0.12089 Beta virt. eigenvalues -- 0.12413 0.12694 0.13026 0.13222 0.13467 Beta virt. eigenvalues -- 0.14015 0.14525 0.14840 0.15493 0.15806 Beta virt. eigenvalues -- 0.16351 0.16680 0.16961 0.17239 0.17598 Beta virt. eigenvalues -- 0.17995 0.18394 0.19437 0.20029 0.20989 Beta virt. eigenvalues -- 0.21656 0.21960 0.21998 0.22171 0.23176 Beta virt. eigenvalues -- 0.23434 0.23626 0.24251 0.24361 0.24660 Beta virt. eigenvalues -- 0.25471 0.25658 0.26274 0.27055 0.27333 Beta virt. eigenvalues -- 0.28082 0.28324 0.28814 0.29382 0.29471 Beta virt. eigenvalues -- 0.29954 0.30524 0.31138 0.31503 0.32493 Beta virt. eigenvalues -- 0.32969 0.33024 0.33666 0.33767 0.34316 Beta virt. eigenvalues -- 0.35092 0.35309 0.35823 0.36126 0.36560 Beta virt. eigenvalues -- 0.36772 0.37231 0.37943 0.38039 0.38793 Beta virt. eigenvalues -- 0.39273 0.39494 0.39759 0.40134 0.40410 Beta virt. eigenvalues -- 0.40817 0.40999 0.41508 0.42219 0.42291 Beta virt. eigenvalues -- 0.42857 0.43022 0.43700 0.44457 0.44723 Beta virt. eigenvalues -- 0.45403 0.45727 0.46297 0.46589 0.47321 Beta virt. eigenvalues -- 0.47584 0.47933 0.48284 0.48916 0.49371 Beta virt. eigenvalues -- 0.49812 0.50021 0.50281 0.50682 0.51026 Beta virt. eigenvalues -- 0.51822 0.52397 0.53055 0.53388 0.54139 Beta virt. eigenvalues -- 0.54206 0.54688 0.55067 0.55585 0.55962 Beta virt. eigenvalues -- 0.57177 0.57580 0.58146 0.58550 0.58968 Beta virt. eigenvalues -- 0.59936 0.60385 0.61052 0.61534 0.61992 Beta virt. eigenvalues -- 0.62514 0.62972 0.63236 0.63486 0.64244 Beta virt. eigenvalues -- 0.64547 0.65415 0.66218 0.66636 0.68074 Beta virt. eigenvalues -- 0.68282 0.68366 0.69688 0.70029 0.70666 Beta virt. eigenvalues -- 0.70872 0.71584 0.72807 0.73626 0.74275 Beta virt. eigenvalues -- 0.75269 0.75405 0.76588 0.77017 0.77721 Beta virt. eigenvalues -- 0.78169 0.78254 0.79911 0.80321 0.80905 Beta virt. eigenvalues -- 0.81140 0.81817 0.82470 0.82970 0.83276 Beta virt. eigenvalues -- 0.83601 0.84423 0.84563 0.84992 0.86147 Beta virt. eigenvalues -- 0.86602 0.87574 0.87966 0.88156 0.88778 Beta virt. eigenvalues -- 0.89646 0.89971 0.90473 0.91348 0.91815 Beta virt. eigenvalues -- 0.92090 0.92745 0.93492 0.94021 0.94433 Beta virt. eigenvalues -- 0.95177 0.95636 0.95758 0.96348 0.96769 Beta virt. eigenvalues -- 0.97547 0.97717 0.98263 0.98392 0.99250 Beta virt. eigenvalues -- 0.99849 1.00468 1.00712 1.01821 1.02615 Beta virt. eigenvalues -- 1.03198 1.03520 1.03980 1.05550 1.05747 Beta virt. eigenvalues -- 1.06888 1.07071 1.07610 1.08157 1.08647 Beta virt. eigenvalues -- 1.09415 1.10094 1.10351 1.11449 1.11892 Beta virt. eigenvalues -- 1.12501 1.12641 1.13185 1.13874 1.14635 Beta virt. eigenvalues -- 1.15165 1.15698 1.16085 1.17002 1.17550 Beta virt. eigenvalues -- 1.18068 1.18483 1.19864 1.20496 1.21108 Beta virt. eigenvalues -- 1.21500 1.22130 1.23203 1.23672 1.24569 Beta virt. eigenvalues -- 1.25305 1.25693 1.26364 1.27393 1.28328 Beta virt. eigenvalues -- 1.28912 1.29453 1.31178 1.31872 1.32367 Beta virt. eigenvalues -- 1.33484 1.34012 1.34727 1.34916 1.35240 Beta virt. eigenvalues -- 1.36620 1.37072 1.38085 1.38374 1.39386 Beta virt. eigenvalues -- 1.40327 1.40687 1.40878 1.41638 1.41977 Beta virt. eigenvalues -- 1.42948 1.43691 1.44001 1.45070 1.46000 Beta virt. eigenvalues -- 1.47541 1.47821 1.48071 1.48535 1.49720 Beta virt. eigenvalues -- 1.49947 1.50836 1.51591 1.52941 1.53331 Beta virt. eigenvalues -- 1.53814 1.54632 1.55187 1.55422 1.56211 Beta virt. eigenvalues -- 1.56673 1.57546 1.57867 1.57962 1.59075 Beta virt. eigenvalues -- 1.59867 1.60712 1.60932 1.62127 1.62470 Beta virt. eigenvalues -- 1.63127 1.63467 1.63673 1.64617 1.65069 Beta virt. eigenvalues -- 1.65495 1.65871 1.66865 1.67309 1.67793 Beta virt. eigenvalues -- 1.68253 1.69460 1.70159 1.70582 1.71480 Beta virt. eigenvalues -- 1.71575 1.72857 1.73997 1.74348 1.74586 Beta virt. eigenvalues -- 1.75152 1.75991 1.76811 1.77583 1.79046 Beta virt. eigenvalues -- 1.80176 1.80671 1.81147 1.81729 1.82409 Beta virt. eigenvalues -- 1.82453 1.83539 1.84231 1.84642 1.85689 Beta virt. eigenvalues -- 1.86560 1.87510 1.88159 1.89310 1.89813 Beta virt. eigenvalues -- 1.90739 1.91649 1.92838 1.93540 1.94019 Beta virt. eigenvalues -- 1.95647 1.95896 1.97369 1.97919 1.99078 Beta virt. eigenvalues -- 1.99745 2.00593 2.01128 2.01561 2.03531 Beta virt. eigenvalues -- 2.04318 2.04780 2.06058 2.07170 2.08462 Beta virt. eigenvalues -- 2.09307 2.10099 2.10691 2.10864 2.11789 Beta virt. eigenvalues -- 2.12790 2.13133 2.14117 2.14833 2.15691 Beta virt. eigenvalues -- 2.16955 2.17276 2.19944 2.20393 2.20584 Beta virt. eigenvalues -- 2.21401 2.22914 2.23763 2.24470 2.25042 Beta virt. eigenvalues -- 2.26788 2.28414 2.29206 2.30161 2.31294 Beta virt. eigenvalues -- 2.32926 2.33646 2.33721 2.34976 2.36584 Beta virt. eigenvalues -- 2.37248 2.38033 2.38646 2.40571 2.41332 Beta virt. eigenvalues -- 2.41812 2.42963 2.43877 2.45017 2.46991 Beta virt. eigenvalues -- 2.47927 2.48822 2.50386 2.52409 2.53352 Beta virt. eigenvalues -- 2.55484 2.56622 2.60767 2.60840 2.61764 Beta virt. eigenvalues -- 2.63404 2.64508 2.65050 2.66518 2.68468 Beta virt. eigenvalues -- 2.68879 2.70743 2.71049 2.72242 2.74677 Beta virt. eigenvalues -- 2.76706 2.77440 2.78983 2.80632 2.81611 Beta virt. eigenvalues -- 2.83399 2.84372 2.85956 2.87754 2.89528 Beta virt. eigenvalues -- 2.90692 2.95574 2.96699 2.98360 3.00541 Beta virt. eigenvalues -- 3.02162 3.02760 3.04235 3.05767 3.06761 Beta virt. eigenvalues -- 3.10557 3.12706 3.13342 3.15534 3.16660 Beta virt. eigenvalues -- 3.17565 3.19342 3.21413 3.23916 3.25208 Beta virt. eigenvalues -- 3.25734 3.28186 3.29989 3.31589 3.32114 Beta virt. eigenvalues -- 3.33254 3.33835 3.35496 3.36475 3.36670 Beta virt. eigenvalues -- 3.38369 3.40091 3.42010 3.43305 3.44927 Beta virt. eigenvalues -- 3.45096 3.47511 3.48267 3.49698 3.50785 Beta virt. eigenvalues -- 3.51937 3.52247 3.53533 3.54075 3.54829 Beta virt. eigenvalues -- 3.55846 3.56537 3.58289 3.58895 3.59623 Beta virt. eigenvalues -- 3.60290 3.60727 3.62282 3.63604 3.65087 Beta virt. eigenvalues -- 3.66158 3.67457 3.68745 3.69206 3.69953 Beta virt. eigenvalues -- 3.71005 3.71459 3.71706 3.72957 3.74469 Beta virt. eigenvalues -- 3.75473 3.75715 3.76106 3.77589 3.79571 Beta virt. eigenvalues -- 3.80576 3.82315 3.83329 3.84589 3.85327 Beta virt. eigenvalues -- 3.86950 3.87877 3.88960 3.91704 3.92405 Beta virt. eigenvalues -- 3.93769 3.94848 3.95437 3.95955 3.96664 Beta virt. eigenvalues -- 3.97717 3.99174 3.99830 4.00659 4.02555 Beta virt. eigenvalues -- 4.03440 4.05125 4.06224 4.06811 4.07184 Beta virt. eigenvalues -- 4.07935 4.09406 4.10363 4.11635 4.13986 Beta virt. eigenvalues -- 4.14461 4.16114 4.16887 4.17329 4.18070 Beta virt. eigenvalues -- 4.20337 4.21372 4.21979 4.23224 4.25396 Beta virt. eigenvalues -- 4.26335 4.27006 4.28046 4.29158 4.31147 Beta virt. eigenvalues -- 4.31858 4.34099 4.34911 4.36371 4.37580 Beta virt. eigenvalues -- 4.39256 4.40462 4.41071 4.43656 4.46698 Beta virt. eigenvalues -- 4.47399 4.47555 4.48968 4.49756 4.52037 Beta virt. eigenvalues -- 4.53851 4.55599 4.57055 4.57842 4.58868 Beta virt. eigenvalues -- 4.59697 4.61118 4.61501 4.62225 4.63541 Beta virt. eigenvalues -- 4.63649 4.66067 4.66666 4.67618 4.69315 Beta virt. eigenvalues -- 4.70908 4.71624 4.72218 4.73116 4.74515 Beta virt. eigenvalues -- 4.74716 4.77421 4.78554 4.80699 4.81332 Beta virt. eigenvalues -- 4.83703 4.85122 4.87696 4.90868 4.92049 Beta virt. eigenvalues -- 4.93024 4.94051 4.94933 4.96105 4.98003 Beta virt. eigenvalues -- 5.00617 5.01250 5.02989 5.03502 5.05050 Beta virt. eigenvalues -- 5.06287 5.08334 5.08738 5.09851 5.11155 Beta virt. eigenvalues -- 5.13289 5.13726 5.14896 5.15786 5.16920 Beta virt. eigenvalues -- 5.17932 5.20426 5.20757 5.21546 5.22209 Beta virt. eigenvalues -- 5.23832 5.26825 5.28076 5.28850 5.30138 Beta virt. eigenvalues -- 5.33398 5.34566 5.35003 5.37374 5.39059 Beta virt. eigenvalues -- 5.39748 5.40624 5.43700 5.44074 5.45706 Beta virt. eigenvalues -- 5.48124 5.48319 5.51264 5.52836 5.54059 Beta virt. eigenvalues -- 5.57238 5.59741 5.60528 5.64848 5.66541 Beta virt. eigenvalues -- 5.69767 5.73530 5.75669 5.78560 5.82874 Beta virt. eigenvalues -- 5.84784 5.84996 5.87483 5.89238 5.90109 Beta virt. eigenvalues -- 5.92903 5.95694 5.97545 6.00273 6.01258 Beta virt. eigenvalues -- 6.06683 6.07353 6.08041 6.10056 6.13529 Beta virt. eigenvalues -- 6.14167 6.19649 6.27701 6.29394 6.34033 Beta virt. eigenvalues -- 6.37947 6.38302 6.42814 6.46543 6.50167 Beta virt. eigenvalues -- 6.52471 6.57011 6.58679 6.59729 6.61289 Beta virt. eigenvalues -- 6.63012 6.63960 6.65140 6.69056 6.71900 Beta virt. eigenvalues -- 6.72629 6.74845 6.77238 6.77825 6.79594 Beta virt. eigenvalues -- 6.81626 6.86694 6.90624 6.93026 6.94186 Beta virt. eigenvalues -- 6.96525 7.01413 7.03539 7.05053 7.06709 Beta virt. eigenvalues -- 7.09344 7.09851 7.13618 7.17488 7.18780 Beta virt. eigenvalues -- 7.20190 7.22244 7.29136 7.32086 7.38313 Beta virt. eigenvalues -- 7.46522 7.48512 7.49528 7.60642 7.64861 Beta virt. eigenvalues -- 7.68163 7.74288 7.82935 7.86891 8.07980 Beta virt. eigenvalues -- 8.09958 8.28468 8.40528 8.52376 14.54939 Beta virt. eigenvalues -- 15.39827 15.67117 16.00514 17.58584 17.77581 Beta virt. eigenvalues -- 18.12485 18.70641 19.32276 19.92372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.308962 0.440515 0.516339 0.422677 -0.939936 0.059062 2 H 0.440515 0.389574 -0.003407 -0.006799 -0.092206 -0.006134 3 H 0.516339 -0.003407 0.403674 0.001824 -0.114326 -0.047821 4 H 0.422677 -0.006799 0.001824 0.377642 -0.036953 0.004643 5 C -0.939936 -0.092206 -0.114326 -0.036953 6.731580 -0.514619 6 C 0.059062 -0.006134 -0.047821 0.004643 -0.514619 7.110392 7 H -0.009563 0.000128 0.002300 -0.000906 0.166597 0.089763 8 H -0.095530 -0.013382 -0.030921 0.000053 -0.132341 0.579851 9 C -0.119090 0.004457 -0.004650 -0.000676 0.041064 -0.675551 10 H -0.026945 -0.001601 -0.004006 0.000094 0.009065 -0.082871 11 C 0.016525 0.001992 0.001312 0.000455 -0.067913 0.065560 12 H -0.001072 -0.000404 0.000377 0.000112 -0.002102 -0.034457 13 H 0.001783 0.000175 0.000071 0.000072 -0.008452 0.011666 14 H 0.000869 0.000276 -0.000106 0.000003 -0.017280 -0.005430 15 C -0.114617 0.003403 -0.004101 -0.024565 -0.539041 -0.027900 16 H 0.037253 0.003041 0.003263 0.000141 -0.145732 -0.048020 17 H -0.019764 -0.001181 -0.001253 -0.004147 0.064209 -0.015644 18 H -0.041112 -0.001022 -0.004892 -0.007799 -0.095827 0.027259 19 O 0.030049 0.001849 0.028459 0.002503 -0.659895 0.138386 20 O 0.005561 0.001462 -0.004860 -0.000397 0.003235 0.101727 21 H -0.000339 0.000026 -0.000059 -0.000050 -0.000869 -0.007690 22 O 0.007570 0.000443 0.001964 0.000057 0.075763 0.040438 23 O 0.001071 0.000141 0.000096 0.000062 0.000999 0.024798 7 8 9 10 11 12 1 C -0.009563 -0.095530 -0.119090 -0.026945 0.016525 -0.001072 2 H 0.000128 -0.013382 0.004457 -0.001601 0.001992 -0.000404 3 H 0.002300 -0.030921 -0.004650 -0.004006 0.001312 0.000377 4 H -0.000906 0.000053 -0.000676 0.000094 0.000455 0.000112 5 C 0.166597 -0.132341 0.041064 0.009065 -0.067913 -0.002102 6 C 0.089763 0.579851 -0.675551 -0.082871 0.065560 -0.034457 7 H 0.540282 -0.106850 -0.015244 0.011539 -0.042317 0.005059 8 H -0.106850 0.618036 -0.102638 -0.012180 0.009104 -0.001993 9 C -0.015244 -0.102638 7.355292 0.300304 -0.578046 0.044947 10 H 0.011539 -0.012180 0.300304 0.732142 -0.171106 -0.026719 11 C -0.042317 0.009104 -0.578046 -0.171106 6.451420 0.317502 12 H 0.005059 -0.001993 0.044947 -0.026719 0.317502 0.379443 13 H -0.002636 -0.002726 -0.110775 -0.031951 0.492011 -0.004674 14 H -0.023118 0.005114 -0.007462 0.005169 0.438213 -0.028533 15 C -0.006769 0.040893 -0.051581 -0.022383 0.008725 0.012513 16 H 0.007660 -0.004028 0.000977 -0.023386 0.000950 -0.001320 17 H -0.010621 0.004799 0.011430 -0.003677 -0.000039 -0.000099 18 H 0.002610 0.003281 -0.006254 0.002741 0.002446 0.001886 19 O -0.016855 0.012802 0.068639 0.013115 0.012640 0.002637 20 O -0.012288 0.015022 -0.248294 -0.042036 0.023503 -0.000281 21 H 0.000950 -0.000801 0.021499 0.026315 -0.017851 -0.002606 22 O 0.004193 0.040421 -0.644382 0.026781 0.086603 0.003947 23 O 0.004643 -0.021016 -0.200593 -0.027931 0.054577 0.001246 13 14 15 16 17 18 1 C 0.001783 0.000869 -0.114617 0.037253 -0.019764 -0.041112 2 H 0.000175 0.000276 0.003403 0.003041 -0.001181 -0.001022 3 H 0.000071 -0.000106 -0.004101 0.003263 -0.001253 -0.004892 4 H 0.000072 0.000003 -0.024565 0.000141 -0.004147 -0.007799 5 C -0.008452 -0.017280 -0.539041 -0.145732 0.064209 -0.095827 6 C 0.011666 -0.005430 -0.027900 -0.048020 -0.015644 0.027259 7 H -0.002636 -0.023118 -0.006769 0.007660 -0.010621 0.002610 8 H -0.002726 0.005114 0.040893 -0.004028 0.004799 0.003281 9 C -0.110775 -0.007462 -0.051581 0.000977 0.011430 -0.006254 10 H -0.031951 0.005169 -0.022383 -0.023386 -0.003677 0.002741 11 C 0.492011 0.438213 0.008725 0.000950 -0.000039 0.002446 12 H -0.004674 -0.028533 0.012513 -0.001320 -0.000099 0.001886 13 H 0.379096 0.014113 -0.001996 -0.004376 -0.000260 0.000111 14 H 0.014113 0.408186 0.000959 -0.000698 -0.000306 0.000006 15 C -0.001996 0.000959 6.681616 0.412547 0.357166 0.497188 16 H -0.004376 -0.000698 0.412547 0.424660 -0.012359 -0.014551 17 H -0.000260 -0.000306 0.357166 -0.012359 0.380945 0.002188 18 H 0.000111 0.000006 0.497188 -0.014551 0.002188 0.407017 19 O 0.002022 0.001690 0.155086 0.021751 -0.005873 -0.006611 20 O -0.002251 0.000110 -0.066466 -0.016341 -0.005632 0.008952 21 H -0.003572 0.000921 0.000459 0.001174 0.000117 -0.000105 22 O 0.009362 -0.009589 0.008924 -0.001450 0.000122 0.000111 23 O 0.010435 -0.010374 -0.004497 0.000409 -0.000211 -0.000088 19 20 21 22 23 1 C 0.030049 0.005561 -0.000339 0.007570 0.001071 2 H 0.001849 0.001462 0.000026 0.000443 0.000141 3 H 0.028459 -0.004860 -0.000059 0.001964 0.000096 4 H 0.002503 -0.000397 -0.000050 0.000057 0.000062 5 C -0.659895 0.003235 -0.000869 0.075763 0.000999 6 C 0.138386 0.101727 -0.007690 0.040438 0.024798 7 H -0.016855 -0.012288 0.000950 0.004193 0.004643 8 H 0.012802 0.015022 -0.000801 0.040421 -0.021016 9 C 0.068639 -0.248294 0.021499 -0.644382 -0.200593 10 H 0.013115 -0.042036 0.026315 0.026781 -0.027931 11 C 0.012640 0.023503 -0.017851 0.086603 0.054577 12 H 0.002637 -0.000281 -0.002606 0.003947 0.001246 13 H 0.002022 -0.002251 -0.003572 0.009362 0.010435 14 H 0.001690 0.000110 0.000921 -0.009589 -0.010374 15 C 0.155086 -0.066466 0.000459 0.008924 -0.004497 16 H 0.021751 -0.016341 0.001174 -0.001450 0.000409 17 H -0.005873 -0.005632 0.000117 0.000122 -0.000211 18 H -0.006611 0.008952 -0.000105 0.000111 -0.000088 19 O 9.139410 -0.290427 -0.000411 -0.013682 0.003315 20 O -0.290427 9.093343 0.002549 0.000157 0.001579 21 H -0.000411 0.002549 0.580829 0.024692 0.194900 22 O -0.013682 0.000157 0.024692 9.046895 -0.151816 23 O 0.003315 0.001579 0.194900 -0.151816 8.457169 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018972 -0.004864 0.005490 0.000780 -0.028488 0.009836 2 H -0.004864 0.000442 -0.000337 -0.000314 0.008393 -0.003121 3 H 0.005490 -0.000337 0.001599 -0.000122 -0.009701 0.003042 4 H 0.000780 -0.000314 -0.000122 -0.000356 -0.003434 0.001652 5 C -0.028488 0.008393 -0.009701 -0.003434 0.095081 -0.019585 6 C 0.009836 -0.003121 0.003042 0.001652 -0.019585 0.042336 7 H -0.002523 0.000100 -0.000636 0.000151 0.003961 0.003923 8 H 0.000148 -0.000041 0.000149 0.000011 -0.010672 0.013149 9 C -0.014537 0.000210 -0.003102 0.000092 0.012127 -0.125276 10 H -0.000535 -0.000262 0.000283 -0.000096 -0.007184 -0.007939 11 C 0.000089 0.000024 0.000031 -0.000088 0.004344 0.007519 12 H 0.000773 -0.000047 0.000099 -0.000008 -0.001355 0.003572 13 H -0.000064 0.000000 -0.000008 0.000003 0.000618 -0.000602 14 H -0.000370 -0.000019 -0.000036 -0.000015 0.000530 -0.001765 15 C 0.000454 0.000622 -0.000298 -0.000556 -0.007802 0.018547 16 H -0.001563 0.000144 -0.000170 -0.000021 0.001772 -0.002562 17 H -0.001104 0.000316 -0.000243 -0.000043 0.007849 -0.002082 18 H 0.001809 -0.000284 0.000226 -0.000002 -0.008210 0.002429 19 O 0.001307 -0.000681 -0.000075 0.001396 -0.010458 -0.023009 20 O 0.009665 -0.000460 0.001578 0.000269 0.000368 0.036866 21 H -0.000152 -0.000001 -0.000034 -0.000006 -0.000358 -0.000358 22 O 0.002421 -0.000038 0.000454 0.000018 -0.000759 0.016841 23 O 0.000291 -0.000012 0.000083 0.000008 0.001291 -0.000746 7 8 9 10 11 12 1 C -0.002523 0.000148 -0.014537 -0.000535 0.000089 0.000773 2 H 0.000100 -0.000041 0.000210 -0.000262 0.000024 -0.000047 3 H -0.000636 0.000149 -0.003102 0.000283 0.000031 0.000099 4 H 0.000151 0.000011 0.000092 -0.000096 -0.000088 -0.000008 5 C 0.003961 -0.010672 0.012127 -0.007184 0.004344 -0.001355 6 C 0.003923 0.013149 -0.125276 -0.007939 0.007519 0.003572 7 H 0.011914 -0.002362 -0.002035 0.000876 0.003756 -0.002067 8 H -0.002362 -0.000634 -0.003980 -0.001574 -0.000155 0.000513 9 C -0.002035 -0.003980 0.811606 0.039929 -0.027694 -0.011160 10 H 0.000876 -0.001574 0.039929 -0.066506 0.003068 0.002028 11 C 0.003756 -0.000155 -0.027694 0.003068 0.014473 -0.000933 12 H -0.002067 0.000513 -0.011160 0.002028 -0.000933 -0.000112 13 H 0.000014 -0.000121 -0.001894 0.000268 0.000231 0.002408 14 H 0.001640 -0.000067 0.005225 -0.001433 0.003139 0.000431 15 C -0.001711 0.000105 -0.019930 0.000253 0.001238 0.001036 16 H 0.000460 -0.000256 0.011115 0.000079 -0.001120 -0.001943 17 H 0.000264 -0.000204 0.001211 -0.000529 0.000099 -0.000128 18 H -0.000288 0.000206 -0.002589 0.000354 0.000098 0.000225 19 O 0.001058 -0.001229 0.059319 0.005391 -0.003409 -0.000770 20 O -0.001835 0.004401 -0.168026 -0.055468 0.010690 0.003190 21 H -0.000016 -0.000013 0.005574 0.000715 -0.001189 -0.000191 22 O -0.000255 0.001147 -0.057802 0.001751 -0.003303 0.000081 23 O -0.000103 -0.000020 -0.013882 -0.000951 0.005011 0.000902 13 14 15 16 17 18 1 C -0.000064 -0.000370 0.000454 -0.001563 -0.001104 0.001809 2 H 0.000000 -0.000019 0.000622 0.000144 0.000316 -0.000284 3 H -0.000008 -0.000036 -0.000298 -0.000170 -0.000243 0.000226 4 H 0.000003 -0.000015 -0.000556 -0.000021 -0.000043 -0.000002 5 C 0.000618 0.000530 -0.007802 0.001772 0.007849 -0.008210 6 C -0.000602 -0.001765 0.018547 -0.002562 -0.002082 0.002429 7 H 0.000014 0.001640 -0.001711 0.000460 0.000264 -0.000288 8 H -0.000121 -0.000067 0.000105 -0.000256 -0.000204 0.000206 9 C -0.001894 0.005225 -0.019930 0.011115 0.001211 -0.002589 10 H 0.000268 -0.001433 0.000253 0.000079 -0.000529 0.000354 11 C 0.000231 0.003139 0.001238 -0.001120 0.000099 0.000098 12 H 0.002408 0.000431 0.001036 -0.001943 -0.000128 0.000225 13 H 0.002656 -0.001948 0.000205 0.000048 0.000029 0.000002 14 H -0.001948 0.005766 -0.000208 0.000220 0.000062 -0.000040 15 C 0.000205 -0.000208 0.002309 -0.003404 -0.004804 0.004099 16 H 0.000048 0.000220 -0.003404 0.004356 -0.000188 -0.000295 17 H 0.000029 0.000062 -0.004804 -0.000188 0.001470 -0.001135 18 H 0.000002 -0.000040 0.004099 -0.000295 -0.001135 0.002265 19 O -0.000174 -0.000102 -0.008103 0.001107 -0.001057 0.001477 20 O -0.000120 0.000368 0.012388 -0.004895 0.000033 -0.000092 21 H 0.000011 0.000064 -0.000091 0.000044 -0.000002 -0.000005 22 O -0.001181 0.000591 0.000967 -0.000547 -0.000054 0.000087 23 O 0.000704 -0.000909 0.000098 -0.000224 -0.000012 0.000029 19 20 21 22 23 1 C 0.001307 0.009665 -0.000152 0.002421 0.000291 2 H -0.000681 -0.000460 -0.000001 -0.000038 -0.000012 3 H -0.000075 0.001578 -0.000034 0.000454 0.000083 4 H 0.001396 0.000269 -0.000006 0.000018 0.000008 5 C -0.010458 0.000368 -0.000358 -0.000759 0.001291 6 C -0.023009 0.036866 -0.000358 0.016841 -0.000746 7 H 0.001058 -0.001835 -0.000016 -0.000255 -0.000103 8 H -0.001229 0.004401 -0.000013 0.001147 -0.000020 9 C 0.059319 -0.168026 0.005574 -0.057802 -0.013882 10 H 0.005391 -0.055468 0.000715 0.001751 -0.000951 11 C -0.003409 0.010690 -0.001189 -0.003303 0.005011 12 H -0.000770 0.003190 -0.000191 0.000081 0.000902 13 H -0.000174 -0.000120 0.000011 -0.001181 0.000704 14 H -0.000102 0.000368 0.000064 0.000591 -0.000909 15 C -0.008103 0.012388 -0.000091 0.000967 0.000098 16 H 0.001107 -0.004895 0.000044 -0.000547 -0.000224 17 H -0.001057 0.000033 -0.000002 -0.000054 -0.000012 18 H 0.001477 -0.000092 -0.000005 0.000087 0.000029 19 O 0.110723 -0.054231 0.000755 -0.006778 -0.001318 20 O -0.054231 0.604291 -0.002128 0.013937 0.002480 21 H 0.000755 -0.002128 0.002786 0.000459 -0.001876 22 O -0.006778 0.013937 0.000459 0.119463 -0.009064 23 O -0.001318 0.002480 -0.001876 -0.009064 0.013043 Mulliken charges and spin densities: 1 2 1 C -1.480268 -0.002165 2 H 0.278656 -0.000231 3 H 0.260721 -0.001727 4 H 0.271954 -0.000683 5 C 2.274979 0.028326 6 C -0.787408 -0.027332 7 H 0.411441 0.014285 8 H 0.195030 -0.001500 9 C 0.916628 0.494501 10 H 0.349530 -0.087483 11 C -1.106265 0.015918 12 H 0.334590 -0.003457 13 H 0.252754 0.001084 14 H 0.227269 0.011126 15 C -1.315561 -0.004586 16 H 0.358432 0.002158 17 H 0.260089 -0.000253 18 H 0.222466 0.000367 19 O -0.640597 0.071139 20 O -0.567928 0.413268 21 H 0.179922 0.003987 22 O -0.557523 0.078434 23 O -0.338913 -0.005176 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.668937 -0.004806 5 C 2.274979 0.028326 6 C -0.180936 -0.014546 9 C 0.916628 0.494501 11 C -0.291652 0.024671 15 C -0.474574 -0.002315 19 O -0.640597 0.071139 20 O -0.218398 0.325785 22 O -0.557523 0.078434 23 O -0.158991 -0.001189 APT charges: 1 1 C 0.022161 2 H 0.001790 3 H 0.005189 4 H -0.000825 5 C 0.465946 6 C -0.141830 7 H 0.012096 8 H 0.011310 9 C 0.725407 10 H -0.219862 11 C -0.058133 12 H 0.019298 13 H 0.030562 14 H -0.025376 15 C -0.029795 16 H 0.006949 17 H 0.003865 18 H 0.001103 19 O -0.455992 20 O 0.069443 21 H 0.242494 22 O -0.430189 23 O -0.255610 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028315 5 C 0.465946 6 C -0.118425 9 C 0.725407 11 C -0.033649 15 C -0.017878 19 O -0.455992 20 O -0.150419 22 O -0.430189 23 O -0.013117 Electronic spatial extent (au): = 1615.5234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9730 Y= 1.9529 Z= -1.1587 Tot= 2.4704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5324 YY= -59.5191 ZZ= -63.9287 XY= -2.5576 XZ= 5.4608 YZ= 0.4263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1277 YY= 2.1410 ZZ= -2.2687 XY= -2.5576 XZ= 5.4608 YZ= 0.4263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7954 YYY= -13.0067 ZZZ= -1.5537 XYY= 15.8343 XXY= -7.5490 XXZ= 11.5841 XZZ= 4.2596 YZZ= -0.1946 YYZ= 0.2392 XYZ= -6.4774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1327.8894 YYYY= -403.7683 ZZZZ= -355.2988 XXXY= -16.9808 XXXZ= 17.8353 YYYX= -28.4512 YYYZ= -8.2662 ZZZX= -2.5454 ZZZY= -0.6877 XXYY= -259.7453 XXZZ= -268.2417 YYZZ= -123.8350 XXYZ= -17.4574 YYXZ= 8.8895 ZZXY= -3.8982 N-N= 6.147805885423D+02 E-N=-2.487459831275D+03 KE= 5.340628714735D+02 Exact polarizability: 125.459 4.904 91.582 -2.245 -3.653 91.327 Approx polarizability: 116.852 4.215 100.868 -0.616 -6.507 107.432 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00156 -1.74842 -0.62388 -0.58321 2 H(1) -0.00021 -0.92671 -0.33067 -0.30912 3 H(1) -0.00002 -0.10363 -0.03698 -0.03457 4 H(1) 0.00002 0.07429 0.02651 0.02478 5 C(13) -0.00010 -0.11646 -0.04155 -0.03885 6 C(13) 0.00519 5.83727 2.08288 1.94710 7 H(1) 0.00926 41.38225 14.76622 13.80363 8 H(1) 0.00076 3.38730 1.20867 1.12988 9 C(13) 0.08917 100.24564 35.77013 33.43835 10 H(1) -0.01684 -75.29163 -26.86592 -25.11458 11 C(13) 0.01308 14.70343 5.24655 4.90454 12 H(1) 0.00027 1.22476 0.43702 0.40854 13 H(1) 0.00203 9.05264 3.23021 3.01963 14 H(1) 0.01153 51.55415 18.39580 17.19661 15 C(13) -0.00048 -0.54472 -0.19437 -0.18170 16 H(1) -0.00008 -0.35431 -0.12643 -0.11818 17 H(1) -0.00014 -0.63897 -0.22800 -0.21314 18 H(1) 0.00032 1.43058 0.51047 0.47719 19 O(17) 0.02004 -12.14929 -4.33517 -4.05257 20 O(17) 0.04333 -26.26723 -9.37280 -8.76180 21 H(1) 0.00115 5.11954 1.82678 1.70769 22 O(17) 0.01363 -8.26303 -2.94846 -2.75625 23 O(17) 0.02356 -14.27971 -5.09535 -4.76320 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001712 -0.002825 0.001113 2 Atom 0.001674 -0.001930 0.000256 3 Atom 0.000696 -0.001966 0.001270 4 Atom 0.003252 -0.002148 -0.001103 5 Atom 0.010324 -0.014246 0.003922 6 Atom -0.008473 -0.012919 0.021392 7 Atom -0.001219 0.000395 0.000824 8 Atom -0.002447 -0.004261 0.006708 9 Atom -0.254507 -0.087124 0.341631 10 Atom -0.014908 -0.044008 0.058915 11 Atom -0.010336 0.032505 -0.022169 12 Atom -0.007242 0.011498 -0.004256 13 Atom 0.004040 -0.000997 -0.003043 14 Atom -0.003744 0.004684 -0.000940 15 Atom 0.000787 0.002715 -0.003502 16 Atom -0.000382 0.004563 -0.004182 17 Atom 0.001276 0.000774 -0.002050 18 Atom 0.003615 -0.000690 -0.002925 19 Atom 0.219601 -0.203352 -0.016249 20 Atom 0.323174 -0.647804 0.324630 21 Atom 0.003849 -0.000399 -0.003449 22 Atom 0.077083 -0.102897 0.025815 23 Atom -0.017964 0.004887 0.013078 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000458 0.003704 -0.000200 2 Atom -0.000245 0.002494 -0.000548 3 Atom 0.001749 0.003051 0.001236 4 Atom 0.000413 0.002357 -0.000099 5 Atom 0.017465 -0.020814 -0.022248 6 Atom 0.001612 -0.001300 -0.015381 7 Atom -0.003991 0.004683 -0.003887 8 Atom 0.001661 0.005381 0.001686 9 Atom 0.105911 -0.174073 -0.382697 10 Atom 0.081175 -0.115755 -0.106070 11 Atom 0.025068 0.000588 -0.000054 12 Atom -0.000306 -0.001690 0.005070 13 Atom 0.009072 0.005615 0.003963 14 Atom 0.005470 -0.002212 -0.002625 15 Atom -0.006954 -0.001134 0.001834 16 Atom -0.005956 -0.002459 0.001245 17 Atom -0.003307 0.000249 -0.000941 18 Atom -0.003584 -0.001032 0.000152 19 Atom 0.051347 -0.330861 -0.075784 20 Atom 0.625169 -1.275376 -0.614117 21 Atom -0.006726 0.001353 -0.002005 22 Atom 0.220735 -0.279109 -0.202238 23 Atom -0.014451 0.008725 -0.015688 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -0.415 -0.148 -0.139 -0.3549 0.8655 0.3534 1 C(13) Bbb -0.0020 -0.274 -0.098 -0.091 -0.5767 -0.5002 0.6459 Bcc 0.0051 0.689 0.246 0.230 0.7358 0.0254 0.6767 Baa -0.0021 -1.143 -0.408 -0.381 -0.2313 0.8682 0.4390 2 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 -0.5662 -0.4871 0.6649 Bcc 0.0036 1.925 0.687 0.642 0.7911 -0.0948 0.6043 Baa -0.0029 -1.530 -0.546 -0.510 -0.5319 0.8346 0.1430 3 H(1) Bbb -0.0018 -0.980 -0.350 -0.327 -0.5342 -0.4617 0.7081 Bcc 0.0047 2.511 0.896 0.838 0.6571 0.3003 0.6915 Baa -0.0024 -1.284 -0.458 -0.428 -0.3084 0.7276 0.6127 4 H(1) Bbb -0.0019 -1.011 -0.361 -0.337 0.2576 0.6840 -0.6825 Bcc 0.0043 2.295 0.819 0.765 0.9157 0.0526 0.3984 Baa -0.0295 -3.963 -1.414 -1.322 -0.1156 0.8587 0.4992 5 C(13) Bbb -0.0125 -1.673 -0.597 -0.558 0.7510 -0.2534 0.6098 Bcc 0.0420 5.636 2.011 1.880 0.6501 0.4454 -0.6156 Baa -0.0189 -2.537 -0.905 -0.846 -0.0999 0.9307 0.3520 6 C(13) Bbb -0.0085 -1.135 -0.405 -0.379 0.9937 0.0756 0.0822 Bcc 0.0274 3.672 1.310 1.225 -0.0499 -0.3580 0.9324 Baa -0.0052 -2.761 -0.985 -0.921 0.8357 0.2619 -0.4828 7 H(1) Bbb -0.0032 -1.733 -0.618 -0.578 0.1116 0.7797 0.6161 Bcc 0.0084 4.493 1.603 1.499 0.5378 -0.5687 0.6224 Baa -0.0056 -2.979 -1.063 -0.994 0.7414 -0.6272 -0.2385 8 H(1) Bbb -0.0040 -2.119 -0.756 -0.707 0.5216 0.7623 -0.3832 Bcc 0.0096 5.098 1.819 1.701 0.4222 0.1597 0.8923 Baa -0.3125 -41.928 -14.961 -13.986 -0.2993 0.8561 0.4213 9 C(13) Bbb -0.3013 -40.426 -14.425 -13.485 0.9264 0.1550 0.3431 Bcc 0.6137 82.354 29.386 27.470 -0.2285 -0.4930 0.8395 Baa -0.1139 -60.768 -21.683 -20.270 -0.4122 0.8732 0.2599 10 H(1) Bbb -0.0990 -52.832 -18.852 -17.623 0.7432 0.1573 0.6503 Bcc 0.2129 113.600 40.535 37.893 -0.5270 -0.4612 0.7138 Baa -0.0226 -3.033 -1.082 -1.012 -0.5591 0.2551 0.7889 11 C(13) Bbb -0.0215 -2.879 -1.027 -0.960 0.7157 -0.3319 0.6145 Bcc 0.0441 5.912 2.110 1.972 0.4186 0.9082 0.0030 Baa -0.0082 -4.387 -1.565 -1.463 0.8495 -0.1190 0.5141 12 H(1) Bbb -0.0048 -2.559 -0.913 -0.854 -0.5263 -0.2616 0.8091 Bcc 0.0130 6.946 2.478 2.317 -0.0382 0.9578 0.2849 Baa -0.0079 -4.225 -1.508 -1.409 -0.6311 0.7690 0.1018 13 H(1) Bbb -0.0058 -3.110 -1.110 -1.037 -0.2345 -0.3143 0.9199 Bcc 0.0137 7.335 2.617 2.447 0.7394 0.5567 0.3787 Baa -0.0066 -3.509 -1.252 -1.170 0.9015 -0.3987 0.1681 14 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 -0.0083 0.3726 0.9280 Bcc 0.0086 4.562 1.628 1.522 0.4326 0.8380 -0.3326 Baa -0.0053 -0.718 -0.256 -0.239 0.7126 0.6652 -0.2231 15 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.2771 0.0253 0.9605 Bcc 0.0091 1.225 0.437 0.409 -0.6446 0.7462 0.1662 Baa -0.0058 -3.110 -1.110 -1.037 0.6268 0.2717 0.7303 16 H(1) Bbb -0.0032 -1.682 -0.600 -0.561 -0.5405 -0.5235 0.6587 Bcc 0.0090 4.792 1.710 1.599 -0.5613 0.8076 0.1812 Baa -0.0027 -1.464 -0.523 -0.488 0.4559 0.6034 0.6543 17 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.5221 -0.4140 0.7456 Bcc 0.0044 2.372 0.847 0.791 0.7208 -0.6815 0.1263 Baa -0.0033 -1.751 -0.625 -0.584 0.3508 0.4364 0.8286 18 H(1) Bbb -0.0025 -1.318 -0.470 -0.440 0.3532 0.7578 -0.5486 Bcc 0.0058 3.069 1.095 1.024 0.8673 -0.4851 -0.1117 Baa -0.2686 19.434 6.934 6.482 0.4470 0.5056 0.7380 19 O(17) Bbb -0.1954 14.137 5.044 4.715 -0.3855 0.8533 -0.3511 Bcc 0.4639 -33.570 -11.979 -11.198 0.8072 0.1276 -0.5763 Baa -0.9580 69.322 24.736 23.123 0.6860 -0.6160 0.3872 20 O(17) Bbb -0.9426 68.205 24.337 22.751 0.2857 0.7175 0.6353 Bcc 1.9006 -137.527 -49.073 -45.874 0.6691 0.3252 -0.6682 Baa -0.0057 -3.033 -1.082 -1.012 0.4903 0.7751 0.3985 21 H(1) Bbb -0.0035 -1.870 -0.667 -0.624 -0.3729 -0.2267 0.8997 Bcc 0.0092 4.903 1.750 1.636 0.7877 -0.5898 0.1779 Baa -0.2555 18.490 6.598 6.167 -0.3214 0.8907 0.3215 22 O(17) Bbb -0.2288 16.557 5.908 5.523 0.6811 -0.0184 0.7319 Bcc 0.4843 -35.047 -12.506 -11.690 0.6579 0.4542 -0.6008 Baa -0.0250 1.809 0.645 0.603 0.9067 0.4203 -0.0346 23 O(17) Bbb -0.0054 0.393 0.140 0.131 -0.2807 0.6627 0.6943 Bcc 0.0304 -2.201 -0.786 -0.734 0.3147 -0.6198 0.7189 --------------------------------------------------------------------------------- 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 ----1788.9126 -7.5764 -4.3126 -0.0011 -0.0008 -0.0006 Low frequencies --- 8.2121 51.3544 84.9353 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 72.5426606 38.4601999 21.6425980 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 -- -1788.9125 51.3086 84.9277 Red. masses -- 1.1273 3.8587 3.8892 Frc consts -- 2.1255 0.0060 0.0165 IR Inten -- 1205.7123 4.2075 3.6475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.07 -0.01 0.10 -0.13 -0.07 2 1 0.00 0.00 0.00 0.00 -0.08 0.00 0.12 -0.19 -0.14 3 1 0.00 0.00 0.00 0.13 -0.03 -0.04 0.22 -0.13 0.01 4 1 0.00 0.00 0.00 0.08 -0.16 -0.02 0.07 -0.16 -0.14 5 6 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.17 0.01 0.01 0.09 0.08 7 1 0.02 0.01 0.00 -0.08 0.22 0.16 0.03 0.14 0.19 8 1 0.00 0.00 0.01 -0.01 0.29 -0.10 0.02 0.19 -0.01 9 6 0.02 0.02 -0.06 0.00 0.12 -0.02 0.02 -0.02 0.06 10 1 -0.58 -0.46 0.66 0.01 0.17 0.01 0.01 -0.01 0.06 11 6 0.00 -0.01 0.01 0.11 0.08 -0.10 0.10 -0.08 0.15 12 1 0.00 0.00 0.00 0.19 0.14 -0.05 0.14 -0.11 0.25 13 1 0.01 0.01 0.00 0.16 0.03 -0.17 0.13 -0.17 0.09 14 1 0.00 -0.01 0.00 0.07 0.05 -0.13 0.07 0.00 0.18 15 6 0.00 0.00 0.00 -0.07 -0.10 0.06 -0.17 -0.01 -0.08 16 1 0.00 0.00 0.00 -0.05 0.04 -0.04 -0.23 0.12 -0.09 17 1 0.00 0.00 0.00 -0.28 -0.16 0.10 -0.25 -0.09 -0.14 18 1 0.00 0.00 0.00 0.06 -0.23 0.16 -0.15 -0.07 -0.08 19 8 -0.02 -0.01 -0.02 0.14 -0.02 -0.06 0.00 0.06 0.07 20 8 0.05 0.03 0.00 0.07 0.04 -0.03 -0.06 0.15 0.09 21 1 0.00 0.00 0.00 -0.39 -0.07 0.17 0.15 -0.10 -0.26 22 8 -0.01 0.00 0.01 -0.09 0.00 0.03 -0.05 -0.02 -0.05 23 8 0.00 0.00 0.00 -0.19 -0.17 0.11 0.06 -0.05 -0.22 4 5 6 A A A Frequencies -- 138.4440 190.8636 208.6514 Red. masses -- 3.1885 1.1337 1.0836 Frc consts -- 0.0360 0.0243 0.0278 IR Inten -- 8.1735 0.4647 0.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.05 -0.01 -0.03 0.03 0.02 -0.01 -0.01 2 1 -0.04 -0.10 0.03 -0.05 -0.04 0.03 -0.20 0.11 0.19 3 1 0.01 -0.07 0.07 0.00 -0.03 0.03 0.15 0.17 -0.25 4 1 0.03 -0.07 0.08 0.02 -0.05 0.06 0.13 -0.32 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.00 -0.05 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.02 7 1 -0.02 -0.08 -0.10 -0.01 0.01 -0.02 0.01 0.01 0.02 8 1 0.00 -0.10 0.00 -0.01 0.01 -0.03 0.00 0.02 0.01 9 6 0.01 0.00 -0.06 -0.01 0.00 -0.02 0.00 0.01 0.01 10 1 0.08 -0.08 -0.10 0.01 0.00 -0.03 0.01 0.01 0.01 11 6 -0.12 0.00 0.14 -0.01 -0.02 0.06 0.01 0.01 -0.03 12 1 -0.10 -0.22 0.42 -0.18 0.17 -0.42 -0.01 0.03 -0.07 13 1 0.02 -0.05 -0.05 -0.35 -0.02 0.51 -0.01 0.04 0.00 14 1 -0.35 0.27 0.21 0.53 -0.23 0.13 0.03 -0.02 -0.05 15 6 0.02 0.05 -0.07 0.01 0.01 -0.01 -0.03 0.01 -0.01 16 1 -0.02 -0.03 0.03 0.02 0.02 -0.03 -0.14 -0.30 0.31 17 1 0.18 0.09 -0.11 0.00 0.00 -0.02 0.41 0.19 -0.01 18 1 -0.09 0.14 -0.17 0.02 0.01 0.01 -0.33 0.14 -0.34 19 8 0.00 0.04 0.06 0.02 0.01 0.00 -0.01 0.01 0.02 20 8 0.08 0.04 -0.01 0.02 0.01 -0.01 0.02 -0.02 0.00 21 1 -0.32 -0.20 -0.12 -0.04 -0.03 -0.05 0.00 0.02 0.03 22 8 0.11 0.15 -0.14 0.00 0.02 -0.03 -0.02 -0.02 0.01 23 8 -0.10 -0.15 0.07 -0.03 -0.01 0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 235.7459 257.6576 277.3630 Red. masses -- 1.3399 2.2418 1.9831 Frc consts -- 0.0439 0.0877 0.0899 IR Inten -- 0.6071 11.6477 35.9852 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.06 0.01 0.10 -0.06 0.03 -0.01 -0.02 2 1 0.47 -0.13 -0.35 -0.08 0.28 0.15 -0.02 0.03 0.04 3 1 -0.01 -0.21 0.28 0.07 0.27 -0.32 0.05 0.04 -0.09 4 1 -0.15 0.42 -0.24 0.05 -0.13 -0.10 0.06 -0.08 0.00 5 6 0.00 0.00 0.04 -0.02 0.00 0.03 0.04 -0.03 -0.02 6 6 0.00 -0.01 0.04 0.01 -0.05 0.03 0.02 -0.02 0.00 7 1 -0.02 -0.02 0.02 0.03 -0.07 -0.01 0.00 -0.05 -0.04 8 1 -0.01 -0.03 0.05 -0.03 -0.09 0.06 0.10 -0.05 0.04 9 6 0.00 0.01 0.01 0.05 -0.04 -0.02 -0.03 0.04 0.08 10 1 0.01 -0.01 0.01 0.02 -0.06 0.00 -0.04 0.04 0.12 11 6 -0.02 0.04 -0.05 -0.03 0.02 -0.09 -0.07 0.09 -0.01 12 1 -0.07 0.09 -0.17 -0.10 0.05 -0.23 -0.09 0.11 -0.05 13 1 -0.07 0.12 0.02 -0.07 0.13 -0.01 -0.06 0.18 -0.01 14 1 0.04 -0.04 -0.08 0.02 -0.08 -0.13 -0.11 0.04 -0.05 15 6 -0.03 -0.01 0.03 -0.11 -0.08 0.09 0.14 0.01 -0.03 16 1 -0.09 -0.15 0.19 -0.13 0.04 0.03 0.20 0.00 -0.10 17 1 0.17 0.08 0.04 -0.33 -0.13 0.15 0.14 0.00 -0.05 18 1 -0.17 0.04 -0.14 0.01 -0.26 0.15 0.17 0.08 0.04 19 8 -0.03 0.00 0.04 -0.04 0.01 0.04 0.04 -0.03 -0.02 20 8 0.03 -0.04 0.01 -0.03 0.08 0.01 -0.06 0.01 0.06 21 1 -0.05 -0.03 -0.03 0.10 -0.29 -0.32 0.26 -0.48 -0.62 22 8 0.00 0.02 -0.02 0.12 0.04 -0.05 -0.08 0.03 0.05 23 8 -0.01 -0.03 -0.02 0.04 -0.06 0.05 -0.03 -0.06 -0.05 10 11 12 A A A Frequencies -- 280.9541 288.5397 322.4651 Red. masses -- 2.1767 2.0933 3.2461 Frc consts -- 0.1012 0.1027 0.1989 IR Inten -- 32.1433 36.8311 5.3935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.06 -0.04 0.02 0.02 0.16 0.03 -0.06 2 1 -0.08 -0.15 -0.01 0.08 -0.06 -0.10 0.12 0.09 0.01 3 1 -0.04 -0.12 0.15 -0.14 -0.10 0.16 0.34 0.15 -0.15 4 1 -0.03 -0.03 0.10 -0.09 0.22 0.02 0.14 -0.18 -0.17 5 6 -0.04 0.02 0.01 0.00 0.01 -0.02 0.03 0.08 0.04 6 6 -0.02 0.04 0.03 -0.02 0.03 -0.06 -0.02 0.04 -0.01 7 1 -0.02 0.06 0.07 0.00 0.06 -0.01 0.02 0.07 0.05 8 1 -0.02 0.07 0.00 -0.07 0.07 -0.10 -0.11 0.08 -0.06 9 6 0.01 0.02 0.02 -0.02 -0.05 -0.06 -0.04 -0.08 -0.05 10 1 0.00 -0.05 -0.02 0.03 0.03 -0.05 0.09 -0.04 -0.09 11 6 0.14 -0.01 -0.05 -0.02 -0.08 0.03 -0.16 -0.06 0.01 12 1 0.24 0.09 -0.02 -0.01 -0.16 0.12 -0.26 -0.19 0.02 13 1 0.17 -0.09 -0.10 0.00 -0.15 -0.01 -0.17 0.03 0.03 14 1 0.14 -0.09 -0.10 -0.05 0.03 0.08 -0.22 0.05 0.05 15 6 -0.07 0.07 -0.06 -0.01 -0.07 0.07 -0.04 0.09 -0.01 16 1 -0.07 0.12 -0.09 -0.08 -0.29 0.28 -0.02 0.31 -0.16 17 1 -0.05 0.02 -0.13 0.20 0.09 0.15 -0.29 -0.04 -0.05 18 1 -0.08 0.12 -0.05 -0.16 -0.08 -0.14 0.12 0.01 0.15 19 8 -0.08 0.01 0.01 0.10 0.02 -0.06 0.01 0.07 0.06 20 8 0.03 -0.13 -0.05 0.00 0.13 -0.01 0.18 -0.10 -0.02 21 1 0.29 -0.43 -0.57 0.32 -0.33 -0.43 0.20 -0.13 -0.18 22 8 0.04 0.05 0.00 0.00 -0.07 0.01 -0.07 -0.14 0.01 23 8 -0.01 0.05 0.09 -0.02 0.07 0.08 -0.06 0.08 0.04 13 14 15 A A A Frequencies -- 333.2564 371.1902 410.2263 Red. masses -- 3.5367 2.5028 2.0502 Frc consts -- 0.2314 0.2032 0.2033 IR Inten -- 4.4209 0.9540 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.13 -0.06 0.15 -0.03 -0.04 0.07 0.02 2 1 0.15 0.08 -0.04 0.08 0.32 0.10 0.06 0.18 0.10 3 1 0.24 0.10 -0.24 -0.26 0.17 -0.19 -0.19 0.07 -0.08 4 1 0.05 -0.18 -0.28 -0.11 0.25 -0.06 -0.06 0.17 0.02 5 6 0.00 -0.07 0.02 0.01 -0.07 0.01 0.03 -0.09 0.02 6 6 -0.04 -0.04 -0.01 -0.01 -0.12 0.00 -0.01 0.11 0.06 7 1 -0.13 -0.05 0.00 -0.07 -0.24 -0.24 -0.03 0.28 0.45 8 1 -0.02 -0.03 -0.02 0.07 -0.31 0.17 -0.05 0.43 -0.23 9 6 -0.05 0.00 -0.06 -0.02 0.06 0.01 0.00 -0.08 0.01 10 1 -0.04 -0.03 -0.04 0.06 0.11 -0.01 0.01 -0.10 0.07 11 6 0.13 -0.11 -0.01 0.08 0.01 0.06 -0.05 -0.04 -0.05 12 1 0.29 0.00 0.09 0.16 0.05 0.12 -0.09 -0.04 -0.11 13 1 0.15 -0.31 -0.09 0.07 -0.14 0.04 -0.04 0.08 -0.05 14 1 0.17 -0.12 0.00 0.15 0.04 0.10 -0.10 -0.11 -0.11 15 6 0.17 -0.03 0.06 -0.09 -0.04 -0.11 0.02 0.00 -0.12 16 1 0.29 -0.14 -0.03 -0.18 0.10 -0.08 -0.02 0.09 -0.13 17 1 0.19 0.02 0.12 -0.09 -0.14 -0.24 0.11 -0.09 -0.29 18 1 0.21 0.05 0.15 -0.14 -0.02 -0.17 -0.06 0.15 -0.14 19 8 -0.08 -0.03 0.11 0.08 -0.05 0.05 0.06 -0.08 0.02 20 8 -0.06 0.04 0.06 0.12 0.01 0.01 -0.03 0.00 0.09 21 1 -0.13 0.09 -0.04 0.01 -0.03 -0.08 -0.06 0.05 0.05 22 8 -0.03 0.08 -0.11 -0.08 0.01 0.03 0.04 0.01 -0.06 23 8 -0.14 0.15 0.06 -0.06 0.03 -0.02 -0.01 0.02 0.03 16 17 18 A A A Frequencies -- 447.3504 511.5224 556.6957 Red. masses -- 3.6425 3.4258 4.3107 Frc consts -- 0.4295 0.5281 0.7871 IR Inten -- 1.4213 14.1018 3.8660 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.09 0.04 0.05 0.10 0.15 0.04 0.14 2 1 0.02 -0.07 0.04 -0.08 0.01 0.11 0.16 0.04 0.15 3 1 0.19 0.01 0.17 -0.18 -0.04 0.11 0.16 0.04 0.14 4 1 0.15 -0.04 0.14 0.16 0.19 0.35 0.14 0.02 0.13 5 6 0.07 0.12 0.04 0.17 0.03 -0.11 0.07 -0.07 0.15 6 6 0.04 -0.08 0.01 0.15 0.05 -0.15 0.05 -0.03 0.09 7 1 0.18 -0.19 -0.28 0.13 0.07 -0.08 -0.12 -0.07 0.05 8 1 0.00 -0.34 0.24 0.20 0.10 -0.19 -0.03 -0.06 0.10 9 6 -0.04 -0.08 0.06 0.04 0.01 -0.03 0.14 0.06 -0.13 10 1 -0.03 -0.13 0.22 -0.05 -0.02 0.01 -0.03 0.05 -0.16 11 6 0.00 -0.10 -0.05 0.01 0.04 0.00 0.04 0.13 0.04 12 1 0.07 0.00 -0.07 -0.04 -0.03 0.00 -0.16 -0.12 0.05 13 1 0.05 -0.07 -0.12 0.01 0.08 0.01 -0.05 0.18 0.17 14 1 -0.04 -0.24 -0.15 -0.03 0.08 0.01 0.06 0.39 0.20 15 6 -0.10 0.08 0.03 -0.01 -0.16 -0.06 -0.02 0.04 0.01 16 1 -0.23 0.19 0.12 -0.17 -0.15 0.13 -0.14 0.25 0.02 17 1 -0.11 0.02 -0.04 -0.16 -0.09 0.11 0.04 -0.15 -0.26 18 1 -0.15 0.00 -0.09 0.02 -0.52 -0.21 -0.13 0.17 -0.07 19 8 0.16 0.01 -0.17 -0.13 0.08 0.10 -0.08 -0.15 -0.04 20 8 -0.12 -0.07 0.11 -0.04 -0.09 0.10 -0.15 0.07 -0.15 21 1 -0.17 0.09 0.02 -0.02 0.00 -0.04 0.06 -0.03 -0.06 22 8 0.00 0.08 -0.08 -0.04 -0.02 -0.03 -0.02 -0.14 -0.07 23 8 -0.09 0.05 0.00 -0.07 0.04 -0.01 -0.07 0.05 0.02 19 20 21 A A A Frequencies -- 578.1500 638.8165 790.9459 Red. masses -- 4.1208 4.2458 4.2726 Frc consts -- 0.8115 1.0209 1.5748 IR Inten -- 5.0471 2.5548 1.