Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182061/Gau-2681.inp" -scrdir="/scratch/8182061/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 2686. 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=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-15-ts79.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.99382 0.55188 -1.22992 1 -1.82483 1.62817 -1.33277 1 -1.79633 0.07296 -2.19542 1 -3.04289 0.38247 -0.9674 6 -1.0766 -0.01081 -0.14465 6 0.42779 0.24471 -0.51781 1 0.5222 -0.01137 -1.58102 6 1.41146 -0.58355 0.27893 1 0.54138 -1.62354 0.62098 1 1.62278 -0.17814 1.27025 6 2.59395 -1.17624 -0.44747 1 3.26055 -0.37814 -0.81468 1 3.1871 -1.82319 0.20749 1 2.28039 -1.76277 -1.3195 6 -1.49312 0.47202 1.24646 1 -0.82769 0.10702 2.0309 1 -1.49761 1.56439 1.28011 1 -2.50328 0.10384 1.45605 8 -1.23194 -1.44911 -0.27508 8 -0.50597 -2.10435 0.75855 8 0.76182 1.65066 -0.5747 8 0.86391 2.19652 0.77886 1 1.75776 2.58046 0.73075 Add virtual bond connecting atoms O20 and H9 Dist= 2.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5283 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5709 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5303 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4525 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5128 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4462 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.509 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1606 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1028 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0967 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0915 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4229 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.463 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.974 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6169 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8302 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6436 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4474 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8931 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3586 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2535 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.4696 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.6875 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.1684 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.0133 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.4039 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.9328 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.1137 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 112.8712 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.0556 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 99.7197 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 113.7541 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 113.6288 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 118.1027 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.5492 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.4693 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.6261 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.6387 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.4142 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.1636 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.328 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.4496 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.1495 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.596 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.3372 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.198 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0427 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.6445 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 100.5755 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 110.0255 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 99.5211 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.6413 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 69.5735 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -170.4663 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.2977 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -170.4875 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -50.5273 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.5088 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -50.294 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 69.6662 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -44.329 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -164.3139 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 63.789 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -171.5174 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 68.4977 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -63.3993 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 66.2836 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -53.7013 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 174.4016 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.0343 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -57.0899 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 62.2602 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -51.4638 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 69.4807 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -171.1693 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 66.6714 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -172.3842 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.0342 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -175.3287 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.3304 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -55.3238 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -80.8015 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 139.087 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 160.9822 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 20.8707 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 50.6683 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -89.4432 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 74.9113 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -173.0937 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -57.1631 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 65.455 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -175.0977 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -53.6855 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -73.9122 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 45.5351 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 166.9473 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -52.9528 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 125.6819 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 116 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 -1.993824 0.551880 -1.229922 2 1 0 -1.824829 1.628165 -1.332770 3 1 0 -1.796327 0.072958 -2.195422 4 1 0 -3.042889 0.382469 -0.967399 5 6 0 -1.076602 -0.010810 -0.144652 6 6 0 0.427790 0.244709 -0.517813 7 1 0 0.522204 -0.011366 -1.581024 8 6 0 1.411455 -0.583554 0.278929 9 1 0 0.541375 -1.623544 0.620978 10 1 0 1.622776 -0.178136 1.270254 11 6 0 2.593951 -1.176237 -0.447468 12 1 0 3.260553 -0.378136 -0.814676 13 1 0 3.187102 -1.823190 0.207494 14 1 0 2.280389 -1.762766 -1.319504 15 6 0 -1.493123 0.472017 1.246457 16 1 0 -0.827688 0.107022 2.030896 17 1 0 -1.497610 1.564386 1.280112 18 1 0 -2.503279 0.103839 1.456052 19 8 0 -1.231938 -1.449110 -0.275080 20 8 0 -0.505966 -2.104348 0.758551 21 8 0 0.761816 1.650664 -0.574699 22 8 0 0.863909 2.196522 0.778862 23 1 0 1.757762 2.580460 0.730754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094316 0.000000 3 H 1.095701 1.778665 0.000000 4 H 1.094603 1.780147 1.777007 0.000000 5 C 1.528309 2.158172 2.175012 2.167456 0.000000 6 C 2.542768 2.766297 2.791159 3.502387 1.570902 7 H 2.602098 2.873718 2.400038 3.638891 2.149266 8 C 3.893811 4.238255 4.104057 4.725221 2.588027 9 H 3.819101 4.470980 4.034238 4.403859 2.409346 10 H 4.456860 4.682354 4.874856 5.204786 3.052310 11 C 4.964504 5.307923 4.887778 5.871444 3.863014 12 H 5.352181 5.491336 5.261367 6.351002 4.403950 13 H 5.877850 6.277238 5.848414 6.712533 4.646278 14 H 4.861533 5.324604 4.555955 5.750070 3.964721 15 C 2.527752 2.845895 3.478177 2.703877 1.530293 16 H 3.491519 3.823927 4.336033 3.738015 2.192909 17 H 2.751666 2.634064 3.793801 2.972561 2.165281 18 H 2.770332 3.249830 3.719408 2.498385 2.147278 19 O 2.344388 3.307544 2.514546 2.667120 1.452531 20 O 3.636385 4.477128 3.889942 3.949575 2.350383 21 O 3.038124 2.695535 3.414673 4.029679 2.514998 22 O 3.860919 3.465737 4.520259 4.647934 3.080710 23 H 4.694016 4.242635 5.242292 5.546272 3.938862 6 7 8 9 10 6 C 0.000000 7 H 1.097682 0.000000 8 C 1.512751 2.139531 0.000000 9 H 2.190917 2.729157 1.398433 0.000000 10 H 2.191797 3.060859 1.091671 1.918383 0.000000 11 C 2.591580 2.633251 1.509047 2.356847 2.211324 12 H 2.915581 2.867118 2.158085 3.317540 2.658805 13 H 3.523646 3.685537 2.166731 2.685274 2.506547 14 H 2.846891 2.495398 2.168081 2.609410 3.106502 15 C 2.618057 3.505688 3.238350 2.986935 3.183095 16 H 2.844486 3.857744 2.925755 2.618599 2.581601 17 H 2.946396 3.840409 3.752156 3.841200 3.573974 18 H 3.536545 4.288432 4.145271 3.598766 4.139850 19 O 2.383829 2.617176 2.836131 1.994489 3.486090 20 O 2.831797 3.303228 2.493863 1.160613 2.916106 21 O 1.446208 1.957664 2.478395 3.492660 2.736716 22 O 2.383514 3.249707 2.877249 3.836908 2.540934 23 H 2.963693 3.686256 3.214819 4.377819 2.814095 11 12 13 14 15 11 C 0.000000 12 H 1.102799 0.000000 13 H 1.095149 1.771555 0.000000 14 H 1.096715 1.769964 1.776936 0.000000 15 C 4.721260 5.250568 5.315254 5.081122 0.000000 16 H 4.415502 5.004635 4.813424 4.937756 1.091499 17 H 5.218852 5.549923 5.879856 5.665794 1.092897 18 H 5.589610 6.213716 6.136186 5.837072 1.095400 19 O 3.839480 4.649798 4.461023 3.677722 2.464553 20 O 3.453311 4.431875 3.744525 3.492673 2.801819 21 O 3.371094 3.227585 4.308306 3.809502 3.128988 22 O 3.984022 3.861623 4.677796 4.699523 2.957729 23 H 4.024946 3.660604 4.659286 4.831181 3.908930 16 17 18 19 20 16 H 0.000000 17 H 1.770983 0.000000 18 H 1.771457 1.782000 0.000000 19 O 2.811137 3.401523 2.650430 0.000000 20 O 2.571483 3.836013 3.058081 1.422942 0.000000 21 O 3.420304 2.924513 4.144570 3.697760 4.181500 22 O 2.965653 2.495520 4.021923 4.335205 4.513807 23 H 3.806943 3.454222 4.981584 5.117367 5.203140 21 22 23 21 O 0.000000 22 O 1.463049 0.000000 23 H 1.886965 0.974010 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 -1.993824 0.551880 -1.229922 2 1 0 -1.824828 1.628165 -1.332770 3 1 0 -1.796327 0.072958 -2.195422 4 1 0 -3.042889 0.382470 -0.967399 5 6 0 -1.076602 -0.010810 -0.144652 6 6 0 0.427790 0.244709 -0.517813 7 1 0 0.522204 -0.011366 -1.581024 8 6 0 1.411455 -0.583555 0.278929 9 1 0 0.541375 -1.623544 0.620978 10 1 0 1.622776 -0.178137 1.270254 11 6 0 2.593951 -1.176238 -0.447468 12 1 0 3.260553 -0.378137 -0.814676 13 1 0 3.187102 -1.823191 0.207494 14 1 0 2.280389 -1.762767 -1.319504 15 6 0 -1.493123 0.472017 1.246457 16 1 0 -0.827688 0.107022 2.030896 17 1 0 -1.497610 1.564386 1.280112 18 1 0 -2.503279 0.103839 1.456052 19 8 0 -1.231938 -1.449110 -0.275080 20 8 0 -0.505966 -2.104348 0.758551 21 8 0 0.761817 1.650664 -0.574699 22 8 0 0.863910 2.196522 0.778862 23 1 0 1.757763 2.580459 0.730754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4030730 1.2613080 0.8761785 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 616.8420073904 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 = 616.8261758550 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.49D-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) = -537.132568233 A.U. after 19 cycles NFock= 19 Conv=0.54D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 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 0.11309670D+03 **** Warning!!: The largest beta MO coefficient is 0.11575358D+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= 2.09D-01 8.24D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-02 1.85D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.93D-04 4.04D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.76D-06 3.86D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-07 4.36D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.30D-09 4.62D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.82D-11 3.84D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.37D-13 4.23D-08. 19 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.22D-14 9.83D-09. 10 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 7.66D-15 3.55D-09. 5 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.51D-15 3.42D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.41D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 553 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 -- -19.33070 -19.32374 -19.31194 -19.30583 -10.36123 Alpha occ. eigenvalues -- -10.36020 -10.32487 -10.30008 -10.28237 -10.27424 Alpha occ. eigenvalues -- -1.23201 -1.22208 -1.03525 -0.99396 -0.90867 Alpha occ. eigenvalues -- -0.86367 -0.79374 -0.79241 -0.70825 -0.67942 Alpha occ. eigenvalues -- -0.63001 -0.60324 -0.57917 -0.57576 -0.55891 Alpha occ. eigenvalues -- -0.54071 -0.53326 -0.51138 -0.49851 -0.48924 Alpha occ. eigenvalues -- -0.47419 -0.47199 -0.46374 -0.45384 -0.44781 Alpha occ. eigenvalues -- -0.43507 -0.42106 -0.40302 -0.36267 -0.34675 Alpha occ. eigenvalues -- -0.31187 Alpha virt. eigenvalues -- 0.02322 0.03496 0.03595 0.04043 0.05116 Alpha virt. eigenvalues -- 0.05245 0.05631 0.05818 0.06352 0.07519 Alpha virt. eigenvalues -- 0.07578 0.07799 0.08038 0.08502 0.10022 Alpha virt. eigenvalues -- 0.10768 0.10854 0.11188 0.11864 0.12430 Alpha virt. eigenvalues -- 0.12645 0.12790 0.13281 0.13563 0.14000 Alpha virt. eigenvalues -- 0.14266 0.15016 0.15331 0.15463 0.15603 Alpha virt. eigenvalues -- 0.16508 0.16720 0.17091 0.17372 0.18213 Alpha virt. eigenvalues -- 0.18560 0.19431 0.20000 0.20601 0.20904 Alpha virt. eigenvalues -- 0.21060 0.22440 0.22546 0.22702 0.23002 Alpha virt. eigenvalues -- 0.23738 0.23850 0.24623 0.24974 0.25609 Alpha virt. eigenvalues -- 0.25918 0.26657 0.26882 0.27373 0.27657 Alpha virt. eigenvalues -- 0.28022 0.28774 0.29026 0.29345 0.29652 Alpha virt. eigenvalues -- 0.30162 0.30735 0.31185 0.31635 0.32427 Alpha virt. eigenvalues -- 0.32699 0.33195 0.33545 0.34249 0.34726 Alpha virt. eigenvalues -- 0.34922 0.35750 0.35982 0.36241 0.36622 Alpha virt. eigenvalues -- 0.37118 0.37704 0.37893 0.38073 0.38403 Alpha virt. eigenvalues -- 0.38647 0.39359 0.39595 0.39826 0.40414 Alpha virt. eigenvalues -- 0.41274 0.41698 0.41919 0.42255 0.42391 Alpha virt. eigenvalues -- 0.42860 0.43097 0.44100 0.44671 0.45267 Alpha virt. eigenvalues -- 0.45726 0.46290 0.46580 0.46664 0.47289 Alpha virt. eigenvalues -- 0.47562 0.48105 0.48488 0.48914 0.49326 Alpha virt. eigenvalues -- 0.49599 0.50146 0.50720 0.51032 0.51907 Alpha virt. eigenvalues -- 0.52157 0.52784 0.52940 0.53339 0.53914 Alpha virt. eigenvalues -- 0.54344 0.54762 0.55452 0.55953 0.56393 Alpha virt. eigenvalues -- 0.56856 0.57172 0.57709 0.57944 0.59084 Alpha virt. eigenvalues -- 0.59335 0.60325 0.60470 0.61220 0.61991 Alpha virt. eigenvalues -- 0.62418 0.62763 0.63310 0.63979 0.64970 Alpha virt. eigenvalues -- 0.65490 0.66307 0.66691 0.67499 0.67698 Alpha virt. eigenvalues -- 0.68246 0.69245 0.69458 0.71318 0.72123 Alpha virt. eigenvalues -- 0.72289 0.72692 0.73417 0.74019 0.74487 Alpha virt. eigenvalues -- 0.75265 0.75799 0.76665 0.77037 0.78201 Alpha virt. eigenvalues -- 0.78491 0.78947 0.79365 0.80340 0.81072 Alpha virt. eigenvalues -- 0.81616 0.82078 0.82452 0.83191 0.83478 Alpha virt. eigenvalues -- 0.83695 0.84412 0.85439 0.85891 0.86626 Alpha virt. eigenvalues -- 0.86891 0.87256 0.88035 0.88378 0.89124 Alpha virt. eigenvalues -- 0.89795 0.90439 0.91155 0.91374 0.92122 Alpha virt. eigenvalues -- 0.92498 0.92862 0.93406 0.93578 0.94191 Alpha virt. eigenvalues -- 0.94687 0.94956 0.95711 0.96114 0.96150 Alpha virt. eigenvalues -- 0.96901 0.98280 0.98468 0.99029 0.99555 Alpha virt. eigenvalues -- 1.00451 1.01399 1.01695 1.02441 1.03106 Alpha virt. eigenvalues -- 1.03631 1.04359 1.04855 1.05498 1.06239 Alpha virt. eigenvalues -- 1.07119 1.07311 1.07849 1.08503 1.08978 Alpha virt. eigenvalues -- 1.09926 1.10681 1.11219 1.11377 1.11988 Alpha virt. eigenvalues -- 1.12238 1.13647 1.14256 1.14591 1.15527 Alpha virt. eigenvalues -- 1.15890 1.16872 1.17152 1.17546 1.18255 Alpha virt. eigenvalues -- 1.18845 1.19455 1.20259 1.20596 1.21267 Alpha virt. eigenvalues -- 1.21852 1.23088 1.23134 1.23670 1.24798 Alpha virt. eigenvalues -- 1.25464 1.26485 1.27086 1.27456 1.28043 Alpha virt. eigenvalues -- 1.28799 1.29783 1.30088 1.30545 1.32107 Alpha virt. eigenvalues -- 1.32761 1.33258 1.33717 1.34979 1.35776 Alpha virt. eigenvalues -- 1.35994 1.37026 1.38046 1.38403 1.39099 Alpha virt. eigenvalues -- 1.39684 1.39878 1.40726 1.41349 1.42128 Alpha virt. eigenvalues -- 1.42306 1.43324 1.44101 1.44485 1.46034 Alpha virt. eigenvalues -- 1.46676 1.46838 1.47999 1.48774 1.49683 Alpha virt. eigenvalues -- 1.50236 1.50525 1.52240 1.52501 1.52933 Alpha virt. eigenvalues -- 1.54711 1.55071 1.55514 1.56107 1.57167 Alpha virt. eigenvalues -- 1.57725 1.58168 1.58475 1.58696 1.59136 Alpha virt. eigenvalues -- 1.59657 1.60311 1.60545 1.61557 1.62483 Alpha virt. eigenvalues -- 1.62818 1.63506 1.64169 1.64536 1.65427 Alpha virt. eigenvalues -- 1.66019 1.66421 1.67723 1.68067 1.69040 Alpha virt. eigenvalues -- 1.69983 1.70059 1.70375 1.71802 1.72133 Alpha virt. eigenvalues -- 1.72921 1.73295 1.74302 1.74788 1.75347 Alpha virt. eigenvalues -- 1.76292 1.77187 1.77663 1.78662 1.79112 Alpha virt. eigenvalues -- 1.80123 1.80548 1.81095 1.81958 1.82480 Alpha virt. eigenvalues -- 1.82753 1.83246 1.84076 1.85144 1.85686 Alpha virt. eigenvalues -- 1.86114 1.87775 1.88427 1.89320 1.90046 Alpha virt. eigenvalues -- 1.91187 1.91895 1.92163 1.93691 1.93967 Alpha virt. eigenvalues -- 1.94881 1.95220 1.96579 1.97613 1.98551 Alpha virt. eigenvalues -- 1.99585 1.99894 2.00760 2.02444 2.03299 Alpha virt. eigenvalues -- 2.03907 2.04316 2.05659 2.06724 2.07415 Alpha virt. eigenvalues -- 2.09172 2.09434 2.10176 2.10768 2.11864 Alpha virt. eigenvalues -- 2.12062 2.13373 2.14779 2.15246 2.15858 Alpha virt. eigenvalues -- 2.17144 2.17689 2.18735 2.19856 2.20664 Alpha virt. eigenvalues -- 2.21599 2.22084 2.23479 2.24203 2.24872 Alpha virt. eigenvalues -- 2.25055 2.27526 2.27746 2.28714 2.30262 Alpha virt. eigenvalues -- 2.30994 2.31554 2.33580 2.33938 2.35289 Alpha virt. eigenvalues -- 2.36894 2.37331 2.38974 2.39906 2.40331 Alpha virt. eigenvalues -- 2.42598 2.43149 2.45183 2.45494 2.46037 Alpha virt. eigenvalues -- 2.47856 2.49652 2.51203 2.52382 2.53974 Alpha virt. eigenvalues -- 2.54999 2.56666 2.57757 2.59072 2.60856 Alpha virt. eigenvalues -- 2.62613 2.64059 2.64959 2.66870 2.68582 Alpha virt. eigenvalues -- 2.69553 2.70652 2.73273 2.74047 2.75253 Alpha virt. eigenvalues -- 2.77537 2.78873 2.79565 2.81794 2.83805 Alpha virt. eigenvalues -- 2.85974 2.87679 2.88566 2.90294 2.91041 Alpha virt. eigenvalues -- 2.92861 2.95410 2.98034 2.98777 2.99098 Alpha virt. eigenvalues -- 3.00267 3.04197 3.05098 3.05847 3.08150 Alpha virt. eigenvalues -- 3.10286 3.12209 3.12678 3.14271 3.16309 Alpha virt. eigenvalues -- 3.18782 3.20406 3.22157 3.23083 3.24767 Alpha virt. eigenvalues -- 3.25996 3.26951 3.29108 3.30416 3.32755 Alpha virt. eigenvalues -- 3.33489 3.34323 3.35155 3.38160 3.39654 Alpha virt. eigenvalues -- 3.40006 3.41932 3.42605 3.43732 3.45057 Alpha virt. eigenvalues -- 3.45836 3.46273 3.47651 3.48226 3.49328 Alpha virt. eigenvalues -- 3.49956 3.51783 3.52323 3.53129 3.55763 Alpha virt. eigenvalues -- 3.56810 3.57553 3.59124 3.59954 3.60285 Alpha virt. eigenvalues -- 3.61014 3.63122 3.63242 3.63466 3.64328 Alpha virt. eigenvalues -- 3.66349 3.67010 3.68191 3.69599 3.69873 Alpha virt. eigenvalues -- 3.71380 3.72196 3.72771 3.74392 3.74640 Alpha virt. eigenvalues -- 3.76271 3.76617 3.77862 3.78612 3.80451 Alpha virt. eigenvalues -- 3.81002 3.81939 3.82450 3.84466 3.85181 Alpha virt. eigenvalues -- 3.86443 3.86881 3.88303 3.90483 3.91411 Alpha virt. eigenvalues -- 3.92412 3.93526 3.95044 3.95676 3.97113 Alpha virt. eigenvalues -- 3.97881 3.99819 3.99966 4.01522 4.02969 Alpha virt. eigenvalues -- 4.03442 4.04306 4.05941 4.06549 4.07795 Alpha virt. eigenvalues -- 4.09041 4.09274 4.11896 4.12798 4.13773 Alpha virt. eigenvalues -- 4.14191 4.15892 4.16524 4.17171 4.17585 Alpha virt. eigenvalues -- 4.18672 4.20786 4.21913 4.23549 4.25679 Alpha virt. eigenvalues -- 4.25972 4.26549 4.28604 4.30331 4.30583 Alpha virt. eigenvalues -- 4.32054 4.34815 4.35811 4.36392 4.37516 Alpha virt. eigenvalues -- 4.38766 4.39180 4.40349 4.40809 4.42607 Alpha virt. eigenvalues -- 4.43356 4.46888 4.47922 4.49742 4.49930 Alpha virt. eigenvalues -- 4.51174 4.52587 4.54442 4.55854 4.56574 Alpha virt. eigenvalues -- 4.58552 4.59539 4.59968 4.60551 4.62306 Alpha virt. eigenvalues -- 4.62676 4.64872 4.65486 4.66748 4.68132 Alpha virt. eigenvalues -- 4.69540 4.70423 4.71592 4.72526 4.74297 Alpha virt. eigenvalues -- 4.76002 4.77981 4.78696 4.79997 4.82664 Alpha virt. eigenvalues -- 4.84436 4.84675 4.87348 4.89016 4.90070 Alpha virt. eigenvalues -- 4.92609 4.94517 4.95029 4.97048 4.97228 Alpha virt. eigenvalues -- 4.98646 5.00548 5.01859 5.02770 5.04070 Alpha virt. eigenvalues -- 5.04977 5.06512 5.06692 5.07528 5.09067 Alpha virt. eigenvalues -- 5.11091 5.12218 5.12863 5.15003 5.15615 Alpha virt. eigenvalues -- 5.16405 5.19038 5.21634 5.22608 5.23211 Alpha virt. eigenvalues -- 5.23970 5.26343 5.27060 5.29953 5.31033 Alpha virt. eigenvalues -- 5.31554 5.32146 5.34057 5.35857 5.38037 Alpha virt. eigenvalues -- 5.39199 5.40403 5.43488 5.44896 5.45809 Alpha virt. eigenvalues -- 5.47605 5.49594 5.52458 5.53513 5.53899 Alpha virt. eigenvalues -- 5.57387 5.58140 5.61542 5.62563 5.64032 Alpha virt. eigenvalues -- 5.66311 5.72094 5.73596 5.76688 5.80531 Alpha virt. eigenvalues -- 5.82233 5.83738 5.85704 5.87893 5.90797 Alpha virt. eigenvalues -- 5.92114 5.95325 5.95716 5.99065 6.01064 Alpha virt. eigenvalues -- 6.03996 6.08423 6.08773 6.09623 6.10489 Alpha virt. eigenvalues -- 6.20829 6.28286 6.30976 6.34766 6.36876 Alpha virt. eigenvalues -- 6.39286 6.42123 6.44922 6.48423 6.50998 Alpha virt. eigenvalues -- 6.54886 6.56408 6.57966 6.60351 6.63313 Alpha virt. eigenvalues -- 6.65692 6.66922 6.68506 6.69576 6.73871 Alpha virt. eigenvalues -- 6.75019 6.75445 6.77217 6.79050 6.82306 Alpha virt. eigenvalues -- 6.83924 6.84514 6.90984 6.94776 6.95745 Alpha virt. eigenvalues -- 6.97803 6.99663 7.01382 7.02634 7.05180 Alpha virt. eigenvalues -- 7.06990 7.10379 7.11564 7.12155 7.13969 Alpha virt. eigenvalues -- 7.19431 7.24980 7.27684 7.31986 7.40450 Alpha virt. eigenvalues -- 7.45996 7.49763 7.52460 7.57047 7.61518 Alpha virt. eigenvalues -- 7.71465 7.86165 7.87718 7.96352 8.05375 Alpha virt. eigenvalues -- 8.14019 8.33396 8.45475 14.48019 14.96072 Alpha virt. eigenvalues -- 15.45095 15.88499 17.12987 17.49237 17.93472 Alpha virt. eigenvalues -- 18.07790 18.52843 19.65815 Beta occ. eigenvalues -- -19.32949 -19.32381 -19.31099 -19.29605 -10.36151 Beta occ. eigenvalues -- -10.35995 -10.31677 -10.30024 -10.28240 -10.27421 Beta occ. eigenvalues -- -1.23012 -1.21098 -1.03301 -0.97881 -0.89507 Beta occ. eigenvalues -- -0.85817 -0.79266 -0.79033 -0.69519 -0.67264 Beta occ. eigenvalues -- -0.62606 -0.59543 -0.57131 -0.56972 -0.55190 Beta occ. eigenvalues -- -0.53139 -0.52629 -0.50087 -0.49420 -0.48229 Beta occ. eigenvalues -- -0.47212 -0.46940 -0.46096 -0.45164 -0.44392 Beta occ. eigenvalues -- -0.42353 -0.41467 -0.39225 -0.35845 -0.33167 Beta virt. eigenvalues -- -0.04995 0.02411 0.03539 0.03667 0.04104 Beta virt. eigenvalues -- 0.05208 0.05278 0.05702 0.05864 0.06462 Beta virt. eigenvalues -- 0.07564 0.07636 0.07914 0.08137 0.08552 Beta virt. eigenvalues -- 0.10194 0.10879 0.10928 0.11289 0.11944 Beta virt. eigenvalues -- 0.12498 0.12771 0.12924 0.13357 0.13681 Beta virt. eigenvalues -- 0.14193 0.14331 0.15114 0.15383 0.15567 Beta virt. eigenvalues -- 0.15665 0.16644 0.16793 0.17188 0.17421 Beta virt. eigenvalues -- 0.18329 0.18671 0.19518 0.20163 0.20824 Beta virt. eigenvalues -- 0.21126 0.21158 0.22569 0.22772 0.22849 Beta virt. eigenvalues -- 0.23212 0.23862 0.23922 0.24747 0.25142 Beta virt. eigenvalues -- 0.25724 0.26228 0.26853 0.27067 0.27437 Beta virt. eigenvalues -- 0.27734 0.28313 0.28897 0.29108 0.29445 Beta virt. eigenvalues -- 0.29755 0.30350 0.30884 0.31340 0.31787 Beta virt. eigenvalues -- 0.32498 0.32877 0.33281 0.33640 0.34310 Beta virt. eigenvalues -- 0.34878 0.35108 0.35895 0.36172 0.36405 Beta virt. eigenvalues -- 0.36699 0.37232 0.37882 0.37963 0.38191 Beta virt. eigenvalues -- 0.38574 0.38859 0.39431 0.39735 0.39971 Beta virt. eigenvalues -- 0.40694 0.41361 0.41844 0.42275 0.42325 Beta virt. eigenvalues -- 0.42525 0.43044 0.43241 0.44166 0.44766 Beta virt. eigenvalues -- 0.45448 0.45803 0.46393 0.46715 0.46807 Beta virt. eigenvalues -- 0.47456 0.47721 0.48283 0.48591 0.48993 Beta virt. eigenvalues -- 0.49447 0.49756 0.50191 0.50815 0.51053 Beta virt. eigenvalues -- 0.51987 0.52279 0.52879 0.53090 0.53416 Beta virt. eigenvalues -- 0.53970 0.54536 0.55394 0.55526 0.56192 Beta virt. eigenvalues -- 0.56533 0.57056 0.57250 0.57753 0.58059 Beta virt. eigenvalues -- 0.59150 0.59427 0.60349 0.60513 0.61320 Beta virt. eigenvalues -- 0.62217 0.62477 0.62956 0.63374 0.64078 Beta virt. eigenvalues -- 0.65064 0.65586 0.66369 0.66764 0.67550 Beta virt. eigenvalues -- 0.67790 0.68299 0.69375 0.69522 0.71391 Beta virt. eigenvalues -- 0.72178 0.72429 0.72735 0.73504 0.74077 Beta virt. eigenvalues -- 0.74554 0.75329 0.75862 0.76779 0.77117 Beta virt. eigenvalues -- 0.78297 0.78630 0.79120 0.79474 0.80364 Beta virt. eigenvalues -- 0.81192 0.81702 0.82149 0.82520 0.83237 Beta virt. eigenvalues -- 0.83519 0.83760 0.84459 0.85551 0.85988 Beta virt. eigenvalues -- 0.86723 0.87089 0.87322 0.88141 0.88530 Beta virt. eigenvalues -- 0.89234 0.89849 0.90528 0.91203 0.91396 Beta virt. eigenvalues -- 0.92197 0.92557 0.92954 0.93485 0.93664 Beta virt. eigenvalues -- 0.94296 0.94743 0.95062 0.95761 0.96195 Beta virt. eigenvalues -- 0.96288 0.97065 0.98392 0.98617 0.99058 Beta virt. eigenvalues -- 0.99656 1.00523 1.01547 1.01871 1.02512 Beta virt. eigenvalues -- 1.03236 1.03774 1.04531 1.04879 1.05641 Beta virt. eigenvalues -- 1.06303 1.07172 1.07376 1.07995 1.08594 Beta virt. eigenvalues -- 1.09167 1.10016 1.10767 1.11322 1.11415 Beta virt. eigenvalues -- 1.12052 1.12339 1.13687 1.14309 1.14679 Beta virt. eigenvalues -- 1.15605 1.15938 1.16926 1.17271 1.17584 Beta virt. eigenvalues -- 1.18321 1.18922 1.19510 1.20383 1.20703 Beta virt. eigenvalues -- 1.21296 1.22042 1.23160 1.23334 1.23795 Beta virt. eigenvalues -- 1.24851 1.25528 1.26558 1.27137 1.27543 Beta virt. eigenvalues -- 1.28080 1.28826 1.29852 1.30114 1.30649 Beta virt. eigenvalues -- 1.32174 1.32811 1.33317 1.33760 1.35067 Beta virt. eigenvalues -- 1.35808 1.36040 1.37123 1.38077 1.38454 Beta virt. eigenvalues -- 1.39164 1.39767 1.39946 1.40811 1.41381 Beta virt. eigenvalues -- 1.42214 1.42502 1.43381 1.44163 1.44574 Beta virt. eigenvalues -- 1.46097 1.46769 1.46978 1.48080 1.48827 Beta virt. eigenvalues -- 1.49764 1.50375 1.50609 1.52408 1.52658 Beta virt. eigenvalues -- 1.53042 1.54819 1.55265 1.55673 1.56197 Beta virt. eigenvalues -- 1.57299 1.57886 1.58264 1.58529 1.58767 Beta virt. eigenvalues -- 1.59207 1.59961 1.60421 1.60766 1.61604 Beta virt. eigenvalues -- 1.62577 1.63000 1.63582 1.64284 1.64640 Beta virt. eigenvalues -- 1.65667 1.66168 1.66643 1.67823 1.68174 Beta virt. eigenvalues -- 1.69178 1.70064 1.70218 1.70513 1.71981 Beta virt. eigenvalues -- 1.72251 1.73149 1.73548 1.74364 1.74872 Beta virt. eigenvalues -- 1.75435 1.76560 1.77439 1.77896 1.78757 Beta virt. eigenvalues -- 1.79163 1.80421 1.80728 1.81154 1.82088 Beta virt. eigenvalues -- 1.82604 1.82934 1.83416 1.84210 1.85344 Beta virt. eigenvalues -- 1.85833 1.86196 1.87845 1.88525 1.89449 Beta virt. eigenvalues -- 1.90145 1.91427 1.92048 1.92412 1.93945 Beta virt. eigenvalues -- 1.94061 1.95101 1.95370 1.96638 1.97875 Beta virt. eigenvalues -- 1.98652 1.99748 2.00039 2.00849 2.02544 Beta virt. eigenvalues -- 2.03444 2.04022 2.04549 2.05814 2.07036 Beta virt. eigenvalues -- 2.07676 2.09340 2.09529 2.10328 2.10963 Beta virt. eigenvalues -- 2.11983 2.12231 2.13568 2.14897 2.15392 Beta virt. eigenvalues -- 2.16198 2.17324 2.17754 2.18871 2.20010 Beta virt. eigenvalues -- 2.20810 2.21715 2.22291 2.23786 2.24422 Beta virt. eigenvalues -- 2.25040 2.25482 2.27711 2.27926 2.28811 Beta virt. eigenvalues -- 2.30419 2.31349 2.31858 2.33817 2.34036 Beta virt. eigenvalues -- 2.35562 2.37026 2.37464 2.39224 2.40002 Beta virt. eigenvalues -- 2.40504 2.42889 2.43330 2.45336 2.45762 Beta virt. eigenvalues -- 2.46338 2.48091 2.49963 2.51432 2.52591 Beta virt. eigenvalues -- 2.54089 2.55252 2.56857 2.58141 2.59251 Beta virt. eigenvalues -- 2.61336 2.62742 2.64390 2.65312 2.67145 Beta virt. eigenvalues -- 2.68766 2.69698 2.70916 2.73416 2.74205 Beta virt. eigenvalues -- 2.75434 2.77711 2.79152 2.79902 2.82265 Beta virt. eigenvalues -- 2.84014 2.86209 2.87883 2.88663 2.90534 Beta virt. eigenvalues -- 2.91232 2.93181 2.95801 2.98392 2.98946 Beta virt. eigenvalues -- 2.99601 3.00628 3.04354 3.05421 3.06048 Beta virt. eigenvalues -- 3.08359 3.10512 3.12467 3.12860 3.14434 Beta virt. eigenvalues -- 3.16577 3.18912 3.20589 3.22449 3.23352 Beta virt. eigenvalues -- 3.25005 3.26278 3.27121 3.29343 3.30813 Beta virt. eigenvalues -- 3.33013 3.33743 3.34444 3.35662 3.38355 Beta virt. eigenvalues -- 3.39867 3.40281 3.42211 3.42827 3.43843 Beta virt. eigenvalues -- 3.45241 3.46074 3.46747 3.47888 3.48522 Beta virt. eigenvalues -- 3.49522 3.50281 3.52092 3.52714 3.53288 Beta virt. eigenvalues -- 3.56066 3.57041 3.57787 3.59293 3.60302 Beta virt. eigenvalues -- 3.60780 3.61412 3.63264 3.63503 3.63765 Beta virt. eigenvalues -- 3.64589 3.66680 3.67190 3.68341 3.69837 Beta virt. eigenvalues -- 3.70122 3.71648 3.72767 3.73042 3.74596 Beta virt. eigenvalues -- 3.75008 3.76380 3.76941 3.78109 3.78841 Beta virt. eigenvalues -- 3.80621 3.81296 3.82268 3.82662 3.84886 Beta virt. eigenvalues -- 3.85402 3.86669 3.87133 3.88568 3.90810 Beta virt. eigenvalues -- 3.91746 3.92777 3.93601 3.95279 3.96130 Beta virt. eigenvalues -- 3.97346 3.98089 3.99966 4.00109 4.01669 Beta virt. eigenvalues -- 4.03096 4.03725 4.04425 4.06527 4.07031 Beta virt. eigenvalues -- 4.07997 4.09267 4.09564 4.12083 4.13180 Beta virt. eigenvalues -- 4.14053 4.14687 4.16072 4.16804 4.17434 Beta virt. eigenvalues -- 4.17735 4.18895 4.21030 4.22490 4.23745 Beta virt. eigenvalues -- 4.26073 4.26329 4.26710 4.29004 4.30585 Beta virt. eigenvalues -- 4.30926 4.32300 4.35048 4.36100 4.36595 Beta virt. eigenvalues -- 4.37649 4.38926 4.39757 4.40609 4.41174 Beta virt. eigenvalues -- 4.42984 4.43471 4.46989 4.48248 4.49868 Beta virt. eigenvalues -- 4.50065 4.51384 4.52681 4.54645 4.56000 Beta virt. eigenvalues -- 4.56902 4.59026 4.59761 4.60124 4.60863 Beta virt. eigenvalues -- 4.62483 4.62867 4.64909 4.65671 4.66958 Beta virt. eigenvalues -- 4.68265 4.69612 4.70600 4.71775 4.72672 Beta virt. eigenvalues -- 4.74535 4.76090 4.78131 4.78814 4.80219 Beta virt. eigenvalues -- 4.83036 4.84569 4.85031 4.87538 4.89411 Beta virt. eigenvalues -- 4.90480 4.92790 4.94659 4.95346 4.97213 Beta virt. eigenvalues -- 4.97462 4.98894 5.00701 5.02097 5.02866 Beta virt. eigenvalues -- 5.04271 5.05543 5.06584 5.06979 5.07815 Beta virt. eigenvalues -- 5.09214 5.11312 5.12456 5.12919 5.15179 Beta virt. eigenvalues -- 5.15731 5.16551 5.19116 5.21764 5.22779 Beta virt. eigenvalues -- 5.23310 5.24229 5.26640 5.27388 5.30209 Beta virt. eigenvalues -- 5.31119 5.31717 5.32305 5.34313 5.35968 Beta virt. eigenvalues -- 5.38287 5.39380 5.40534 5.43617 5.45070 Beta virt. eigenvalues -- 5.45985 5.47963 5.49785 5.52699 5.53633 Beta virt. eigenvalues -- 5.54099 5.57556 5.58245 5.61810 5.62955 Beta virt. eigenvalues -- 5.64290 5.66637 5.72639 5.74063 5.76895 Beta virt. eigenvalues -- 5.81314 5.82619 5.84181 5.85784 5.88219 Beta virt. eigenvalues -- 5.90984 5.92184 5.95546 5.95933 5.99223 Beta virt. eigenvalues -- 6.01250 6.04122 6.08551 6.09017 6.09837 Beta virt. eigenvalues -- 6.10690 6.20911 6.28723 6.31382 6.34878 Beta virt. eigenvalues -- 6.37516 6.40029 6.42413 6.45138 6.48710 Beta virt. eigenvalues -- 6.51779 6.55149 6.56800 6.58201 6.60422 Beta virt. eigenvalues -- 6.63444 6.65941 6.67396 6.69306 6.70066 Beta virt. eigenvalues -- 6.74868 6.75224 6.75820 6.77544 6.79280 Beta virt. eigenvalues -- 6.82470 6.84022 6.84735 6.91053 6.95461 Beta virt. eigenvalues -- 6.96532 6.98377 6.99776 7.01568 7.02969 Beta virt. eigenvalues -- 7.05467 7.08316 7.11003 7.12081 7.13163 Beta virt. eigenvalues -- 7.14807 7.20046 7.25714 7.29286 7.32473 Beta virt. eigenvalues -- 7.41693 7.46532 7.50659 7.52938 7.57835 Beta virt. eigenvalues -- 7.62822 7.71793 7.87081 7.88372 7.98261 Beta virt. eigenvalues -- 8.06778 8.14125 8.33481 8.45944 14.49283 Beta virt. eigenvalues -- 14.96179 15.45174 15.88656 17.13441 17.49293 Beta virt. eigenvalues -- 17.93641 18.07817 18.53321 19.65935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.283873 0.413925 0.517727 0.400721 -0.817041 -0.049520 2 H 0.413925 0.381121 0.003038 -0.014226 -0.037002 -0.026716 3 H 0.517727 0.003038 0.423535 -0.014077 -0.073508 -0.077601 4 H 0.400721 -0.014226 -0.014077 0.391925 -0.047438 0.023356 5 C -0.817041 -0.037002 -0.073508 -0.047438 7.192097 -0.786649 6 C -0.049520 -0.026716 -0.077601 0.023356 -0.786649 7.393252 7 H -0.144198 -0.030205 -0.048756 0.007957 -0.240378 0.323844 8 C -0.034822 0.009620 0.011381 -0.006025 0.249473 -0.398487 9 H 0.005000 0.000673 -0.000364 0.000765 -0.042272 0.070533 10 H -0.003663 -0.000200 0.002516 -0.000817 0.067102 -0.277280 11 C -0.005463 -0.001200 -0.000403 -0.000276 -0.028612 -0.061135 12 H -0.000078 -0.000057 0.000008 -0.000001 0.002435 -0.037636 13 H 0.000952 0.000041 -0.000313 0.000015 -0.018432 0.027315 14 H -0.000017 -0.000113 0.000896 0.000012 0.023587 -0.033914 15 C -0.138748 -0.009032 -0.001025 -0.027635 -0.660554 -0.106203 16 H 0.023926 -0.002166 0.001954 0.000902 -0.099754 -0.021653 17 H -0.028660 -0.000569 -0.002418 -0.003593 0.071997 -0.017381 18 H -0.033777 0.002427 -0.004862 -0.004294 -0.136973 0.005067 19 O 0.035656 0.000159 0.020099 0.004346 -0.638227 0.156851 20 O 0.001780 0.002412 -0.004526 -0.001340 -0.054193 0.138066 21 O 0.018404 0.015006 0.000546 0.000833 0.111672 -0.620592 22 O -0.003925 0.003931 -0.001005 0.001686 0.069187 -0.137853 23 H 0.001577 -0.000440 0.000660 -0.000273 -0.016668 0.001588 7 8 9 10 11 12 1 C -0.144198 -0.034822 0.005000 -0.003663 -0.005463 -0.000078 2 H -0.030205 0.009620 0.000673 -0.000200 -0.001200 -0.000057 3 H -0.048756 0.011381 -0.000364 0.002516 -0.000403 0.000008 4 H 0.007957 -0.006025 0.000765 -0.000817 -0.000276 -0.000001 5 C -0.240378 0.249473 -0.042272 0.067102 -0.028612 0.002435 6 C 0.323844 -0.398487 0.070533 -0.277280 -0.061135 -0.037636 7 H 0.977502 -0.287083 -0.007746 -0.014333 0.022999 -0.003548 8 C -0.287083 6.703853 0.050072 0.446016 -0.205234 -0.007269 9 H -0.007746 0.050072 0.386759 -0.002455 -0.021501 -0.001168 10 H -0.014333 0.446016 -0.002455 0.634963 -0.162729 0.005989 11 C 0.022999 -0.205234 -0.021501 -0.162729 6.244694 0.401102 12 H -0.003548 -0.007269 -0.001168 0.005989 0.401102 0.342577 13 H 0.008198 -0.077559 -0.005894 -0.034660 0.474557 -0.004415 14 H -0.022756 0.015607 -0.002300 -0.004970 0.387468 0.007208 15 C 0.022635 -0.026231 -0.004799 0.008149 -0.002629 -0.000295 16 H 0.008053 0.002707 -0.003688 -0.007530 0.001223 -0.000154 17 H 0.001357 0.007128 -0.002704 -0.005176 0.001407 -0.000136 18 H 0.001900 0.000477 -0.000043 -0.000617 -0.000253 0.000067 19 O 0.030323 0.067237 0.049277 0.010334 0.005435 0.000204 20 O 0.002940 -0.274430 0.061560 -0.037190 -0.004680 0.000621 21 O 0.019019 0.043459 -0.004380 0.038045 -0.000539 0.013303 22 O -0.000261 -0.005671 -0.006121 -0.039212 0.019209 0.001286 23 H -0.002021 0.019700 -0.001053 -0.000933 0.003420 0.000613 13 14 15 16 17 18 1 C 0.000952 -0.000017 -0.138748 0.023926 -0.028660 -0.033777 2 H 0.000041 -0.000113 -0.009032 -0.002166 -0.000569 0.002427 3 H -0.000313 0.000896 -0.001025 0.001954 -0.002418 -0.004862 4 H 0.000015 0.000012 -0.027635 0.000902 -0.003593 -0.004294 5 C -0.018432 0.023587 -0.660554 -0.099754 0.071997 -0.136973 6 C 0.027315 -0.033914 -0.106203 -0.021653 -0.017381 0.005067 7 H 0.008198 -0.022756 0.022635 0.008053 0.001357 0.001900 8 C -0.077559 0.015607 -0.026231 0.002707 0.007128 0.000477 9 H -0.005894 -0.002300 -0.004799 -0.003688 -0.002704 -0.000043 10 H -0.034660 -0.004970 0.008149 -0.007530 -0.005176 -0.000617 11 C 0.474557 0.387468 -0.002629 0.001223 0.001407 -0.000253 12 H -0.004415 0.007208 -0.000295 -0.000154 -0.000136 0.000067 13 H 0.417311 -0.018833 0.000625 0.000602 0.000018 -0.000171 14 H -0.018833 0.375421 -0.000193 -0.000574 0.000258 0.000049 15 C 0.000625 -0.000193 6.870452 0.423215 0.310745 0.530876 16 H 0.000602 -0.000574 0.423215 0.377280 -0.007783 -0.001456 17 H 0.000018 0.000258 0.310745 -0.007783 0.381650 -0.001573 18 H -0.000171 0.000049 0.530876 -0.001456 -0.001573 0.415681 19 O 0.002568 -0.001156 0.107126 0.001476 -0.007818 -0.002716 20 O -0.002654 -0.002356 -0.026323 0.010765 -0.002112 0.006582 21 O -0.000532 -0.005709 0.050447 -0.003143 0.013348 0.004239 22 O 0.002470 0.000066 -0.030194 0.011216 -0.030070 -0.000195 23 H 0.000138 0.000206 0.006366 0.003021 0.003712 -0.000110 19 20 21 22 23 1 C 0.035656 0.001780 0.018404 -0.003925 0.001577 2 H 0.000159 0.002412 0.015006 0.003931 -0.000440 3 H 0.020099 -0.004526 0.000546 -0.001005 0.000660 4 H 0.004346 -0.001340 0.000833 0.001686 -0.000273 5 C -0.638227 -0.054193 0.111672 0.069187 -0.016668 6 C 0.156851 0.138066 -0.620592 -0.137853 0.001588 7 H 0.030323 0.002940 0.019019 -0.000261 -0.002021 8 C 0.067237 -0.274430 0.043459 -0.005671 0.019700 9 H 0.049277 0.061560 -0.004380 -0.006121 -0.001053 10 H 0.010334 -0.037190 0.038045 -0.039212 -0.000933 11 C 0.005435 -0.004680 -0.000539 0.019209 0.003420 12 H 0.000204 0.000621 0.013303 0.001286 0.000613 13 H 0.002568 -0.002654 -0.000532 0.002470 0.000138 14 H -0.001156 -0.002356 -0.005709 0.000066 0.000206 15 C 0.107126 -0.026323 0.050447 -0.030194 0.006366 16 H 0.001476 0.010765 -0.003143 0.011216 0.003021 17 H -0.007818 -0.002112 0.013348 -0.030070 0.003712 18 H -0.002716 0.006582 0.004239 -0.000195 -0.000110 19 O 9.013421 -0.247102 0.011644 -0.001432 0.000429 20 O -0.247102 9.013237 0.000059 -0.001577 -0.000076 21 O 0.011644 0.000059 9.017847 -0.118334 0.022287 22 O -0.001432 -0.001577 -0.118334 8.471309 0.072520 23 H 0.000429 -0.000076 0.022287 0.072520 0.763819 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.025554 -0.005844 -0.000998 0.006360 -0.046422 0.034197 2 H -0.005844 0.001600 0.001122 -0.002316 0.012390 -0.007607 3 H -0.000998 0.001122 -0.000583 -0.001127 0.001014 0.000185 4 H 0.006360 -0.002316 -0.001127 0.004651 -0.016684 0.008592 5 C -0.046422 0.012390 0.001014 -0.016684 0.128131 -0.084860 6 C 0.034197 -0.007607 0.000185 0.008592 -0.084860 0.130423 7 H 0.002033 -0.000516 -0.000164 0.000739 -0.015577 0.022219 8 C -0.020615 0.001717 -0.000383 -0.002640 0.061901 -0.145302 9 H 0.001343 -0.000317 -0.000293 0.000307 -0.009996 0.026124 10 H -0.002041 0.000211 0.000000 -0.000266 0.004475 -0.021389 11 C -0.000907 0.000042 0.000128 -0.000053 0.005752 -0.007871 12 H -0.000133 -0.000006 0.000025 -0.000015 0.000107 -0.001391 13 H 0.000184 -0.000001 -0.000001 0.000021 0.000511 0.002448 14 H -0.000339 0.000059 -0.000023 -0.000068 0.000617 0.001760 15 C 0.000740 0.000032 -0.000016 0.000037 -0.008262 0.026285 16 H 0.000018 -0.000005 0.000037 0.000065 0.000553 -0.001565 17 H -0.001084 0.000110 0.000129 -0.000400 0.006810 -0.008850 18 H 0.000708 -0.000096 0.000039 0.000228 -0.005345 0.004797 19 O 0.002706 -0.000696 -0.000194 0.003257 -0.001142 -0.023917 20 O 0.008234 -0.000527 0.000157 0.000709 -0.012961 0.053749 21 O -0.001358 0.000113 0.000273 -0.000607 0.005418 -0.032440 22 O -0.000268 0.000103 -0.000014 -0.000009 -0.000360 0.002163 23 H 0.000015 -0.000010 -0.000005 0.000008 -0.000010 -0.000445 7 8 9 10 11 12 1 C 0.002033 -0.020615 0.001343 -0.002041 -0.000907 -0.000133 2 H -0.000516 0.001717 -0.000317 0.000211 0.000042 -0.000006 3 H -0.000164 -0.000383 -0.000293 0.000000 0.000128 0.000025 4 H 0.000739 -0.002640 0.000307 -0.000266 -0.000053 -0.000015 5 C -0.015577 0.061901 -0.009996 0.004475 0.005752 0.000107 6 C 0.022219 -0.145302 0.026124 -0.021389 -0.007871 -0.001391 7 H -0.003648 0.002240 0.000515 -0.002247 -0.002715 0.000443 8 C 0.002240 0.884925 -0.044125 0.038914 0.013503 -0.009775 9 H 0.000515 -0.044125 -0.092700 -0.007551 0.003103 -0.000924 10 H -0.002247 0.038914 -0.007551 -0.022425 0.013100 0.001549 11 C -0.002715 0.013503 0.003103 0.013100 -0.021225 0.017916 12 H 0.000443 -0.009775 -0.000924 0.001549 0.017916 0.019435 13 H 0.000208 -0.000161 0.003216 -0.000829 -0.005399 -0.001760 14 H -0.000537 -0.000185 0.000623 -0.000293 -0.000257 -0.000213 15 C 0.000087 -0.019790 -0.000038 -0.001845 0.000366 -0.000017 16 H -0.000225 0.005376 -0.001214 0.000256 -0.000079 -0.000065 17 H -0.000422 0.002458 -0.000196 0.000682 0.000115 0.000006 18 H 0.000208 -0.001421 0.000039 -0.000345 -0.000001 0.000006 19 O -0.000354 0.047034 -0.007110 0.002074 0.000451 0.000020 20 O 0.005872 -0.166383 -0.006771 -0.006537 -0.006120 0.000265 21 O -0.000659 0.000643 -0.003105 0.005401 0.002148 0.000092 22 O -0.000384 0.001462 -0.000060 -0.000369 -0.000473 0.000029 23 H 0.000217 -0.001170 -0.000021 -0.000005 0.000052 0.000033 13 14 15 16 17 18 1 C 0.000184 -0.000339 0.000740 0.000018 -0.001084 0.000708 2 H -0.000001 0.000059 0.000032 -0.000005 0.000110 -0.000096 3 H -0.000001 -0.000023 -0.000016 0.000037 0.000129 0.000039 4 H 0.000021 -0.000068 0.000037 0.000065 -0.000400 0.000228 5 C 0.000511 0.000617 -0.008262 0.000553 0.006810 -0.005345 6 C 0.002448 0.001760 0.026285 -0.001565 -0.008850 0.004797 7 H 0.000208 -0.000537 0.000087 -0.000225 -0.000422 0.000208 8 C -0.000161 -0.000185 -0.019790 0.005376 0.002458 -0.001421 9 H 0.003216 0.000623 -0.000038 -0.001214 -0.000196 0.000039 10 H -0.000829 -0.000293 -0.001845 0.000256 0.000682 -0.000345 11 C -0.005399 -0.000257 0.000366 -0.000079 0.000115 -0.000001 12 H -0.001760 -0.000213 -0.000017 -0.000065 0.000006 0.000006 13 H 0.002619 0.001861 0.000070 0.000087 -0.000024 -0.000009 14 H 0.001861 0.004522 -0.000050 0.000027 0.000059 -0.000037 15 C 0.000070 -0.000050 -0.000604 -0.000901 -0.000052 0.000299 16 H 0.000087 0.000027 -0.000901 0.002381 -0.000157 -0.000401 17 H -0.000024 0.000059 -0.000052 -0.000157 0.000761 -0.000784 18 H -0.000009 -0.000037 0.000299 -0.000401 -0.000784 0.002644 19 O -0.000533 -0.000099 -0.004800 0.001094 -0.000371 -0.000563 20 O 0.001187 -0.000221 0.007774 -0.003759 -0.000436 0.000942 21 O -0.000343 0.000146 -0.001796 -0.000286 0.001012 -0.000257 22 O 0.000052 -0.000034 -0.000634 0.000034 0.000252 -0.000027 23 H -0.000006 -0.000004 -0.000001 0.000001 -0.000010 0.000007 19 20 21 22 23 1 C 0.002706 0.008234 -0.001358 -0.000268 0.000015 2 H -0.000696 -0.000527 0.000113 0.000103 -0.000010 3 H -0.000194 0.000157 0.000273 -0.000014 -0.000005 4 H 0.003257 0.000709 -0.000607 -0.000009 0.000008 5 C -0.001142 -0.012961 0.005418 -0.000360 -0.000010 6 C -0.023917 0.053749 -0.032440 0.002163 -0.000445 7 H -0.000354 0.005872 -0.000659 -0.000384 0.000217 8 C 0.047034 -0.166383 0.000643 0.001462 -0.001170 9 H -0.007110 -0.006771 -0.003105 -0.000060 -0.000021 10 H 0.002074 -0.006537 0.005401 -0.000369 -0.000005 11 C 0.000451 -0.006120 0.002148 -0.000473 0.000052 12 H 0.000020 0.000265 0.000092 0.000029 0.000033 13 H -0.000533 0.001187 -0.000343 0.000052 -0.000006 14 H -0.000099 -0.000221 0.000146 -0.000034 -0.000004 15 C -0.004800 0.007774 -0.001796 -0.000634 -0.000001 16 H 0.001094 -0.003759 -0.000286 0.000034 0.000001 17 H -0.000371 -0.000436 0.001012 0.000252 -0.000010 18 H -0.000563 0.000942 -0.000257 -0.000027 0.000007 19 O 0.045951 -0.031371 0.002775 -0.000161 0.000013 20 O -0.031371 0.521502 -0.004059 0.000457 0.000026 21 O 0.002775 -0.004059 0.062234 0.002041 0.000391 22 O -0.000161 0.000457 0.002041 -0.005537 0.000649 23 H 0.000013 0.000026 0.000391 0.000649 -0.000554 Mulliken charges and spin densities: 1 2 1 C -1.443629 0.002081 2 H 0.289572 -0.000441 3 H 0.246499 -0.000691 4 H 0.287478 0.000790 5 C 1.910153 0.026059 6 C 0.512748 -0.022695 7 H 0.374556 0.007333 8 C -0.303920 0.648222 9 H 0.481850 -0.139152 10 H 0.378650 0.000520 11 C -1.066861 0.011578 12 H 0.279342 0.025626 13 H 0.228654 0.003399 14 H 0.282114 0.007316 15 C -1.296776 -0.003117 16 H 0.281561 0.001272 17 H 0.318374 -0.000392 18 H 0.219676 0.000633 19 O -0.618136 0.034064 20 O -0.579463 0.361729 21 O -0.626930 0.037778 22 O -0.277031 -0.001087 23 H 0.121519 -0.000826 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.620080 0.001739 5 C 1.910153 0.026059 6 C 0.887304 -0.015362 8 C 0.074730 0.648743 11 C -0.276751 0.047919 15 C -0.477165 -0.001604 19 O -0.618136 0.034064 20 O -0.097613 0.222577 21 O -0.626930 0.037778 22 O -0.155512 -0.001913 APT charges: 1 1 C -2.713712 2 H 0.542561 3 H 0.588116 4 H 0.826183 5 C 1.580581 6 C -0.302415 7 H 0.593072 8 C -0.056047 9 H 0.539056 10 H 0.657682 11 C -2.503645 12 H 0.653554 13 H 0.836726 14 H 0.557346 15 C -2.110456 16 H 0.404188 17 H 0.644003 18 H 0.797623 19 O -0.373104 20 O -0.609569 21 O -0.478445 22 O -0.832722 23 H 0.759422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.756851 5 C 1.580581 6 C 0.290658 8 C 0.601634 11 C -0.456018 15 C -0.264642 19 O -0.373104 20 O -0.070513 21 O -0.478445 22 O -0.073300 Electronic spatial extent (au): = 1509.9267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7382 Y= 1.9521 Z= -0.2599 Tot= 3.3728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3159 YY= -67.6594 ZZ= -60.8483 XY= -1.9313 XZ= 1.9876 YZ= 2.2982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6253 YY= -6.7182 ZZ= 0.0929 XY= -1.9313 XZ= 1.9876 YZ= 2.2982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7172 YYY= 22.6711 ZZZ= 0.0645 XYY= 20.2081 XXY= 11.7083 XXZ= 5.0405 XZZ= 2.4010 YZZ= 0.5700 YYZ= 2.8129 XYZ= 4.0426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.0234 YYYY= -690.1585 ZZZZ= -321.0625 XXXY= 38.7026 XXXZ= 7.7684 YYYX= 40.6830 YYYZ= 17.4931 ZZZX= 6.0271 ZZZY= 4.0999 XXYY= -235.2024 XXZZ= -203.0270 YYZZ= -171.8656 XXYZ= 6.0674 YYXZ= 15.3801 ZZXY= 6.4914 N-N= 6.168261758550D+02 E-N=-2.491559446911D+03 KE= 5.336553511743D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.353 5.758 107.744 2.273 -1.041 104.870 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00072 -0.80409 -0.28692 -0.26822 2 H(1) -0.00012 -0.53138 -0.18961 -0.17725 3 H(1) -0.00002 -0.10759 -0.03839 -0.03589 4 H(1) 0.00021 0.93121 0.33228 0.31062 5 C(13) -0.00153 -1.72441 -0.61531 -0.57520 6 C(13) 0.01250 14.04864 5.01291 4.68612 7 H(1) 0.00029 1.27752 0.45585 0.42614 8 C(13) 0.08388 94.29347 33.64625 31.45292 9 H(1) -0.02650 -118.46386 -42.27085 -39.51529 10 H(1) -0.00638 -28.51974 -10.17655 -9.51316 11 C(13) -0.00811 -9.12276 -3.25523 -3.04303 12 H(1) 0.02056 91.87875 32.78462 30.64745 13 H(1) 0.00204 9.13989 3.26134 3.04874 14 H(1) 0.00455 20.33587 7.25634 6.78332 15 C(13) 0.00027 0.30360 0.10833 0.10127 16 H(1) -0.00007 -0.32814 -0.11709 -0.10946 17 H(1) -0.00002 -0.07266 -0.02593 -0.02424 18 H(1) 0.00057 2.54419 0.90783 0.84865 19 O(17) 0.01902 -11.53011 -4.11423 -3.84603 20 O(17) 0.02331 -14.12848 -5.04139 -4.71275 21 O(17) 0.01090 -6.60906 -2.35828 -2.20454 22 O(17) 0.00234 -1.41972 -0.50659 -0.47357 23 H(1) 0.00005 0.22626 0.08073 0.07547 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000979 -0.000522 -0.000458 2 Atom 0.000517 0.000474 -0.000991 3 Atom 0.000181 -0.001203 0.001022 4 Atom 0.001610 -0.000411 -0.001199 5 Atom 0.022934 -0.002427 -0.020506 6 Atom 0.001524 -0.009951 0.008427 7 Atom -0.004012 -0.002975 0.006987 8 Atom -0.024196 0.345449 -0.321253 9 Atom 0.099197 0.004104 -0.103301 10 Atom -0.030418 -0.008041 0.038459 11 Atom 0.021231 -0.012117 -0.009114 12 Atom 0.004891 -0.001054 -0.003837 13 Atom 0.009678 -0.001811 -0.007867 14 Atom -0.003148 -0.002873 0.006021 15 Atom -0.000306 0.000234 0.000072 16 Atom -0.000683 0.000648 0.000035 17 Atom 0.000096 0.001874 -0.001970 18 Atom 0.002313 -0.000138 -0.002175 19 Atom 0.232458 -0.099913 -0.132545 20 Atom 1.028642 -0.353985 -0.674657 21 Atom -0.104513 0.167021 -0.062508 22 Atom 0.003215 0.012883 -0.016097 23 Atom -0.002841 0.005206 -0.002365 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001190 0.002477 -0.001417 2 Atom -0.001866 0.001418 -0.001756 3 Atom -0.000914 0.002599 -0.001858 4 Atom -0.001853 0.001611 -0.001002 5 Atom 0.015256 -0.003219 -0.007934 6 Atom -0.006851 -0.001364 -0.005582 7 Atom -0.000398 0.005295 -0.007059 8 Atom 0.509103 -0.138849 -0.201282 9 Atom 0.152200 -0.043575 -0.039259 10 Atom 0.025437 0.009553 0.020696 11 Atom 0.008711 -0.020642 -0.002820 12 Atom 0.002708 -0.007465 -0.001746 13 Atom -0.008043 -0.000279 -0.000221 14 Atom -0.003460 -0.007750 0.007350 15 Atom -0.003968 -0.004267 0.002123 16 Atom -0.002841 -0.004838 0.005284 17 Atom -0.002655 -0.001412 0.001666 18 Atom -0.002963 -0.002031 0.001462 19 Atom 0.042774 -0.124098 0.012154 20 Atom 0.957551 -0.516198 -0.277684 21 Atom -0.011862 0.006473 -0.090260 22 Atom -0.000823 -0.003551 -0.000357 23 Atom 0.001272 0.001044 0.001850 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.329 -0.117 -0.110 -0.4871 0.3016 0.8196 1 C(13) Bbb -0.0012 -0.158 -0.056 -0.053 0.5011 0.8652 -0.0205 Bcc 0.0036 0.487 0.174 0.162 0.7153 -0.4007 0.5725 Baa -0.0022 -1.162 -0.415 -0.388 -0.1141 0.4915 0.8634 2 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 0.7771 0.5856 -0.2306 Bcc 0.0035 1.861 0.664 0.621 -0.6189 0.6446 -0.4488 Baa -0.0025 -1.324 -0.472 -0.442 -0.4079 0.6460 0.6452 3 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 0.7044 0.6723 -0.2278 Bcc 0.0040 2.142 0.764 0.714 0.5809 -0.3615 0.7293 Baa -0.0020 -1.052 -0.375 -0.351 -0.2815 0.2594 0.9238 4 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.5369 0.8405 -0.0724 Bcc 0.0035 1.856 0.662 0.619 0.7953 -0.4756 0.3759 Baa -0.0236 -3.173 -1.132 -1.058 -0.0641 0.3896 0.9187 5 C(13) Bbb -0.0072 -0.970 -0.346 -0.323 -0.4500 0.8104 -0.3751 Bcc 0.0309 4.143 1.478 1.382 0.8907 0.4375 -0.1234 Baa -0.0145 -1.951 -0.696 -0.651 0.3981 0.8857 0.2389 6 C(13) Bbb 0.0045 0.604 0.216 0.202 0.9134 -0.3586 -0.1926 Bcc 0.0100 1.347 0.480 0.449 0.0849 -0.2949 0.9517 Baa -0.0081 -4.347 -1.551 -1.450 -0.5812 0.6404 0.5021 7 H(1) Bbb -0.0040 -2.132 -0.761 -0.711 0.7591 0.6489 0.0511 Bcc 0.0121 6.479 2.312 2.161 0.2931 -0.4108 0.8633 Baa -0.3816 -51.210 -18.273 -17.082 0.7287 -0.6011 -0.3282 8 C(13) Bbb -0.3760 -50.461 -18.006 -16.832 0.3950 -0.0225 0.9184 Bcc 0.7577 101.670 36.279 33.914 0.5594 0.7989 -0.2210 Baa -0.1173 -62.561 -22.323 -20.868 -0.1864 0.5062 0.8420 9 H(1) Bbb -0.1043 -55.670 -19.864 -18.569 -0.5826 0.6332 -0.5096 Bcc 0.2216 118.231 42.188 39.438 0.7911 0.5856 -0.1769 Baa -0.0472 -25.163 -8.979 -8.393 0.8270 -0.5606 0.0432 10 H(1) Bbb -0.0035 -1.863 -0.665 -0.622 0.5117 0.7185 -0.4710 Bcc 0.0507 27.026 9.644 9.015 0.2330 0.4116 0.8811 Baa -0.0199 -2.668 -0.952 -0.890 0.4747 -0.2233 0.8513 11 C(13) Bbb -0.0136 -1.823 -0.651 -0.608 -0.0680 0.9551 0.2884 Bcc 0.0335 4.492 1.603 1.498 0.8775 0.1948 -0.4382 Baa -0.0081 -4.335 -1.547 -1.446 0.4933 0.0258 0.8695 12 H(1) Bbb -0.0020 -1.055 -0.377 -0.352 -0.2533 0.9605 0.1153 Bcc 0.0101 5.390 1.923 1.798 0.8321 0.2772 -0.4804 Baa -0.0079 -4.226 -1.508 -1.410 0.0802 0.1412 0.9867 13 H(1) Bbb -0.0059 -3.146 -1.123 -1.050 0.4505 0.8779 -0.1622 Bcc 0.0138 7.373 2.631 2.459 0.8892 -0.4575 -0.0068 Baa -0.0079 -4.192 -1.496 -1.398 0.6886 -0.4071 0.6001 14 H(1) Bbb -0.0064 -3.422 -1.221 -1.142 0.5787 0.8072 -0.1164 Bcc 0.0143 7.614 2.717 2.540 -0.4370 0.4275 0.7914 Baa -0.0050 -0.670 -0.239 -0.224 0.7782 0.3909 0.4916 15 