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.03 -0.18 -0.07 -0.14 0.07 0.04 0.06 2 1 -0.17 -0.09 -0.05 -0.18 -0.08 -0.16 0.08 0.06 0.07 3 1 -0.16 -0.08 0.01 -0.14 -0.06 -0.14 0.09 0.05 0.07 4 1 0.00 0.03 0.12 -0.20 -0.10 -0.18 0.08 0.05 0.07 5 6 0.00 0.01 -0.08 -0.10 0.03 -0.03 -0.02 0.04 0.00 6 6 0.14 -0.06 0.24 0.05 0.00 0.03 -0.23 -0.02 0.21 7 1 0.31 -0.04 0.22 0.11 -0.04 -0.10 -0.29 -0.10 0.06 8 1 0.23 -0.03 0.22 0.03 -0.09 0.11 -0.31 -0.14 0.31 9 6 0.10 -0.12 0.20 0.17 0.01 -0.08 -0.03 0.02 -0.04 10 1 0.19 -0.19 0.04 0.06 -0.03 0.14 0.05 -0.02 0.08 11 6 -0.01 -0.02 0.01 0.08 0.16 0.04 0.01 0.05 0.00 12 1 -0.12 -0.02 -0.15 -0.18 -0.12 0.02 0.02 0.03 0.05 13 1 0.06 0.34 -0.01 0.00 0.34 0.18 -0.03 -0.05 0.04 14 1 -0.20 -0.21 -0.17 0.03 0.41 0.17 0.09 0.15 0.09 15 6 0.04 -0.05 -0.02 -0.03 0.07 0.04 0.08 -0.21 -0.17 16 1 0.09 -0.14 -0.04 0.11 -0.05 -0.05 0.19 -0.33 -0.22 17 1 0.01 0.02 0.08 -0.01 0.14 0.13 0.11 -0.15 -0.10 18 1 0.09 -0.11 0.01 0.04 0.13 0.16 0.14 -0.22 -0.11 19 8 -0.04 0.05 -0.02 0.09 0.02 0.00 0.02 0.23 -0.08 20 8 0.09 0.10 -0.17 -0.02 -0.10 0.20 -0.03 -0.05 0.03 21 1 -0.10 0.07 -0.01 0.02 -0.01 -0.03 0.03 -0.01 0.03 22 8 -0.06 0.00 -0.06 0.02 -0.15 -0.13 0.02 -0.06 -0.07 23 8 -0.15 0.08 -0.01 -0.07 0.05 0.03 0.06 -0.01 0.04 22 23 24 A A A Frequencies -- 878.9265 889.3190 893.9953 Red. masses -- 2.3333 2.0825 2.4089 Frc consts -- 1.0620 0.9704 1.1343 IR Inten -- 0.3666 2.3039 9.2630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.02 0.03 0.03 -0.03 -0.08 0.06 2 1 -0.12 -0.05 -0.05 0.03 -0.02 -0.02 0.44 0.27 0.25 3 1 -0.08 -0.04 0.00 0.15 0.05 0.09 -0.06 0.08 -0.23 4 1 0.01 0.01 0.05 0.00 -0.04 -0.03 -0.30 -0.01 -0.34 5 6 0.00 0.01 0.03 -0.05 0.04 0.00 -0.04 -0.12 0.14 6 6 0.10 0.17 0.11 -0.05 0.16 -0.09 0.09 0.03 -0.10 7 1 0.09 -0.07 -0.42 0.04 -0.03 -0.55 0.11 0.03 -0.11 8 1 0.17 -0.24 0.49 0.00 -0.21 0.24 0.08 -0.01 -0.07 9 6 0.03 0.11 -0.08 -0.04 -0.04 0.09 0.03 -0.02 0.02 10 1 -0.03 0.16 -0.07 0.02 -0.20 -0.03 -0.02 -0.02 0.03 11 6 -0.06 -0.15 -0.09 0.02 0.04 0.09 0.01 -0.02 0.01 12 1 -0.18 -0.34 -0.04 0.05 0.22 -0.09 -0.04 -0.03 -0.05 13 1 -0.16 -0.25 0.01 0.17 0.35 -0.05 0.04 0.13 0.00 14 1 0.00 0.08 0.07 -0.19 -0.28 -0.19 -0.08 -0.07 -0.05 15 6 0.01 -0.05 -0.01 0.00 -0.06 -0.02 -0.01 -0.06 0.04 16 1 0.06 -0.01 -0.09 0.08 -0.06 -0.12 0.06 0.03 -0.11 17 1 0.09 -0.11 -0.12 0.08 -0.08 -0.10 0.16 -0.19 -0.21 18 1 0.00 0.10 0.04 -0.01 0.09 0.03 -0.08 0.27 0.12 19 8 -0.01 -0.03 0.02 -0.02 -0.08 0.03 0.00 0.18 -0.05 20 8 -0.01 -0.01 0.02 0.02 0.03 0.00 -0.03 -0.03 -0.03 21 1 0.00 -0.01 -0.02 0.03 0.00 0.04 -0.01 0.01 -0.01 22 8 -0.01 0.03 0.04 0.01 -0.06 -0.08 0.01 0.02 0.03 23 8 0.01 -0.01 -0.01 0.03 0.00 0.03 -0.03 0.01 -0.02 25 26 27 A A A Frequencies -- 950.8915 955.7763 985.7702 Red. masses -- 1.6650 1.8905 1.6747 Frc consts -- 0.8870 1.0175 0.9588 IR Inten -- 4.4594 3.1322 4.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.01 -0.09 -0.03 -0.08 0.01 -0.05 -0.05 2 1 -0.14 -0.22 -0.26 -0.15 -0.10 -0.13 -0.03 0.06 0.07 3 1 0.45 0.10 0.27 -0.07 -0.05 -0.04 -0.29 -0.10 -0.17 4 1 -0.11 -0.29 -0.19 -0.07 -0.09 -0.07 0.07 0.13 0.11 5 6 -0.03 0.07 0.05 0.11 -0.02 0.06 0.09 -0.04 -0.01 6 6 -0.03 -0.03 -0.04 0.03 0.01 0.03 -0.13 0.03 -0.01 7 1 0.07 0.03 0.06 -0.07 -0.02 0.01 -0.37 -0.07 -0.14 8 1 -0.15 0.04 -0.11 0.08 -0.01 0.06 -0.11 -0.07 0.07 9 6 0.06 -0.04 0.00 -0.08 0.03 0.01 0.06 -0.01 0.01 10 1 0.02 0.04 0.00 -0.01 -0.04 0.00 0.03 0.00 -0.02 11 6 0.05 -0.02 -0.01 -0.05 0.04 0.03 0.09 -0.07 0.02 12 1 -0.13 -0.20 -0.05 0.18 0.28 0.07 -0.27 -0.32 -0.19 13 1 0.01 0.16 0.08 0.01 -0.18 -0.10 0.09 0.45 0.12 14 1 -0.04 0.10 0.03 0.05 -0.14 -0.05 -0.22 -0.01 -0.06 15 6 0.07 -0.08 -0.01 0.09 0.00 0.08 0.03 0.05 0.03 16 1 -0.12 0.18 0.06 -0.31 0.47 0.27 -0.14 0.17 0.17 17 1 0.03 -0.28 -0.25 -0.01 -0.31 -0.27 -0.07 0.00 0.02 18 1 -0.05 -0.10 -0.19 -0.11 -0.11 -0.26 0.00 -0.10 -0.10 19 8 0.00 -0.02 0.00 -0.01 0.05 -0.01 -0.01 0.02 -0.01 20 8 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 21 1 -0.02 0.01 -0.03 0.03 0.00 0.03 -0.02 0.00 -0.01 22 8 0.01 0.05 0.07 -0.02 -0.05 -0.08 -0.02 0.04 0.03 23 8 -0.04 0.01 -0.04 0.05 -0.01 0.04 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1011.7160 1030.4861 1079.7033 Red. masses -- 4.3698 1.5190 7.7264 Frc consts -- 2.6353 0.9504 5.3068 IR Inten -- 12.5059 1.4363 12.1622 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.08 0.05 0.04 -0.07 -0.01 0.03 -0.09 2 1 -0.24 -0.05 -0.03 -0.30 -0.11 -0.09 -0.30 -0.10 -0.13 3 1 -0.26 -0.14 -0.03 -0.15 -0.12 0.08 -0.15 -0.08 0.01 4 1 0.23 0.14 0.28 0.29 0.11 0.33 0.13 0.06 0.14 5 6 0.05 -0.01 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 6 6 -0.05 0.04 0.02 0.01 -0.04 -0.03 -0.01 0.01 -0.04 7 1 -0.21 -0.03 -0.07 0.11 0.02 0.06 0.04 0.02 -0.05 8 1 -0.16 -0.06 0.10 -0.14 0.02 -0.10 -0.21 -0.02 -0.03 9 6 -0.02 -0.01 -0.04 0.01 -0.04 0.00 0.01 -0.02 -0.01 10 1 0.04 -0.10 -0.07 0.03 0.03 -0.01 -0.24 -0.37 0.25 11 6 -0.05 0.05 0.05 0.02 0.01 0.00 0.00 0.01 0.00 12 1 0.22 0.36 0.05 -0.01 -0.03 0.01 0.04 0.06 0.01 13 1 0.06 -0.11 -0.12 0.00 0.04 0.03 0.02 0.03 -0.01 14 1 0.04 -0.20 -0.07 0.01 0.06 0.02 0.02 0.03 0.01 15 6 -0.01 -0.02 0.04 -0.06 -0.07 0.08 -0.01 -0.04 0.01 16 1 0.03 0.07 -0.06 0.12 0.06 -0.21 0.06 0.00 -0.10 17 1 0.10 -0.10 -0.12 0.25 -0.21 -0.26 0.08 -0.06 -0.07 18 1 -0.07 0.19 0.07 -0.15 0.48 0.23 -0.04 0.12 0.06 19 8 -0.02 0.01 -0.03 -0.03 0.03 -0.03 0.32 0.08 0.38 20 8 0.02 0.01 0.03 0.03 0.01 0.03 -0.27 -0.13 -0.30 21 1 0.13 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 22 8 0.29 -0.08 0.17 -0.07 0.03 -0.02 -0.01 0.01 0.02 23 8 -0.23 0.03 -0.17 0.04 -0.01 0.03 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1093.3948 1132.6465 1196.8314 Red. masses -- 1.6319 1.9236 1.3945 Frc consts -- 1.1495 1.4540 1.1769 IR Inten -- 2.8309 34.7334 53.4942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.01 0.05 0.02 0.03 -0.04 0.01 2 1 -0.15 -0.13 -0.15 0.00 -0.05 -0.06 0.10 0.10 0.13 3 1 0.19 0.02 0.20 0.17 0.05 0.12 -0.09 -0.01 -0.10 4 1 0.06 -0.11 0.04 0.04 -0.05 0.03 0.01 0.12 0.04 5 6 -0.02 -0.05 0.02 -0.02 -0.07 -0.08 -0.07 0.07 -0.06 6 6 0.06 -0.06 0.01 -0.03 0.00 -0.03 -0.01 -0.04 0.03 7 1 -0.42 -0.07 0.15 -0.34 -0.05 -0.01 0.37 0.05 0.08 8 1 0.28 0.09 -0.10 0.56 0.08 -0.04 -0.01 0.04 -0.04 9 6 0.02 0.13 -0.07 -0.09 0.04 0.16 -0.05 0.04 -0.02 10 1 -0.06 0.14 -0.08 -0.07 0.03 0.23 -0.37 0.67 0.14 11 6 -0.02 -0.08 0.09 0.04 -0.02 -0.09 0.02 -0.03 0.04 12 1 -0.04 0.11 -0.17 -0.13 -0.31 0.03 -0.05 0.00 -0.09 13 1 0.16 0.21 -0.10 -0.15 -0.05 0.16 0.07 0.18 0.02 14 1 -0.26 -0.42 -0.22 0.06 0.33 0.14 -0.14 -0.08 -0.06 15 6 -0.03 0.01 -0.02 -0.01 0.00 0.05 0.04 -0.02 0.03 16 1 0.06 -0.12 -0.05 -0.03 0.12 0.00 -0.06 0.15 0.04 17 1 -0.01 0.08 0.07 0.04 -0.05 -0.06 0.02 -0.13 -0.11 18 1 0.02 0.05 0.08 -0.08 0.16 0.05 -0.06 0.00 -0.09 19 8 0.02 0.04 -0.01 0.01 0.03 0.01 0.00 -0.02 0.02 20 8 -0.01 -0.02 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 21 1 0.02 -0.01 0.00 0.04 0.01 0.03 -0.02 -0.01 -0.03 22 8 0.00 -0.02 -0.01 0.08 -0.05 -0.05 0.04 -0.02 -0.03 23 8 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1216.1502 1236.6068 1257.2567 Red. masses -- 2.5856 1.5468 2.9838 Frc consts -- 2.2531 1.3936 2.7789 IR Inten -- 35.0560 6.2403 2.