C(13) Bbb -0.0020 -0.262 -0.094 -0.088 0.0507 0.7410 -0.6695 Bcc 0.0069 0.933 0.333 0.311 0.6260 -0.5459 -0.5568 Baa -0.0059 -3.134 -1.118 -1.045 0.4929 -0.4080 0.7685 16 H(1) Bbb -0.0029 -1.543 -0.550 -0.515 0.7109 0.6981 -0.0853 Bcc 0.0088 4.676 1.669 1.560 -0.5016 0.5884 0.6342 Baa -0.0027 -1.457 -0.520 -0.486 0.3251 -0.1505 0.9336 17 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.7615 0.6271 -0.1641 Bcc 0.0045 2.410 0.860 0.804 -0.5608 0.7643 0.3184 Baa -0.0030 -1.620 -0.578 -0.540 0.2180 -0.2527 0.9427 18 H(1) Bbb -0.0021 -1.127 -0.402 -0.376 0.5805 0.8100 0.0829 Bcc 0.0051 2.747 0.980 0.916 0.7845 -0.5292 -0.3233 Baa -0.1785 12.916 4.609 4.308 0.3043 -0.3052 0.9024 19 O(17) Bbb -0.0959 6.938 2.476 2.314 -0.0021 0.9471 0.3210 Bcc 0.2744 -19.854 -7.085 -6.623 0.9526 0.0995 -0.2875 Baa -0.8488 61.419 21.916 20.487 -0.3332 0.8607 0.3849 20 O(17) Bbb -0.8163 59.069 21.077 19.703 0.3795 -0.2512 0.8904 Bcc 1.6651 -120.488 -42.993 -40.190 0.8631 0.4427 -0.2430 Baa -0.1055 7.636 2.725 2.547 0.9815 -0.0203 -0.1904 21 O(17) Bbb -0.0933 6.753 2.410 2.253 0.1863 0.3294 0.9256 Bcc 0.1988 -14.388 -5.134 -4.799 -0.0439 0.9440 -0.3271 Baa -0.0167 1.211 0.432 0.404 0.1759 0.0167 0.9843 22 O(17) Bbb 0.0038 -0.274 -0.098 -0.091 0.9809 0.0818 -0.1766 Bcc 0.0130 -0.937 -0.334 -0.313 -0.0835 0.9965 -0.0020 Baa -0.0037 -1.962 -0.700 -0.654 0.7655 0.0243 -0.6430 23 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.6212 -0.2884 0.7286 Bcc 0.0059 3.140 1.120 1.047 0.1678 0.9572 0.2359 --------------------------------------------------------------------------------- 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 0.001117128 0.000066550 0.000872850 2 1 -0.000247243 -0.003560886 0.000756831 3 1 -0.000117237 0.001341880 0.003659190 4 1 0.003890750 0.000433173 -0.000342787 5 6 0.000521738 -0.007272905 -0.000523117 6 6 -0.000497031 0.005977542 -0.000181772 7 1 -0.000550796 -0.000103391 0.003254591 8 6 0.001920626 0.004094514 -0.001966936 9 1 -0.011881986 -0.005245590 0.001605653 10 1 -0.001224230 -0.001493888 -0.003188444 11 6 -0.000266555 -0.000080370 0.000005326 12 1 -0.003447769 -0.002547671 0.001820003 13 1 -0.002645306 0.002581007 -0.002162735 14 1 0.000358512 0.002331574 0.003392845 15 6 0.000429565 -0.000242448 -0.001366305 16 1 -0.001429916 0.000804578 -0.003022915 17 1 0.000077069 -0.003533643 -0.000746846 18 1 0.003523102 0.001131205 -0.001161852 19 8 0.008548586 0.002922975 0.011375650 20 8 0.003990587 0.012826328 -0.012526731 21 8 -0.000619942 -0.002778211 0.015947030 22 8 0.009206905 -0.002468834 -0.015962627 23 1 -0.010656558 -0.005183489 0.000463098 ------------------------------------------------------------------- Cartesian Forces: Max 0.015962627 RMS 0.005039196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017295379 RMS 0.003815281 Search for a saddle point. Step number 1 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22896 0.00164 0.00217 0.00235 0.00260 Eigenvalues --- 0.00515 0.01141 0.01294 0.02352 0.02977 Eigenvalues --- 0.03673 0.04274 0.04367 0.04490 0.04587 Eigenvalues --- 0.04721 0.05565 0.05663 0.05807 0.06996 Eigenvalues --- 0.07628 0.08097 0.09808 0.10532 0.11827 Eigenvalues --- 0.12106 0.12443 0.13230 0.14021 0.14334 Eigenvalues --- 0.14588 0.14725 0.15413 0.16855 0.17104 Eigenvalues --- 0.18359 0.19600 0.21354 0.22353 0.22905 Eigenvalues --- 0.24954 0.26247 0.27391 0.28085 0.28943 Eigenvalues --- 0.30200 0.31297 0.31649 0.32723 0.32927 Eigenvalues --- 0.33113 0.33202 0.33399 0.33561 0.33810 Eigenvalues --- 0.33903 0.34050 0.34356 0.40250 0.46416 Eigenvalues --- 0.48839 0.60164 1.09768 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.92245 -0.16461 -0.11668 -0.11448 -0.08989 A18 D29 D34 D46 D17 1 0.08954 -0.07902 0.06244 0.05618 0.05522 RFO step: Lambda0=3.845226422D-04 Lambda=-4.76082046D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03361550 RMS(Int)= 0.00116528 Iteration 2 RMS(Cart)= 0.00118923 RMS(Int)= 0.00002731 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00002729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06796 -0.00361 0.00000 -0.01084 -0.01084 2.05712 R2 2.07058 -0.00383 0.00000 -0.01104 -0.01104 2.05954 R3 2.06850 -0.00388 0.00000 -0.01089 -0.01089 2.05761 R4 2.88808 -0.00693 0.00000 -0.02053 -0.02053 2.86755 R5 2.96858 -0.00835 0.00000 -0.02081 -0.02081 2.94776 R6 2.89183 -0.00701 0.00000 -0.01834 -0.01834 2.87350 R7 2.74489 -0.01051 0.00000 -0.03363 -0.03363 2.71126 R8 2.07432 -0.00318 0.00000 -0.00934 -0.00934 2.06498 R9 2.85868 -0.00723 0.00000 -0.01606 -0.01606 2.84263 R10 2.73294 -0.01064 0.00000 -0.03233 -0.03233 2.70060 R11 2.06296 -0.00369 0.00000 -0.00972 -0.00972 2.05324 R12 2.85169 -0.00707 0.00000 -0.01560 -0.01560 2.83608 R13 2.19324 -0.01309 0.00000 0.02185 0.02185 2.21509 R14 2.08399 -0.00453 0.00000 -0.01395 -0.01395 2.07004 R15 2.06953 -0.00425 0.00000 -0.01249 -0.01249 2.05704 R16 2.07249 -0.00405 0.00000 -0.01167 -0.01167 2.06083 R17 2.06263 -0.00331 0.00000 -0.00980 -0.00980 2.05283 R18 2.06528 -0.00356 0.00000 -0.01064 -0.01064 2.05464 R19 2.07001 -0.00385 0.00000 -0.01088 -0.01088 2.05913 R20 2.68897 -0.01545 0.00000 -0.06838 -0.06838 2.62060 R21 2.76476 -0.01730 0.00000 -0.07126 -0.07126 2.69350 R22 1.84061 -0.01185 0.00000 -0.02410 -0.02410 1.81651 A1 1.89572 0.00063 0.00000 0.00230 0.00229 1.89802 A2 1.89945 0.00052 0.00000 0.00126 0.00126 1.90071 A3 1.91364 -0.00047 0.00000 -0.00206 -0.00207 1.91158 A4 1.89276 0.00076 0.00000 0.00372 0.00372 1.89648 A5 1.93545 -0.00076 0.00000 -0.00384 -0.00385 1.93160 A6 1.92612 -0.00062 0.00000 -0.00118 -0.00118 1.92494 A7 1.92429 -0.00024 0.00000 -0.00238 -0.00242 1.92186 A8 1.94551 0.00049 0.00000 -0.00161 -0.00167 1.94384 A9 1.80969 0.00002 0.00000 0.01044 0.01043 1.82012 A10 2.01007 -0.00072 0.00000 -0.00875 -0.00876 2.00131 A11 1.81537 0.00043 0.00000 -0.00020 -0.00018 1.81519 A12 1.94437 0.00009 0.00000 0.00473 0.00472 1.94908 A13 1.84888 -0.00004 0.00000 -0.00354 -0.00365 1.84523 A14 1.99166 -0.00141 0.00000 -0.01669 -0.01673 1.97492 A15 1.96997 0.00146 0.00000 0.00602 0.00602 1.97600 A16 1.90338 0.00078 0.00000 -0.00140 -0.00152 1.90186 A17 1.74044 0.00042 0.00000 0.01487 0.01486 1.75530 A18 1.98538 -0.00089 0.00000 0.00416 0.00417 1.98955 A19 1.98320 0.00015 0.00000 -0.00444 -0.00453 1.97866 A20 2.06128 -0.00104 0.00000 -0.01030 -0.01038 2.05090 A21 2.01671 0.00089 0.00000 -0.00005 -0.00017 2.01654 A22 1.92805 -0.00126 0.00000 -0.00429 -0.00430 1.92375 A23 1.94824 -0.00023 0.00000 0.00086 0.00086 1.94910 A24 1.94846 -0.00087 0.00000 -0.00757 -0.00759 1.94088 A25 1.87473 0.00087 0.00000 0.00571 0.00571 1.88045 A26 1.87036 0.00093 0.00000 0.00348 0.00345 1.87381 A27 1.89068 0.00070 0.00000 0.00251 0.00251 1.89319 A28 1.96262 -0.00107 0.00000 -0.00244 -0.00244 1.96017 A29 1.92247 -0.00062 0.00000 -0.00428 -0.00428 1.91819 A30 1.89536 -0.00030 0.00000 0.00068 0.00068 1.89604 A31 1.89084 0.00081 0.00000 0.00194 0.00193 1.89277 A32 1.88841 0.00075 0.00000 0.00382 0.00382 1.89223 A33 1.90315 0.00048 0.00000 0.00047 0.00047 1.90363 A34 1.91366 -0.00156 0.00000 0.00393 0.00393 1.91758 A35 1.75537 -0.00018 0.00000 0.00993 0.00993 1.76530 A36 1.92031 -0.00346 0.00000 0.00653 0.00653 1.92684 A37 1.73697 -0.00054 0.00000 0.02179 0.02179 1.75876 D1 -1.04094 0.00037 0.00000 0.00670 0.00670 -1.03423 D2 1.21429 -0.00040 0.00000 -0.00821 -0.00822 1.20607 D3 -2.97520 -0.00003 0.00000 0.00280 0.00280 -2.97240 D4 1.05239 0.00036 0.00000 0.00580 0.00580 1.05820 D5 -2.97557 -0.00041 0.00000 -0.00911 -0.00912 -2.98468 D6 -0.88187 -0.00004 0.00000 0.00190 0.00190 -0.87997 D7 -3.13302 0.00041 0.00000 0.00718 0.00718 -3.12584 D8 -0.87780 -0.00036 0.00000 -0.00773 -0.00774 -0.88553 D9 1.21590 0.00001 0.00000 0.00328 0.00328 1.21918 D10 -0.77369 -0.00060 0.00000 -0.02564 -0.02560 -0.79929 D11 -2.86782 -0.00072 0.00000 -0.01167 -0.01169 -2.87951 D12 1.11333 0.00051 0.00000 -0.00750 -0.00749 1.10584 D13 -2.99354 -0.00048 0.00000 -0.01418 -0.01416 -3.00771 D14 1.19551 -0.00059 0.00000 -0.00022 -0.00025 1.19526 D15 -1.10653 0.00064 0.00000 0.00396 0.00395 -1.10257 D16 1.15687 -0.00047 0.00000 -0.01480 -0.01478 1.14209 D17 -0.93727 -0.00058 0.00000 -0.00083 -0.00086 -0.93813 D18 3.04388 0.00065 0.00000 0.00334 0.00334 3.04722 D19 -3.10729 0.00041 0.00000 0.01867 0.01866 -3.08863 D20 -0.99641 0.00030 0.00000 0.01650 0.01649 -0.97992 D21 1.08664 0.00034 0.00000 0.01496 0.01495 1.10160 D22 -0.89821 -0.00010 0.00000 0.00662 0.00663 -0.89159 D23 1.21267 -0.00021 0.00000 0.00445 0.00446 1.21713 D24 -2.98747 -0.00017 0.00000 0.00291 0.00292 -2.98455 D25 1.16363 0.00003 0.00000 0.00378 0.00378 1.16741 D26 -3.00867 -0.00009 0.00000 0.00161 0.00161 -3.00706 D27 -0.92562 -0.00005 0.00000 0.00007 0.00007 -0.92555 D28 -3.06006 -0.00006 0.00000 0.00602 0.00600 -3.05406 D29 1.21004 0.00003 0.00000 0.00464 0.00463 1.21468 D30 -0.96558 0.00058 0.00000 0.01270 0.01272 -0.95286 D31 -1.41025 0.00000 0.00000 -0.01715 -0.01711 -1.42736 D32 2.42753 -0.00037 0.00000 0.00257 0.00256 2.43009 D33 2.80967 0.00040 0.00000 -0.00114 -0.00113 2.80854 D34 0.36426 0.00003 0.00000 0.01858 0.01854 0.38280 D35 0.88433 -0.00011 0.00000 -0.02059 -0.02056 0.86377 D36 -1.56108 -0.00048 0.00000 -0.00087 -0.00089 -1.56197 D37 1.30745 -0.00062 0.00000 0.00573 0.00570 1.31314 D38 -3.02106 0.00008 0.00000 0.01162 0.01163 -3.00943 D39 -0.99768 0.00087 0.00000 0.02019 0.02022 -0.97746 D40 1.14241 -0.00010 0.00000 -0.02048 -0.02047 1.12193 D41 -3.05603 0.00000 0.00000 -0.01559 -0.01559 -3.07162 D42 -0.93699 0.00013 0.00000 -0.01710 -0.01711 -0.95410 D43 -1.29001 -0.00018 0.00000 0.00141 0.00142 -1.28859 D44 0.79474 -0.00008 0.00000 0.00630 0.00630 0.80104 D45 2.91378 0.00005 0.00000 0.00479 0.00478 2.91856 D46 -0.92420 0.00039 0.00000 0.01378 0.01378 -0.91042 D47 2.19356 -0.00089 0.00000 -0.11823 -0.11823 2.07533 Item Value Threshold Converged? Maximum Force 0.017295 0.000450 NO RMS Force 0.003815 0.000300 NO Maximum Displacement 0.216773 0.001800 NO RMS Displacement 0.033562 0.001200 NO Predicted change in Energy=-2.272947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983010 0.548164 -1.220573 2 1 0 -1.814197 1.619441 -1.314773 3 1 0 -1.784985 0.076391 -2.182869 4 1 0 -3.025468 0.377200 -0.956711 5 6 0 -1.069411 -0.016915 -0.148819 6 6 0 0.421987 0.250369 -0.519687 7 1 0 0.517782 -0.019232 -1.574303 8 6 0 1.388664 -0.574206 0.285541 9 1 0 0.552448 -1.577776 0.617226 10 1 0 1.597999 -0.156917 1.266659 11 6 0 2.568893 -1.158206 -0.434443 12 1 0 3.218214 -0.358845 -0.807736 13 1 0 3.165385 -1.791977 0.219356 14 1 0 2.253134 -1.749396 -1.294717 15 6 0 -1.475168 0.464253 1.235388 16 1 0 -0.799415 0.111210 2.009204 17 1 0 -1.488824 1.551153 1.260194 18 1 0 -2.474954 0.090557 1.454707 19 8 0 -1.209723 -1.438942 -0.277730 20 8 0 -0.502594 -2.075703 0.731034 21 8 0 0.748617 1.640588 -0.573755 22 8 0 0.857397 2.176936 0.742334 23 1 0 1.774237 2.465749 0.743381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088579 0.000000 3 H 1.089861 1.770719 0.000000 4 H 1.088840 1.771594 1.769957 0.000000 5 C 1.517443 2.142852 2.158266 2.152713 0.000000 6 C 2.522683 2.739897 2.768965 3.477358 1.559888 7 H 2.588633 2.861945 2.383743 3.618452 2.133353 8 C 3.859570 4.198977 4.072883 4.683260 2.557612 9 H 3.784927 4.422197 4.005046 4.370434 2.377717 10 H 4.416683 4.632744 4.837174 5.158013 3.022955 11 C 4.924380 5.263248 4.851544 5.824699 3.823792 12 H 5.295831 5.431009 5.206959 6.288682 4.351416 13 H 5.835720 6.227966 5.810993 6.664467 4.606506 14 H 4.819667 5.281349 4.519814 5.700903 3.918403 15 C 2.509320 2.820056 3.454114 2.686318 1.520588 16 H 3.467461 3.788583 4.306511 3.717891 2.178619 17 H 2.721105 2.596340 3.757302 2.941786 2.149433 18 H 2.758358 3.231734 3.702461 2.490014 2.135040 19 O 2.331419 3.285506 2.501342 2.656373 1.434735 20 O 3.589579 4.422636 3.842768 3.902577 2.309552 21 O 3.012233 2.667878 3.384539 3.998315 2.496621 22 O 3.817566 3.417588 4.466686 4.604611 3.052823 23 H 4.653080 4.222451 5.190379 5.503591 3.878915 6 7 8 9 10 6 C 0.000000 7 H 1.092738 0.000000 8 C 1.504254 2.127311 0.000000 9 H 2.156781 2.689436 1.347748 0.000000 10 H 2.177135 3.042514 1.086528 1.879835 0.000000 11 C 2.569155 2.608372 1.500791 2.312596 2.199764 12 H 2.876283 2.827596 2.142169 3.259236 2.639884 13 H 3.499085 3.656452 2.155013 2.651720 2.495388 14 H 2.820076 2.466391 2.150719 2.564627 3.086395 15 C 2.593304 3.478501 3.190947 2.943337 3.135472 16 H 2.811846 3.820151 2.868537 2.572510 2.524056 17 H 2.917398 3.811424 3.707700 3.790830 3.527892 18 H 3.509421 4.259510 4.091015 3.556666 4.084795 19 O 2.361099 2.584754 2.795829 1.981280 3.451381 20 O 2.798171 3.253432 2.455568 1.172176 2.895017 21 O 1.429098 1.951765 2.460358 3.437264 2.709169 22 O 2.343915 3.210187 2.838959 3.769152 2.504052 23 H 2.886491 3.622909 3.098324 4.225965 2.680160 11 12 13 14 15 11 C 0.000000 12 H 1.095419 0.000000 13 H 1.088541 1.763966 0.000000 14 H 1.090542 1.761295 1.768172 0.000000 15 C 4.666384 5.184561 5.259052 5.020150 0.000000 16 H 4.350670 4.929244 4.748191 4.867834 1.086312 17 H 5.165026 5.484581 5.824219 5.605662 1.087269 18 H 5.528896 6.142701 6.073174 5.770578 1.089643 19 O 3.792270 4.588479 4.417386 3.622433 2.445840 20 O 3.410890 4.377194 3.714348 3.435721 2.766161 21 O 3.341566 3.186124 4.272271 3.778274 3.098707 22 O 3.929019 3.795571 4.620886 4.638291 2.935514 23 H 3.892531 3.531198 4.509781 4.706446 3.847947 16 17 18 19 20 16 H 0.000000 17 H 1.763444 0.000000 18 H 1.765028 1.773028 0.000000 19 O 2.793097 3.373985 2.634676 0.000000 20 O 2.550374 3.795621 3.017712 1.386759 0.000000 21 O 3.377437 2.894393 4.112015 3.661453 4.132653 22 O 2.935509 2.482849 3.995625 4.288133 4.464822 23 H 3.710775 3.427996 4.919670 5.019292 5.080246 21 22 23 21 O 0.000000 22 O 1.425339 0.000000 23 H 1.862158 0.961254 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 -1.984599 0.559706 -1.205993 2 1 0 -1.811502 1.630602 -1.296673 3 1 0 -1.792243 0.090835 -2.170854 4 1 0 -3.026788 0.392219 -0.938858 5 6 0 -1.069432 -0.013484 -0.139901 6 6 0 0.421704 0.248800 -0.515363 7 1 0 0.512362 -0.017101 -1.571372 8 6 0 1.387823 -0.583072 0.283000 9 1 0 0.548521 -1.584306 0.613948 10 1 0 1.602654 -0.170517 1.264932 11 6 0 2.562794 -1.169353 -0.443699 12 1 0 3.214162 -0.371356 -0.816340 13 1 0 3.158989 -1.808237 0.205377 14 1 0 2.241241 -1.755819 -1.305061 15 6 0 -1.467888 0.464035 1.247686 16 1 0 -0.790764 0.105066 2.017568 17 1 0 -1.476741 1.550879 1.276761 18 1 0 -2.468451 0.093808 1.469332 19 8 0 -1.216388 -1.434378 -0.273796 20 8 0 -0.508233 -2.078112 0.729810 21 8 0 0.754150 1.637797 -0.565271 22 8 0 0.870204 2.168538 0.752468 23 1 0 1.788284 2.453383 0.751169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4372429 1.2891971 0.8949201 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 623.8157034415 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 = 623.7996654159 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.45D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001402 -0.001767 0.001656 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.134715065 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039183 0.000193654 -0.000045764 2 1 0.000007224 -0.000002505 -0.000000543 3 1 0.000011327 0.000001752 -0.000009293 4 1 -0.000016609 0.000013184 0.000004782 5 6 -0.000230150 0.000313031 -0.000087180 6 6 0.000446577 -0.000037846 -0.000241453 7 1 0.000030055 -0.000187010 0.000031798 8 6 0.000062443 0.000014090 0.000014825 9 1 0.000286225 -0.000065842 0.000073613 10 1 0.000107608 0.000070656 -0.000033373 11 6 0.000229685 0.000207845 -0.000059875 12 1 0.000031970 -0.000018598 -0.000068339 13 1 0.000015531 -0.000009809 0.000022538 14 1 -0.000018165 -0.000042471 0.000016205 15 6 0.000035666 -0.000002287 0.000145578 16 1 0.000053367 0.000060117 -0.000028053 17 1 -0.000081496 -0.000032042 -0.000028977 18 1 -0.000008833 -0.000034408 0.000020266 19 8 -0.000418246 0.000114124 -0.000833503 20 8 -0.000311085 -0.001088385 0.000991549 21 8 -0.000608548 -0.000307685 -0.001417506 22 8 -0.000113886 0.000906328 0.001295550 23 1 0.000528521 -0.000065893 0.000237155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417506 RMS 0.000365806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986213 RMS 0.000405552 Search for a saddle point. Step number 2 out of a maximum of 116 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 --- -0.22756 0.00118 0.00181 0.00222 0.00258 Eigenvalues --- 0.00285 0.01140 0.01277 0.02302 0.02978 Eigenvalues --- 0.03662 0.04274 0.04367 0.04490 0.04587 Eigenvalues --- 0.04720 0.05564 0.05663 0.05810 0.06996 Eigenvalues --- 0.07628 0.08105 0.09806 0.10530 0.11826 Eigenvalues --- 0.12106 0.12442 0.13230 0.14022 0.14336 Eigenvalues --- 0.14586 0.14726 0.15413 0.16928 0.17201 Eigenvalues --- 0.18366 0.19601 0.21480 0.22373 0.22912 Eigenvalues --- 0.25037 0.26342 0.27558 0.28162 0.29023 Eigenvalues --- 0.30199 0.31330 0.31658 0.32718 0.32924 Eigenvalues --- 0.33109 0.33202 0.33400 0.33560 0.33811 Eigenvalues --- 0.33913 0.34072 0.34371 0.40577 0.46509 Eigenvalues --- 0.48911 0.60185 1.10457 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.92413 -0.15996 -0.11519 -0.11350 -0.08962 A18 D29 D34 D46 D17 1 0.08913 -0.07824 0.06170 0.05563 0.05487 RFO step: Lambda0=2.990011659D-06 Lambda=-2.44952282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03749497 RMS(Int)= 0.01091245 Iteration 2 RMS(Cart)= 0.01801249 RMS(Int)= 0.00100200 Iteration 3 RMS(Cart)= 0.00098629 RMS(Int)= 0.00000323 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000304 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 0.00000 0.00000 -0.00047 -0.00047 2.05664 R2 2.05954 0.00001 0.00000 -0.00011 -0.00011 2.05943 R3 2.05761 0.00002 0.00000 -0.00004 -0.00004 2.05757 R4 2.86755 0.00013 0.00000 -0.00009 -0.00009 2.86746 R5 2.94776 0.00082 0.00000 -0.00007 -0.00007 2.94769 R6 2.87350 0.00010 0.00000 0.00080 0.00080 2.87430 R7 2.71126 0.00105 0.00000 0.00174 0.00174 2.71300 R8 2.06498 0.00002 0.00000 0.00001 0.00001 2.06498 R9 2.84263 0.00009 0.00000 -0.00052 -0.00052 2.84211 R10 2.70060 0.00047 0.00000 0.00580 0.00580 2.70641 R11 2.05324 0.00002 0.00000 0.00062 0.00062 2.05386 R12 2.83608 0.00019 0.00000 0.00145 0.00145 2.83753 R13 2.21509 0.00022 0.00000 0.00381 0.00381 2.21890 R14 2.07004 0.00003 0.00000 -0.00007 -0.00007 2.06997 R15 2.05704 0.00003 0.00000 -0.00034 -0.00034 2.05671 R16 2.06083 0.00002 0.00000 0.00011 0.00011 2.06093 R17 2.05283 -0.00001 0.00000 -0.00056 -0.00056 2.05227 R18 2.05464 -0.00003 0.00000 0.00004 0.00004 2.05468 R19 2.05913 0.00002 0.00000 -0.00010 -0.00010 2.05903 R20 2.62060 0.00129 0.00000 0.00586 0.00586 2.62645 R21 2.69350 0.00176 0.00000 0.00125 0.00125 2.69475 R22 1.81651 0.00048 0.00000 0.00259 0.00259 1.81909 A1 1.89802 0.00000 0.00000 -0.00002 -0.00002 1.89800 A2 1.90071 0.00000 0.00000 0.00035 0.00035 1.90105 A3 1.91158 -0.00001 0.00000 -0.00093 -0.00093 1.91064 A4 1.89648 0.00000 0.00000 0.00057 0.00057 1.89705 A5 1.93160 0.00000 0.00000 -0.00013 -0.00013 1.93148 A6 1.92494 0.00001 0.00000 0.00018 0.00018 1.92512 A7 1.92186 -0.00050 0.00000 0.00061 0.00061 1.92247 A8 1.94384 0.00027 0.00000 -0.00037 -0.00037 1.94347 A9 1.82012 -0.00022 0.00000 0.00343 0.00343 1.82355 A10 2.00131 0.00001 0.00000 -0.00334 -0.00334 1.99797 A11 1.81519 0.00069 0.00000 -0.00090 -0.00090 1.81429 A12 1.94908 -0.00026 0.00000 0.00120 0.00120 1.95028 A13 1.84523 -0.00026 0.00000 0.00089 0.00089 1.84612 A14 1.97492 0.00111 0.00000 -0.00251 -0.00251 1.97242 A15 1.97600 -0.00051 0.00000 -0.00414 -0.00413 1.97187 A16 1.90186 -0.00025 0.00000 -0.00280 -0.00281 1.89905 A17 1.75530 0.00023 0.00000 0.00433 0.00433 1.75963 A18 1.98955 -0.00043 0.00000 0.00474 0.00474 1.99429 A19 1.97866 0.00004 0.00000 0.00024 0.00023 1.97889 A20 2.05090 -0.00011 0.00000 -0.00234 -0.00235 2.04855 A21 2.01654 -0.00004 0.00000 -0.00243 -0.00243 2.01411 A22 1.92375 0.00010 0.00000 0.00132 0.00132 1.92507 A23 1.94910 -0.00002 0.00000 0.00070 0.00070 1.94980 A24 1.94088 -0.00004 0.00000 -0.00171 -0.00171 1.93916 A25 1.88045 -0.00002 0.00000 0.00234 0.00234 1.88278 A26 1.87381 -0.00002 0.00000 -0.00217 -0.00217 1.87164 A27 1.89319 0.00000 0.00000 -0.00049 -0.00049 1.89269 A28 1.96017 -0.00002 0.00000 0.00386 0.00386 1.96403 A29 1.91819 -0.00001 0.00000 -0.00151 -0.00151 1.91668 A30 1.89604 0.00001 0.00000 -0.00082 -0.00082 1.89522 A31 1.89277 0.00001 0.00000 -0.00070 -0.00070 1.89208 A32 1.89223 0.00002 0.00000 0.00094 0.00093 1.89317 A33 1.90363 -0.00001 0.00000 -0.00188 -0.00188 1.90175 A34 1.91758 0.00199 0.00000 -0.00079 -0.00079 1.91679 A35 1.76530 0.00042 0.00000 -0.00155 -0.00155 1.76375 A36 1.92684 0.00048 0.00000 0.01209 0.01209 1.93893 A37 1.75876 0.00026 0.00000 0.01437 0.01437 1.77313 D1 -1.03423 0.00022 0.00000 0.01142 0.01142 -1.02281 D2 1.20607 0.00005 0.00000 0.00719 0.00719 1.21326 D3 -2.97240 -0.00025 0.00000 0.01051 0.01051 -2.96189 D4 1.05820 0.00021 0.00000 0.01072 0.01072 1.06892 D5 -2.98468 0.00004 0.00000 0.00650 0.00650 -2.97819 D6 -0.87997 -0.00026 0.00000 0.00982 0.00981 -0.87015 D7 -3.12584 0.00022 0.00000 0.01147 0.01147 -3.11437 D8 -0.88553 0.00005 0.00000 0.00724 0.00724 -0.87829 D9 1.21918 -0.00025 0.00000 0.01056 0.01056 1.22974 D10 -0.79929 0.00001 0.00000 -0.02121 -0.02121 -0.82050 D11 -2.87951 -0.00014 0.00000 -0.01695 -0.01695 -2.89645 D12 1.10584 -0.00009 0.00000 -0.01747 -0.01748 1.08837 D13 -3.00771 0.00006 0.00000 -0.01857 -0.01857 -3.02628 D14 1.19526 -0.00009 0.00000 -0.01431 -0.01431 1.18096 D15 -1.10257 -0.00005 0.00000 -0.01483 -0.01484 -1.11741 D16 1.14209 -0.00011 0.00000 -0.01748 -0.01749 1.12460 D17 -0.93813 -0.00026 0.00000 -0.01322 -0.01322 -0.95135 D18 3.04722 -0.00022 0.00000 -0.01375 -0.01375 3.03347 D19 -3.08863 0.00011 0.00000 0.05540 0.05540 -3.03323 D20 -0.97992 0.00011 0.00000 0.05604 0.05603 -0.92388 D21 1.10160 0.00009 0.00000 0.05237 0.05237 1.15396 D22 -0.89159 -0.00034 0.00000 0.05321 0.05321 -0.83838 D23 1.21713 -0.00034 0.00000 0.05384 0.05384 1.27097 D24 -2.98455 -0.00036 0.00000 0.05017 0.05017 -2.93437 D25 1.16741 0.00038 0.00000 0.05059 0.05059 1.21801 D26 -3.00706 0.00038 0.00000 0.05123 0.05123 -2.95583 D27 -0.92555 0.00036 0.00000 0.04756 0.04756 -0.87799 D28 -3.05406 0.00044 0.00000 0.01130 0.01130 -3.04276 D29 1.21468 0.00081 0.00000 0.00962 0.00962 1.22430 D30 -0.95286 0.00049 0.00000 0.01359 0.01359 -0.93926 D31 -1.42736 0.00003 0.00000 0.00723 0.00724 -1.42012 D32 2.43009 0.00018 0.00000 0.01397 0.01397 2.44406 D33 2.80854 -0.00015 0.00000 0.00949 0.00949 2.81803 D34 0.38280 -0.00001 0.00000 0.01623 0.01622 0.39903 D35 0.86377 -0.00004 0.00000 0.00334 0.00334 0.86710 D36 -1.56197 0.00010 0.00000 0.01007 0.01007 -1.55190 D37 1.31314 0.00044 0.00000 0.01453 0.01453 1.32767 D38 -3.00943 0.00007 0.00000 0.01633 0.01632 -2.99311 D39 -0.97746 -0.00028 0.00000 0.01763 0.01764 -0.95983 D40 1.12193 -0.00010 0.00000 -0.04624 -0.04624 1.07569 D41 -3.07162 -0.00006 0.00000 -0.04196 -0.04195 -3.11358 D42 -0.95410 -0.00011 0.00000 -0.04330 -0.04330 -0.99740 D43 -1.28859 0.00002 0.00000 -0.04043 -0.04043 -1.32902 D44 0.80104 0.00006 0.00000 -0.03615 -0.03615 0.76489 D45 2.91856 0.00001 0.00000 -0.03749 -0.03749 2.88107 D46 -0.91042 -0.00017 0.00000 0.00198 0.00198 -0.90845 D47 2.07533 -0.00051 0.00000 -0.30462 -0.30462 1.77071 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.409323 0.001800 NO RMS Displacement 0.051098 0.001200 NO Predicted change in Energy=-1.373183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990688 0.556211 -1.221329 2 1 0 -1.812741 1.625508 -1.318287 3 1 0 -1.803843 0.081312 -2.184257 4 1 0 -3.032482 0.394902 -0.948977 5 6 0 -1.073501 -0.014621 -0.155774 6 6 0 0.416918 0.253182 -0.530030 7 1 0 0.515319 -0.031925 -1.580324 8 6 0 1.383337 -0.560622 0.285882 9 1 0 0.545007 -1.573438 0.622886 10 1 0 1.585231 -0.135701 1.265644 11 6 0 2.574831 -1.134527 -0.425209 12 1 0 3.195633 -0.330945 -0.835970 13 1 0 3.195689 -1.727722 0.243511 14 1 0 2.267631 -1.764747 -1.260588 15 6 0 -1.470772 0.465145 1.231842 16 1 0 -0.764651 0.156230 1.996952 17 1 0 -1.535241 1.550474 1.242193 18 1 0 -2.448107 0.050067 1.476253 19 8 0 -1.212972 -1.437475 -0.286703 20 8 0 -0.511159 -2.075350 0.729309 21 8 0 0.734066 1.648077 -0.599261 22 8 0 0.861507 2.210716 0.704836 23 1 0 1.817995 2.249144 0.806311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088329 0.000000 3 H 1.089804 1.770459 0.000000 4 H 1.088821 1.771595 1.770257 0.000000 5 C 1.517395 2.141946 2.158089 2.152785 0.000000 6 C 2.523151 2.734229 2.774489 3.477637 1.559851 7 H 2.599010 2.869775 2.399181 3.628728 2.134008 8 C 3.860447 4.191353 4.083110 4.683733 2.555236 9 H 3.790288 4.422712 4.016883 4.375333 2.378191 10 H 4.410326 4.617875 4.840943 5.148723 3.017274 11 C 4.933191 5.259864 4.872915 5.835704 3.825848 12 H 5.275744 5.398532 5.194477 6.271287 4.334540 13 H 5.853257 6.226374 5.844825 6.687127 4.617373 14 H 4.849914 5.305336 4.564866 5.731700 3.930232 15 C 2.509314 2.822507 3.453694 2.683252 1.521012 16 H 3.467057 3.774663 4.309065 3.725387 2.181469 17 H 2.695353 2.576566 3.737800 2.894529 2.148729 18 H 2.782510 3.270345 3.716906 2.518361 2.134768 19 O 2.335199 3.287210 2.501311 2.665863 1.435656 20 O 3.594317 4.425282 3.848518 3.908434 2.312187 21 O 3.000571 2.646457 3.377566 3.984926 2.495705 22 O 3.818706 3.403983 4.470494 4.603849 3.071975 23 H 4.635020 4.252656 5.173075 5.481457 3.796181 6 7 8 9 10 6 C 0.000000 7 H 1.092743 0.000000 8 C 1.503980 2.125018 0.000000 9 H 2.163830 2.689103 1.357263 0.000000 10 H 2.177298 3.042205 1.086854 1.887403 0.000000 11 C 2.567744 2.606073 1.501558 2.326227 2.199078 12 H 2.855881 2.797778 2.143763 3.270759 2.654862 13 H 3.499130 3.658755 2.156047 2.682134 2.484524 14 H 2.833882 2.485055 2.150223 2.559591 3.082419 15 C 2.590849 3.478493 3.176945 2.930873 3.114693 16 H 2.791262 3.804028 2.838219 2.568075 2.478302 17 H 2.938481 3.830847 3.726843 3.803919 3.546982 18 H 3.503540 4.258083 4.058311 3.510375 4.043102 19 O 2.360947 2.576046 2.799561 1.984018 3.454610 20 O 2.805231 3.250176 2.465795 1.174193 2.905984 21 O 1.432169 1.957739 2.466452 3.450731 2.717391 22 O 2.356798 3.220442 2.850990 3.798251 2.518721 23 H 2.780772 3.549123 2.890426 4.033147 2.439806 11 12 13 14 15 11 C 0.000000 12 H 1.095382 0.000000 13 H 1.088362 1.765295 0.000000 14 H 1.090600 1.759907 1.767760 0.000000 15 C 4.655285 5.165747 5.249888 5.016003 0.000000 16 H 4.322622 4.893530 4.723148 4.847314 1.086014 17 H 5.184800 5.499061 5.841715 5.631735 1.087291 18 H 5.499884 6.110920 6.044222 5.746480 1.089591 19 O 3.802422 4.578417 4.449906 3.629071 2.447939 20 O 3.426573 4.385585 3.754673 3.431886 2.761796 21 O 3.340897 3.167313 4.262144 3.799544 3.100577 22 O 3.924682 3.779189 4.601361 4.652352 2.960453 23 H 3.679493 3.354375 4.246205 4.537132 3.765597 16 17 18 19 20 16 H 0.000000 17 H 1.762778 0.000000 18 H 1.765338 1.771815 0.000000 19 O 2.820632 3.371827 2.616553 0.000000 20 O 2.578978 3.802420 2.971042 1.389858 0.000000 21 O 3.348445 2.924079 4.121604 3.661868 4.144827 22 O 2.921450 2.543438 4.027038 4.312298 4.500575 23 H 3.531003 3.452872 4.846069 4.896182 4.912448 21 22 23 21 O 0.000000 22 O 1.425999 0.000000 23 H 1.873984 0.962623 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 -1.983291 0.605010 -1.188548 2 1 0 -1.784754 1.671937 -1.270466 3 1 0 -1.811573 0.141209 -2.159667 4 1 0 -3.026456 0.460169 -0.912216 5 6 0 -1.071342 0.000056 -0.137421 6 6 0 0.421864 0.244053 -0.516813 7 1 0 0.508405 -0.026941 -1.571876 8 6 0 1.376747 -0.600974 0.280735 9 1 0 0.520502 -1.602054 0.607607 10 1 0 1.592793 -0.195063 1.265526 11 6 0 2.552421 -1.187403 -0.446292 12 1 0 3.186602 -0.390077 -0.848721 13 1 0 3.165323 -1.802833 0.209549 14 1 0 2.227871 -1.798665 -1.289164 15 6 0 -1.450843 0.466418 1.259706 16 1 0 -0.746492 0.132032 2.015684 17 1 0 -1.493721 1.552525 1.286824 18 1 0 -2.434759 0.067040 1.503873 19 8 0 -1.239763 -1.417614 -0.288930 20 8 0 -0.544762 -2.084587 0.712982 21 8 0 0.766191 1.633309 -0.566958 22 8 0 0.912440 2.173433 0.744662 23 1 0 1.870083 2.191432 0.840784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4389766 1.2852411 0.8923779 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 623.4282664622 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 = 623.4120756491 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.45D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.003415 -0.001624 0.006909 Ang= -0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.134479132 A.U. after 15 cycles NFock= 15 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033539 -0.000411304 -0.000058220 2 1 0.000002798 0.000060194 -0.000003141 3 1 -0.000023241 -0.000019563 -0.000068084 4 1 -0.000043038 -0.000033932 -0.000000304 5 6 0.000343156 0.000155709 0.000264177 6 6 -0.001361854 -0.000039698 0.000180961 7 1 0.000024293 0.000395394 -0.000089783 8 6 0.000066495 0.000153050 -0.000157207 9 1 -0.000176176 0.000347072 -0.000224285 10 1 -0.000100438 -0.000447439 0.000368533 11 6 -0.000283569 -0.000311682 0.000036930 12 1 0.000040209 0.000071598 0.000104883 13 1 0.000028293 -0.000072284 0.000013067 14 1 0.000011318 0.000028731 -0.000070232 15 6 -0.000427098 -0.000015926 -0.000080334 16 1 -0.000078124 -0.000140649 0.000108444 17 1 0.000365225 0.000096473 0.000021299 18 1 -0.000069064 -0.000038655 0.000013433 19 8 0.000413063 -0.000329282 0.000894016 20 8 0.000394555 0.001193079 -0.000981864 21 8 0.001514387 -0.000124968 0.000749906 22 8 -0.000520815 -0.001561151 -0.000523498 23 1 -0.000086839 0.001045233 -0.000498699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561151 RMS 0.000457803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003244130 RMS 0.000581186 Search for a saddle point. Step number 3 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.22787 0.00141 0.00191 0.00228 0.00261 Eigenvalues --- 0.00771 0.01144 0.01286 0.02351 0.02981 Eigenvalues --- 0.03665 0.04275 0.04368 0.04490 0.04588 Eigenvalues --- 0.04720 0.05565 0.05663 0.05814 0.06996 Eigenvalues --- 0.07628 0.08105 0.09809 0.10529 0.11826 Eigenvalues --- 0.12106 0.12442 0.13230 0.14022 0.14336 Eigenvalues --- 0.14586 0.14726 0.15413 0.16928 0.17193 Eigenvalues --- 0.18365 0.19600 0.21470 0.22372 0.22912 Eigenvalues --- 0.25032 0.26337 0.27548 0.28157 0.29020 Eigenvalues --- 0.30199 0.31330 0.31658 0.32719 0.32924 Eigenvalues --- 0.33111 0.33202 0.33400 0.33561 0.33811 Eigenvalues --- 0.33914 0.34072 0.34371 0.40566 0.46510 Eigenvalues --- 0.48909 0.60189 1.10728 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 -0.92372 0.16053 0.11555 0.11343 0.08968 A18 D29 D34 D46 D35 1 -0.08921 0.07765 -0.06261 -0.05593 0.05433 RFO step: Lambda0=9.982498105D-06 Lambda=-5.66395108D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03168371 RMS(Int)= 0.00451370 Iteration 2 RMS(Cart)= 0.00644134 RMS(Int)= 0.00011882 Iteration 3 RMS(Cart)= 0.00013953 RMS(Int)= 0.00000167 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00006 0.00000 0.00035 0.00035 2.05699 R2 2.05943 0.00006 0.00000 0.00013 0.00013 2.05957 R3 2.05757 0.00005 0.00000 0.00010 0.00010 2.05767 R4 2.86746 0.00000 0.00000 0.00020 0.00020 2.86766 R5 2.94769 -0.00081 0.00000 0.00006 0.00006 2.94775 R6 2.87430 0.00008 0.00000 -0.00024 -0.00024 2.87405 R7 2.71300 -0.00123 0.00000 -0.00021 -0.00021 2.71279 R8 2.06498 -0.00001 0.00000 0.00010 0.00010 2.06508 R9 2.84211 0.00032 0.00000 0.00076 0.00076 2.84287 R10 2.70641 -0.00041 0.00000 -0.00435 -0.00435 2.70205 R11 2.05386 0.00014 0.00000 -0.00029 -0.00029 2.05357 R12 2.83753 -0.00009 0.00000 -0.00083 -0.00083 2.83670 R13 2.21890 0.00001 0.00000 -0.00129 -0.00129 2.21761 R14 2.06997 0.00004 0.00000 0.00010 0.00010 2.07007 R15 2.05671 0.00006 0.00000 0.00029 0.00029 2.05699 R16 2.06093 0.00003 0.00000 0.00004 0.00004 2.06097 R17 2.05227 0.00007 0.00000 0.00043 0.00043 2.05270 R18 2.05468 0.00007 0.00000 0.00003 0.00003 2.05471 R19 2.05903 0.00008 0.00000 0.00012 0.00012 2.05915 R20 2.62645 -0.00148 0.00000 -0.00258 -0.00258 2.62387 R21 2.69475 -0.00119 0.00000 0.00271 0.00271 2.69746 R22 1.81909 -0.00010 0.00000 -0.00127 -0.00127 1.81782 A1 1.89800 -0.00001 0.00000 -0.00001 -0.00001 1.89799 A2 1.90105 0.00001 0.00000 -0.00018 -0.00018 1.90087 A3 1.91064 0.00001 0.00000 0.00058 0.00058 1.91122 A4 1.89705 -0.00003 0.00000 -0.00034 -0.00034 1.89671 A5 1.93148 0.00005 0.00000 0.00008 0.00008 1.93156 A6 1.92512 -0.00002 0.00000 -0.00013 -0.00013 1.92499 A7 1.92247 0.00070 0.00000 -0.00007 -0.00007 1.92240 A8 1.94347 -0.00039 0.00000 0.00052 0.00052 1.94399 A9 1.82355 0.00037 0.00000 -0.00236 -0.00236 1.82120 A10 1.99797 0.00011 0.00000 0.00279 0.00279 2.00075 A11 1.81429 -0.00108 0.00000 -0.00017 -0.00017 1.81413 A12 1.95028 0.00029 0.00000 -0.00125 -0.00125 1.94903 A13 1.84612 0.00049 0.00000 -0.00066 -0.00066 1.84546 A14 1.97242 -0.00168 0.00000 0.00147 0.00147 1.97388 A15 1.97187 0.00075 0.00000 0.00375 0.00375 1.97561 A16 1.89905 0.00025 0.00000 0.00137 0.00137 1.90041 A17 1.75963 -0.00050 0.00000 -0.00340 -0.00340 1.75623 A18 1.99429 0.00083 0.00000 -0.00300 -0.00301 1.99128 A19 1.97889 0.00031 0.00000 0.00103 0.00102 1.97991 A20 2.04855 0.00006 0.00000 0.00120 0.00120 2.04975 A21 2.01411 -0.00013 0.00000 0.00122 0.00122 2.01533 A22 1.92507 -0.00011 0.00000 -0.00103 -0.00103 1.92404 A23 1.94980 0.00004 0.00000 -0.00045 -0.00045 1.94935 A24 1.93916 0.00006 0.00000 0.00121 0.00121 1.94038 A25 1.88278 0.00000 0.00000 -0.00139 -0.00139 1.88139 A26 1.87164 0.00004 0.00000 0.00138 0.00138 1.87303 A27 1.89269 -0.00001 0.00000 0.00029 0.00029 1.89299 A28 1.96403 0.00005 0.00000 -0.00229 -0.00230 1.96174 A29 1.91668 -0.00010 0.00000 0.00060 0.00060 1.91728 A30 1.89522 0.00002 0.00000 0.00053 0.00053 1.89575 A31 1.89208 -0.00004 0.00000 0.00015 0.00015 1.89222 A32 1.89317 -0.00007 0.00000 -0.00075 -0.00075 1.89242 A33 1.90175 0.00015 0.00000 0.00187 0.00187 1.90362 A34 1.91679 -0.00324 0.00000 0.00033 0.00033 1.91712 A35 1.76375 -0.00094 0.00000 0.00072 0.00072 1.76448 A36 1.93893 -0.00003 0.00000 -0.00905 -0.00905 1.92988 A37 1.77313 -0.00006 0.00000 -0.01093 -0.01093 1.76220 D1 -1.02281 -0.00040 0.00000 -0.00629 -0.00629 -1.02910 D2 1.21326 0.00000 0.00000 -0.00225 -0.00225 1.21101 D3 -2.96189 0.00036 0.00000 -0.00491 -0.00491 -2.96679 D4 1.06892 -0.00038 0.00000 -0.00588 -0.00588 1.06305 D5 -2.97819 0.00002 0.00000 -0.00184 -0.00184 -2.98003 D6 -0.87015 0.00038 0.00000 -0.00450 -0.00450 -0.87465 D7 -3.11437 -0.00040 0.00000 -0.00634 -0.00634 -3.12071 D8 -0.87829 0.00000 0.00000 -0.00231 -0.00231 -0.88060 D9 1.22974 0.00036 0.00000 -0.00496 -0.00496 1.22478 D10 -0.82050 0.00007 0.00000 0.00966 0.00966 -0.81085 D11 -2.89645 0.00039 0.00000 0.00759 0.00759 -2.88887 D12 1.08837 0.00008 0.00000 0.00698 0.00697 1.09534 D13 -3.02628 -0.00007 0.00000 0.00680 0.00680 -3.01947 D14 1.18096 0.00025 0.00000 0.00473 0.00474 1.18569 D15 -1.11741 -0.00006 0.00000 0.00412 0.00412 -1.11329 D16 1.12460 0.00025 0.00000 0.00685 0.00685 1.13145 D17 -0.95135 0.00057 0.00000 0.00478 0.00479 -0.94656 D18 3.03347 0.00026 0.00000 0.00417 0.00417 3.03764 D19 -3.03323 -0.00021 0.00000 -0.02995 -0.02995 -3.06318 D20 -0.92388 -0.00029 0.00000 -0.03087 -0.03087 -0.95475 D21 1.15396 -0.00017 0.00000 -0.02793 -0.02793 1.12603 D22 -0.83838 0.00051 0.00000 -0.02735 -0.02734 -0.86572 D23 1.27097 0.00043 0.00000 -0.02827 -0.02827 1.24270 D24 -2.93437 0.00056 0.00000 -0.02533 -0.02533 -2.95970 D25 1.21801 -0.00060 0.00000 -0.02654 -0.02654 1.19146 D26 -2.95583 -0.00068 0.00000 -0.02746 -0.02747 -2.98330 D27 -0.87799 -0.00056 0.00000 -0.02452 -0.02452 -0.90251 D28 -3.04276 -0.00068 0.00000 -0.00703 -0.00703 -3.04979 D29 1.22430 -0.00117 0.00000 -0.00595 -0.00595 1.21835 D30 -0.93926 -0.00077 0.00000 -0.00852 -0.00852 -0.94779 D31 -1.42012 0.00003 0.00000 0.00252 0.00253 -1.41760 D32 2.44406 -0.00023 0.00000 -0.00233 -0.00233 2.44173 D33 2.81803 0.00027 0.00000 0.00157 0.00157 2.81959 D34 0.39903 0.00002 0.00000 -0.00328 -0.00329 0.39574 D35 0.86710 0.00028 0.00000 0.00653 0.00653 0.87363 D36 -1.55190 0.00003 0.00000 0.00167 0.00167 -1.55022 D37 1.32767 -0.00066 0.00000 -0.01256 -0.01256 1.31511 D38 -2.99311 -0.00009 0.00000 -0.01372 -0.01372 -3.00683 D39 -0.95983 0.00026 0.00000 -0.01545 -0.01544 -0.97527 D40 1.07569 0.00031 0.00000 0.02519 0.02519 1.10088 D41 -3.11358 0.00025 0.00000 0.02245 0.02245 -3.09113 D42 -0.99740 0.00030 0.00000 0.02336 0.02336 -0.97404 D43 -1.32902 -0.00013 0.00000 0.02032 0.02032 -1.30870 D44 0.76489 -0.00018 0.00000 0.01758 0.01758 0.78247 D45 2.88107 -0.00013 0.00000 0.01849 0.01849 2.89956 D46 -0.90845 0.00034 0.00000 -0.00132 -0.00132 -0.90977 D47 1.77071 0.00206 0.00000 0.23077 0.23077 2.00148 Item Value Threshold Converged? Maximum Force 0.003244 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.312848 0.001800 NO RMS Displacement 0.036778 0.001200 NO Predicted change in Energy=-2.964818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985985 0.555255 -1.219347 2 1 0 -1.810613 1.625426 -1.313385 3 1 0 -1.794495 0.082945 -2.182717 4 1 0 -3.028478 0.390666 -0.951463 5 6 0 -1.071645 -0.016110 -0.151487 6 6 0 0.419923 0.248228 -0.523750 7 1 0 0.516340 -0.029143 -1.576350 8 6 0 1.384939 -0.573415 0.286688 9 1 0 0.546857 -1.581367 0.615009 10 1 0 1.587532 -0.157198 1.269867 11 6 0 2.572838 -1.149511 -0.427708 12 1 0 3.209459 -0.345858 -0.813492 13 1 0 3.179403 -1.766314 0.232969 14 1 0 2.264015 -1.756334 -1.279675 15 6 0 -1.473046 0.461289 1.235616 16 1 0 -0.783307 0.125451 2.004641 17 1 0 -1.508109 1.547832 1.256370 18 1 0 -2.463144 0.068693 1.465658 19 8 0 -1.214537 -1.438311 -0.284601 20 8 0 -0.509960 -2.079394 0.725598 21 8 0 0.746752 1.638822 -0.586554 22 8 0 0.858917 2.187549 0.726415 23 1 0 1.793350 2.414696 0.750609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088514 0.000000 3 H 1.089875 1.770662 0.000000 4 H 1.088872 1.771670 1.770139 0.000000 5 C 1.517499 2.142597 2.158291 2.152818 0.000000 6 C 2.523196 2.737788 2.771847 3.477743 1.559881 7 H 2.594341 2.867308 2.391694 3.623873 2.133565 8 C 3.860722 4.196032 4.078918 4.684092 2.556832 9 H 3.787521 4.422656 4.009880 4.373302 2.378465 10 H 4.412913 4.625832 4.839020 5.151893 3.018505 11 C 4.931104 5.263016 4.865450 5.832770 3.826637 12 H 5.288607 5.416361 5.205593 6.282782 4.344517 13 H 5.846379 6.228593 5.830520 6.677816 4.613288 14 H 4.838346 5.295283 4.546420 5.720823 3.927825 15 C 2.509737 2.822512 3.454197 2.684711 1.520884 16 H 3.467746 3.783461 4.307931 3.721516 2.179923 17 H 2.709751 2.588662 3.749030 2.919774 2.149065 18 H 2.770140 3.251506 3.709169 2.503146 2.135093 19 O 2.333065 3.286364 2.500684 2.660873 1.435546 20 O 3.592053 4.424346 3.845002 3.905978 2.311257 21 O 3.007058 2.658680 3.380300 3.992920 2.496928 22 O 3.813639 3.406340 4.464639 4.599554 3.058413 23 H 4.649906 4.227478 5.187880 5.499434 3.864039 6 7 8 9 10 6 C 0.000000 7 H 1.092793 0.000000 8 C 1.504381 2.126408 0.000000 9 H 2.158774 2.685589 1.351349 0.000000 10 H 2.178243 3.043814 1.086702 1.881515 0.000000 11 C 2.568646 2.608407 1.501117 2.319128 2.199380 12 H 2.866775 2.816940 2.142674 3.264436 2.647003 13 H 3.499391 3.658320 2.155457 2.666544 2.489672 14 H 2.826723 2.474990 2.150712 2.563020 3.084644 15 C 2.593086 3.479272 3.184204 2.938980 3.122632 16 H 2.802784 3.812673 2.853255 2.571700 2.498131 17 H 2.928328 3.822244 3.716140 3.798173 3.534162 18 H 3.507428 4.259191 4.075539 3.536441 4.061691 19 O 2.360734 2.578819 2.798516 1.982996 3.450972 20 O 2.800603 3.248968 2.459931 1.173509 2.896643 21 O 1.429865 1.953175 2.462484 3.442867 2.716412 22 O 2.348743 3.214624 2.844816 3.783453 2.514768 23 H 2.864242 3.608025 3.051366 4.188157 2.631850 11 12 13 14 15 11 C 0.000000 12 H 1.095433 0.000000 13 H 1.088514 1.764562 0.000000 14 H 1.090620 1.760861 1.768085 0.000000 15 C 4.661598 5.174570 5.254788 5.020972 0.000000 16 H 4.336537 4.909804 4.735047 4.859425 1.086244 17 H 5.173578 5.488701 5.831268 5.619426 1.087307 18 H 5.516337 6.127381 6.060125 5.763125 1.089654 19 O 3.801064 4.587474 4.436460 3.632029 2.446705 20 O 3.420298 4.382696 3.735252 3.438085 2.764547 21 O 3.336858 3.171022 4.264313 3.782801 3.103931 22 O 3.924983 3.783452 4.610984 4.642511 2.945727 23 H 3.834007 3.474541 4.435081 4.662732 3.836714 16 17 18 19 20 16 H 0.000000 17 H 1.763070 0.000000 18 H 1.765100 1.773061 0.000000 19 O 2.805697 3.373103 2.625545 0.000000 20 O 2.563593 3.799314 2.996147 1.388495 0.000000 21 O 3.368332 2.913597 4.120717 3.661499 4.138381 22 O 2.929677 2.508566 4.009005 4.297467 4.481141 23 H 3.667752 3.450635 4.912512 4.996470 5.050022 21 22 23 21 O 0.000000 22 O 1.427434 0.000000 23 H 1.866910 0.961950 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 -1.982012 0.589225 -1.196783 2 1 0 -1.793036 1.657826 -1.281886 3 1 0 -1.801061 0.123295 -2.165284 4 1 0 -3.025362 0.435838 -0.925608 5 6 0 -1.070464 -0.003809 -0.138392 6 6 0 0.422758 0.244397 -0.515102 7 1 0 0.510802 -0.024558 -1.570616 8 6 0 1.380538 -0.597187 0.283371 9 1 0 0.530785 -1.597056 0.606364 10 1 0 1.592985 -0.192679 1.269352 11 6 0 2.557557 -1.182203 -0.441704 12 1 0 3.202930 -0.383446 -0.823088 13 1 0 3.158936 -1.812913 0.210531 14 1 0 2.236978 -1.777105 -1.297726 15 6 0 -1.459337 0.466074 1.254833 16 1 0 -0.770620 0.114213 2.017584 17 1 0 -1.480047 1.552747 1.285636 18 1 0 -2.453459 0.084372 1.485852 19 8 0 -1.232600 -1.422740 -0.283782 20 8 0 -0.531970 -2.082210 0.717284 21 8 0 0.767520 1.631114 -0.566753 22 8 0 0.892766 2.166277 0.750624 23 1 0 1.830199 2.380952 0.772578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4383352 1.2867454 0.8932687 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 623.5215051256 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 = 623.5054233431 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001434 0.001202 -0.002496 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.134750252 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021175 -0.000031064 -0.000003260 2 1 -0.000001973 0.000007060 0.000003491 3 1 0.000005576 0.000004358 -0.000003690 4 1 -0.000003051 -0.000004997 -0.000004339 5 6 0.000028133 0.000012159 0.000005298 6 6 -0.000029146 -0.000092458 0.000044937 7 1 -0.000010515 0.000013967 -0.000020012 8 6 0.000010897 -0.000004653 0.000032948 9 1 0.000022534 0.000003974 -0.000010846 10 1 -0.000004081 0.000089234 -0.000044078 11 6 -0.000035809 -0.000016644 -0.000017560 12 1 0.000023232 0.000002139 0.000016176 13 1 -0.000004272 -0.000015147 -0.000002664 14 1 0.000008516 0.000013091 -0.000015863 15 6 0.000020667 -0.000000114 -0.000003304 16 1 -0.000015418 -0.000025613 -0.000005006 17 1 0.000017949 0.000016663 0.000012158 18 1 -0.000019864 0.000039411 -0.000016172 19 8 0.000016919 -0.000001988 0.000018871 20 8 -0.000018205 -0.000009740 -0.000001840 21 8 0.000082638 0.000141193 0.000162448 22 8 -0.000045284 -0.000118345 -0.000109314 23 1 -0.000028269 -0.000022486 -0.000038379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162448 RMS 0.000041570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196636 RMS 0.000033882 Search for a saddle point. Step number 4 out of a maximum of 116 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 --- -0.22716 0.00126 0.00200 0.00228 0.00262 Eigenvalues --- 0.00824 0.01147 0.01286 0.02339 0.02979 Eigenvalues --- 0.03664 0.04275 0.04368 0.04491 0.04589 Eigenvalues --- 0.04722 0.05564 0.05663 0.05812 0.06996 Eigenvalues --- 0.07629 0.08105 0.09809 0.10533 0.11826 Eigenvalues --- 0.12106 0.12442 0.13231 0.14023 0.14337 Eigenvalues --- 0.14589 0.14726 0.15414 0.16933 0.17218 Eigenvalues --- 0.18371 0.19603 0.21522 0.22375 0.22913 Eigenvalues --- 0.25044 0.26356 0.27571 0.28171 0.29035 Eigenvalues --- 0.30200 0.31334 0.31661 0.32724 0.32925 Eigenvalues --- 0.33110 0.33202 0.33400 0.33562 0.33811 Eigenvalues --- 0.33914 0.34072 0.34370 0.40641 0.46530 Eigenvalues --- 0.48913 0.60192 1.10900 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.92431 -0.15887 -0.11491 -0.11321 -0.08957 A18 D29 D34 D46 D17 1 0.08909 -0.07756 0.06252 0.05564 0.05394 RFO step: Lambda0=2.272508431D-10 Lambda=-5.88829609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00697808 RMS(Int)= 0.00003311 Iteration 2 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 0.00000 0.00003 0.00003 2.05702 R2 2.05957 0.00000 0.00000 -0.00001 -0.00001 2.05956 R3 2.05767 0.00000 0.00000 -0.00003 -0.00003 2.05764 R4 2.86766 0.00001 0.00000 0.00010 0.00010 2.86776 R5 2.94775 -0.00003 0.00000 0.00033 0.00033 2.94808 R6 2.87405 0.00000 0.00000 -0.00024 -0.00024 2.87381 R7 2.71279 0.00000 0.00000 -0.00009 -0.00009 2.71270 R8 2.06508 0.00001 0.00000 -0.00003 -0.00003 2.06505 R9 2.84287 -0.00006 0.00000 -0.00011 -0.00011 2.84276 R10 2.70205 0.00000 0.00000 0.00059 0.00059 2.70264 R11 2.05357 -0.00001 0.00000 -0.00007 -0.00007 2.05349 R12 2.83670 0.00001 0.00000 0.00007 0.00007 2.83677 R13 2.21761 0.00002 0.00000 -0.00007 -0.00007 2.21754 R14 2.07007 0.00001 0.00000 0.00002 0.00002 2.07008 R15 2.05699 0.00000 0.00000 0.00008 0.00008 2.05708 R16 2.06097 0.00000 0.00000 -0.00009 -0.00009 2.06088 R17 2.05270 -0.00001 0.00000 0.00000 0.00000 2.05270 R18 2.05471 0.00002 0.00000 -0.00004 -0.00004 2.05467 R19 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R20 2.62387 0.00000 0.00000 0.00014 0.00014 2.62402 R21 2.69746 -0.00020 0.00000 -0.00040 -0.00040 2.69706 R22 1.81782 -0.00003 0.00000 -0.00006 -0.00006 1.81776 A1 1.89799 0.00000 0.00000 -0.00003 -0.00003 1.89796 A2 1.90087 0.00000 0.00000 -0.00001 -0.00001 1.90086 A3 1.91122 0.00000 0.00000 -0.00004 -0.00004 1.91118 A4 1.89671 0.00000 0.00000 -0.00002 -0.00002 1.89669 A5 1.93156 0.00000 0.00000 0.00016 0.00016 1.93171 A6 1.92499 0.00000 0.00000 -0.00005 -0.00005 1.92493 A7 1.92240 0.00001 0.00000 -0.00037 -0.00037 1.92203 A8 1.94399 0.00000 0.00000 -0.00009 -0.00009 1.94390 A9 1.82120 -0.00001 0.00000 -0.00020 -0.00020 1.82100 A10 2.00075 -0.00002 0.00000 -0.00040 -0.00040 2.00036 A11 1.81413 0.00000 0.00000 0.00068 0.00068 1.81480 A12 1.94903 0.00001 0.00000 0.00044 0.00044 1.94947 A13 1.84546 -0.00001 0.00000 0.00005 0.00005 1.84551 A14 1.97388 0.00005 0.00000 0.00067 0.00067 1.97455 A15 1.97561 -0.00002 0.00000 -0.00085 -0.00085 1.97477 A16 1.90041 0.00001 0.00000 0.00036 0.00036 1.90077 A17 1.75623 0.00003 0.00000 0.00022 0.00022 1.75645 A18 1.99128 -0.00006 0.00000 -0.00040 -0.00040 1.99089 A19 1.97991 -0.00006 0.00000 -0.00125 -0.00125 1.97866 A20 2.04975 0.00003 0.00000 0.00035 0.00035 2.05010 A21 2.01533 0.00003 0.00000 -0.00010 -0.00010 2.01522 A22 1.92404 0.00001 0.00000 0.00019 0.00019 1.92423 A23 1.94935 0.00000 0.00000 -0.00019 -0.00019 1.94916 A24 1.94038 0.00001 0.00000 0.00016 0.00016 1.94053 A25 1.88139 -0.00001 0.00000 -0.00046 -0.00046 1.88093 A26 1.87303 -0.00001 0.00000 0.00036 0.00036 1.87339 A27 1.89299 0.00000 0.00000 -0.00005 -0.00005 1.89294 A28 1.96174 -0.00001 0.00000 -0.00100 -0.00100 1.96074 A29 1.91728 0.00001 0.00000 0.00026 0.00026 1.91754 A30 1.89575 0.00000 0.00000 0.00045 0.00045 1.89620 A31 1.89222 0.00000 0.00000 0.00036 0.00036 1.89258 A32 1.89242 0.00001 0.00000 0.00019 0.00019 1.89261 A33 1.90362 -0.00001 0.00000 -0.00026 -0.00026 1.90336 A34 1.91712 0.00002 0.00000 0.00048 0.00048 1.91760 A35 1.76448 -0.00001 0.00000 -0.00025 -0.00025 1.76423 A36 1.92988 -0.00019 0.00000 -0.00004 -0.00004 1.92984 A37 1.76220 -0.00007 0.00000 -0.00028 -0.00028 1.76192 D1 -1.02910 0.00000 0.00000 -0.00453 -0.00453 -1.03363 D2 1.21101 -0.00001 0.00000 -0.00541 -0.00541 1.20560 D3 -2.96679 0.00000 0.00000 -0.00506 -0.00506 -2.97185 D4 1.06305 0.00000 0.00000 -0.00450 -0.00450 1.05854 D5 -2.98003 -0.00001 0.00000 -0.00538 -0.00538 -2.98541 D6 -0.87465 0.00000 0.00000 -0.00503 -0.00503 -0.87968 D7 -3.12071 0.00000 0.00000 -0.00446 -0.00446 -3.12516 D8 -0.88060 -0.00001 0.00000 -0.00534 -0.00534 -0.88594 D9 1.22478 0.00000 0.00000 -0.00498 -0.00498 1.21980 D10 -0.81085 0.00001 0.00000 0.00461 0.00461 -0.80623 D11 -2.88887 -0.00002 0.00000 0.00377 0.00377 -2.88510 D12 1.09534 0.00003 0.00000 0.00451 0.00451 1.09985 D13 -3.01947 0.00001 0.00000 0.00536 0.00536 -3.01412 D14 1.18569 -0.00002 0.00000 0.00451 0.00451 1.19021 D15 -1.11329 0.00004 0.00000 0.00526 0.00526 -1.10803 D16 1.13145 0.00001 0.00000 0.00457 0.00457 1.13602 D17 -0.94656 -0.00003 0.00000 0.00373 0.00373 -0.94284 D18 3.03764 0.00003 0.00000 0.00447 0.00447 3.04211 D19 -3.06318 -0.00002 0.00000 -0.01512 -0.01512 -3.07830 D20 -0.95475 -0.00002 0.00000 -0.01515 -0.01515 -0.96991 D21 1.12603 -0.00003 0.00000 -0.01504 -0.01504 1.11099 D22 -0.86572 -0.00002 0.00000 -0.01602 -0.01602 -0.88174 D23 1.24270 -0.00002 0.00000 -0.01605 -0.01605 1.22665 D24 -2.95970 -0.00003 0.00000 -0.01594 -0.01594 -2.97564 D25 1.19146 -0.00002 0.00000 -0.01510 -0.01510 1.17637 D26 -2.98330 -0.00001 0.00000 -0.01512 -0.01512 -2.99842 D27 -0.90251 -0.00002 0.00000 -0.01501 -0.01501 -0.91752 D28 -3.04979 -0.00001 0.00000 -0.00089 -0.00089 -3.05068 D29 1.21835 -0.00002 0.00000 -0.00067 -0.00067 1.21768 D30 -0.94779 -0.00001 0.00000 -0.00088 -0.00088 -0.94867 D31 -1.41760 0.00000 0.00000 -0.00657 -0.00657 -1.42416 D32 2.44173 0.00000 0.00000 -0.00522 -0.00522 2.43651 D33 2.81959 -0.00002 0.00000 -0.00726 -0.00726 2.81233 D34 0.39574 -0.00002 0.00000 -0.00592 -0.00592 0.38982 D35 0.87363 -0.00003 0.00000 -0.00753 -0.00753 0.86610 D36 -1.55022 -0.00004 0.00000 -0.00619 -0.00619 -1.55641 D37 1.31511 -0.00001 0.00000 0.00309 0.00309 1.31821 D38 -3.00683 -0.00002 0.00000 0.00294 0.00294 -3.00389 D39 -0.97527 -0.00001 0.00000 0.00332 0.00332 -0.97195 D40 1.10088 0.00001 0.00000 0.01185 0.01185 1.11273 D41 -3.09113 0.00000 0.00000 0.01127 0.01127 -3.07986 D42 -0.97404 0.00000 0.00000 0.01118 0.01118 -0.96286 D43 -1.30870 0.00004 0.00000 0.01368 0.01368 -1.29503 D44 0.78247 0.00003 0.00000 0.01309 0.01309 0.79556 D45 2.89956 0.00004 0.00000 0.01301 0.01301 2.91257 D46 -0.90977 -0.00002 0.00000 -0.00022 -0.00022 -0.90999 D47 2.00148 0.00000 0.00000 -0.00019 -0.00019 2.00129 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.027654 0.001800 NO RMS Displacement 0.006977 0.001200 NO Predicted change in Energy=-2.955140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986133 0.550462 -1.220477 2 1 0 -1.815964 1.621586 -1.313384 3 1 0 -1.789905 0.079812 -2.183701 4 1 0 -3.028422 0.380417 -0.955288 5 6 0 -1.071589 -0.016900 -0.150584 6 6 0 0.419789 0.249813 -0.522640 7 1 0 0.516277 -0.025042 -1.575874 8 6 0 1.386603 -0.571410 0.285975 9 1 0 0.549355 -1.578899 0.618659 10 1 0 1.593221 -0.151893 1.266867 11 6 0 2.571575 -1.150424 -0.430995 12 1 0 3.214387 -0.348498 -0.810069 13 1 0 3.173153 -1.775725 0.226319 14 1 0 2.259968 -1.749410 -1.287418 15 6 0 -1.474420 0.463679 1.234864 16 1 0 -0.792475 0.117778 2.006375 17 1 0 -1.496090 1.550519 1.257151 18 1 0 -2.470516 0.083327 1.459547 19 8 0 -1.212363 -1.439555 -0.280539 20 8 0 -0.506766 -2.077979 0.730736 21 8 0 0.744105 1.641457 -0.582195 22 8 0 0.859532 2.186181 0.731929 23 1 0 1.793684 2.414598 0.753652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088530 0.000000 3 H 1.089870 1.770649 0.000000 4 H 1.088855 1.771662 1.770109 0.000000 5 C 1.517551 2.142624 2.158448 2.152813 0.000000 6 C 2.523059 2.739640 2.769616 3.477700 1.560054 7 H 2.592213 2.866990 2.387242 3.621383 2.133738 8 C 3.860485 4.198049 4.075978 4.683925 2.557494 9 H 3.787518 4.423870 4.009574 4.372266 2.378872 10 H 4.414970 4.628765 4.837939 5.155667 3.021358 11 C 4.928387 5.264328 4.858803 5.829092 3.825722 12 H 5.293579 5.425771 5.207039 6.286896 4.349077 13 H 5.841455 6.229261 5.820924 6.671182 4.610136 14 H 4.829416 5.289377 4.533304 5.710826 3.923423 15 C 2.509598 2.819746 3.454486 2.686749 1.520755 16 H 3.467652 3.785468 4.307325 3.720200 2.179109 17 H 2.716412 2.591335 3.753501 2.934632 2.149121 18 H 2.763217 3.237874 3.706279 2.496187 2.135314 19 O 2.332889 3.286592 2.502810 2.658129 1.435497 20 O 3.592278 4.424840 3.846616 3.904502 2.311665 21 O 3.008633 2.662515 3.380054 3.995169 2.496634 22 O 3.819068 3.414726 4.467349 4.606916 3.059677 23 H 4.653945 4.234509 5.188582 5.505549 3.865180 6 7 8 9 10 6 C 0.000000 7 H 1.092775 0.000000 8 C 1.504326 2.126609 0.000000 9 H 2.159523 2.689153 1.351554 0.000000 10 H 2.177302 3.042544 1.086662 1.883130 0.000000 11 C 2.568900 2.607965 1.501153 2.318348 2.199313 12 H 2.872346 2.823275 2.142848 3.264590 2.642063 13 H 3.499251 3.656745 2.155387 2.660261 2.493142 14 H 2.822771 2.469232 2.150817 2.566788 3.085609 15 C 2.592795 3.478789 3.187045 2.940663 3.128958 16 H 2.807656 3.816509 2.860619 2.570015 2.512198 17 H 2.920630 3.815500 3.708866 3.792726 3.527342 18 H 3.508653 4.259866 4.084522 3.548198 4.075097 19 O 2.361460 2.582041 2.798077 1.982832 3.453091 20 O 2.801441 3.252940 2.460164 1.173470 2.899516 21 O 1.430175 1.953592 2.462378 3.442481 2.712219 22 O 2.348795 3.214543 2.842708 3.779533 2.508195 23 H 2.864054 3.606980 3.049702 4.185045 2.624967 11 12 13 14 15 11 C 0.000000 12 H 1.095441 0.000000 13 H 1.088558 1.764306 0.000000 14 H 1.090570 1.761060 1.768050 0.000000 15 C 4.663742 5.179411 5.256618 5.020490 0.000000 16 H 4.343494 4.919829 4.741325 4.863422 1.086244 17 H 5.166317 5.483453 5.824804 5.610020 1.087285 18 H 5.524398 6.136429 6.068602 5.769075 1.089659 19 O 3.797949 4.589872 4.427490 3.628622 2.446920 20 O 3.418502 4.383169 3.726607 3.440308 2.765958 21 O 3.340226 3.180274 4.269790 3.780629 3.100116 22 O 3.926374 3.787835 4.615753 4.639812 2.944026 23 H 3.836390 3.478264 4.442952 4.660724 3.836425 16 17 18 19 20 16 H 0.000000 17 H 1.763280 0.000000 18 H 1.765228 1.772885 0.000000 19 O 2.798494 3.374245 2.632493 0.000000 20 O 2.555433 3.797614 3.009772 1.388571 0.000000 21 O 3.373925 2.899989 4.114641 3.662158 4.137955 22 O 2.937963 2.495772 4.005077 4.296952 4.477704 23 H 3.678711 3.438424 4.910857 4.996035 5.047361 21 22 23 21 O 0.000000 22 O 1.427225 0.000000 23 H 1.866508 0.961918 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 -1.982722 0.581141 -1.200483 2 1 0 -1.799667 1.650752 -1.286046 3 1 0 -1.796580 0.115449 -2.168108 4 1 0 -3.025870 0.422008 -0.931924 5 6 0 -1.070617 -0.005643 -0.139016 6 6 0 0.422314 0.245398 -0.515717 7 1 0 0.510764 -0.022600 -1.571421 8 6 0 1.382386 -0.593878 0.282327 9 1 0 0.534150 -1.593422 0.611126 10 1 0 1.598496 -0.184438 1.265429 11 6 0 2.556919 -1.182051 -0.444299 12 1 0 3.207977 -0.385286 -0.820171 13 1 0 3.153557 -1.819747 0.205566 14 1 0 2.234143 -1.770588 -1.303825 15 6 0 -1.461371 0.469321 1.251816 16 1 0 -0.780401 0.109130 2.017629 17 1 0 -1.469438 1.556145 1.282420 18 1 0 -2.461122 0.099640 1.478073 19 8 0 -1.229624 -1.425413 -0.279096 20 8 0 -0.527588 -2.080217 0.724152 21 8 0 0.763631 1.633330 -0.566196 22 8 0 0.891575 2.166554 0.751481 23 1 0 1.828579 2.383207 0.770749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4376547 1.2867192 0.8935591 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 623.5120724726 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 = 623.4959985534 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.45D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000769 -0.000057 -0.000569 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.134751385 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008665 -0.000000872 0.000001563 2 1 0.000003337 0.000003112 -0.000005494 3 1 -0.000005287 -0.000005192 -0.000003490 4 1 -0.000004904 0.000004933 0.000002297 5 6 0.000018815 0.000014347 0.000010339 6 6 -0.000016400 -0.000003219 0.000015050 7 1 0.000002276 0.000013347 -0.000002139 8 6 -0.000011024 0.000001463 -0.000015158 9 1 0.000004438 0.000037335 -0.000025822 10 1 -0.000018465 -0.000061196 0.000038403 11 6 -0.000006803 -0.000014167 0.000021646 12 1 -0.000006207 0.000004723 -0.000014051 13 1 0.000008065 0.000008550 0.000005702 14 1 -0.000002851 -0.000011532 0.000001263 15 6 -0.000012752 -0.000008851 -0.000007368 16 1 0.000012777 0.000012413 0.000008110 17 1 -0.000015545 0.000001669 -0.000006057 18 1 0.000006788 -0.000027577 0.000009547 19 8 0.000023817 -0.000020461 0.000046441 20 8 -0.000002200 0.000067648 -0.000060673 21 8 0.000010449 -0.000006456 0.000044074 22 8 0.000002935 -0.000021933 -0.000063894 23 1 0.000000077 0.000011915 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067648 RMS 0.000021183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222731 RMS 0.000040305 Search for a saddle point. Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22665 0.00166 0.00226 0.00249 0.00266 Eigenvalues --- 0.00805 0.01146 0.01289 0.02329 0.02978 Eigenvalues --- 0.03666 0.04275 0.04367 0.04491 0.04589 Eigenvalues --- 0.04723 0.05564 0.05663 0.05807 0.06995 Eigenvalues --- 0.07629 0.08103 0.09806 0.10535 0.11827 Eigenvalues --- 0.12106 0.12442 0.13232 0.14023 0.14337 Eigenvalues --- 0.14591 0.14726 0.15414 0.16927 0.17235 Eigenvalues --- 0.18374 0.19604 0.21552 0.22377 0.22914 Eigenvalues --- 0.25051 0.26369 0.27586 0.28180 0.29048 Eigenvalues --- 0.30202 0.31336 0.31663 0.32729 0.32927 Eigenvalues --- 0.33111 0.33202 0.33400 0.33563 0.33811 Eigenvalues --- 0.33914 0.34070 0.34369 0.40652 0.46557 Eigenvalues --- 0.48912 0.60198 1.11069 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.92466 -0.15771 -0.11434 -0.11288 -0.08940 A18 D29 D34 D46 D35 1 0.08883 -0.07749 0.06191 0.05548 -0.05457 RFO step: Lambda0=8.050455041D-08 Lambda=-1.68555502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266998 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 0.00000 0.00000 0.00001 0.00001 2.05703 R2 2.05956 0.00000 0.00000 0.00001 0.00001 2.05957 R3 2.05764 0.00001 0.00000 0.00002 0.00002 2.05766 R4 2.86776 0.00000 0.00000 -0.00001 -0.00001 2.86774 R5 2.94808 -0.00006 0.00000 -0.00017 -0.00017 2.94790 R6 2.87381 0.00000 0.00000 0.00010 0.00010 2.87390 R7 2.71270 -0.00008 0.00000 0.00003 0.00003 2.71273 R8 2.06505 0.00000 0.00000 0.00002 0.00002 2.06507 R9 2.84276 0.00003 0.00000 0.00000 0.00000 2.84276 R10 2.70264 -0.00001 0.00000 -0.00016 -0.00016 2.70248 R11 2.05349 0.00001 0.00000 0.00002 0.00002 2.05352 R12 2.83677 -0.00001 0.00000 -0.00006 -0.00006 2.83671 R13 2.21754 0.00002 0.00000 -0.00027 -0.00027 2.21727 R14 2.07008 0.00001 0.00000 0.00002 0.00002 2.07011 R15 2.05708 0.00000 0.00000 -0.00002 -0.00002 2.05706 R16 2.06088 0.00001 0.00000 0.00005 0.00005 2.06093 R17 2.05270 0.00001 0.00000 0.00001 0.00001 2.05271 R18 2.05467 0.00000 0.00000 0.00004 0.00004 2.05471 R19 2.05916 0.00001 0.00000 0.00001 0.00001 2.05916 R20 2.62402 -0.00011 0.00000 -0.00018 -0.00018 2.62384 R21 2.69706 -0.00006 0.00000 -0.00022 -0.00022 2.69684 R22 1.81776 0.00000 0.00000 -0.00001 -0.00001 1.81775 A1 1.89796 0.00000 0.00000 0.00002 0.00002 1.89797 A2 1.90086 0.00000 0.00000 -0.00001 -0.00001 1.90085 A3 1.91118 0.00000 0.00000 0.00005 0.00005 1.91123 A4 1.89669 0.00000 0.00000 0.00000 0.00000 1.89668 A5 1.93171 0.00000 0.00000 -0.00009 -0.00009 1.93163 A6 1.92493 0.00000 0.00000 0.00004 0.00004 1.92497 A7 1.92203 0.00006 0.00000 0.00018 0.00018 1.92221 A8 1.94390 -0.00003 0.00000 0.00005 0.00005 1.94394 A9 1.82100 0.00003 0.00000 -0.00003 -0.00003 1.82097 A10 2.00036 0.00001 0.00000 0.00026 0.00026 2.00062 A11 1.81480 -0.00008 0.00000 -0.00026 -0.00026 1.81454 A12 1.94947 0.00002 0.00000 -0.00025 -0.00025 1.94922 A13 1.84551 0.00003 0.00000 0.00002 0.00002 1.84552 A14 1.97455 -0.00014 0.00000 -0.00016 -0.00016 1.97439 A15 1.97477 0.00006 0.00000 0.00031 0.00031 1.97507 A16 1.90077 0.00002 0.00000 0.00000 0.00000 1.90077 A17 1.75645 -0.00004 0.00000 -0.00016 -0.00016 1.75628 A18 1.99089 0.00007 0.00000 -0.00001 -0.00001 1.99088 A19 1.97866 0.00002 0.00000 0.00048 0.00048 1.97914 A20 2.05010 0.00000 0.00000 -0.00001 -0.00001 2.05009 A21 2.01522 -0.00001 0.00000 0.00022 0.00022 2.01545 A22 1.92423 0.00000 0.00000 -0.00004 -0.00004 1.92419 A23 1.94916 0.00000 0.00000 0.00006 0.00006 1.94923 A24 1.94053 0.00000 0.00000 -0.00003 -0.00003 1.94050 A25 1.88093 0.00000 0.00000 0.00014 0.00014 1.88106 A26 1.87339 0.00000 0.00000 -0.00016 -0.00016 1.87322 A27 1.89294 0.00000 0.00000 0.00003 0.00003 1.89297 A28 1.96074 0.00001 0.00000 0.00040 0.00040 1.96114 A29 1.91754 0.00000 0.00000 -0.00005 -0.00005 1.91749 A30 1.89620 -0.00001 0.00000 -0.00024 -0.00024 1.89596 A31 1.89258 0.00000 0.00000 -0.00013 -0.00013 1.89245 A32 1.89261 0.00000 0.00000 -0.00007 -0.00007 1.89254 A33 1.90336 0.00001 0.00000 0.00009 0.00009 1.90345 A34 1.91760 -0.00022 0.00000 -0.00021 -0.00021 1.91739 A35 1.76423 -0.00009 0.00000 0.00004 0.00004 1.76427 A36 1.92984 0.00005 0.00000 -0.00012 -0.00012 1.92972 A37 1.76192 0.00001 0.00000 0.00003 0.00003 1.76195 D1 -1.03363 -0.00002 0.00000 0.00213 0.00213 -1.03150 D2 1.20560 0.00000 0.00000 0.00265 0.00265 1.20825 D3 -2.97185 0.00003 0.00000 0.00236 0.00236 -2.96949 D4 1.05854 -0.00002 0.00000 0.00212 0.00212 1.06067 D5 -2.98541 0.00001 0.00000 0.00265 0.00265 -2.98277 D6 -0.87968 0.00003 0.00000 0.00236 0.00236 -0.87732 D7 -3.12516 -0.00002 0.00000 0.00208 0.00208 -3.12308 D8 -0.88594 0.00000 0.00000 0.00261 0.00261 -0.88333 D9 1.21980 0.00003 0.00000 0.00232 0.00232 1.22212 D10 -0.80623 0.00000 0.00000 -0.00108 -0.00108 -0.80731 D11 -2.88510 0.00002 0.00000 -0.00100 -0.00100 -2.88609 D12 1.09985 -0.00001 0.00000 -0.00112 -0.00112 1.09873 D13 -3.01412 -0.00001 0.00000 -0.00150 -0.00150 -3.01562 D14 1.19021 0.00001 0.00000 -0.00142 -0.00142 1.18879 D15 -1.10803 -0.00002 0.00000 -0.00155 -0.00155 -1.10957 D16 1.13602 0.00001 0.00000 -0.00116 -0.00116 1.13486 D17 -0.94284 0.00004 0.00000 -0.00108 -0.00108 -0.94392 D18 3.04211 0.00001 0.00000 -0.00121 -0.00121 3.04090 D19 -3.07830 0.00000 0.00000 0.00605 0.00605 -3.07225 D20 -0.96991 0.00000 0.00000 0.00612 0.00612 -0.96379 D21 1.11099 0.00001 0.00000 0.00605 0.00605 1.11705 D22 -0.88174 0.00006 0.00000 0.00655 0.00655 -0.87519 D23 1.22665 0.00006 0.00000 0.00662 0.00662 1.23327 D24 -2.97564 0.00006 0.00000 0.00655 0.00655 -2.96908 D25 1.17637 -0.00003 0.00000 0.00622 0.00622 1.18258 D26 -2.99842 -0.00002 0.00000 0.00628 0.00628 -2.99214 D27 -0.91752 -0.00002 0.00000 0.00622 0.00622 -0.91131 D28 -3.05068 -0.00004 0.00000 0.00023 0.00023 -3.05045 D29 1.21768 -0.00008 0.00000 0.00015 0.00015 1.21783 D30 -0.94867 -0.00005 0.00000 0.00014 0.00014 -0.94853 D31 -1.42416 0.00000 0.00000 0.00249 0.00249 -1.42168 D32 2.43651 -0.00002 0.00000 0.00151 0.00151 2.43802 D33 2.81233 0.00003 0.00000 0.00256 0.00256 2.81489 D34 0.38982 0.00001 0.00000 0.00158 0.00158 0.39140 D35 0.86610 0.00003 0.00000 0.00277 0.00277 0.86886 D36 -1.55641 0.00001 0.00000 0.00179 0.00179 -1.55462 D37 1.31821 -0.00004 0.00000 -0.00152 -0.00152 1.31669 D38 -3.00389 0.00001 0.00000 -0.00148 -0.00148 -3.00536 D39 -0.97195 0.00004 0.00000 -0.00158 -0.00158 -0.97352 D40 1.11273 0.00000 0.00000 -0.00445 -0.00445 1.10828 D41 -3.07986 0.00000 0.00000 -0.00426 -0.00426 -3.08412 D42 -0.96286 0.00000 0.00000 -0.00420 -0.00420 -0.96706 D43 -1.29503 -0.00003 0.00000 -0.00555 -0.00555 -1.30058 D44 0.79556 -0.00003 0.00000 -0.00536 -0.00536 0.79020 D45 2.91257 -0.00003 0.00000 -0.00530 -0.00530 2.90727 D46 -0.90999 0.00002 0.00000 -0.00016 -0.00016 -0.91015 D47 2.00129 0.00002 0.00000 0.00179 0.00179 2.00308 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011212 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-8.025247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985951 0.552113 -1.220161 2 1 0 -1.813629 1.622815 -1.314024 3 1 0 -1.791699 0.080330 -2.183240 4 1 0 -3.028335 0.384455 -0.953779 5 6 0 -1.071467 -0.016467 -0.150871 6 6 0 0.419967 0.249371 -0.522936 7 1 0 0.516402 -0.025977 -1.576060 8 6 0 1.386164 -0.572139 0.286123 9 1 0 0.548564 -1.579682 0.617138 10 1 0 1.591308 -0.154074 1.267957 11 6 0 2.571934 -1.150445 -0.430033 12 1 0 3.212568 -0.348082 -0.811899 13 1 0 3.175395 -1.772585 0.228534 14 1 0 2.261066 -1.752441 -1.284647 15 6 0 -1.474007 0.462933 1.235124 16 1 0 -0.788923 0.121330 2.005777 17 1 0 -1.501383 1.549680 1.256669 18 1 0 -2.467647 0.077394 1.461853 19 8 0 -1.212965 -1.438969 -0.281882 20 8 0 -0.507690 -2.078197 0.728978 21 8 0 0.745319 1.640656 -0.583228 22 8 0 0.859056 2.186271 0.730546 23 1 0 1.792962 2.415604 0.752973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.089878 1.770671 0.000000 4 H 1.088868 1.771672 1.770123 0.000000 5 C 1.517545 2.142656 2.158385 2.152843 0.000000 6 C 2.523136 2.738817 2.770677 3.477738 1.559962 7 H 2.592802 2.866395 2.388996 3.622272 2.133678 8 C 3.860568 4.197257 4.077043 4.684040 2.557281 9 H 3.787344 4.423271 4.009313 4.372622 2.378651 10 H 4.414319 4.627911 4.838434 5.154341 3.020328 11 C 4.929230 5.263608 4.861052 5.830372 3.825991 12 H 5.291656 5.422105 5.206419 6.285349 4.347400 13 H 5.843152 6.228851 5.824257 6.673601 4.611262 14 H 4.832419 5.291158 4.537777 5.714329 3.924899 15 C 2.509674 2.821139 3.454349 2.685776 1.520805 16 H 3.467726 3.784912 4.307564 3.720642 2.179439 17 H 2.713786 2.590620 3.751833 2.928381 2.149143 18 H 2.765969 3.243695 3.707239 2.498787 2.135183 19 O 2.332869 3.286432 2.501673 2.659303 1.435513 20 O 3.592064 4.424570 3.845638 3.905122 2.311430 21 O 3.008395 2.661315 3.380993 3.994473 2.496739 22 O 3.817040 3.411890 4.466725 4.603835 3.058737 23 H 4.652530 4.231842 5.188896 5.503042 3.864824 6 7 8 9 10 6 C 0.000000 7 H 1.092788 0.000000 8 C 1.504324 2.126617 0.000000 9 H 2.159107 2.687964 1.351403 0.000000 10 H 2.177638 3.043068 1.086674 1.882349 0.000000 11 C 2.568867 2.608259 1.501122 2.318370 2.199444 12 H 2.870378 2.820815 2.142803 3.264338 2.644225 13 H 3.499342 3.657518 2.155396 2.662417 2.491849 14 H 2.824376 2.471730 2.150787 2.565014 3.085311 15 C 2.592977 3.479011 3.186308 2.940235 3.126969 16 H 2.805745 3.815119 2.858167 2.571115 2.507135 17 H 2.923934 3.818181 3.712412 3.795285 3.530955 18 H 3.508174 4.259595 4.081188 3.543582 4.070171 19 O 2.361159 2.581115 2.798124 1.982681 3.452087 20 O 2.800966 3.251703 2.459881 1.173328 2.898023 21 O 1.430092 1.953402 2.462299 3.442407 2.713603 22 O 2.348531 3.214325 2.843269 3.780432 2.510423 23 H 2.864546 3.607674 3.051236 4.186799 2.628521 11 12 13 14 15 11 C 0.000000 12 H 1.095454 0.000000 13 H 1.088547 1.764395 0.000000 14 H 1.090598 1.760986 1.768084 0.000000 15 C 4.663194 5.178034 5.256207 5.020747 0.000000 16 H 4.341192 4.916460 4.739339 4.862134 1.086250 17 H 5.169870 5.486512 5.828101 5.614118 1.087305 18 H 5.521250 6.133174 6.065264 5.766479 1.089663 19 O 3.798771 4.588714 4.430523 3.629421 2.446771 20 O 3.418789 4.382684 3.729472 3.439013 2.765374 21 O 3.339197 3.177214 4.267838 3.781876 3.101427 22 O 3.926139 3.786965 4.614107 4.641131 2.944092 23 H 3.837057 3.478803 4.441518 4.663005 3.836468 16 17 18 19 20 16 H 0.000000 17 H 1.763220 0.000000 18 H 1.765190 1.772961 0.000000 19 O 2.801381 3.373774 2.629486 0.000000 20 O 2.558755 3.798338 3.004182 1.388475 0.000000 21 O 3.371232 2.905370 4.116952 3.661937 4.137848 22 O 2.933604 2.500745 4.006136 4.296586 4.478134 23 H 3.674146 3.443290 4.911469 4.996425 5.048547 21 22 23 21 O 0.000000 22 O 1.427107 0.000000 23 H 1.866423 0.961914 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 -1.982727 0.582502 -1.199513 2 1 0 -1.797909 1.651764 -1.285696 3 1 0 -1.798429 0.116085 -2.167152 4 1 0 -3.025876 0.425290 -0.929775 5 6 0 -1.070472 -0.005525 -0.138872 6 6 0 0.422409 0.245293 -0.515536 7 1 0 0.510873 -0.022817 -1.571223 8 6 0 1.382174 -0.594191 0.282656 9 1 0 0.533939 -1.594179 0.609474 10 1 0 1.596672 -0.186443 1.266827 11 6 0 2.557710 -1.181017 -0.443373 12 1 0 3.206294 -0.383413 -0.821772 13 1 0 3.156512 -1.815589 0.207540 14 1 0 2.235836 -1.772417 -1.301304 15 6 0 -1.461087 0.467655 1.252662 16 1 0 -0.776788 0.111717 2.017504 17 1 0 -1.475247 1.554447 1.282909 18 1 0 -2.458299 0.092314 1.480810 19 8 0 -1.229707 -1.425134 -0.280471 20 8 0 -0.527753 -2.080818 0.722127 21 8 0 0.764263 1.632996 -0.566307 22 8 0 0.890364 2.166744 0.751209 23 1 0 1.827060 2.384634 0.771242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4378607 1.2868519 0.8935348 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 623.5302563541 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 = 623.5141803170 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000042 -0.000091 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -537.134752115 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001527 0.000002470 0.000000456 2 1 0.000000423 0.000000076 0.000000023 3 1 0.000000440 0.000000865 0.000000241 4 1 0.000000825 0.000000998 -0.000000448 5 6 -0.000002539 -0.000004765 -0.000000766 6 6 0.000001945 0.000006850 -0.000003240 7 1 -0.000000054 -0.000001066 0.000000853 8 6 -0.000000939 -0.000002307 0.000000270 9 1 -0.000002867 -0.000003423 0.000003273 10 1 0.000000658 -0.000000086 -0.000000738 11 6 0.000001576 0.000000938 -0.000000243 12 1 -0.000000801 -0.000000840 0.000000941 13 1 -0.000001079 -0.000000351 -0.000000127 14 1 -0.000000600 0.000000372 0.000000669 15 6 -0.000001135 -0.000000478 0.000000069 16 1 -0.000000309 0.000000226 -0.000000444 17 1 0.000008214 0.000003808 -0.000001430 18 1 0.000000069 0.000000110 -0.000000991 19 8 -0.000003790 0.000004787 -0.000004858 20 8 0.000003460 -0.000003188 0.000002252 21 8 -0.000003778 -0.000010912 -0.000015328 22 8 -0.000001530 0.000005911 0.000016883 23 1 0.000000282 0.000000004 0.000002682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016883 RMS 0.000003851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019289 RMS 0.000004043 Search for a saddle point. Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22661 0.00172 0.00226 0.00251 0.00263 Eigenvalues --- 0.00818 0.01151 0.01291 0.02343 0.02979 Eigenvalues --- 0.03670 0.04275 0.04367 0.04491 0.04589 Eigenvalues --- 0.04725 0.05564 0.05663 0.05807 0.06995 Eigenvalues --- 0.07629 0.08103 0.09805 0.10536 0.11827 Eigenvalues --- 0.12106 0.12442 0.13232 0.14024 0.14338 Eigenvalues --- 0.14592 0.14726 0.15414 0.16929 0.17241 Eigenvalues --- 0.18376 0.19607 0.21561 0.22379 0.22916 Eigenvalues --- 0.25053 0.26372 0.27591 0.28187 0.29058 Eigenvalues --- 0.30202 0.31338 0.31665 0.32732 0.32928 Eigenvalues --- 0.33112 0.33202 0.33400 0.33564 0.33811 Eigenvalues --- 0.33914 0.34070 0.34369 0.40690 0.46571 Eigenvalues --- 0.48914 0.60201 1.11158 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A34 A11 1 0.92462 -0.15747 -0.11434 -0.11278 -0.08937 A18 D29 D34 D46 D35 1 0.08890 -0.07730 0.06206 0.05547 -0.05470 RFO step: Lambda0=4.190680858D-10 Lambda=-1.54497138D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026184 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R2 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R3 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R4 2.86774 0.00000 0.00000 0.00000 0.00000 2.86774 R5 2.94790 0.00000 0.00000 -0.00001 -0.00001 2.94789 R6 2.87390 0.00000 0.00000 -0.00001 -0.00001 2.87389 R7 2.71273 0.00000 0.00000 -0.00001 -0.00001 2.71272 R8 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R9 2.84276 0.00000 0.00000 0.00000 0.00000 2.84276 R10 2.70248 -0.00001 0.00000 -0.00002 -0.00002 2.70246 R11 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R12 2.83671 0.00000 0.00000 0.00000 0.00000 2.83671 R13 2.21727 0.00000 0.00000 0.00003 0.00003 2.21730 R14 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R15 2.05706 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R17 2.05271 0.00000 0.00000 0.00000 0.00000 2.05272 R18 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.62384 0.00001 0.00000 0.00002 0.00002 2.62386 R21 2.69684 0.00002 0.00000 0.00007 0.00007 2.69691 R22 1.81775 0.00000 0.00000 0.00000 0.00000 1.81775 A1 1.89797 0.00000 0.00000 0.00000 0.00000 1.89798 A2 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A3 1.91123 0.00000 0.00000 0.00000 0.00000 1.91123 A4 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A5 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A6 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A7 1.92221 0.00000 0.00000 -0.00001 -0.00001 1.92221 A8 1.94394 0.00000 0.00000 0.00000 0.00000 1.94395 A9 1.82097 0.00000 0.00000 0.00000 0.00000 1.82097 A10 2.00062 -0.00001 0.00000 -0.00006 -0.00006 2.00056 A11 1.81454 0.00001 0.00000 0.00002 0.00002 1.81456 A12 1.94922 0.00000 0.00000 0.00004 0.00004 1.94926 A13 1.84552 0.00000 0.00000 0.00001 0.00001 1.84554 A14 1.97439 0.00001 0.00000 -0.00002 -0.00002 1.97437 A15 1.97507 -0.00001 0.00000 -0.00001 -0.00001 1.97507 A16 1.90077 0.00000 0.00000 0.00000 0.00000 1.90078 A17 1.75628 0.00000 0.00000 0.00001 0.00001 1.75630 A18 1.99088 0.00000 0.00000 0.00000 0.00000 1.99088 A19 1.97914 0.00000 0.00000 -0.00002 -0.00002 1.97912 A20 2.05009 0.00000 0.00000 -0.00002 -0.00002 2.05007 A21 2.01545 0.00000 0.00000 -0.00002 -0.00002 2.01543 A22 1.92419 0.00000 0.00000 -0.00002 -0.00002 1.92418 A23 1.94923 0.00000 0.00000 0.00001 0.00001 1.94923 A24 1.94050 0.00000 0.00000 0.00000 0.00000 1.94050 A25 1.88106 0.00000 0.00000 0.00000 0.00000 1.88107 A26 1.87322 0.00000 0.00000 0.00000 0.00000 1.87322 A27 1.89297 0.00000 0.00000 0.00001 0.00001 1.89298 A28 1.96114 0.00000 0.00000 -0.00004 -0.00004 1.96110 A29 1.91749 -0.00001 0.00000 -0.00004 -0.00004 1.91745 A30 1.89596 0.00000 0.00000 0.00004 0.00004 1.89599 A31 1.89245 0.00000 0.00000 -0.00002 -0.00002 1.89243 A32 1.89254 0.00000 0.00000 0.00000 0.00000 1.89255 A33 1.90345 0.00000 0.00000 0.00006 0.00006 1.90350 A34 1.91739 0.00001 0.00000 0.00003 0.00003 1.91742 A35 1.76427 0.00001 0.00000 0.00004 0.00004 1.76430 A36 1.92972 -0.00001 0.00000 -0.00001 -0.00001 1.92971 A37 1.76195 0.00000 0.00000 0.00000 0.00000 1.76195 D1 -1.03150 0.00001 0.00000 -0.00006 -0.00006 -1.03157 D2 1.20825 0.00000 0.00000 -0.00014 -0.00014 1.20811 D3 -2.96949 0.00000 0.00000 -0.00009 -0.00009 -2.96958 D4 1.06067 0.00001 0.00000 -0.00006 -0.00006 1.06061 D5 -2.98277 0.00000 0.00000 -0.00014 -0.00014 -2.98291 D6 -0.87732 0.00000 0.00000 -0.00008 -0.00008 -0.87740 D7 -3.12308 0.00000 0.00000 -0.00007 -0.00007 -3.12315 D8 -0.88333 0.00000 0.00000 -0.00014 -0.00014 -0.88347 D9 1.22212 0.00000 0.00000 -0.00009 -0.00009 1.22203 D10 -0.80731 0.00000 0.00000 -0.00012 -0.00012 -0.80743 D11 -2.88609 0.00000 0.00000 -0.00012 -0.00012 -2.88622 D12 1.09873 0.00000 0.00000 -0.00010 -0.00010 1.09863 D13 -3.01562 0.00000 0.00000 -0.00008 -0.00008 -3.01569 D14 1.18879 0.00000 0.00000 -0.00008 -0.00008 1.18871 D15 -1.10957 0.00000 0.00000 -0.00006 -0.00006 -1.10963 D16 1.13486 0.00000 0.00000 -0.00011 -0.00011 1.13475 D17 -0.94392 0.00000 0.00000 -0.00011 -0.00011 -0.94403 D18 3.04090 0.00000 0.00000 -0.00009 -0.00009 3.04081 D19 -3.07225 0.00000 0.00000 -0.00050 -0.00050 -3.07274 D20 -0.96379 0.00000 0.00000 -0.00058 -0.00058 -0.96436 D21 1.11705 0.00000 0.00000 -0.00051 -0.00051 1.11654 D22 -0.87519 0.00000 0.00000 -0.00055 -0.00055 -0.87574 D23 1.23327 -0.00001 0.00000 -0.00063 -0.00063 1.23264 D24 -2.96908 0.00000 0.00000 -0.00056 -0.00056 -2.96964 D25 1.18258 0.00000 0.00000 -0.00053 -0.00053 1.18205 D26 -2.99214 0.00000 0.00000 -0.00061 -0.00061 -2.99275 D27 -0.91131 0.00000 0.00000 -0.00054 -0.00054 -0.91185 D28 -3.05045 0.00000 0.00000 -0.00007 -0.00007 -3.05052 D29 1.21783 0.00000 0.00000 -0.00007 -0.00007 1.21775 D30 -0.94853 0.00001 0.00000 -0.00004 -0.00004 -0.94857 D31 -1.42168 0.00000 0.00000 0.00021 0.00021 -1.42147 D32 2.43802 0.00001 0.00000 0.00030 0.00030 2.43832 D33 2.81489 0.00000 0.00000 0.00020 0.00020 2.81509 D34 0.39140 0.00000 0.00000 0.00029 0.00029 0.39169 D35 0.86886 0.00000 0.00000 0.00018 0.00018 0.86905 D36 -1.55462 0.00000 0.00000 0.00027 0.00027 -1.55435 D37 1.31669 0.00000 0.00000 -0.00009 -0.00009 1.31659 D38 -3.00536 0.00000 0.00000 -0.00007 -0.00007 -3.00543 D39 -0.97352 0.00000 0.00000 -0.00006 -0.00006 -0.97358 D40 1.10828 0.00000 0.00000 -0.00008 -0.00008 1.10820 D41 -3.08412 0.00000 0.00000 -0.00008 -0.00008 -3.08421 D42 -0.96706 0.00000 0.00000 -0.00007 -0.00007 -0.96713 D43 -1.30058 0.00000 0.00000 0.00000 0.00000 -1.30057 D44 0.79020 0.00000 0.00000 0.00000 0.00000 0.79021 D45 2.90727 0.00000 0.00000 0.00002 0.00002 2.90729 D46 -0.91015 0.00000 0.00000 0.00010 0.00010 -0.91005 D47 2.00308 0.00000 0.00000 -0.00001 -0.00001 2.00307 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-7.515323D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.56 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5208 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4355 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5043 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4301 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0867 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5011 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1733 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0906 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0862 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0873 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3885 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4271 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7459 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9107 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5054 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.672 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.674 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2926 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1347 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.3798 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.3338 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.627 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.9657 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.682 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.7407 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.1243 -DE/DX = 0.0 ! ! A15 A(5,6,21) 113.1634 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.9064 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.6276 -DE/DX = 0.0 ! ! A18 A(8,6,21) 114.0688 -DE/DX = 0.0 ! ! A19 A(6,8,10) 113.3964 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.4614 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.4767 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.2481 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.6824 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.1825 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.7769 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3277 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4592 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.3649 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.864 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.6302 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4296 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4347 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0596 