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.08 -0.04 0.01 0.00 -0.10 -0.01 0.05 2 1 -0.32 -0.11 -0.11 -0.01 -0.06 -0.08 0.14 -0.10 -0.14 3 1 -0.12 -0.14 0.16 0.03 0.03 0.00 0.14 0.14 -0.08 4 1 0.19 -0.03 0.17 -0.08 -0.10 -0.11 -0.26 -0.19 -0.29 5 6 -0.03 -0.11 0.23 0.11 0.00 0.02 0.27 0.05 -0.06 6 6 0.08 0.04 -0.03 -0.01 0.02 -0.04 0.02 -0.02 0.08 7 1 0.18 0.06 -0.01 -0.29 -0.03 -0.05 0.12 0.00 0.10 8 1 -0.05 -0.09 0.08 -0.37 -0.07 0.01 -0.05 -0.04 0.10 9 6 -0.17 -0.09 0.00 0.11 -0.04 0.10 -0.21 -0.04 -0.10 10 1 -0.23 0.31 0.08 -0.28 0.63 0.27 -0.05 -0.04 -0.11 11 6 0.07 0.03 -0.01 -0.05 0.00 -0.01 0.09 0.01 0.02 12 1 -0.05 -0.09 -0.02 0.06 0.04 0.10 -0.06 -0.04 -0.12 13 1 0.00 0.21 0.13 -0.05 -0.18 -0.05 0.06 0.32 0.12 14 1 -0.04 0.21 0.06 0.09 -0.07 0.00 -0.15 0.16 0.02 15 6 0.02 0.05 -0.10 -0.04 -0.01 -0.02 -0.10 -0.03 0.01 16 1 -0.01 -0.24 0.11 0.06 -0.09 -0.08 0.14 -0.08 -0.23 17 1 -0.15 0.18 0.20 0.07 0.12 0.08 0.22 0.14 0.04 18 1 0.18 -0.28 -0.03 0.04 0.07 0.13 -0.01 0.26 0.28 19 8 0.00 0.02 -0.03 -0.02 -0.01 0.00 -0.01 -0.02 0.01 20 8 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 21 1 0.00 0.00 0.00 -0.05 0.00 -0.03 0.02 -0.01 0.01 22 8 0.03 0.01 -0.01 0.00 -0.01 -0.04 0.03 0.01 0.02 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1276.1717 1318.0985 1359.6282 Red. masses -- 3.1560 1.8601 1.4649 Frc consts -- 3.0284 1.9041 1.5955 IR Inten -- 46.9729 26.3280 23.6556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 -0.02 0.03 -0.02 0.01 -0.02 -0.01 2 1 -0.13 0.04 0.11 -0.02 -0.06 -0.10 -0.12 -0.04 0.00 3 1 -0.31 -0.08 -0.22 0.02 -0.01 0.07 -0.11 -0.02 -0.09 4 1 -0.10 0.16 -0.10 0.04 -0.12 0.02 -0.06 0.07 -0.07 5 6 0.02 0.25 0.18 0.09 -0.09 0.04 0.04 0.08 0.09 6 6 0.07 -0.08 -0.08 -0.14 -0.03 -0.03 -0.11 -0.01 0.00 7 1 -0.27 0.02 0.25 0.86 0.13 -0.04 0.06 -0.02 -0.09 8 1 -0.24 0.05 -0.21 -0.03 0.03 -0.07 0.81 0.17 -0.06 9 6 -0.06 0.18 0.12 0.05 0.15 0.06 0.05 -0.07 -0.04 10 1 0.12 -0.31 -0.01 0.15 -0.09 0.02 -0.04 0.14 0.03 11 6 0.03 -0.05 -0.03 -0.01 -0.03 0.00 -0.03 0.00 0.00 12 1 -0.12 -0.19 -0.06 -0.10 -0.10 -0.04 0.10 0.12 0.04 13 1 -0.08 -0.04 0.10 -0.01 -0.12 -0.03 0.04 0.08 -0.06 14 1 -0.13 0.02 -0.04 -0.04 -0.11 -0.06 0.12 0.04 0.08 15 6 -0.01 -0.05 -0.05 -0.02 0.02 -0.02 -0.03 0.00 0.00 16 1 0.14 -0.20 -0.15 -0.02 -0.07 0.03 0.12 -0.14 -0.10 17 1 0.10 -0.06 -0.11 0.01 0.09 0.06 0.12 -0.04 -0.13 18 1 0.06 -0.10 0.01 0.07 0.00 0.10 0.06 -0.14 0.02 19 8 -0.01 -0.06 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 20 8 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 21 1 0.11 0.00 0.07 0.05 0.00 0.03 -0.11 0.00 -0.07 22 8 0.03 -0.05 -0.04 0.02 -0.03 -0.02 -0.01 0.01 0.01 23 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1409.7688 1412.4154 1422.9042 Red. masses -- 1.3303 1.3321 1.1303 Frc consts -- 1.5577 1.5658 1.3484 IR Inten -- 2.3037 31.4432 62.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.07 -0.04 -0.07 -0.02 -0.01 -0.01 2 1 -0.05 -0.10 -0.08 0.22 0.29 0.18 0.05 0.05 0.03 3 1 -0.11 0.01 -0.05 0.30 -0.04 0.19 0.07 0.00 0.03 4 1 -0.03 -0.07 -0.10 0.14 0.10 0.29 0.03 0.02 0.06 5 6 -0.01 -0.03 -0.03 0.02 0.04 0.04 0.01 0.01 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 7 1 0.03 0.02 0.05 0.01 0.01 0.02 0.00 -0.01 -0.02 8 1 -0.18 -0.06 0.02 0.08 0.01 -0.01 0.06 0.01 0.00 9 6 0.01 0.04 0.02 0.01 0.01 0.01 0.01 -0.02 -0.01 10 1 0.03 -0.02 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.00 11 6 -0.05 -0.13 -0.03 -0.03 -0.06 -0.01 0.00 0.01 0.00 12 1 0.37 0.38 -0.01 0.18 0.18 0.01 -0.03 -0.03 0.01 13 1 0.03 0.49 0.00 0.03 0.24 -0.02 0.02 -0.02 -0.03 14 1 0.10 0.38 0.31 0.08 0.17 0.15 0.03 -0.03 -0.01 15 6 -0.01 0.04 0.03 0.02 -0.08 -0.06 -0.01 0.01 0.01 16 1 0.13 -0.12 -0.05 -0.21 0.25 0.05 0.03 -0.04 -0.02 17 1 0.00 -0.10 -0.15 -0.04 0.22 0.34 0.04 -0.02 -0.06 18 1 -0.02 -0.17 -0.09 -0.02 0.30 0.09 0.02 -0.06 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 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 1 0.08 0.00 0.04 -0.01 0.00 0.00 0.84 -0.06 0.48 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.05 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 43 44 45 A A A Frequencies -- 1425.9774 1469.3579 1478.6519 Red. masses -- 1.2401 1.0795 1.0538 Frc consts -- 1.4857 1.3732 1.3575 IR Inten -- 3.7432 3.5026 3.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.06 -0.02 0.00 0.00 0.02 0.00 0.00 2 1 -0.31 -0.28 -0.13 0.18 -0.05 -0.12 -0.15 0.07 0.13 3 1 -0.32 0.02 -0.20 -0.02 0.06 -0.12 0.02 -0.07 0.13 4 1 -0.17 -0.03 -0.34 0.09 -0.06 0.14 -0.07 0.03 -0.12 5 6 -0.02 0.01 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 6 6 -0.01 0.00 -0.01 -0.02 0.01 -0.07 0.01 0.00 0.01 7 1 0.03 0.03 0.06 -0.01 0.26 0.53 0.02 -0.01 -0.01 8 1 0.09 -0.03 0.03 0.15 -0.44 0.37 -0.05 0.01 -0.01 9 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.01 10 1 0.00 0.00 -0.01 -0.06 0.00 -0.06 -0.03 -0.03 -0.06 11 6 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.03 12 1 0.02 0.02 0.01 0.00 -0.13 0.18 0.12 -0.26 0.49 13 1 0.02 0.05 -0.03 0.01 0.11 -0.01 -0.08 0.34 0.13 14 1 0.05 0.01 0.03 0.16 -0.15 -0.04 0.28 -0.32 -0.11 15 6 0.04 -0.08 -0.05 0.01 0.01 0.00 -0.02 -0.01 0.01 16 1 -0.22 0.26 0.07 0.06 -0.14 0.03 -0.06 0.22 -0.08 17 1 -0.14 0.19 0.37 -0.17 -0.10 -0.04 0.32 0.14 -0.01 18 1 -0.08 0.36 0.04 -0.06 0.09 -0.04 0.11 -0.22 0.06 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 1 0.16 -0.01 0.09 -0.01 0.00 -0.01 -0.01 0.00 -0.01 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1486.4033 1494.5748 1497.8989 Red. masses -- 1.0645 1.0492 1.0561 Frc consts -- 1.3856 1.3808 1.3961 IR Inten -- 0.3424 0.1928 2.1639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.03 0.01 -0.02 0.01 0.03 2 1 -0.20 0.16 0.23 -0.21 -0.08 0.02 0.33 -0.22 -0.33 3 1 0.01 -0.15 0.26 0.26 0.15 -0.12 -0.13 0.17 -0.34 4 1 -0.10 0.01 -0.19 -0.10 0.37 0.00 0.19 -0.12 0.27 5 6 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.04 0.00 0.02 6 6 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.01 0.00 0.00 7 1 -0.01 0.16 0.30 -0.01 0.02 0.04 -0.03 0.00 0.00 8 1 0.06 -0.27 0.23 -0.06 -0.04 0.03 0.01 0.00 0.00 9 6 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 10 1 0.00 -0.01 -0.01 0.03 -0.02 0.02 -0.01 -0.02 -0.02 11 6 0.01 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 12 1 -0.08 0.15 -0.28 -0.19 -0.08 -0.15 0.01 0.06 -0.06 13 1 0.03 -0.22 -0.06 0.27 0.05 -0.34 -0.02 -0.06 0.01 14 1 -0.18 0.17 0.04 0.30 0.04 0.15 -0.08 0.05 0.00 15 6 -0.03 -0.01 0.02 -0.01 0.01 -0.03 -0.02 -0.02 -0.01 16 1 0.01 0.25 -0.17 -0.20 -0.09 0.27 -0.15 0.29 -0.03 17 1 0.32 0.16 0.03 0.11 -0.06 -0.17 0.42 0.18 0.00 18 1 0.04 -0.23 -0.03 0.24 -0.01 0.30 0.19 -0.25 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 1 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1501.1450 1522.7087 1601.5440 Red. masses -- 1.0512 1.0572 1.0680 Frc consts -- 1.3957 1.4442 1.6140 IR Inten -- 5.7200 9.3908 14.5641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 2 1 -0.21 -0.10 -0.01 0.12 0.15 0.09 0.02 0.00 0.00 3 1 0.29 0.17 -0.15 -0.27 -0.21 0.21 -0.01 0.00 0.00 4 1 -0.10 0.40 0.03 0.03 -0.36 -0.12 0.01 -0.01 0.01 5 6 0.00 -0.02 0.00 -0.01 0.03 -0.03 -0.01 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 0.03 0.04 0.06 -0.04 0.01 0.03 -0.02 0.03 0.03 8 1 0.02 -0.06 0.05 0.04 -0.01 0.02 0.00 -0.04 0.03 9 6 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.05 10 1 -0.02 0.00 -0.03 -0.02 0.00 -0.03 0.70 0.17 0.68 11 6 0.03 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 12 1 0.26 0.17 0.12 0.09 0.07 0.02 0.03 0.00 0.04 13 1 -0.32 -0.07 0.41 -0.08 -0.01 0.11 -0.01 0.05 0.04 14 1 -0.40 0.02 -0.15 -0.11 0.02 -0.03 -0.02 -0.07 -0.04 15 6 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.00 0.00 16 1 -0.08 -0.06 0.13 -0.28 -0.17 0.41 -0.01 0.01 0.01 17 1 0.00 -0.04 -0.06 0.04 -0.13 -0.22 0.02 0.00 -0.01 18 1 0.08 0.02 0.12 0.28 0.11 0.40 0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 21 1 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3041.6625 3057.3494 3058.4564 Red. masses -- 1.0444 1.0475 1.0451 Frc consts -- 5.6928 5.7689 5.7597 IR Inten -- 16.6634 7.5037 15.2601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.02 0.01 0.02 2 1 0.00 0.00 0.00 0.10 -0.30 0.29 -0.08 0.26 -0.25 3 1 0.00 0.00 0.00 -0.13 0.34 0.19 0.12 -0.30 -0.17 4 1 0.00 0.00 0.00 0.32 0.08 -0.22 -0.29 -0.08 0.20 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 0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 -0.01 0.06 -0.02 -0.09 0.53 -0.23 -0.08 0.47 -0.20 8 1 0.00 -0.02 -0.02 0.03 -0.25 -0.27 0.03 -0.22 -0.23 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 0.02 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.27 -0.21 -0.19 -0.01 0.01 0.01 -0.01 0.01 0.01 13 1 -0.26 0.05 -0.21 0.02 0.00 0.01 0.01 0.00 0.01 14 1 -0.25 -0.41 0.70 0.01 0.02 -0.04 0.01 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 16 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.15 -0.06 -0.12 17 1 0.00 0.01 -0.01 0.01 -0.02 0.02 0.10 -0.24 0.20 18 1 -0.01 0.00 0.01 0.01 0.01 -0.01 0.21 0.09 -0.16 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3064.3923 3120.1102 3126.4700 Red. masses -- 1.0403 1.1031 1.0919 Frc consts -- 5.7557 6.3271 6.2884 IR Inten -- 21.3363 5.1977 9.8866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 1 -0.04 0.12 -0.12 0.00 -0.02 0.02 0.00 0.01 -0.01 3 1 0.06 -0.15 -0.09 0.02 -0.06 -0.03 0.00 0.01 0.01 4 1 -0.14 -0.04 0.09 0.04 0.01 -0.03 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.01 -0.08 -0.03 0.00 0.01 0.00 7 1 -0.04 0.27 -0.12 -0.08 0.46 -0.21 0.00 -0.03 0.02 8 1 0.02 -0.13 -0.14 -0.07 0.56 0.62 0.00 -0.04 -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 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.08 12 1 0.00 0.00 0.00 0.04 -0.03 -0.02 0.52 -0.43 -0.35 13 1 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.34 0.06 -0.24 14 1 0.01 0.02 -0.03 0.01 0.02 -0.03 0.14 0.25 -0.40 15 6 0.03 -0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.28 0.13 0.23 0.01 0.00 0.00 0.04 0.02 0.03 17 1 -0.19 0.43 -0.35 0.02 -0.04 0.04 0.01 -0.03 0.02 18 1 -0.40 -0.17 0.30 -0.05 -0.02 0.04 0.01 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.9087 3139.9025 3143.1037 Red. masses -- 1.1026 1.1024 1.1032 Frc consts -- 6.3845 6.4034 6.4210 IR Inten -- 3.0017 20.6888 19.9029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.02 -0.08 0.02 -0.06 0.01 0.07 2 1 0.10 -0.28 0.27 -0.15 0.46 -0.46 -0.06 0.15 -0.13 3 1 0.06 -0.14 -0.09 -0.17 0.47 0.28 0.16 -0.46 -0.25 4 1 -0.21 -0.05 0.13 0.10 0.01 -0.06 0.63 0.17 -0.41 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 0.00 0.00 7 1 -0.01 0.04 -0.02 -0.01 0.06 -0.03 0.00 -0.02 0.01 8 1 0.00 0.03 0.04 -0.01 