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.8584 -DE/DX = 0.0 ! ! A35 A(9,20,19) 101.0852 -DE/DX = 0.0 ! ! A36 A(6,21,22) 110.5649 -DE/DX = 0.0 ! ! A37 A(21,22,23) 100.9522 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.1007 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 69.2276 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -170.1391 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.7718 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -170.8999 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -50.2666 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.9393 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -50.611 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 70.0223 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -46.2554 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -165.3609 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 62.9527 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -172.7821 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 68.1124 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -63.5739 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 65.0227 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -54.0828 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 174.2309 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.0268 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.2208 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 64.002 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -50.1448 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 70.6611 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -170.116 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 67.7571 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -171.4369 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.2141 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.7779 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.7763 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.3468 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -81.4561 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 139.6883 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 161.2815 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 22.4258 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 49.7822 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -89.0734 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 75.4405 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -172.1947 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -55.7787 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 63.4999 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -176.7073 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -55.4083 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -74.5175 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 45.2753 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 166.5743 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -52.1478 -DE/DX = 0.0 ! ! D47 D(6,21,22,23) 114.768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985951 0.552113 -1.220161 2 1 0 -1.813629 1.622815 -1.314024 3 1 0 -1.791699 0.080330 -2.183240 4 1 0 -3.028335 0.384455 -0.953779 5 6 0 -1.071467 -0.016467 -0.150871 6 6 0 0.419967 0.249371 -0.522936 7 1 0 0.516402 -0.025977 -1.576060 8 6 0 1.386164 -0.572139 0.286123 9 1 0 0.548564 -1.579682 0.617138 10 1 0 1.591308 -0.154074 1.267957 11 6 0 2.571934 -1.150445 -0.430033 12 1 0 3.212568 -0.348082 -0.811899 13 1 0 3.175395 -1.772585 0.228534 14 1 0 2.261066 -1.752441 -1.284647 15 6 0 -1.474007 0.462933 1.235124 16 1 0 -0.788923 0.121330 2.005777 17 1 0 -1.501383 1.549680 1.256669 18 1 0 -2.467647 0.077394 1.461853 19 8 0 -1.212965 -1.438969 -0.281882 20 8 0 -0.507690 -2.078197 0.728978 21 8 0 0.745319 1.640656 -0.583228 22 8 0 0.859056 2.186271 0.730546 23 1 0 1.792962 2.415604 0.752973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.089878 1.770671 0.000000 4 H 1.088868 1.771672 1.770123 0.000000 5 C 1.517545 2.142656 2.158385 2.152843 0.000000 6 C 2.523136 2.738817 2.770677 3.477738 1.559962 7 H 2.592802 2.866395 2.388996 3.622272 2.133678 8 C 3.860568 4.197257 4.077043 4.684040 2.557281 9 H 3.787344 4.423271 4.009313 4.372622 2.378651 10 H 4.414319 4.627911 4.838434 5.154341 3.020328 11 C 4.929230 5.263608 4.861052 5.830372 3.825991 12 H 5.291656 5.422105 5.206419 6.285349 4.347400 13 H 5.843152 6.228851 5.824257 6.673601 4.611262 14 H 4.832419 5.291158 4.537777 5.714329 3.924899 15 C 2.509674 2.821139 3.454349 2.685776 1.520805 16 H 3.467726 3.784912 4.307564 3.720642 2.179439 17 H 2.713786 2.590620 3.751833 2.928381 2.149143 18 H 2.765969 3.243695 3.707239 2.498787 2.135183 19 O 2.332869 3.286432 2.501673 2.659303 1.435513 20 O 3.592064 4.424570 3.845638 3.905122 2.311430 21 O 3.008395 2.661315 3.380993 3.994473 2.496739 22 O 3.817040 3.411890 4.466725 4.603835 3.058737 23 H 4.652530 4.231842 5.188896 5.503042 3.864824 6 7 8 9 10 6 C 0.000000 7 H 1.092788 0.000000 8 C 1.504324 2.126617 0.000000 9 H 2.159107 2.687964 1.351403 0.000000 10 H 2.177638 3.043068 1.086674 1.882349 0.000000 11 C 2.568867 2.608259 1.501122 2.318370 2.199444 12 H 2.870378 2.820815 2.142803 3.264338 2.644225 13 H 3.499342 3.657518 2.155396 2.662417 2.491849 14 H 2.824376 2.471730 2.150787 2.565014 3.085311 15 C 2.592977 3.479011 3.186308 2.940235 3.126969 16 H 2.805745 3.815119 2.858167 2.571115 2.507135 17 H 2.923934 3.818181 3.712412 3.795285 3.530955 18 H 3.508174 4.259595 4.081188 3.543582 4.070171 19 O 2.361159 2.581115 2.798124 1.982681 3.452087 20 O 2.800966 3.251703 2.459881 1.173328 2.898023 21 O 1.430092 1.953402 2.462299 3.442407 2.713603 22 O 2.348531 3.214325 2.843269 3.780432 2.510423 23 H 2.864546 3.607674 3.051236 4.186799 2.628521 11 12 13 14 15 11 C 0.000000 12 H 1.095454 0.000000 13 H 1.088547 1.764395 0.000000 14 H 1.090598 1.760986 1.768084 0.000000 15 C 4.663194 5.178034 5.256207 5.020747 0.000000 16 H 4.341192 4.916460 4.739339 4.862134 1.086250 17 H 5.169870 5.486512 5.828101 5.614118 1.087305 18 H 5.521250 6.133174 6.065264 5.766479 1.089663 19 O 3.798771 4.588714 4.430523 3.629421 2.446771 20 O 3.418789 4.382684 3.729472 3.439013 2.765374 21 O 3.339197 3.177214 4.267838 3.781876 3.101427 22 O 3.926139 3.786965 4.614107 4.641131 2.944092 23 H 3.837057 3.478803 4.441518 4.663005 3.836468 16 17 18 19 20 16 H 0.000000 17 H 1.763220 0.000000 18 H 1.765190 1.772961 0.000000 19 O 2.801381 3.373774 2.629486 0.000000 20 O 2.558755 3.798338 3.004182 1.388475 0.000000 21 O 3.371232 2.905370 4.116952 3.661937 4.137848 22 O 2.933604 2.500745 4.006136 4.296586 4.478134 23 H 3.674146 3.443290 4.911469 4.996425 5.048547 21 22 23 21 O 0.000000 22 O 1.427107 0.000000 23 H 1.866423 0.961914 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 -1.982727 0.582502 -1.199513 2 1 0 -1.797909 1.651764 -1.285696 3 1 0 -1.798429 0.116085 -2.167152 4 1 0 -3.025876 0.425290 -0.929775 5 6 0 -1.070472 -0.005525 -0.138872 6 6 0 0.422409 0.245293 -0.515536 7 1 0 0.510873 -0.022817 -1.571223 8 6 0 1.382174 -0.594191 0.282656 9 1 0 0.533939 -1.594179 0.609474 10 1 0 1.596672 -0.186443 1.266827 11 6 0 2.557710 -1.181017 -0.443373 12 1 0 3.206294 -0.383413 -0.821772 13 1 0 3.156512 -1.815589 0.207540 14 1 0 2.235836 -1.772417 -1.301304 15 6 0 -1.461087 0.467655 1.252662 16 1 0 -0.776788 0.111717 2.017504 17 1 0 -1.475247 1.554447 1.282909 18 1 0 -2.458299 0.092314 1.480810 19 8 0 -1.229707 -1.425134 -0.280471 20 8 0 -0.527753 -2.080818 0.722127 21 8 0 0.764263 1.632996 -0.566307 22 8 0 0.890364 2.166744 0.751209 23 1 0 1.827060 2.384634 0.771242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4378607 1.2868519 0.8935348 ********************************************************************** 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 -- -19.32884 -19.32226 -19.31741 -19.30919 -10.35655 Alpha occ. eigenvalues -- -10.35576 -10.31697 -10.29505 -10.27951 -10.27231 Alpha occ. eigenvalues -- -1.25000 -1.24464 -1.03652 -0.99744 -0.91144 Alpha occ. eigenvalues -- -0.86608 -0.79629 -0.79473 -0.71040 -0.68784 Alpha occ. eigenvalues -- -0.63767 -0.61040 -0.58470 -0.57905 -0.56537 Alpha occ. eigenvalues -- -0.54440 -0.54225 -0.51403 -0.50079 -0.49173 Alpha occ. eigenvalues -- -0.47631 -0.47350 -0.46462 -0.45354 -0.44898 Alpha occ. eigenvalues -- -0.43596 -0.42211 -0.39967 -0.36413 -0.34761 Alpha occ. eigenvalues -- -0.31098 Alpha virt. eigenvalues -- 0.02373 0.03517 0.03661 0.04062 0.05161 Alpha virt. eigenvalues -- 0.05266 0.05703 0.05880 0.06431 0.07558 Alpha virt. eigenvalues -- 0.07608 0.08051 0.08411 0.09178 0.10159 Alpha virt. eigenvalues -- 0.10820 0.10917 0.11241 0.11928 0.12505 Alpha virt. eigenvalues -- 0.12767 0.13048 0.13364 0.13721 0.14280 Alpha virt. eigenvalues -- 0.14463 0.15094 0.15409 0.15527 0.15838 Alpha virt. eigenvalues -- 0.16560 0.16823 0.17358 0.17595 0.18275 Alpha virt. eigenvalues -- 0.18729 0.19781 0.20050 0.20896 0.21088 Alpha virt. eigenvalues -- 0.21233 0.22587 0.22747 0.22890 0.23338 Alpha virt. eigenvalues -- 0.23858 0.24080 0.24783 0.25181 0.25744 Alpha virt. eigenvalues -- 0.26137 0.26834 0.27110 0.27438 0.27724 Alpha virt. eigenvalues -- 0.28364 0.28849 0.29170 0.29515 0.29737 Alpha virt. eigenvalues -- 0.30206 0.30885 0.31241 0.31735 0.32551 Alpha virt. eigenvalues -- 0.32873 0.33159 0.33641 0.34291 0.34951 Alpha virt. eigenvalues -- 0.35340 0.35765 0.36231 0.36347 0.36986 Alpha virt. eigenvalues -- 0.37415 0.37945 0.38029 0.38306 0.38735 Alpha virt. eigenvalues -- 0.38897 0.39495 0.39959 0.40268 0.40739 Alpha virt. eigenvalues -- 0.41530 0.41908 0.42288 0.42349 0.42726 Alpha virt. eigenvalues -- 0.43380 0.43432 0.44249 0.44873 0.45479 Alpha virt. eigenvalues -- 0.46126 0.46704 0.46868 0.46972 0.47534 Alpha virt. eigenvalues -- 0.47954 0.48336 0.48871 0.49403 0.49714 Alpha virt. eigenvalues -- 0.49781 0.50282 0.50889 0.51069 0.52110 Alpha virt. eigenvalues -- 0.52417 0.52984 0.53259 0.53588 0.54238 Alpha virt. eigenvalues -- 0.54500 0.55019 0.55721 0.56144 0.56637 Alpha virt. eigenvalues -- 0.57052 0.57254 0.57799 0.58263 0.59283 Alpha virt. eigenvalues -- 0.59695 0.60445 0.60890 0.61615 0.62196 Alpha virt. eigenvalues -- 0.62710 0.63087 0.63555 0.64288 0.64909 Alpha virt. eigenvalues -- 0.65795 0.66474 0.66905 0.67566 0.67806 Alpha virt. eigenvalues -- 0.68383 0.69497 0.69765 0.71427 0.72224 Alpha virt. eigenvalues -- 0.72444 0.72626 0.73775 0.74011 0.74864 Alpha virt. eigenvalues -- 0.75822 0.76510 0.76950 0.78068 0.78442 Alpha virt. eigenvalues -- 0.78502 0.79298 0.79583 0.80560 0.81472 Alpha virt. eigenvalues -- 0.81761 0.82395 0.82887 0.83516 0.83714 Alpha virt. eigenvalues -- 0.84020 0.84733 0.85907 0.86093 0.86986 Alpha virt. eigenvalues -- 0.87282 0.87443 0.88707 0.88885 0.89383 Alpha virt. eigenvalues -- 0.90005 0.90923 0.91373 0.91631 0.92494 Alpha virt. eigenvalues -- 0.92994 0.93324 0.93405 0.93860 0.94559 Alpha virt. eigenvalues -- 0.95004 0.95176 0.96289 0.96445 0.96827 Alpha virt. eigenvalues -- 0.97575 0.98704 0.99027 0.99781 0.99853 Alpha virt. eigenvalues -- 1.01151 1.01824 1.02109 1.02934 1.03565 Alpha virt. eigenvalues -- 1.03966 1.05016 1.05472 1.06119 1.06630 Alpha virt. eigenvalues -- 1.07508 1.07933 1.08121 1.09079 1.09514 Alpha virt. eigenvalues -- 1.10217 1.11316 1.11774 1.12244 1.12383 Alpha virt. eigenvalues -- 1.13515 1.14396 1.14802 1.15120 1.15723 Alpha virt. eigenvalues -- 1.16081 1.17393 1.17884 1.18473 1.18509 Alpha virt. eigenvalues -- 1.19061 1.20088 1.21142 1.21299 1.21864 Alpha virt. eigenvalues -- 1.22533 1.23585 1.24338 1.24494 1.25480 Alpha virt. eigenvalues -- 1.26159 1.27146 1.27515 1.27766 1.28921 Alpha virt. eigenvalues -- 1.29280 1.30417 1.31368 1.32007 1.33311 Alpha virt. eigenvalues -- 1.33492 1.33880 1.34260 1.35669 1.36096 Alpha virt. eigenvalues -- 1.36760 1.37187 1.38767 1.39131 1.39632 Alpha virt. eigenvalues -- 1.40109 1.40588 1.41737 1.41994 1.42702 Alpha virt. eigenvalues -- 1.42782 1.43604 1.44351 1.45137 1.46848 Alpha virt. eigenvalues -- 1.47676 1.48141 1.48202 1.49376 1.49642 Alpha virt. eigenvalues -- 1.50894 1.51283 1.52575 1.52773 1.53671 Alpha virt. eigenvalues -- 1.55599 1.55685 1.56324 1.56878 1.57828 Alpha virt. eigenvalues -- 1.58339 1.58678 1.59241 1.59579 1.59995 Alpha virt. eigenvalues -- 1.60644 1.61084 1.61807 1.62368 1.63251 Alpha virt. eigenvalues -- 1.63805 1.64701 1.65223 1.65532 1.66267 Alpha virt. eigenvalues -- 1.66930 1.67166 1.67905 1.68680 1.69460 Alpha virt. eigenvalues -- 1.70579 1.71012 1.71372 1.71965 1.72475 Alpha virt. eigenvalues -- 1.73537 1.73995 1.74810 1.75833 1.76150 Alpha virt. eigenvalues -- 1.77444 1.78039 1.78550 1.79364 1.79933 Alpha virt. eigenvalues -- 1.80934 1.81842 1.82445 1.82610 1.83375 Alpha virt. eigenvalues -- 1.83879 1.84089 1.85126 1.86356 1.86613 Alpha virt. eigenvalues -- 1.87210 1.88809 1.89545 1.90295 1.91430 Alpha virt. eigenvalues -- 1.92204 1.93070 1.93313 1.93823 1.95193 Alpha virt. eigenvalues -- 1.96258 1.96525 1.97438 1.98491 1.99103 Alpha virt. eigenvalues -- 2.00646 2.00784 2.02728 2.03446 2.04089 Alpha virt. eigenvalues -- 2.05203 2.06467 2.06674 2.08367 2.08660 Alpha virt. eigenvalues -- 2.10096 2.10270 2.10924 2.12381 2.12828 Alpha virt. eigenvalues -- 2.13141 2.14350 2.14983 2.16453 2.17248 Alpha virt. eigenvalues -- 2.18060 2.18397 2.20156 2.21124 2.21777 Alpha virt. eigenvalues -- 2.22783 2.23210 2.24454 2.25468 2.26011 Alpha virt. eigenvalues -- 2.26991 2.28490 2.29022 2.29921 2.30519 Alpha virt. eigenvalues -- 2.32016 2.32597 2.33935 2.36220 2.36548 Alpha virt. eigenvalues -- 2.38359 2.38848 2.40243 2.41555 2.42274 Alpha virt. eigenvalues -- 2.43297 2.44148 2.45759 2.46501 2.46805 Alpha virt. eigenvalues -- 2.48719 2.50723 2.52689 2.54346 2.54596 Alpha virt. eigenvalues -- 2.56715 2.58513 2.58647 2.60425 2.62820 Alpha virt. eigenvalues -- 2.64412 2.65650 2.66178 2.67756 2.69835 Alpha virt. eigenvalues -- 2.72059 2.73122 2.73602 2.76030 2.77085 Alpha virt. eigenvalues -- 2.78935 2.80119 2.81413 2.83860 2.85766 Alpha virt. eigenvalues -- 2.86628 2.89082 2.91062 2.91980 2.92942 Alpha virt. eigenvalues -- 2.94780 2.98045 2.99826 3.00603 3.00869 Alpha virt. eigenvalues -- 3.02855 3.05908 3.06448 3.08628 3.10173 Alpha virt. eigenvalues -- 3.12164 3.13491 3.14553 3.15066 3.17652 Alpha virt. eigenvalues -- 3.20218 3.21347 3.24153 3.24907 3.26739 Alpha virt. eigenvalues -- 3.27265 3.28832 3.30037 3.31044 3.33479 Alpha virt. eigenvalues -- 3.34694 3.35647 3.36681 3.39708 3.41307 Alpha virt. eigenvalues -- 3.41841 3.43401 3.43941 3.44479 3.45978 Alpha virt. eigenvalues -- 3.46692 3.48029 3.48376 3.48988 3.51065 Alpha virt. eigenvalues -- 3.51280 3.53038 3.53617 3.54467 3.56312 Alpha virt. eigenvalues -- 3.57780 3.58929 3.60011 3.61113 3.61644 Alpha virt. eigenvalues -- 3.62528 3.63616 3.64050 3.64895 3.66203 Alpha virt. eigenvalues -- 3.68102 3.68914 3.69830 3.70951 3.71004 Alpha virt. eigenvalues -- 3.71996 3.73487 3.73844 3.75430 3.76452 Alpha virt. eigenvalues -- 3.77489 3.77545 3.79916 3.81092 3.81718 Alpha virt. eigenvalues -- 3.82671 3.83390 3.84638 3.85950 3.86843 Alpha virt. eigenvalues -- 3.87825 3.88280 3.89689 3.91761 3.93259 Alpha virt. eigenvalues -- 3.94059 3.94897 3.96373 3.96486 3.97671 Alpha virt. eigenvalues -- 4.00176 4.00924 4.01996 4.02940 4.03839 Alpha virt. eigenvalues -- 4.05605 4.06180 4.07842 4.08279 4.10036 Alpha virt. eigenvalues -- 4.11150 4.11569 4.13019 4.14613 4.15445 Alpha virt. eigenvalues -- 4.16051 4.17267 4.17563 4.18901 4.19583 Alpha virt. eigenvalues -- 4.20755 4.21927 4.23925 4.26064 4.27800 Alpha virt. eigenvalues -- 4.28233 4.28924 4.31290 4.32614 4.33803 Alpha virt. eigenvalues -- 4.34634 4.36860 4.37568 4.38397 4.38872 Alpha virt. eigenvalues -- 4.41675 4.41826 4.42726 4.44506 4.44820 Alpha virt. eigenvalues -- 4.45737 4.47318 4.49464 4.51918 4.52441 Alpha virt. eigenvalues -- 4.53306 4.54591 4.56563 4.57964 4.58733 Alpha virt. eigenvalues -- 4.60634 4.61407 4.62496 4.63333 4.63910 Alpha virt. eigenvalues -- 4.64905 4.67260 4.68223 4.68821 4.70243 Alpha virt. eigenvalues -- 4.71368 4.72645 4.74757 4.75625 4.76342 Alpha virt. eigenvalues -- 4.79097 4.79919 4.81310 4.81924 4.85300 Alpha virt. eigenvalues -- 4.86044 4.87007 4.90210 4.91732 4.92761 Alpha virt. eigenvalues -- 4.95006 4.97245 4.97314 4.99162 4.99516 Alpha virt. eigenvalues -- 5.01398 5.03101 5.04407 5.05657 5.06133 Alpha virt. eigenvalues -- 5.07510 5.08257 5.09735 5.10455 5.10794 Alpha virt. eigenvalues -- 5.14084 5.14380 5.15965 5.17854 5.18907 Alpha virt. eigenvalues -- 5.19184 5.21511 5.22966 5.24868 5.26241 Alpha virt. eigenvalues -- 5.27308 5.28941 5.29502 5.32891 5.33414 Alpha virt. eigenvalues -- 5.34366 5.35777 5.37140 5.38862 5.41408 Alpha virt. eigenvalues -- 5.41950 5.42709 5.46661 5.48220 5.48358 Alpha virt. eigenvalues -- 5.51291 5.52743 5.55966 5.56564 5.57516 Alpha virt. eigenvalues -- 5.61022 5.61170 5.64714 5.66789 5.68632 Alpha virt. eigenvalues -- 5.71105 5.76524 5.80272 5.80627 5.84982 Alpha virt. eigenvalues -- 5.85422 5.86867 5.89231 5.90730 5.94119 Alpha virt. eigenvalues -- 5.95399 5.98256 5.98990 6.02286 6.03965 Alpha virt. eigenvalues -- 6.07276 6.11284 6.12061 6.12423 6.13091 Alpha virt. eigenvalues -- 6.24094 6.29471 6.30174 6.33942 6.37770 Alpha virt. eigenvalues -- 6.40871 6.43709 6.45208 6.49234 6.51216 Alpha virt. eigenvalues -- 6.55359 6.58007 6.58967 6.60931 6.63909 Alpha virt. eigenvalues -- 6.66927 6.67371 6.69766 6.70750 6.74636 Alpha virt. eigenvalues -- 6.76467 6.76518 6.77534 6.79895 6.83091 Alpha virt. eigenvalues -- 6.86381 6.90321 6.93584 6.96849 7.00161 Alpha virt. eigenvalues -- 7.01495 7.03508 7.05844 7.08619 7.08969 Alpha virt. eigenvalues -- 7.10402 7.13814 7.15208 7.15832 7.18056 Alpha virt. eigenvalues -- 7.22976 7.27504 7.31275 7.36633 7.44841 Alpha virt. eigenvalues -- 7.48553 7.52800 7.58489 7.62649 7.64142 Alpha virt. eigenvalues -- 7.76184 7.88407 7.90477 8.01788 8.11374 Alpha virt. eigenvalues -- 8.23391 8.37711 8.50328 14.61244 15.36404 Alpha virt. eigenvalues -- 15.62449 16.17457 17.41561 17.76946 18.22467 Alpha virt. eigenvalues -- 18.34188 18.78471 19.87188 Beta occ. eigenvalues -- -19.32775 -19.32231 -19.31580 -19.29833 -10.35631 Beta occ. eigenvalues -- -10.35595 -10.30949 -10.29518 -10.27953 -10.27228 Beta occ. eigenvalues -- -1.24764 -1.23236 -1.03420 -0.98107 -0.89893 Beta occ. eigenvalues -- -0.85984 -0.79558 -0.79234 -0.69815 -0.68042 Beta occ. eigenvalues -- -0.63329 -0.60305 -0.57642 -0.57299 -0.55733 Beta occ. eigenvalues -- -0.53987 -0.53020 -0.50265 -0.49636 -0.48566 Beta occ. eigenvalues -- -0.47414 -0.47093 -0.46164 -0.45114 -0.44380 Beta occ. eigenvalues -- -0.42282 -0.41294 -0.39155 -0.35955 -0.33020 Beta virt. eigenvalues -- -0.05014 0.02458 0.03550 0.03727 0.04122 Beta virt. eigenvalues -- 0.05242 0.05298 0.05777 0.05915 0.06539 Beta virt. eigenvalues -- 0.07594 0.07664 0.08143 0.08476 0.09258 Beta virt. eigenvalues -- 0.10273 0.10894 0.10992 0.11350 0.11988 Beta virt. eigenvalues -- 0.12562 0.12828 0.13148 0.13433 0.13843 Beta virt. eigenvalues -- 0.14329 0.14767 0.15187 0.15457 0.15691 Beta virt. eigenvalues -- 0.15912 0.16680 0.16942 0.17423 0.17697 Beta virt. eigenvalues -- 0.18368 0.18840 0.19897 0.20178 0.21035 Beta virt. eigenvalues -- 0.21257 0.21470 0.22700 0.22957 0.23015 Beta virt. eigenvalues -- 0.23506 0.23945 0.24197 0.24925 0.25330 Beta virt. eigenvalues -- 0.25854 0.26368 0.27048 0.27320 0.27508 Beta virt. eigenvalues -- 0.27810 0.28633 0.28981 0.29259 0.29615 Beta virt. eigenvalues -- 0.29822 0.30382 0.31039 0.31404 0.31878 Beta virt. eigenvalues -- 0.32644 0.32984 0.33279 0.33722 0.34344 Beta virt. eigenvalues -- 0.35007 0.35577 0.35911 0.36336 0.36557 Beta virt. eigenvalues -- 0.37035 0.37516 0.38080 0.38164 0.38437 Beta virt. eigenvalues -- 0.38946 0.39032 0.39550 0.40032 0.40535 Beta virt. eigenvalues -- 0.40856 0.41613 0.42033 0.42422 0.42573 Beta virt. eigenvalues -- 0.42868 0.43512 0.43671 0.44302 0.44957 Beta virt. eigenvalues -- 0.45661 0.46207 0.46820 0.46968 0.47138 Beta virt. eigenvalues -- 0.47663 0.48066 0.48532 0.48950 0.49484 Beta virt. eigenvalues -- 0.49841 0.49933 0.50367 0.50977 0.51092 Beta virt. eigenvalues -- 0.52181 0.52584 0.53054 0.53346 0.53658 Beta virt. eigenvalues -- 0.54282 0.54611 0.55716 0.55817 0.56347 Beta virt. eigenvalues -- 0.56738 0.57213 0.57387 0.57878 0.58471 Beta virt. eigenvalues -- 0.59381 0.59761 0.60506 0.60905 0.61715 Beta virt. eigenvalues -- 0.62336 0.62778 0.63321 0.63652 0.64398 Beta virt. eigenvalues -- 0.65030 0.65866 0.66565 0.66955 0.67660 Beta virt. eigenvalues -- 0.67855 0.68436 0.69588 0.69868 0.71510 Beta virt. eigenvalues -- 0.72276 0.72476 0.72746 0.73837 0.74073 Beta virt. eigenvalues -- 0.74941 0.75866 0.76542 0.77009 0.78152 Beta virt. eigenvalues -- 0.78520 0.78567 0.79521 0.79689 0.80598 Beta virt. eigenvalues -- 0.81610 0.81862 0.82472 0.82960 0.83607 Beta virt. eigenvalues -- 0.83740 0.84105 0.84787 0.86028 0.86220 Beta virt. eigenvalues -- 0.87112 0.87384 0.87513 0.88821 0.89002 Beta virt. eigenvalues -- 0.89509 0.90091 0.90984 0.91428 0.91651 Beta virt. eigenvalues -- 0.92567 0.93077 0.93418 0.93519 0.93923 Beta virt. eigenvalues -- 0.94650 0.95078 0.95271 0.96340 0.96542 Beta virt. eigenvalues -- 0.96934 0.97689 0.98884 0.99105 0.99875 Beta virt. eigenvalues -- 0.99926 1.01210 1.01962 1.02358 1.02964 Beta virt. eigenvalues -- 1.03684 1.04087 1.05183 1.05508 1.06245 Beta virt. eigenvalues -- 1.06716 1.07570 1.08012 1.08216 1.09176 Beta virt. eigenvalues -- 1.09674 1.10344 1.11382 1.11894 1.12265 Beta virt. eigenvalues -- 1.12448 1.13599 1.14429 1.14869 1.15179 Beta virt. eigenvalues -- 1.15793 1.16128 1.17442 1.17978 1.18524 Beta virt. eigenvalues -- 1.18602 1.19114 1.20191 1.21234 1.21369 Beta virt. eigenvalues -- 1.21893 1.22715 1.23693 1.24484 1.24641 Beta virt. eigenvalues -- 1.25531 1.26199 1.27250 1.27566 1.27794 Beta virt. eigenvalues -- 1.28983 1.29314 1.30472 1.31383 1.32117 Beta virt. eigenvalues -- 1.33385 1.33565 1.33932 1.34308 1.35770 Beta virt. eigenvalues -- 1.36147 1.36786 1.37257 1.38803 1.39174 Beta virt. eigenvalues -- 1.39702 1.40153 1.40678 1.41809 1.42021 Beta virt. eigenvalues -- 1.42846 1.42872 1.43672 1.44417 1.45236 Beta virt. eigenvalues -- 1.46938 1.47786 1.48229 1.48270 1.49492 Beta virt. eigenvalues -- 1.49746 1.51012 1.51358 1.52702 1.52942 Beta virt. eigenvalues -- 1.53735 1.55709 1.55812 1.56523 1.56955 Beta virt. eigenvalues -- 1.57956 1.58484 1.58783 1.59318 1.59609 Beta virt. eigenvalues -- 1.60054 1.60852 1.61296 1.61919 1.62415 Beta virt. eigenvalues -- 1.63366 1.63924 1.64823 1.65285 1.65626 Beta virt. eigenvalues -- 1.66511 1.67103 1.67350 1.68019 1.68729 Beta virt. eigenvalues -- 1.69599 1.70719 1.71197 1.71549 1.72050 Beta virt. eigenvalues -- 1.72556 1.73756 1.74185 1.74883 1.75932 Beta virt. eigenvalues -- 1.76212 1.77665 1.78189 1.78853 1.79427 Beta virt. eigenvalues -- 1.80018 1.81175 1.81957 1.82568 1.82791 Beta virt. eigenvalues -- 1.83499 1.84073 1.84249 1.85280 1.86445 Beta virt. eigenvalues -- 1.86816 1.87369 1.88881 1.89634 1.90455 Beta virt. eigenvalues -- 1.91559 1.92377 1.93246 1.93479 1.94033 Beta virt. eigenvalues -- 1.95315 1.96409 1.96690 1.97534 1.98718 Beta virt. eigenvalues -- 1.99217 2.00753 2.01035 2.02805 2.03528 Beta virt. eigenvalues -- 2.04250 2.05312 2.06636 2.06805 2.08605 Beta virt. eigenvalues -- 2.08837 2.10202 2.10506 2.11060 2.12621 Beta virt. eigenvalues -- 2.12942 2.13296 2.14509 2.15086 2.16635 Beta virt. eigenvalues -- 2.17503 2.18155 2.18544 2.20267 2.21311 Beta virt. eigenvalues -- 2.21930 2.22886 2.23443 2.24719 2.25700 Beta virt. eigenvalues -- 2.26254 2.27305 2.28683 2.29214 2.30015 Beta virt. eigenvalues -- 2.30598 2.32362 2.32947 2.34113 2.36467 Beta virt. eigenvalues -- 2.36749 2.38501 2.39032 2.40446 2.41706 Beta virt. eigenvalues -- 2.42402 2.43550 2.44338 2.45966 2.46812 Beta virt. eigenvalues -- 2.47009 2.48925 2.51049 2.52861 2.54569 Beta virt. eigenvalues -- 2.54783 2.57033 2.58763 2.58863 2.60648 Beta virt. eigenvalues -- 2.63278 2.64615 2.65938 2.66539 2.68114 Beta virt. eigenvalues -- 2.69998 2.72231 2.73307 2.73797 2.76134 Beta virt. eigenvalues -- 2.77316 2.79147 2.80514 2.81677 2.84254 Beta virt. eigenvalues -- 2.86162 2.86814 2.89273 2.91138 2.92273 Beta virt. eigenvalues -- 2.93116 2.95088 2.98502 3.00297 3.00818 Beta virt. eigenvalues -- 3.01223 3.03142 3.06149 3.06837 3.08789 Beta virt. eigenvalues -- 3.10351 3.12356 3.13726 3.14710 3.15246 Beta virt. eigenvalues -- 3.17951 3.20399 3.21492 3.24470 3.25121 Beta virt. eigenvalues -- 3.26857 3.27662 3.28991 3.30306 3.31331 Beta virt. eigenvalues -- 3.33822 3.34849 3.35830 3.37146 3.39910 Beta virt. eigenvalues -- 3.41504 3.42056 3.43710 3.44053 3.44684 Beta virt. eigenvalues -- 3.46123 3.46873 3.48413 3.48674 3.49259 Beta virt. eigenvalues -- 3.51346 3.51507 3.53289 3.54060 3.54599 Beta virt. eigenvalues -- 3.56522 3.57996 3.59105 3.60249 3.61539 Beta virt. eigenvalues -- 3.61882 3.62883 3.63823 3.64243 3.65043 Beta virt. eigenvalues -- 3.66678 3.68254 3.69154 3.69991 3.71181 Beta virt. eigenvalues -- 3.71347 3.72223 3.73697 3.74289 3.75692 Beta virt. eigenvalues -- 3.76683 3.77680 3.77799 3.80168 3.81395 Beta virt. eigenvalues -- 3.81918 3.82876 3.83731 3.84780 3.86347 Beta virt. eigenvalues -- 3.86983 3.88081 3.88531 3.89980 3.92017 Beta virt. eigenvalues -- 3.93702 3.94225 3.95008 3.96571 3.96815 Beta virt. eigenvalues -- 3.98108 4.00334 4.01071 4.02105 4.03065 Beta virt. eigenvalues -- 4.04011 4.05763 4.06407 4.08097 4.08659 Beta virt. eigenvalues -- 4.10381 4.11366 4.11745 4.13214 4.14846 Beta virt. eigenvalues -- 4.15831 4.16476 4.17604 4.17765 4.19084 Beta virt. eigenvalues -- 4.19752 4.20992 4.22171 4.24477 4.26245 Beta virt. eigenvalues -- 4.28067 4.28563 4.29181 4.31752 4.32724 Beta virt. eigenvalues -- 4.34055 4.34943 4.37126 4.37798 4.38595 Beta virt. eigenvalues -- 4.38977 4.41980 4.42146 4.43154 4.44784 Beta virt. eigenvalues -- 4.45052 4.45943 4.47481 4.49684 4.52099 Beta virt. eigenvalues -- 4.52580 4.53455 4.54734 4.56738 4.58136 Beta virt. eigenvalues -- 4.58850 4.61234 4.61525 4.62707 4.63681 Beta virt. eigenvalues -- 4.64043 4.65104 4.67322 4.68444 4.68913 Beta virt. eigenvalues -- 4.70377 4.71461 4.72742 4.74977 4.75795 Beta virt. eigenvalues -- 4.76493 4.79286 4.80099 4.81467 4.82150 Beta virt. eigenvalues -- 4.85695 4.86202 4.87216 4.90396 4.92082 Beta virt. eigenvalues -- 4.93100 4.95201 4.97388 4.97612 4.99392 Beta virt. eigenvalues -- 4.99706 5.01615 5.03205 5.04614 5.05798 Beta virt. eigenvalues -- 5.06287 5.07991 5.08391 5.09977 5.10636 Beta virt. eigenvalues -- 5.10946 5.14258 5.14702 5.16037 5.17976 Beta virt. eigenvalues -- 5.19018 5.19318 5.21602 5.23082 5.25058 Beta virt. eigenvalues -- 5.26329 5.27534 5.29179 5.29822 5.33004 Beta virt. eigenvalues -- 5.33497 5.34684 5.35884 5.37355 5.38990 Beta virt. eigenvalues -- 5.41675 5.42140 5.42848 5.46757 5.48388 Beta virt. eigenvalues -- 5.48476 5.51561 5.52995 5.56189 5.56765 Beta virt. eigenvalues -- 5.57709 5.61061 5.61344 5.64913 5.67153 Beta virt. eigenvalues -- 5.68950 5.71383 5.76946 5.80683 5.80918 Beta virt. eigenvalues -- 5.85770 5.85878 5.87207 5.89360 5.91091 Beta virt. eigenvalues -- 5.94313 5.95496 5.98484 5.99172 6.02519 Beta virt. eigenvalues -- 6.04174 6.07444 6.11425 6.12242 6.12678 Beta virt. eigenvalues -- 6.13364 6.24179 6.30046 6.30387 6.34140 Beta virt. eigenvalues -- 6.38210 6.41740 6.43833 6.45566 6.49778 Beta virt. eigenvalues -- 6.51823 6.55705 6.58397 6.59225 6.61051 Beta virt. eigenvalues -- 6.64051 6.67186 6.68313 6.70045 6.71511 Beta virt. eigenvalues -- 6.75741 6.76749 6.76847 6.78034 6.80167 Beta virt. eigenvalues -- 6.83275 6.86716 6.90424 6.93636 6.98699 Beta virt. eigenvalues -- 7.00375 7.01561 7.03906 7.06081 7.09203 Beta virt. eigenvalues -- 7.10071 7.10940 7.14385 7.15944 7.16842 Beta virt. eigenvalues -- 7.19148 7.23721 7.29417 7.32068 7.37011 Beta virt. eigenvalues -- 7.46209 7.49059 7.53759 7.59394 7.63303 Beta virt. eigenvalues -- 7.65693 7.76444 7.88960 7.91498 8.04018 Beta virt. eigenvalues -- 8.12795 8.23480 8.37794 8.50842 14.62602 Beta virt. eigenvalues -- 15.36555 15.62524 16.17670 17.41922 17.76993 Beta virt. eigenvalues -- 18.22583 18.34224 18.78976 19.87288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.363899 0.419486 0.530934 0.395130 -0.877481 -0.071255 2 H 0.419486 0.376987 0.003854 -0.012991 -0.040001 -0.024904 3 H 0.530934 0.003854 0.432633 -0.016205 -0.083244 -0.089750 4 H 0.395130 -0.012991 -0.016205 0.397153 -0.042595 0.029682 5 C -0.877481 -0.040001 -0.083244 -0.042595 7.265009 -0.835810 6 C -0.071255 -0.024904 -0.089750 0.029682 -0.835810 7.645899 7 H -0.148929 -0.027576 -0.050303 0.007571 -0.232706 0.336144 8 C -0.034350 0.008638 0.014251 -0.006849 0.278944 -0.529509 9 H 0.003912 0.000561 -0.000190 0.000797 -0.030718 0.070111 10 H -0.002337 -0.000154 0.003039 -0.001021 0.058864 -0.302221 11 C -0.004315 -0.000983 -0.000392 -0.000486 -0.029974 -0.049033 12 H 0.000249 -0.000048 0.000051 0.000012 0.003599 -0.039632 13 H 0.000733 0.000051 -0.000428 0.000020 -0.019559 0.026051 14 H 0.000296 -0.000100 0.001094 -0.000067 0.024617 -0.034256 15 C -0.144417 -0.009605 0.001395 -0.029871 -0.714003 -0.125542 16 H 0.022445 -0.002454 0.002628 0.001181 -0.106769 -0.024110 17 H -0.031671 0.000357 -0.003029 -0.004483 0.080959 -0.010990 18 H -0.033601 0.002111 -0.005154 -0.004428 -0.131266 -0.000655 19 O 0.040535 0.000916 0.022606 0.001038 -0.666523 0.166016 20 O 0.003342 0.002147 -0.004946 -0.000676 -0.045042 0.154613 21 O 0.014353 0.014866 0.001757 0.001383 0.127286 -0.680339 22 O -0.002147 0.002511 -0.001695 0.002044 0.065369 -0.114771 23 H 0.001671 -0.000354 0.000674 -0.000287 -0.013925 -0.010893 7 8 9 10 11 12 1 C -0.148929 -0.034350 0.003912 -0.002337 -0.004315 0.000249 2 H -0.027576 0.008638 0.000561 -0.000154 -0.000983 -0.000048 3 H -0.050303 0.014251 -0.000190 0.003039 -0.000392 0.000051 4 H 0.007571 -0.006849 0.000797 -0.001021 -0.000486 0.000012 5 C -0.232706 0.278944 -0.030718 0.058864 -0.029974 0.003599 6 C 0.336144 -0.529509 0.070111 -0.302221 -0.049033 -0.039632 7 H 0.972393 -0.306374 -0.008434 -0.009846 0.018487 -0.003444 8 C -0.306374 6.822658 0.072159 0.458525 -0.239145 -0.005248 9 H -0.008434 0.072159 0.394400 -0.004980 -0.022606 -0.001264 10 H -0.009846 0.458525 -0.004980 0.649124 -0.165442 0.006646 11 C 0.018487 -0.239145 -0.022606 -0.165442 6.281106 0.402156 12 H -0.003444 -0.005248 -0.001264 0.006646 0.402156 0.341556 13 H 0.008612 -0.078501 -0.007779 -0.038393 0.481851 -0.005027 14 H -0.023524 0.021231 -0.003159 -0.003476 0.383656 0.009644 15 C 0.019649 -0.016180 -0.008473 0.010736 -0.002551 -0.000586 16 H 0.006245 0.003904 -0.002585 -0.008196 0.000859 -0.000087 17 H 0.001259 0.009759 -0.003125 -0.004920 0.001358 -0.000124 18 H 0.001691 0.001951 -0.000120 -0.000689 0.000234 0.000012 19 O 0.024339 0.081484 0.040371 0.013507 0.002671 -0.000252 20 O 0.005548 -0.311586 0.044238 -0.042589 -0.002594 0.001285 21 O 0.017856 0.055283 -0.004162 0.033701 -0.002233 0.015003 22 O 0.000693 -0.011884 -0.012130 -0.043058 0.019046 0.000228 23 H -0.003319 0.022813 -0.001395 0.001497 0.005332 0.001188 13 14 15 16 17 18 1 C 0.000733 0.000296 -0.144417 0.022445 -0.031671 -0.033601 2 H 0.000051 -0.000100 -0.009605 -0.002454 0.000357 0.002111 3 H -0.000428 0.001094 0.001395 0.002628 -0.003029 -0.005154 4 H 0.000020 -0.000067 -0.029871 0.001181 -0.004483 -0.004428 5 C -0.019559 0.024617 -0.714003 -0.106769 0.080959 -0.131266 6 C 0.026051 -0.034256 -0.125542 -0.024110 -0.010990 -0.000655 7 H 0.008612 -0.023524 0.019649 0.006245 0.001259 0.001691 8 C -0.078501 0.021231 -0.016180 0.003904 0.009759 0.001951 9 H -0.007779 -0.003159 -0.008473 -0.002585 -0.003125 -0.000120 10 H -0.038393 -0.003476 0.010736 -0.008196 -0.004920 -0.000689 11 C 0.481851 0.383656 -0.002551 0.000859 0.001358 0.000234 12 H -0.005027 0.009644 -0.000586 -0.000087 -0.000124 0.000012 13 H 0.430154 -0.023704 0.000567 0.000494 -0.000023 -0.000113 14 H -0.023704 0.378025 0.000167 -0.000599 0.000243 0.000118 15 C 0.000567 0.000167 6.942793 0.441768 0.306158 0.532448 16 H 0.000494 -0.000599 0.441768 0.380496 -0.012995 -0.002392 17 H -0.000023 0.000243 0.306158 -0.012995 0.384786 0.001459 18 H -0.000113 0.000118 0.532448 -0.002392 0.001459 0.413077 19 O 0.002959 -0.001130 0.113784 -0.001105 -0.008304 -0.004232 20 O -0.003468 -0.002315 -0.041217 0.016204 -0.003149 0.005354 21 O 0.000439 -0.006678 0.055112 -0.000669 0.012347 0.004016 22 O 0.003410 -0.000390 -0.019965 0.015978 -0.038782 0.001685 23 H -0.000091 0.000311 0.004779 0.003396 0.004885 -0.000068 19 20 21 22 23 1 C 0.040535 0.003342 0.014353 -0.002147 0.001671 2 H 0.000916 0.002147 0.014866 0.002511 -0.000354 3 H 0.022606 -0.004946 0.001757 -0.001695 0.000674 4 H 0.001038 -0.000676 0.001383 0.002044 -0.000287 5 C -0.666523 -0.045042 0.127286 0.065369 -0.013925 6 C 0.166016 0.154613 -0.680339 -0.114771 -0.010893 7 H 0.024339 0.005548 0.017856 0.000693 -0.003319 8 C 0.081484 -0.311586 0.055283 -0.011884 0.022813 9 H 0.040371 0.044238 -0.004162 -0.012130 -0.001395 10 H 0.013507 -0.042589 0.033701 -0.043058 0.001497 11 C 0.002671 -0.002594 -0.002233 0.019046 0.005332 12 H -0.000252 0.001285 0.015003 0.000228 0.001188 13 H 0.002959 -0.003468 0.000439 0.003410 -0.000091 14 H -0.001130 -0.002315 -0.006678 -0.000390 0.000311 15 C 0.113784 -0.041217 0.055112 -0.019965 0.004779 16 H -0.001105 0.016204 -0.000669 0.015978 0.003396 17 H -0.008304 -0.003149 0.012347 -0.038782 0.004885 18 H -0.004232 0.005354 0.004016 0.001685 -0.000068 19 O 9.088275 -0.310484 0.009890 -0.000985 0.000380 20 O -0.310484 9.116702 0.000487 -0.002653 -0.000231 21 O 0.009890 0.000487 9.105498 -0.175348 0.027909 22 O -0.000985 -0.002653 -0.175348 8.505589 0.084008 23 H 0.000380 -0.000231 0.027909 0.084008 0.760264 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026769 -0.006424 -0.001176 0.006282 -0.046818 0.034688 2 H -0.006424 0.002334 0.001313 -0.002710 0.013845 -0.009377 3 H -0.001176 0.001313 -0.000827 -0.001141 0.000868 0.000461 4 H 0.006282 -0.002710 -0.001141 0.004676 -0.017213 0.009299 5 C -0.046818 0.013845 0.000868 -0.017213 0.128919 -0.080188 6 C 0.034688 -0.009377 0.000461 0.009299 -0.080188 0.142625 7 H 0.003776 -0.000970 -0.000041 0.000967 -0.018634 0.030179 8 C -0.021513 0.002249 -0.000452 -0.002901 0.055065 -0.168105 9 H 0.000700 -0.000339 -0.000302 0.000238 -0.007552 0.020957 10 H -0.001759 0.000256 -0.000023 -0.000271 0.002786 -0.014080 11 C -0.001115 0.000030 0.000114 -0.000049 0.006019 -0.010124 12 H -0.000042 -0.000008 0.000020 -0.000009 -0.000210 0.000514 13 H 0.000159 -0.000004 0.000002 0.000023 0.000820 0.001511 14 H -0.000452 0.000079 -0.000018 -0.000086 0.000868 0.000787 15 C 0.001379 0.000006 -0.000034 0.000131 -0.010011 0.030285 16 H 0.000169 -0.000001 0.000043 0.000071 -0.000281 -0.001394 17 H -0.001494 0.000341 0.000162 -0.000584 0.009904 -0.011176 18 H 0.000946 -0.000227 0.000034 0.000424 -0.007016 0.005480 19 O 0.002915 -0.000867 -0.000264 0.003775 -0.003353 -0.029200 20 O 0.008339 -0.000622 0.000219 0.000723 -0.007935 0.058710 21 O -0.001904 0.000559 0.000295 -0.000818 0.005974 -0.034943 22 O -0.000071 0.000024 -0.000038 0.000044 -0.001081 0.004070 23 H -0.000071 -0.000005 -0.000004 0.000003 0.000226 -0.001043 7 8 9 10 11 12 1 C 0.003776 -0.021513 0.000700 -0.001759 -0.001115 -0.000042 2 H -0.000970 0.002249 -0.000339 0.000256 0.000030 -0.000008 3 H -0.000041 -0.000452 -0.000302 -0.000023 0.000114 0.000020 4 H 0.000967 -0.002901 0.000238 -0.000271 -0.000049 -0.000009 5 C -0.018634 0.055065 -0.007552 0.002786 0.006019 -0.000210 6 C 0.030179 -0.168105 0.020957 -0.014080 -0.010124 0.000514 7 H -0.003122 -0.003285 0.000265 -0.002214 -0.003707 0.000375 8 C -0.003285 0.858797 -0.034789 0.026403 0.015492 -0.009479 9 H 0.000265 -0.034789 -0.094686 -0.007956 0.003799 -0.000948 10 H -0.002214 0.026403 -0.007956 -0.018714 0.010480 0.001115 11 C -0.003707 0.015492 0.003799 0.010480 -0.012251 0.015170 12 H 0.000375 -0.009479 -0.000948 0.001115 0.015170 0.014725 13 H 0.000199 0.000752 0.003835 -0.000406 -0.004848 -0.000746 14 H -0.000442 0.002036 -0.000040 0.000054 -0.000411 0.000280 15 C 0.000296 -0.021384 -0.000579 -0.001788 0.000615 0.000004 16 H -0.000254 0.005850 -0.001265 0.000122 -0.000045 -0.000057 17 H -0.000783 0.003511 -0.000438 0.000772 0.000150 -0.000002 18 H 0.000306 -0.001963 0.000336 -0.000446 -0.000005 0.000002 19 O -0.001661 0.053255 -0.004689 0.001258 0.000663 -0.000123 20 O 0.008252 -0.170804 -0.017808 -0.002489 -0.008082 0.000566 21 O -0.002179 0.006140 -0.002928 0.004747 0.002239 -0.000180 22 O -0.000017 0.000943 0.000074 -0.000652 -0.000709 -0.000031 23 H 0.000069 -0.001444 -0.000095 0.000006 0.000241 0.000049 13 14 15 16 17 18 1 C 0.000159 -0.000452 0.001379 0.000169 -0.001494 0.000946 2 H -0.000004 0.000079 0.000006 -0.000001 0.000341 -0.000227 3 H 0.000002 -0.000018 -0.000034 0.000043 0.000162 0.000034 4 H 0.000023 -0.000086 0.000131 0.000071 -0.000584 0.000424 5 C 0.000820 0.000868 -0.010011 -0.000281 0.009904 -0.007016 6 C 0.001511 0.000787 0.030285 -0.001394 -0.011176 0.005480 7 H 0.000199 -0.000442 0.000296 -0.000254 -0.000783 0.000306 8 C 0.000752 0.002036 -0.021384 0.005850 0.003511 -0.001963 9 H 0.003835 -0.000040 -0.000579 -0.001265 -0.000438 0.000336 10 H -0.000406 0.000054 -0.001788 0.000122 0.000772 -0.000446 11 C -0.004848 -0.000411 0.000615 -0.000045 0.000150 -0.000005 12 H -0.000746 0.000280 0.000004 -0.000057 -0.000002 0.000002 13 H 0.000377 0.001251 0.000091 0.000083 -0.000032 -0.000003 14 H 0.001251 0.004036 -0.000114 0.000021 0.000087 -0.000044 15 C 0.000091 -0.000114 -0.000474 -0.000444 -0.001961 0.001333 16 H 0.000083 0.000021 -0.000444 0.002435 -0.000356 -0.000379 17 H -0.000032 0.000087 -0.001961 -0.000356 0.001839 -0.001180 18 H -0.000003 -0.000044 0.001333 -0.000379 -0.001180 0.002946 19 O -0.000490 0.000116 -0.005288 0.001335 -0.000846 -0.000217 20 O 0.000766 -0.000504 0.007462 -0.004051 -0.000319 0.000768 21 O -0.000258 0.000285 -0.002321 -0.000301 0.001691 -0.000351 22 O 0.000065 -0.000067 -0.000445 0.000064 0.000008 0.000017 23 H -0.000005 0.000010 -0.000059 -0.000017 0.000047 0.000011 19 20 21 22 23 1 C 0.002915 0.008339 -0.001904 -0.000071 -0.000071 2 H -0.000867 -0.000622 0.000559 0.000024 -0.000005 3 H -0.000264 0.000219 0.000295 -0.000038 -0.000004 4 H 0.003775 0.000723 -0.000818 0.000044 0.000003 5 C -0.003353 -0.007935 0.005974 -0.001081 0.000226 6 C -0.029200 0.058710 -0.034943 0.004070 -0.001043 7 H -0.001661 0.008252 -0.002179 -0.000017 0.000069 8 C 0.053255 -0.170804 0.006140 0.000943 -0.001444 9 H -0.004689 -0.017808 -0.002928 0.000074 -0.000095 10 H 0.001258 -0.002489 0.004747 -0.000652 0.000006 11 C 0.000663 -0.008082 0.002239 -0.000709 0.000241 12 H -0.000123 0.000566 -0.000180 -0.000031 0.000049 13 H -0.000490 0.000766 -0.000258 0.000065 -0.000005 14 H 0.000116 -0.000504 0.000285 -0.000067 0.000010 15 C -0.005288 0.007462 -0.002321 -0.000445 -0.000059 16 H 0.001335 -0.004051 -0.000301 0.000064 -0.000017 17 H -0.000846 -0.000319 0.001691 0.000008 0.000047 18 H -0.000217 0.000768 -0.000351 0.000017 0.000011 19 O 0.080743 -0.044783 0.003229 -0.000300 0.000038 20 O -0.044783 0.581360 -0.004641 0.000779 -0.000017 21 O 0.003229 -0.004641 0.056998 0.001816 0.000480 22 O -0.000300 0.000779 0.001816 -0.004814 0.000512 23 H 0.000038 -0.000017 0.000480 0.000512 -0.000099 Mulliken charges and spin densities: 1 2 1 C -1.446483 0.003281 2 H 0.286685 -0.000519 3 H 0.240418 -0.000791 4 H 0.283950 0.000873 5 C 1.964970 0.025002 6 C 0.515156 -0.020065 7 H 0.393968 0.007375 8 C -0.311970 0.594374 9 H 0.484570 -0.144211 10 H 0.391684 -0.002800 11 C -1.077000 0.013666 12 H 0.274085 0.020982 13 H 0.221747 0.003143 14 H 0.279996 0.007732 15 C -1.316946 -0.003297 16 H 0.266366 0.001349 17 H 0.318023 -0.000659 18 H 0.218562 0.000772 19 O -0.615757 0.055247 20 O -0.578971 0.405891 21 O -0.627757 0.033630 22 O -0.276753 0.000191 23 H 0.111457 -0.001167 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.635429 0.002844 5 C 1.964970 0.025002 6 C 0.909123 -0.012690 8 C 0.079714 0.591574 11 C -0.301173 0.045524 15 C -0.513995 -0.001836 19 O -0.615757 0.055247 20 O -0.094401 0.261680 21 O -0.627757 0.033630 22 O -0.165295 -0.000975 Electronic spatial extent (au): = 1481.1701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5457 Y= 1.6195 Z= -0.1046 Tot= 3.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3040 YY= -68.4829 ZZ= -60.6766 XY= -1.9633 XZ= 2.1628 YZ= 2.1850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8505 YY= -7.3284 ZZ= 0.4779 XY= -1.9633 XZ= 2.1628 YZ= 2.1850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5686 YYY= 15.8208 ZZZ= 0.2716 XYY= 16.6729 XXY= 11.8728 XXZ= 5.9659 XZZ= 2.5716 YZZ= 0.5870 YYZ= 2.4215 XYZ= 4.2369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.6820 YYYY= -692.7689 ZZZZ= -314.0171 XXXY= 41.5488 XXXZ= 9.7442 YYYX= 30.7153 YYYZ= 13.4967 ZZZX= 6.6620 ZZZY= 4.0565 XXYY= -233.5510 XXZZ= -198.6789 YYZZ= -167.7225 XXYZ= 6.6080 YYXZ= 14.1594 ZZXY= 7.3821 N-N= 6.235141803170D+02 E-N=-2.505085677841D+03 KE= 5.340442460278D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00053 -0.60038 -0.21423 -0.20026 2 H(1) -0.00013 -0.59044 -0.21069 -0.19695 3 H(1) -0.00003 -0.13551 -0.04835 -0.04520 4 H(1) 0.00022 0.96976 0.34603 0.32348 5 C(13) -0.00271 -3.04428 -1.08628 -1.01546 6 C(13) 0.01581 17.77903 6.34400 5.93045 7 H(1) 0.00019 0.85599 0.30544 0.28553 8 C(13) 0.08512 95.69395 34.14598 31.92007 9 H(1) -0.02589 -115.71866 -41.29130 -38.59959 10 H(1) -0.00570 -25.47614 -9.09052 -8.49793 11 C(13) -0.00672 -7.55506 -2.69583 -2.52010 12 H(1) 0.01838 82.17255 29.32121 27.40981 13 H(1) 0.00153 6.85156 2.44481 2.28543 14 H(1) 0.00443 19.80210 7.06588 6.60527 15 C(13) 0.00050 0.56470 0.20150 0.18836 16 H(1) -0.00009 -0.42014 -0.14992 -0.14014 17 H(1) -0.00006 -0.28945 -0.10328 -0.09655 18 H(1) 0.00061 2.71618 0.96920 0.90602 19 O(17) 0.02254 -13.66613 -4.87642 -4.55853 20 O(17) 0.02769 -16.78349 -5.98877 -5.59837 21 O(17) 0.01087 -6.58962 -2.35134 -2.19806 22 O(17) 0.00211 -1.27680 -0.45559 -0.42589 23 H(1) 0.00003 0.13435 0.04794 0.04482 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000565 -0.000066 -0.000499 2 Atom 0.000245 0.000858 -0.001102 3 Atom -0.000172 -0.001081 0.001253 4 Atom 0.001587 -0.000166 -0.001421 5 Atom 0.022627 -0.000317 -0.022310 6 Atom 0.002215 -0.009066 0.006851 7 Atom -0.003892 -0.002803 0.006694 8 Atom -0.006441 0.299836 -0.293395 9 Atom 0.105251 0.002187 -0.107438 10 Atom -0.026784 -0.007229 0.034013 11 Atom 0.021161 -0.012083 -0.009078 12 Atom 0.004448 -0.000865 -0.003582 13 Atom 0.009332 -0.001922 -0.007410 14 Atom -0.002615 -0.002923 0.005538 15 Atom -0.001580 0.000506 0.001074 16 Atom -0.001416 0.001084 0.000332 17 Atom -0.000286 0.002293 -0.002007 18 Atom 0.002061 0.000102 -0.002163 19 Atom 0.313649 -0.154104 -0.159545 20 Atom 1.198153 -0.448941 -0.749212 21 Atom -0.094839 0.154054 -0.059216 22 Atom 0.002864 0.010602 -0.013466 23 Atom -0.002675 0.005293 -0.002617 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001593 0.002724 -0.001969 2 Atom -0.001950 0.001367 -0.001937 3 Atom -0.001080 0.002680 -0.002343 4 Atom -0.002286 0.001735 -0.001203 5 Atom 0.017598 -0.003994 -0.008629 6 Atom -0.005109 -0.004601 -0.005955 7 Atom 0.000068 0.003884 -0.007074 8 Atom 0.468522 -0.127049 -0.178504 9 Atom 0.156049 -0.038555 -0.036239 10 Atom 0.024292 0.009173 0.019515 11 Atom 0.008080 -0.019919 -0.002359 12 Atom 0.002565 -0.007055 -0.001862 13 Atom -0.007261 -0.000355 -0.000292 14 Atom -0.003183 -0.007464 0.006936 15 Atom -0.004169 -0.004528 0.002930 16 Atom -0.002647 -0.004498 0.005972 17 Atom -0.002588 -0.001380 0.001914 18 Atom -0.003357 -0.002381 0.001981 19 Atom 0.059101 -0.180231 0.002308 20 Atom 1.029156 -0.612186 -0.299278 21 Atom 0.007977 -0.000603 -0.083051 22 Atom 0.000184 -0.002695 0.000359 23 Atom 0.001739 0.001129 0.001900 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.388 -0.138 -0.129 -0.5126 0.2775 0.8125 1 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.5678 0.8194 0.0783 Bcc 0.0042 0.570 0.203 0.190 0.6440 -0.5015 0.5776 Baa -0.0023 -1.232 -0.440 -0.411 -0.1129 0.4669 0.8771 2 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 0.8151 0.5484 -0.1870 Bcc 0.0037 1.969 0.703 0.657 -0.5682 0.6938 -0.4425 Baa -0.0028 -1.469 -0.524 -0.490 -0.4012 0.6480 0.6474 3 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.7500 0.6381 -0.1739 Bcc 0.0045 2.382 0.850 0.795 0.5258 -0.4158 0.7421 Baa -0.0022 -1.198 -0.428 -0.400 -0.2916 0.2181 0.9314 4 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.5712 0.8207 -0.0133 Bcc 0.0040 2.125 0.758 0.709 0.7673 -0.5281 0.3639 Baa -0.0254 -3.408 -1.216 -1.137 -0.0538 0.3584 0.9320 5 C(13) Bbb -0.0078 -1.050 -0.375 -0.350 -0.5040 0.7960 -0.3352 Bcc 0.0332 4.458 1.591 1.487 0.8620 0.4878 -0.1378 Baa -0.0136 -1.826 -0.652 -0.609 0.3764 0.8634 0.3359 6 C(13) Bbb 0.0035 0.472 0.168 0.157 0.8289 -0.4758 0.2941 Bcc 0.0101 1.355 0.483 0.452 -0.4137 -0.1678 0.8948 Baa -0.0077 -4.107 -1.465 -1.370 -0.5092 0.7100 0.4864 7 H(1) Bbb -0.0035 -1.889 -0.674 -0.630 0.8316 0.5515 0.0655 Bcc 0.0112 5.996 2.140 2.000 0.2217 -0.4379 0.8713 Baa -0.3470 -46.562 -16.614 -15.531 0.7030 -0.6101 -0.3656 8 C(13) Bbb -0.3415 -45.828 -16.353 -15.287 0.4218 -0.0563 0.9049 Bcc 0.6885 92.390 32.967 30.818 0.5727 0.7903 -0.2178 Baa -0.1203 -64.196 -22.907 -21.413 -0.2308 0.5346 0.8130 9 H(1) Bbb -0.1060 -56.553 -20.179 -18.864 -0.5556 0.6135 -0.5612 Bcc 0.2263 120.749 43.086 40.277 0.7987 0.5813 -0.1554 Baa -0.0434 -23.131 -8.254 -7.716 0.8166 -0.5752 0.0483 10 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 0.5195 0.6959 -0.4957 Bcc 0.0463 24.730 8.824 8.249 0.2516 0.4299 0.8671 Baa -0.0193 -2.595 -0.926 -0.866 0.4667 -0.2434 0.8503 11 C(13) Bbb -0.0132 -1.778 -0.634 -0.593 -0.0500 0.9526 0.3001 Bcc 0.0326 4.373 1.560 1.459 0.8830 0.1825 -0.4325 Baa -0.0077 -4.109 -1.466 -1.371 0.4934 0.0514 0.8683 12 H(1) Bbb -0.0018 -0.964 -0.344 -0.322 -0.2776 0.9554 0.1012 Bcc 0.0095 5.073 1.810 1.692 0.8243 0.2910 -0.4856 Baa -0.0075 -4.001 -1.428 -1.335 0.0976 0.1784 0.9791 13 H(1) Bbb -0.0054 -2.878 -1.027 -0.960 0.4291 0.8801 -0.2031 Bcc 0.0129 6.879 2.455 2.295 0.8980 -0.4399 -0.0094 Baa -0.0075 -4.018 -1.434 -1.340 0.6043 -0.5073 0.6144 14 H(1) Bbb -0.0060 -3.176 -1.133 -1.059 0.6584 0.7522 -0.0264 Bcc 0.0135 7.194 2.567 2.400 -0.4488 0.4204 0.7886 Baa -0.0056 -0.755 -0.269 -0.252 0.8355 0.3770 0.3997 15 C(13) Bbb -0.0022 -0.289 -0.103 -0.096 -0.0074 0.7352 -0.6779 Bcc 0.0078 1.044 0.373 0.348 -0.5494 0.5634 0.6170 Baa -0.0061 -3.241 -1.157 -1.081 0.4700 -0.4565 0.7555 16 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.7684 0.6327 -0.0958 Bcc 0.0091 4.861 1.734 1.621 -0.4343 0.6255 0.6481 Baa -0.0029 -1.524 -0.544 -0.508 0.3070 -0.1921 0.9321 17 H(1) Bbb -0.0019 -0.994 -0.355 -0.332 0.8074 0.5710 -0.1483 Bcc 0.0047 2.518 0.898 0.840 -0.5038 0.7982 0.3304 Baa -0.0034 -1.808 -0.645 -0.603 0.1978 -0.3329 0.9220 18 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.6413 0.7553 0.1351 Bcc 0.0058 3.086 1.101 1.029 0.7414 -0.5645 -0.3629 Baa -0.2269 16.421 5.859 5.477 0.3311 -0.2970 0.8956 19 O(17) Bbb -0.1533 11.090 3.957 3.699 0.0012 0.9493 0.3144 Bcc 0.3802 -27.511 -9.817 -9.177 0.9436 0.1030 -0.3146 Baa -0.9446 68.350 24.389 22.799 -0.3669 0.9012 0.2309 20 O(17) Bbb -0.9254 66.961 23.893 22.336 0.3238 -0.1090 0.9398 Bcc 1.8700 -135.311 -48.282 -45.135 0.8721 0.4195 -0.2518 Baa -0.0956 6.916 2.468 2.307 0.9680 -0.1066 -0.2274 21 O(17) Bbb -0.0872 6.311 2.252 2.105 0.2496 0.3078 0.9181 Bcc 0.1828 -13.227 -4.720 -4.412 0.0279 0.9455 -0.3245 Baa -0.0139 1.006 0.359 0.336 0.1588 -0.0156 0.9872 22 O(17) Bbb 0.0033 -0.238 -0.085 -0.080 0.9871 -0.0170 -0.1591 Bcc 0.0106 -0.768 -0.274 -0.256 0.0193 0.9997 0.0127 Baa -0.0038 -2.015 -0.719 -0.672 -0.7056 -0.0131 0.7085 23 H(1) Bbb -0.0024 -1.270 -0.453 -0.424 0.6748 -0.3179 0.6661 Bcc 0.0062 3.285 1.172 1.096 0.2165 0.9480 0.2332 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\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,-1.985950539,0.5521125838,-1.2201606881\H,-1.8136290545, 1.6228145938,-1.3140239698\H,-1.7916987992,0.0803304316,-2.1832402039\ H,-3.0283351614,0.3844552173,-0.953779387\C,-1.0714674123,-0.016467438 4,-0.1508712295\C,0.4199673777,0.2493712119,-0.5229364909\H,0.51640245 5,-0.0259768207,-1.5760596616\C,1.3861642697,-0.5721387156,0.286122746 3\H,0.5485639248,-1.5796819222,0.6171381187\H,1.5913080044,-0.15407441 08,1.2679573286\C,2.5719337892,-1.1504449216,-0.4300334784\H,3.2125677 804,-0.3480821065,-0.8118994815\H,3.1753950044,-1.7725848005,0.2285337 096\H,2.2610656602,-1.7524413618,-1.2846471211\C,-1.474007454,0.462933 2998,1.2351243846\H,-0.7889234224,0.1213301523,2.0057774266\H,-1.50138 3326,1.5496797848,1.2566693696\H,-2.4676470245,0.0773941077,1.46185284 32\O,-1.2129654589,-1.4389693989,-0.2818822602\O,-0.5076902927,-2.0781 96826,0.7289777865\O,0.7453189997,1.6406559171,-0.5832284412\O,0.85905 56425,2.1862712357,0.7305460543\H,1.7929620369,2.4156041871,0.75297264 54\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1347521\S2=0.758625\S2- 1=0.\S2A=0.750042\RMSD=8.975e-09\RMSF=3.851e-06\Dipole=0.9940074,0.648 8666,-0.0418204\Quadrupole=5.1123781,-5.455887,0.3435089,-1.3270007,1. 