0.05 0.05 0.01 -0.03 -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 0.00 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.02 -0.05 0.06 -0.01 -0.03 0.03 0.00 -0.01 0.02 16 1 -0.06 -0.04 -0.03 -0.03 -0.02 -0.01 -0.04 -0.02 -0.03 17 1 -0.19 0.43 -0.34 -0.11 0.24 -0.19 -0.05 0.11 -0.09 18 1 0.48 0.19 -0.35 0.25 0.10 -0.18 0.11 0.04 -0.08 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3160.0347 3165.0504 3802.7044 Red. masses -- 1.1004 1.1014 1.0683 Frc consts -- 6.4743 6.5008 9.1017 IR Inten -- 18.3947 2.4224 37.8808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.01 -0.02 -0.01 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 -0.08 0.03 -0.03 0.00 0.00 0.00 12 1 0.07 -0.06 -0.06 0.34 -0.28 -0.25 0.00 0.00 0.00 13 1 0.22 -0.04 0.17 0.63 -0.10 0.49 0.00 0.00 0.00 14 1 -0.02 -0.02 0.04 -0.04 -0.03 0.06 0.00 0.00 0.00 15 6 -0.08 -0.02 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 16 1 0.62 0.30 0.51 -0.20 -0.10 -0.16 0.00 0.00 0.00 17 1 0.06 -0.18 0.14 -0.02 0.05 -0.04 0.00 0.00 0.00 18 1 0.24 0.10 -0.20 -0.08 -0.03 0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.83 -0.48 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.03 ------------------- - 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 840.382042129.183412200.17361 X 0.99971 -0.00152 0.02415 Y -0.00409 0.97302 0.23067 Z -0.02385 -0.23070 0.97273 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10306 0.04068 0.03937 Rotational constants (GHZ): 2.14752 0.84762 0.82027 1 imaginary frequencies ignored. Zero-point vibrational energy 493315.7 (Joules/Mol) 117.90527 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.82 122.19 199.19 274.61 300.20 (Kelvin) 339.19 370.71 399.06 404.23 415.14 463.95 479.48 534.06 590.22 643.64 735.97 800.96 831.83 919.11 1137.99 1264.58 1279.53 1286.26 1368.12 1375.15 1418.30 1455.63 1482.64 1553.45 1573.15 1629.62 1721.97 1749.77 1779.20 1808.91 1836.12 1896.45 1956.20 2028.34 2032.15 2047.24 2051.66 2114.08 2127.45 2138.60 2150.36 2155.14 2159.81 2190.84 2304.26 4376.27 4398.84 4400.43 4408.97 4489.14 4498.29 4510.43 4517.61 4522.22 4546.58 4553.80 5471.24 Zero-point correction= 0.187894 (Hartree/Particle) Thermal correction to Energy= 0.199489 Thermal correction to Enthalpy= 0.200433 Thermal correction to Gibbs Free Energy= 0.150611 Sum of electronic and zero-point Energies= -536.959785 Sum of electronic and thermal Energies= -536.948189 Sum of electronic and thermal Enthalpies= -536.947245 Sum of electronic and thermal Free Energies= -536.997068 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.181 43.298 104.860 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.755 Vibrational 123.404 37.336 32.819 Vibration 1 0.596 1.977 4.766 Vibration 2 0.601 1.960 3.774 Vibration 3 0.614 1.915 2.825 Vibration 4 0.634 1.852 2.219 Vibration 5 0.642 1.827 2.055 Vibration 6 0.655 1.786 1.835 Vibration 7 0.667 1.750 1.678 Vibration 8 0.678 1.715 1.550 Vibration 9 0.681 1.709 1.528 Vibration 10 0.685 1.695 1.483 Vibration 11 0.707 1.630 1.298 Vibration 12 0.715 1.609 1.244 Vibration 13 0.743 1.531 1.075 Vibration 14 0.774 1.448 0.926 Vibration 15 0.806 1.367 0.804 Vibration 16 0.867 1.224 0.630 Vibration 17 0.912 1.125 0.530 Vibration 18 0.935 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.529638D-69 -69.276021 -159.513933 Total V=0 0.140942D+18 17.149042 39.487128 Vib (Bot) 0.521122D-83 -83.283061 -191.766334 Vib (Bot) 1 0.402850D+01 0.605143 1.393394 Vib (Bot) 2 0.242302D+01 0.384357 0.885015 Vib (Bot) 3 0.146933D+01 0.167121 0.384810 Vib (Bot) 4 0.104827D+01 0.020475 0.047145 Vib (Bot) 5 0.952418D+00 -0.021172 -0.048751 Vib (Bot) 6 0.833347D+00 -0.079174 -0.182305 Vib (Bot) 7 0.754702D+00 -0.122225 -0.281432 Vib (Bot) 8 0.694138D+00 -0.158554 -0.365084 Vib (Bot) 9 0.683973D+00 -0.164961 -0.379837 Vib (Bot) 10 0.663289D+00 -0.178297 -0.410544 Vib (Bot) 11 0.582093D+00 -0.235007 -0.541124 Vib (Bot) 12 0.559542D+00 -0.252168 -0.580637 Vib (Bot) 13 0.490075D+00 -0.309738 -0.713197 Vib (Bot) 14 0.431207D+00 -0.365315 -0.841168 Vib (Bot) 15 0.384163D+00 -0.415484 -0.956688 Vib (Bot) 16 0.318002D+00 -0.497571 -1.145699 Vib (Bot) 17 0.280085D+00 -0.552710 -1.272661 Vib (Bot) 18 0.264057D+00 -0.578303 -1.331591 Vib (V=0) 0.138676D+04 3.142002 7.234726 Vib (V=0) 1 0.455941D+01 0.658909 1.517193 Vib (V=0) 2 0.297407D+01 0.473352 1.089932 Vib (V=0) 3 0.205208D+01 0.312194 0.718853 Vib (V=0) 4 0.166141D+01 0.220477 0.507668 Vib (V=0) 5 0.157569D+01 0.197470 0.454691 Vib (V=0) 6 0.147184D+01 0.167860 0.386511 Vib (V=0) 7 0.140530D+01 0.147770 0.340254 Vib (V=0) 8 0.135547D+01 0.132090 0.304148 Vib (V=0) 9 0.134724D+01 0.129446 0.298059 Vib (V=0) 10 0.133063D+01 0.124059 0.285655 Vib (V=0) 11 0.126735D+01 0.102898 0.236932 Vib (V=0) 12 0.125039D+01 0.097046 0.223456 Vib (V=0) 13 0.120012D+01 0.079226 0.182425 Vib (V=0) 14 0.116026D+01 0.064554 0.148641 Vib (V=0) 15 0.113054D+01 0.053286 0.122696 Vib (V=0) 16 0.109256D+01 0.038445 0.088522 Vib (V=0) 17 0.107310D+01 0.030642 0.070555 Vib (V=0) 18 0.106544D+01 0.027530 0.063391 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.710264D+06 5.851420 13.473392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000625 -0.000001066 0.000001014 2 1 -0.000000270 -0.000001601 0.000000997 3 1 0.000000287 -0.000000429 0.000001049 4 1 0.000000719 -0.000000982 0.000001134 5 6 -0.000000656 -0.000006606 -0.000000305 6 6 0.000000058 0.000000915 -0.000002943 7 1 -0.000000643 -0.000000520 0.000001582 8 1 -0.000000031 -0.000000607 0.000000497 9 6 -0.000004756 -0.000008240 0.000007589 10 1 0.000003297 0.000003889 -0.000010175 11 6 0.000001387 -0.000000033 -0.000002103 12 1 0.000000384 0.000000579 -0.000001999 13 1 -0.000000526 0.000000876 -0.000001005 14 1 -0.000000756 -0.000000491 -0.000001656 15 6 0.000000775 0.000001293 -0.000001239 16 1 -0.000000896 0.000000646 -0.000000157 17 1 0.000002094 0.000000488 -0.000001379 18 1 -0.000000954 0.000001811 -0.000002138 19 8 0.000004008 0.000003783 0.000002502 20 8 -0.000006197 0.000003118 0.000004591 21 1 0.000002300 0.000005598 0.000001770 22 8 -0.000005084 0.000007153 -0.000001561 23 8 0.000006087 -0.000009573 0.000003935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010175 RMS 0.000003300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026419 RMS 0.000004187 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 --- -0.14878 0.00121 0.00236 0.00278 0.00370 Eigenvalues --- 0.00725 0.01212 0.01994 0.03304 0.03650 Eigenvalues --- 0.04019 0.04194 0.04396 0.04521 0.04553 Eigenvalues --- 0.04604 0.04830 0.05662 0.05690 0.07395 Eigenvalues --- 0.07776 0.07875 0.10796 0.12002 0.12248 Eigenvalues --- 0.12346 0.12637 0.13785 0.14063 0.14410 Eigenvalues --- 0.14977 0.15318 0.15827 0.17748 0.18941 Eigenvalues --- 0.19415 0.20182 0.23274 0.23927 0.26439 Eigenvalues --- 0.28004 0.28206 0.29331 0.30368 0.31747 Eigenvalues --- 0.33314 0.33417 0.33648 0.34134 0.34189 Eigenvalues --- 0.34289 0.34363 0.34482 0.34662 0.34876 Eigenvalues --- 0.35209 0.35345 0.35380 0.45244 0.51854 Eigenvalues --- 0.68242 0.92837 1.75507 Eigenvectors required to have negative eigenvalues: R13 R20 R12 D44 D37 1 0.94839 -0.17870 0.09205 0.08186 0.05632 A15 D41 D36 D33 A11 1 -0.05537 -0.05523 0.05478 -0.05094 -0.04920 Angle between quadratic step and forces= 82.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022429 RMS(Int)= 0.00000004 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 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 R2 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R3 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R4 2.87044 0.00000 0.00000 0.00000 0.00000 2.87044 R5 2.93646 -0.00001 0.00000 0.00001 0.00001 2.93647 R6 2.87796 0.00000 0.00000 0.00001 0.00001 2.87797 R7 2.70469 -0.00001 0.00000 -0.00001 -0.00001 2.70468 R8 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R9 2.05923 0.00000 0.00000 0.00000 0.00000 2.05922 R10 2.85703 0.00000 0.00000 0.00000 0.00000 2.85704 R11 2.84520 0.00000 0.00000 0.00000 0.00000 2.84520 R12 2.63088 0.00000 0.00000 -0.00002 -0.00002 2.63087 R13 2.29887 0.00001 0.00000 -0.00010 -0.00010 2.29877 R14 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R15 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R16 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R17 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R18 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R19 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.62029 -0.00001 0.00000 0.00001 0.00001 2.62030 R21 1.82291 0.00000 0.00000 -0.00001 -0.00001 1.82291 R22 2.68646 0.00001 0.00000 0.00002 0.00002 2.68648 A1 1.89527 0.00000 0.00000 0.00000 0.00000 1.89527 A2 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 A3 1.91807 0.00000 0.00000 0.00000 0.00000 1.91807 A4 1.89837 0.00000 0.00000 0.00000 0.00000 1.89837 A5 1.92811 0.00000 0.00000 0.00001 0.00001 1.92812 A6 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A7 1.92430 0.00000 0.00000 0.00000 0.00000 1.92431 A8 1.93923 0.00000 0.00000 0.00000 0.00000 1.93923 A9 1.82010 0.00000 0.00000 0.00000 0.00000 1.82010 A10 1.95941 0.00000 0.00000 -0.00004 -0.00004 1.95937 A11 1.86749 -0.00001 0.00000 0.00004 0.00004 1.86753 A12 1.94716 0.00000 0.00000 0.00000 0.00000 1.94715 A13 1.89798 0.00000 0.00000 -0.00002 -0.00002 1.89796 A14 1.88612 0.00000 0.00000 0.00002 0.00002 1.88614 A15 1.97845 -0.00001 0.00000 0.00002 0.00002 1.97847 A16 1.88629 0.00000 0.00000 0.00001 0.00001 1.88630 A17 1.92568 0.00000 0.00000 -0.00002 -0.00002 1.92566 A18 1.88684 0.00000 0.00000 0.00000 0.00000 1.88684 A19 2.06868 0.00000 0.00000 -0.00001 -0.00001 2.06866 A20 1.87049 0.00000 0.00000 -0.00001 -0.00001 1.87048 A21 2.01854 0.00000 0.00000 0.00002 0.00002 2.01856 A22 1.91439 0.00000 0.00000 -0.00001 -0.00001 1.91437 A23 1.94367 0.00000 0.00000 0.00001 0.00001 1.94368 A24 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A25 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A26 1.89231 0.00000 0.00000 0.00000 0.00000 1.89231 A27 1.89599 0.00000 0.00000 0.00001 0.00001 1.89600 A28 1.95392 0.00000 0.00000 -0.00003 -0.00003 1.95388 A29 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A30 1.91604 0.00000 0.00000 0.00002 0.00002 1.91606 A31 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A32 1.88593 0.00000 0.00000 0.00001 0.00001 1.88593 A33 1.89637 0.00000 0.00000 0.00000 0.00000 1.89636 A34 1.91532 -0.00003 0.00000 0.00000 0.00000 1.91532 A35 1.73912 -0.00001 0.00000 -0.00003 -0.00003 1.73909 A36 1.91708 0.00001 0.00000 0.00005 0.00005 1.91713 A37 1.76442 0.00000 0.00000 0.00003 0.00003 1.76445 D1 -1.01090 0.00000 0.00000 -0.00028 -0.00028 -1.01118 D2 1.17297 0.00000 0.00000 -0.00032 -0.00032 1.17265 D3 -3.01022 0.00000 0.00000 -0.00033 -0.00033 -3.01055 D4 1.08007 0.00000 0.00000 -0.00027 -0.00027 1.07979 D5 -3.01924 0.00000 0.00000 -0.00031 -0.00031 -3.01956 D6 -0.91925 0.00000 0.00000 -0.00032 -0.00032 -0.91957 D7 -3.10184 0.00000 0.00000 -0.00027 -0.00027 -3.10211 D8 -0.91797 0.00000 0.00000 -0.00031 -0.00031 -0.91828 D9 1.18202 0.00000 0.00000 -0.00031 -0.00031 1.18171 D10 1.39822 0.00000 0.00000 0.00015 0.00015 1.39837 D11 -0.64537 0.00000 0.00000 0.00015 0.00015 -0.64522 D12 -2.73628 0.00000 0.00000 0.00012 0.00012 -2.73615 D13 -0.77411 0.00000 0.00000 0.00018 0.00018 -0.77393 D14 -2.81770 0.00000 0.00000 0.00017 0.00017 -2.81753 D15 1.37458 0.00000 0.00000 0.00015 0.00015 1.37473 D16 -2.91590 0.00000 0.00000 0.00018 0.00018 -2.91572 D17 1.32370 0.00000 0.00000 0.00017 0.00017 1.32387 D18 -0.76721 0.00001 0.00000 0.00015 0.00015 -0.76706 D19 -3.14063 0.00000 0.00000 -0.00051 -0.00051 -3.14114 D20 -1.03313 0.00000 0.00000 -0.00053 -0.00053 -1.03366 D21 1.04807 0.00000 0.00000 -0.00052 -0.00052 1.04756 D22 -0.97658 0.00000 0.00000 -0.00054 -0.00054 -0.97712 D23 1.13092 0.00000 0.00000 -0.00055 -0.00055 1.13036 D24 -3.07106 0.00000 0.00000 -0.00054 -0.00054 -3.07160 D25 1.11955 0.00000 0.00000 -0.00052 -0.00052 1.11903 D26 -3.05614 -0.00001 0.00000 -0.00053 -0.00053 -3.05667 D27 -0.97493 -0.00001 0.00000 -0.00052 -0.00052 -0.97545 D28 -3.03757 0.00000 0.00000 -0.00006 -0.00006 -3.03763 D29 1.20649 -0.00001 0.00000 -0.00008 -0.00008 1.20641 D30 -0.94291 0.00000 0.00000 -0.00006 -0.00006 -0.94297 D31 -1.84188 0.00000 0.00000 0.00004 0.00004 -1.84183 D32 2.11769 0.00000 0.00000 0.00004 0.00004 2.11772 D33 0.29148 0.00000 0.00000 0.00001 0.00001 0.29150 D34 -2.03214 0.00000 0.00000 0.00001 0.00001 -2.03213 D35 2.35081 0.00000 0.00000 0.00001 0.00001 2.35082 D36 0.02719 0.00000 0.00000 0.00000 0.00000 0.02719 D37 0.93289 0.00000 0.00000 0.00006 0.00006 0.93294 D38 3.03763 0.00000 0.00000 0.00005 0.00005 3.03768 D39 -1.14486 0.00000 0.00000 0.00006 0.00006 -1.14479 D40 -3.09302 0.00000 0.00000 0.00005 0.00005 -3.09297 D41 -0.98827 0.00000 0.00000 0.00004 0.00004 -0.98823 D42 1.11243 0.00000 0.00000 0.00006 0.00006 1.11248 D43 -2.98072 0.00000 0.00000 -0.00011 -0.00011 -2.98082 D44 0.95219 0.00000 0.00000 -0.00009 -0.00009 0.95209 D45 -0.92344 0.00000 0.00000 -0.00011 -0.00011 -0.92355 D46 1.67366 0.00000 0.00000 -0.00033 -0.00033 1.67333 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-5.751153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5539 -DE/DX = 0.0 ! ! R6 R(5,15) 1.523 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5119 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5056 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3922 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2165 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0866 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0934 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0901 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3866 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9646 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4216 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5908 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5904 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7684 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4723 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4704 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.2544 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.1098 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.2841 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.2658 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.9996 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.5638 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7461 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0667 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.3567 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0766 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3336 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.108 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.5266 -DE/DX = 0.0 ! ! A20 A(6,9,22) 107.171 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.654 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.6863 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3643 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.7989 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8771 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.4216 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6324 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.9512 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.563 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.7812 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7653 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.0557 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6538 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7397 -DE/DX = 0.0 ! ! A35 A(10,20,19) 99.6441 -DE/DX = 0.0 ! ! A36 A(9,22,23) 109.8405 -DE/DX = 0.0 ! ! A37 A(21,23,22) 101.0938 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.9205 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 67.2065 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -172.4729 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.8832 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -172.9898 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -52.6692 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -177.7226 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.5956 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 67.725 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 80.112 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -36.9768 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -156.777 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -44.3534 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -161.4422 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 78.7575 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -167.069 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 75.8422 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -43.958 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -179.9449 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -59.194 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.0502 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -55.9541 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 64.7967 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.959 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 64.1454 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -175.1038 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.8595 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.0402 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.1268 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.0247 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -105.5317 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 121.3345 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 16.7007 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -116.4331 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 134.6916 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) 1.5578 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 53.4505 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 174.0435 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -65.5954 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -177.2167 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -56.6238 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 63.7373 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -170.7826 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 54.5564 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) -52.9093 -DE/DX = 0.0 ! ! 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0000394\\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 7 days 20 hours 22 minutes 46.3 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 15:39:55 2017.