6202426,1.6837077\PG=C01 [X(C6H13O4)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 6 days 18 hours 15 minutes 8.6 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 05:35:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.985950539,0.5521125838,-1.2201606881 H,0,-1.8136290545,1.6228145938,-1.3140239698 H,0,-1.7916987992,0.0803304316,-2.1832402039 H,0,-3.0283351614,0.3844552173,-0.953779387 C,0,-1.0714674123,-0.0164674384,-0.1508712295 C,0,0.4199673777,0.2493712119,-0.5229364909 H,0,0.516402455,-0.0259768207,-1.5760596616 C,0,1.3861642697,-0.5721387156,0.2861227463 H,0,0.5485639248,-1.5796819222,0.6171381187 H,0,1.5913080044,-0.1540744108,1.2679573286 C,0,2.5719337892,-1.1504449216,-0.4300334784 H,0,3.2125677804,-0.3480821065,-0.8118994815 H,0,3.1753950044,-1.7725848005,0.2285337096 H,0,2.2610656602,-1.7524413618,-1.2846471211 C,0,-1.474007454,0.4629332998,1.2351243846 H,0,-0.7889234224,0.1213301523,2.0057774266 H,0,-1.501383326,1.5496797848,1.2566693696 H,0,-2.4676470245,0.0773941077,1.4618528432 O,0,-1.2129654589,-1.4389693989,-0.2818822602 O,0,-0.5076902927,-2.078196826,0.7289777865 O,0,0.7453189997,1.6406559171,-0.5832284412 O,0,0.8590556425,2.1862712357,0.7305460543 H,0,1.7929620369,2.4156041871,0.7529726454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.56 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5208 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4355 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5043 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4301 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5011 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.1733 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0862 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0873 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3885 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4271 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7459 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9107 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5054 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.672 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.674 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2926 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1347 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.3798 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.3338 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.627 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.9657 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.682 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.7407 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.1243 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 113.1634 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.9064 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 100.6276 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 114.0688 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 113.3964 calculate D2E/DX2 analytically ! ! A20 A(6,8,11) 117.4614 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 115.4767 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 110.2481 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 111.6824 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.1825 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.7769 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.3277 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4592 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.3649 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.864 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 108.6302 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4296 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4347 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0596 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.8584 calculate D2E/DX2 analytically ! ! A35 A(9,20,19) 101.0852 calculate D2E/DX2 analytically ! ! A36 A(6,21,22) 110.5649 calculate D2E/DX2 analytically ! ! A37 A(21,22,23) 100.9522 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.1007 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 69.2276 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -170.1391 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.7718 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -170.8999 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -50.2666 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.9393 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -50.611 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 70.0223 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -46.2554 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -165.3609 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 62.9527 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -172.7821 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 68.1124 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -63.5739 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 65.0227 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -54.0828 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 174.2309 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -176.0268 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -55.2208 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 64.002 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -50.1448 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 70.6611 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -170.116 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 67.7571 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -171.4369 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -52.2141 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -174.7779 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 69.7763 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -54.3468 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,10) -81.4561 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,11) 139.6883 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 161.2815 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,11) 22.4258 calculate D2E/DX2 analytically ! ! D35 D(21,6,8,10) 49.7822 calculate D2E/DX2 analytically ! ! D36 D(21,6,8,11) -89.0734 calculate D2E/DX2 analytically ! ! D37 D(5,6,21,22) 75.4405 calculate D2E/DX2 analytically ! ! D38 D(7,6,21,22) -172.1947 calculate D2E/DX2 analytically ! ! D39 D(8,6,21,22) -55.7787 calculate D2E/DX2 analytically ! ! D40 D(6,8,11,12) 63.4999 calculate D2E/DX2 analytically ! ! D41 D(6,8,11,13) -176.7073 calculate D2E/DX2 analytically ! ! D42 D(6,8,11,14) -55.4083 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,12) -74.5175 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,13) 45.2753 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,14) 166.5743 calculate D2E/DX2 analytically ! ! D46 D(5,19,20,9) -52.1478 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,23) 114.768 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985951 0.552113 -1.220161 2 1 0 -1.813629 1.622815 -1.314024 3 1 0 -1.791699 0.080330 -2.183240 4 1 0 -3.028335 0.384455 -0.953779 5 6 0 -1.071467 -0.016467 -0.150871 6 6 0 0.419967 0.249371 -0.522936 7 1 0 0.516402 -0.025977 -1.576060 8 6 0 1.386164 -0.572139 0.286123 9 1 0 0.548564 -1.579682 0.617138 10 1 0 1.591308 -0.154074 1.267957 11 6 0 2.571934 -1.150445 -0.430033 12 1 0 3.212568 -0.348082 -0.811899 13 1 0 3.175395 -1.772585 0.228534 14 1 0 2.261066 -1.752441 -1.284647 15 6 0 -1.474007 0.462933 1.235124 16 1 0 -0.788923 0.121330 2.005777 17 1 0 -1.501383 1.549680 1.256669 18 1 0 -2.467647 0.077394 1.461853 19 8 0 -1.212965 -1.438969 -0.281882 20 8 0 -0.507690 -2.078197 0.728978 21 8 0 0.745319 1.640656 -0.583228 22 8 0 0.859056 2.186271 0.730546 23 1 0 1.792962 2.415604 0.752973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.089878 1.770671 0.000000 4 H 1.088868 1.771672 1.770123 0.000000 5 C 1.517545 2.142656 2.158385 2.152843 0.000000 6 C 2.523136 2.738817 2.770677 3.477738 1.559962 7 H 2.592802 2.866395 2.388996 3.622272 2.133678 8 C 3.860568 4.197257 4.077043 4.684040 2.557281 9 H 3.787344 4.423271 4.009313 4.372622 2.378651 10 H 4.414319 4.627911 4.838434 5.154341 3.020328 11 C 4.929230 5.263608 4.861052 5.830372 3.825991 12 H 5.291656 5.422105 5.206419 6.285349 4.347400 13 H 5.843152 6.228851 5.824257 6.673601 4.611262 14 H 4.832419 5.291158 4.537777 5.714329 3.924899 15 C 2.509674 2.821139 3.454349 2.685776 1.520805 16 H 3.467726 3.784912 4.307564 3.720642 2.179439 17 H 2.713786 2.590620 3.751833 2.928381 2.149143 18 H 2.765969 3.243695 3.707239 2.498787 2.135183 19 O 2.332869 3.286432 2.501673 2.659303 1.435513 20 O 3.592064 4.424570 3.845638 3.905122 2.311430 21 O 3.008395 2.661315 3.380993 3.994473 2.496739 22 O 3.817040 3.411890 4.466725 4.603835 3.058737 23 H 4.652530 4.231842 5.188896 5.503042 3.864824 6 7 8 9 10 6 C 0.000000 7 H 1.092788 0.000000 8 C 1.504324 2.126617 0.000000 9 H 2.159107 2.687964 1.351403 0.000000 10 H 2.177638 3.043068 1.086674 1.882349 0.000000 11 C 2.568867 2.608259 1.501122 2.318370 2.199444 12 H 2.870378 2.820815 2.142803 3.264338 2.644225 13 H 3.499342 3.657518 2.155396 2.662417 2.491849 14 H 2.824376 2.471730 2.150787 2.565014 3.085311 15 C 2.592977 3.479011 3.186308 2.940235 3.126969 16 H 2.805745 3.815119 2.858167 2.571115 2.507135 17 H 2.923934 3.818181 3.712412 3.795285 3.530955 18 H 3.508174 4.259595 4.081188 3.543582 4.070171 19 O 2.361159 2.581115 2.798124 1.982681 3.452087 20 O 2.800966 3.251703 2.459881 1.173328 2.898023 21 O 1.430092 1.953402 2.462299 3.442407 2.713603 22 O 2.348531 3.214325 2.843269 3.780432 2.510423 23 H 2.864546 3.607674 3.051236 4.186799 2.628521 11 12 13 14 15 11 C 0.000000 12 H 1.095454 0.000000 13 H 1.088547 1.764395 0.000000 14 H 1.090598 1.760986 1.768084 0.000000 15 C 4.663194 5.178034 5.256207 5.020747 0.000000 16 H 4.341192 4.916460 4.739339 4.862134 1.086250 17 H 5.169870 5.486512 5.828101 5.614118 1.087305 18 H 5.521250 6.133174 6.065264 5.766479 1.089663 19 O 3.798771 4.588714 4.430523 3.629421 2.446771 20 O 3.418789 4.382684 3.729472 3.439013 2.765374 21 O 3.339197 3.177214 4.267838 3.781876 3.101427 22 O 3.926139 3.786965 4.614107 4.641131 2.944092 23 H 3.837057 3.478803 4.441518 4.663005 3.836468 16 17 18 19 20 16 H 0.000000 17 H 1.763220 0.000000 18 H 1.765190 1.772961 0.000000 19 O 2.801381 3.373774 2.629486 0.000000 20 O 2.558755 3.798338 3.004182 1.388475 0.000000 21 O 3.371232 2.905370 4.116952 3.661937 4.137848 22 O 2.933604 2.500745 4.006136 4.296586 4.478134 23 H 3.674146 3.443290 4.911469 4.996425 5.048547 21 22 23 21 O 0.000000 22 O 1.427107 0.000000 23 H 1.866423 0.961914 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 -1.982727 0.582502 -1.199513 2 1 0 -1.797909 1.651764 -1.285696 3 1 0 -1.798429 0.116085 -2.167152 4 1 0 -3.025876 0.425290 -0.929775 5 6 0 -1.070472 -0.005525 -0.138872 6 6 0 0.422409 0.245293 -0.515536 7 1 0 0.510873 -0.022817 -1.571223 8 6 0 1.382174 -0.594191 0.282656 9 1 0 0.533939 -1.594179 0.609474 10 1 0 1.596672 -0.186443 1.266827 11 6 0 2.557710 -1.181017 -0.443373 12 1 0 3.206294 -0.383413 -0.821772 13 1 0 3.156512 -1.815589 0.207540 14 1 0 2.235836 -1.772417 -1.301304 15 6 0 -1.461087 0.467655 1.252662 16 1 0 -0.776788 0.111717 2.017504 17 1 0 -1.475247 1.554447 1.282909 18 1 0 -2.458299 0.092314 1.480810 19 8 0 -1.229707 -1.425134 -0.280471 20 8 0 -0.527753 -2.080818 0.722127 21 8 0 0.764263 1.632996 -0.566307 22 8 0 0.890364 2.166744 0.751209 23 1 0 1.827060 2.384634 0.771242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4378607 1.2868519 0.8935348 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 623.5302563541 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 = 623.5141803170 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.44D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-15-ts79.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 = 0.7586 S= 0.5043 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) = -537.134752115 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 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 0.12373055D+03 **** Warning!!: The largest beta MO coefficient is 0.12548143D+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= 9.16D+01 3.47D+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= 1.24D+01 3.73D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.97D-01 1.29D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.58D-02 1.15D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-04 1.23D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-06 1.19D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.17D-08 1.30D-05. 53 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.43D-10 9.73D-07. 9 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.50D-12 9.21D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.86D-14 1.05D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D-15 1.79D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 7.98D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 553 with 72 vectors. Isotropic polarizability for W= 0.000000 100.31 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 -- -19.32884 -19.32226 -19.31741 -19.30919 -10.35655 Alpha occ. eigenvalues -- -10.35576 -10.31697 -10.29505 -10.27951 -10.27231 Alpha occ. eigenvalues -- -1.25000 -1.24464 -1.03652 -0.99744 -0.91144 Alpha occ. eigenvalues -- -0.86608 -0.79629 -0.79473 -0.71040 -0.68784 Alpha occ. eigenvalues -- -0.63767 -0.61040 -0.58470 -0.57905 -0.56537 Alpha occ. eigenvalues -- -0.54440 -0.54225 -0.51403 -0.50079 -0.49173 Alpha occ. eigenvalues -- -0.47631 -0.47350 -0.46462 -0.45354 -0.44898 Alpha occ. eigenvalues -- -0.43596 -0.42211 -0.39967 -0.36413 -0.34761 Alpha occ. eigenvalues -- -0.31098 Alpha virt. eigenvalues -- 0.02373 0.03517 0.03661 0.04062 0.05161 Alpha virt. eigenvalues -- 0.05266 0.05703 0.05880 0.06431 0.07558 Alpha virt. eigenvalues -- 0.07608 0.08051 0.08411 0.09178 0.10159 Alpha virt. eigenvalues -- 0.10820 0.10917 0.11241 0.11928 0.12505 Alpha virt. eigenvalues -- 0.12767 0.13048 0.13364 0.13721 0.14280 Alpha virt. eigenvalues -- 0.14463 0.15094 0.15409 0.15527 0.15838 Alpha virt. eigenvalues -- 0.16560 0.16823 0.17358 0.17595 0.18275 Alpha virt. eigenvalues -- 0.18729 0.19781 0.20050 0.20896 0.21088 Alpha virt. eigenvalues -- 0.21233 0.22587 0.22747 0.22890 0.23338 Alpha virt. eigenvalues -- 0.23858 0.24080 0.24783 0.25181 0.25744 Alpha virt. eigenvalues -- 0.26137 0.26834 0.27110 0.27438 0.27724 Alpha virt. eigenvalues -- 0.28364 0.28849 0.29170 0.29515 0.29737 Alpha virt. eigenvalues -- 0.30206 0.30885 0.31241 0.31735 0.32551 Alpha virt. eigenvalues -- 0.32873 0.33159 0.33641 0.34291 0.34951 Alpha virt. eigenvalues -- 0.35340 0.35765 0.36231 0.36348 0.36986 Alpha virt. eigenvalues -- 0.37415 0.37945 0.38029 0.38306 0.38735 Alpha virt. eigenvalues -- 0.38897 0.39495 0.39959 0.40268 0.40739 Alpha virt. eigenvalues -- 0.41530 0.41908 0.42288 0.42349 0.42726 Alpha virt. eigenvalues -- 0.43380 0.43432 0.44249 0.44873 0.45479 Alpha virt. eigenvalues -- 0.46126 0.46704 0.46868 0.46972 0.47534 Alpha virt. eigenvalues -- 0.47954 0.48336 0.48871 0.49403 0.49714 Alpha virt. eigenvalues -- 0.49781 0.50282 0.50889 0.51069 0.52110 Alpha virt. eigenvalues -- 0.52417 0.52984 0.53259 0.53588 0.54238 Alpha virt. eigenvalues -- 0.54500 0.55019 0.55721 0.56144 0.56637 Alpha virt. eigenvalues -- 0.57052 0.57254 0.57799 0.58263 0.59283 Alpha virt. eigenvalues -- 0.59695 0.60445 0.60890 0.61615 0.62196 Alpha virt. eigenvalues -- 0.62710 0.63087 0.63555 0.64288 0.64909 Alpha virt. eigenvalues -- 0.65795 0.66474 0.66905 0.67566 0.67806 Alpha virt. eigenvalues -- 0.68383 0.69497 0.69765 0.71427 0.72224 Alpha virt. eigenvalues -- 0.72444 0.72626 0.73775 0.74011 0.74864 Alpha virt. eigenvalues -- 0.75822 0.76510 0.76950 0.78068 0.78442 Alpha virt. eigenvalues -- 0.78502 0.79298 0.79583 0.80560 0.81472 Alpha virt. eigenvalues -- 0.81761 0.82395 0.82887 0.83516 0.83714 Alpha virt. eigenvalues -- 0.84020 0.84733 0.85907 0.86093 0.86986 Alpha virt. eigenvalues -- 0.87282 0.87443 0.88707 0.88885 0.89383 Alpha virt. eigenvalues -- 0.90005 0.90923 0.91373 0.91631 0.92494 Alpha virt. eigenvalues -- 0.92994 0.93324 0.93405 0.93860 0.94559 Alpha virt. eigenvalues -- 0.95004 0.95176 0.96289 0.96445 0.96827 Alpha virt. eigenvalues -- 0.97575 0.98704 0.99027 0.99781 0.99853 Alpha virt. eigenvalues -- 1.01151 1.01824 1.02109 1.02934 1.03565 Alpha virt. eigenvalues -- 1.03966 1.05016 1.05472 1.06119 1.06630 Alpha virt. eigenvalues -- 1.07508 1.07933 1.08121 1.09079 1.09514 Alpha virt. eigenvalues -- 1.10217 1.11316 1.11774 1.12244 1.12383 Alpha virt. eigenvalues -- 1.13515 1.14396 1.14802 1.15120 1.15723 Alpha virt. eigenvalues -- 1.16081 1.17393 1.17884 1.18473 1.18509 Alpha virt. eigenvalues -- 1.19061 1.20088 1.21142 1.21299 1.21864 Alpha virt. eigenvalues -- 1.22533 1.23585 1.24338 1.24494 1.25480 Alpha virt. eigenvalues -- 1.26159 1.27146 1.27515 1.27766 1.28921 Alpha virt. eigenvalues -- 1.29280 1.30417 1.31368 1.32007 1.33311 Alpha virt. eigenvalues -- 1.33492 1.33880 1.34260 1.35669 1.36096 Alpha virt. eigenvalues -- 1.36760 1.37187 1.38767 1.39131 1.39632 Alpha virt. eigenvalues -- 1.40109 1.40588 1.41737 1.41994 1.42702 Alpha virt. eigenvalues -- 1.42782 1.43604 1.44351 1.45137 1.46848 Alpha virt. eigenvalues -- 1.47676 1.48141 1.48202 1.49376 1.49642 Alpha virt. eigenvalues -- 1.50894 1.51283 1.52575 1.52773 1.53671 Alpha virt. eigenvalues -- 1.55599 1.55685 1.56324 1.56878 1.57828 Alpha virt. eigenvalues -- 1.58339 1.58678 1.59241 1.59579 1.59995 Alpha virt. eigenvalues -- 1.60644 1.61084 1.61807 1.62368 1.63251 Alpha virt. eigenvalues -- 1.63805 1.64701 1.65223 1.65532 1.66267 Alpha virt. eigenvalues -- 1.66930 1.67166 1.67905 1.68680 1.69460 Alpha virt. eigenvalues -- 1.70579 1.71012 1.71372 1.71965 1.72475 Alpha virt. eigenvalues -- 1.73537 1.73995 1.74810 1.75833 1.76150 Alpha virt. eigenvalues -- 1.77444 1.78039 1.78550 1.79364 1.79933 Alpha virt. eigenvalues -- 1.80934 1.81842 1.82445 1.82610 1.83375 Alpha virt. eigenvalues -- 1.83879 1.84089 1.85126 1.86356 1.86613 Alpha virt. eigenvalues -- 1.87210 1.88809 1.89545 1.90295 1.91430 Alpha virt. eigenvalues -- 1.92204 1.93070 1.93313 1.93823 1.95193 Alpha virt. eigenvalues -- 1.96258 1.96525 1.97438 1.98491 1.99103 Alpha virt. eigenvalues -- 2.00646 2.00784 2.02728 2.03446 2.04089 Alpha virt. eigenvalues -- 2.05203 2.06467 2.06674 2.08367 2.08660 Alpha virt. eigenvalues -- 2.10096 2.10270 2.10924 2.12381 2.12828 Alpha virt. eigenvalues -- 2.13141 2.14351 2.14983 2.16453 2.17248 Alpha virt. eigenvalues -- 2.18060 2.18397 2.20156 2.21124 2.21777 Alpha virt. eigenvalues -- 2.22783 2.23210 2.24454 2.25468 2.26011 Alpha virt. eigenvalues -- 2.26991 2.28490 2.29022 2.29921 2.30519 Alpha virt. eigenvalues -- 2.32016 2.32597 2.33935 2.36220 2.36548 Alpha virt. eigenvalues -- 2.38359 2.38848 2.40243 2.41555 2.42274 Alpha virt. eigenvalues -- 2.43297 2.44148 2.45759 2.46501 2.46805 Alpha virt. eigenvalues -- 2.48719 2.50723 2.52689 2.54346 2.54596 Alpha virt. eigenvalues -- 2.56715 2.58513 2.58647 2.60425 2.62820 Alpha virt. eigenvalues -- 2.64412 2.65650 2.66178 2.67756 2.69835 Alpha virt. eigenvalues -- 2.72059 2.73122 2.73602 2.76030 2.77085 Alpha virt. eigenvalues -- 2.78935 2.80119 2.81413 2.83860 2.85766 Alpha virt. eigenvalues -- 2.86628 2.89082 2.91062 2.91981 2.92942 Alpha virt. eigenvalues -- 2.94780 2.98045 2.99826 3.00603 3.00869 Alpha virt. eigenvalues -- 3.02855 3.05908 3.06448 3.08628 3.10173 Alpha virt. eigenvalues -- 3.12164 3.13491 3.14553 3.15066 3.17652 Alpha virt. eigenvalues -- 3.20218 3.21347 3.24153 3.24907 3.26739 Alpha virt. eigenvalues -- 3.27265 3.28832 3.30037 3.31044 3.33479 Alpha virt. eigenvalues -- 3.34694 3.35647 3.36681 3.39708 3.41307 Alpha virt. eigenvalues -- 3.41841 3.43401 3.43941 3.44479 3.45978 Alpha virt. eigenvalues -- 3.46692 3.48029 3.48376 3.48988 3.51065 Alpha virt. eigenvalues -- 3.51280 3.53038 3.53617 3.54467 3.56312 Alpha virt. eigenvalues -- 3.57780 3.58929 3.60011 3.61113 3.61644 Alpha virt. eigenvalues -- 3.62528 3.63616 3.64050 3.64895 3.66203 Alpha virt. eigenvalues -- 3.68102 3.68914 3.69830 3.70951 3.71004 Alpha virt. eigenvalues -- 3.71996 3.73487 3.73844 3.75430 3.76452 Alpha virt. eigenvalues -- 3.77489 3.77545 3.79916 3.81092 3.81718 Alpha virt. eigenvalues -- 3.82671 3.83390 3.84638 3.85950 3.86843 Alpha virt. eigenvalues -- 3.87825 3.88280 3.89689 3.91761 3.93259 Alpha virt. eigenvalues -- 3.94059 3.94897 3.96373 3.96486 3.97671 Alpha virt. eigenvalues -- 4.00176 4.00924 4.01996 4.02940 4.03839 Alpha virt. eigenvalues -- 4.05605 4.06180 4.07842 4.08279 4.10036 Alpha virt. eigenvalues -- 4.11150 4.11569 4.13019 4.14613 4.15445 Alpha virt. eigenvalues -- 4.16051 4.17267 4.17563 4.18901 4.19583 Alpha virt. eigenvalues -- 4.20755 4.21927 4.23925 4.26064 4.27800 Alpha virt. eigenvalues -- 4.28233 4.28924 4.31290 4.32614 4.33803 Alpha virt. eigenvalues -- 4.34634 4.36860 4.37568 4.38397 4.38872 Alpha virt. eigenvalues -- 4.41675 4.41826 4.42726 4.44506 4.44820 Alpha virt. eigenvalues -- 4.45737 4.47318 4.49464 4.51918 4.52441 Alpha virt. eigenvalues -- 4.53306 4.54591 4.56563 4.57964 4.58733 Alpha virt. eigenvalues -- 4.60634 4.61407 4.62496 4.63333 4.63910 Alpha virt. eigenvalues -- 4.64905 4.67260 4.68223 4.68821 4.70243 Alpha virt. eigenvalues -- 4.71368 4.72645 4.74757 4.75625 4.76342 Alpha virt. eigenvalues -- 4.79097 4.79919 4.81310 4.81924 4.85300 Alpha virt. eigenvalues -- 4.86044 4.87007 4.90210 4.91732 4.92761 Alpha virt. eigenvalues -- 4.95006 4.97245 4.97314 4.99162 4.99516 Alpha virt. eigenvalues -- 5.01398 5.03101 5.04407 5.05657 5.06133 Alpha virt. eigenvalues -- 5.07510 5.08257 5.09735 5.10455 5.10794 Alpha virt. eigenvalues -- 5.14084 5.14380 5.15965 5.17854 5.18907 Alpha virt. eigenvalues -- 5.19184 5.21511 5.22966 5.24868 5.26241 Alpha virt. eigenvalues -- 5.27308 5.28941 5.29502 5.32891 5.33414 Alpha virt. eigenvalues -- 5.34366 5.35777 5.37140 5.38862 5.41408 Alpha virt. eigenvalues -- 5.41950 5.42709 5.46661 5.48220 5.48358 Alpha virt. eigenvalues -- 5.51291 5.52743 5.55966 5.56564 5.57516 Alpha virt. eigenvalues -- 5.61022 5.61170 5.64714 5.66789 5.68632 Alpha virt. eigenvalues -- 5.71105 5.76524 5.80272 5.80627 5.84982 Alpha virt. eigenvalues -- 5.85422 5.86867 5.89231 5.90730 5.94119 Alpha virt. eigenvalues -- 5.95399 5.98256 5.98990 6.02286 6.03965 Alpha virt. eigenvalues -- 6.07276 6.11284 6.12061 6.12423 6.13091 Alpha virt. eigenvalues -- 6.24094 6.29471 6.30174 6.33942 6.37770 Alpha virt. eigenvalues -- 6.40871 6.43709 6.45208 6.49234 6.51216 Alpha virt. eigenvalues -- 6.55359 6.58007 6.58967 6.60931 6.63909 Alpha virt. eigenvalues -- 6.66927 6.67371 6.69766 6.70750 6.74636 Alpha virt. eigenvalues -- 6.76467 6.76518 6.77534 6.79895 6.83091 Alpha virt. eigenvalues -- 6.86381 6.90321 6.93584 6.96849 7.00161 Alpha virt. eigenvalues -- 7.01495 7.03508 7.05844 7.08619 7.08969 Alpha virt. eigenvalues -- 7.10402 7.13814 7.15208 7.15832 7.18056 Alpha virt. eigenvalues -- 7.22976 7.27504 7.31275 7.36633 7.44841 Alpha virt. eigenvalues -- 7.48553 7.52800 7.58489 7.62649 7.64142 Alpha virt. eigenvalues -- 7.76184 7.88407 7.90477 8.01788 8.11374 Alpha virt. eigenvalues -- 8.23391 8.37711 8.50328 14.61244 15.36404 Alpha virt. eigenvalues -- 15.62449 16.17457 17.41561 17.76946 18.22467 Alpha virt. eigenvalues -- 18.34188 18.78471 19.87188 Beta occ. eigenvalues -- -19.32775 -19.32231 -19.31580 -19.29833 -10.35631 Beta occ. eigenvalues -- -10.35595 -10.30949 -10.29518 -10.27953 -10.27228 Beta occ. eigenvalues -- -1.24764 -1.23236 -1.03420 -0.98107 -0.89893 Beta occ. eigenvalues -- -0.85984 -0.79558 -0.79234 -0.69815 -0.68042 Beta occ. eigenvalues -- -0.63329 -0.60305 -0.57642 -0.57299 -0.55733 Beta occ. eigenvalues -- -0.53987 -0.53020 -0.50265 -0.49636 -0.48566 Beta occ. eigenvalues -- -0.47414 -0.47093 -0.46164 -0.45114 -0.44380 Beta occ. eigenvalues -- -0.42282 -0.41294 -0.39155 -0.35955 -0.33020 Beta virt. eigenvalues -- -0.05014 0.02458 0.03550 0.03727 0.04122 Beta virt. eigenvalues -- 0.05242 0.05298 0.05777 0.05915 0.06539 Beta virt. eigenvalues -- 0.07594 0.07664 0.08143 0.08476 0.09258 Beta virt. eigenvalues -- 0.10273 0.10894 0.10992 0.11350 0.11988 Beta virt. eigenvalues -- 0.12562 0.12828 0.13148 0.13433 0.13843 Beta virt. eigenvalues -- 0.14329 0.14767 0.15187 0.15457 0.15691 Beta virt. eigenvalues -- 0.15912 0.16680 0.16942 0.17423 0.17697 Beta virt. eigenvalues -- 0.18368 0.18840 0.19897 0.20178 0.21035 Beta virt. eigenvalues -- 0.21257 0.21470 0.22700 0.22957 0.23015 Beta virt. eigenvalues -- 0.23506 0.23945 0.24197 0.24925 0.25330 Beta virt. eigenvalues -- 0.25854 0.26368 0.27048 0.27320 0.27508 Beta virt. eigenvalues -- 0.27810 0.28633 0.28981 0.29259 0.29615 Beta virt. eigenvalues -- 0.29822 0.30382 0.31039 0.31404 0.31878 Beta virt. eigenvalues -- 0.32644 0.32984 0.33279 0.33722 0.34344 Beta virt. eigenvalues -- 0.35007 0.35577 0.35911 0.36336 0.36557 Beta virt. eigenvalues -- 0.37035 0.37516 0.38080 0.38164 0.38437 Beta virt. eigenvalues -- 0.38946 0.39032 0.39550 0.40032 0.40535 Beta virt. eigenvalues -- 0.40856 0.41613 0.42033 0.42422 0.42573 Beta virt. eigenvalues -- 0.42868 0.43512 0.43671 0.44302 0.44957 Beta virt. eigenvalues -- 0.45661 0.46207 0.46820 0.46968 0.47138 Beta virt. eigenvalues -- 0.47663 0.48066 0.48532 0.48950 0.49484 Beta virt. eigenvalues -- 0.49841 0.49933 0.50367 0.50977 0.51092 Beta virt. eigenvalues -- 0.52181 0.52584 0.53054 0.53346 0.53658 Beta virt. eigenvalues -- 0.54282 0.54611 0.55716 0.55817 0.56347 Beta virt. eigenvalues -- 0.56738 0.57213 0.57387 0.57878 0.58471 Beta virt. eigenvalues -- 0.59381 0.59761 0.60506 0.60905 0.61715 Beta virt. eigenvalues -- 0.62336 0.62778 0.63321 0.63652 0.64398 Beta virt. eigenvalues -- 0.65030 0.65866 0.66565 0.66955 0.67660 Beta virt. eigenvalues -- 0.67855 0.68436 0.69588 0.69868 0.71510 Beta virt. eigenvalues -- 0.72276 0.72476 0.72746 0.73837 0.74073 Beta virt. eigenvalues -- 0.74941 0.75866 0.76542 0.77009 0.78152 Beta virt. eigenvalues -- 0.78520 0.78567 0.79521 0.79689 0.80598 Beta virt. eigenvalues -- 0.81610 0.81862 0.82472 0.82960 0.83607 Beta virt. eigenvalues -- 0.83740 0.84105 0.84787 0.86028 0.86220 Beta virt. eigenvalues -- 0.87112 0.87384 0.87513 0.88821 0.89002 Beta virt. eigenvalues -- 0.89509 0.90091 0.90984 0.91428 0.91651 Beta virt. eigenvalues -- 0.92567 0.93077 0.93418 0.93519 0.93923 Beta virt. eigenvalues -- 0.94650 0.95078 0.95271 0.96340 0.96542 Beta virt. eigenvalues -- 0.96934 0.97689 0.98884 0.99105 0.99875 Beta virt. eigenvalues -- 0.99926 1.01210 1.01962 1.02358 1.02964 Beta virt. eigenvalues -- 1.03684 1.04087 1.05183 1.05508 1.06245 Beta virt. eigenvalues -- 1.06716 1.07570 1.08012 1.08216 1.09176 Beta virt. eigenvalues -- 1.09674 1.10344 1.11382 1.11894 1.12265 Beta virt. eigenvalues -- 1.12448 1.13599 1.14429 1.14869 1.15179 Beta virt. eigenvalues -- 1.15793 1.16128 1.17442 1.17978 1.18524 Beta virt. eigenvalues -- 1.18602 1.19114 1.20191 1.21234 1.21369 Beta virt. eigenvalues -- 1.21893 1.22715 1.23693 1.24484 1.24641 Beta virt. eigenvalues -- 1.25531 1.26199 1.27250 1.27566 1.27794 Beta virt. eigenvalues -- 1.28983 1.29314 1.30472 1.31383 1.32117 Beta virt. eigenvalues -- 1.33385 1.33565 1.33932 1.34308 1.35770 Beta virt. eigenvalues -- 1.36147 1.36786 1.37257 1.38803 1.39174 Beta virt. eigenvalues -- 1.39702 1.40153 1.40678 1.41809 1.42021 Beta virt. eigenvalues -- 1.42846 1.42872 1.43672 1.44417 1.45236 Beta virt. eigenvalues -- 1.46938 1.47786 1.48229 1.48270 1.49492 Beta virt. eigenvalues -- 1.49746 1.51012 1.51358 1.52702 1.52942 Beta virt. eigenvalues -- 1.53735 1.55709 1.55812 1.56523 1.56955 Beta virt. eigenvalues -- 1.57956 1.58484 1.58783 1.59318 1.59609 Beta virt. eigenvalues -- 1.60054 1.60852 1.61296 1.61919 1.62415 Beta virt. eigenvalues -- 1.63366 1.63924 1.64823 1.65285 1.65626 Beta virt. eigenvalues -- 1.66511 1.67104 1.67350 1.68019 1.68729 Beta virt. eigenvalues -- 1.69599 1.70719 1.71197 1.71549 1.72050 Beta virt. eigenvalues -- 1.72556 1.73756 1.74185 1.74883 1.75932 Beta virt. eigenvalues -- 1.76212 1.77665 1.78189 1.78853 1.79427 Beta virt. eigenvalues -- 1.80018 1.81175 1.81957 1.82568 1.82791 Beta virt. eigenvalues -- 1.83499 1.84073 1.84249 1.85280 1.86445 Beta virt. eigenvalues -- 1.86816 1.87369 1.88881 1.89634 1.90455 Beta virt. eigenvalues -- 1.91559 1.92377 1.93246 1.93479 1.94033 Beta virt. eigenvalues -- 1.95315 1.96409 1.96690 1.97534 1.98718 Beta virt. eigenvalues -- 1.99217 2.00753 2.01035 2.02805 2.03528 Beta virt. eigenvalues -- 2.04250 2.05312 2.06636 2.06805 2.08605 Beta virt. eigenvalues -- 2.08837 2.10202 2.10507 2.11060 2.12621 Beta virt. eigenvalues -- 2.12942 2.13296 2.14509 2.15086 2.16635 Beta virt. eigenvalues -- 2.17503 2.18155 2.18544 2.20267 2.21311 Beta virt. eigenvalues -- 2.21930 2.22886 2.23443 2.24719 2.25700 Beta virt. eigenvalues -- 2.26254 2.27305 2.28683 2.29214 2.30015 Beta virt. eigenvalues -- 2.30598 2.32362 2.32947 2.34113 2.36467 Beta virt. eigenvalues -- 2.36749 2.38501 2.39032 2.40446 2.41706 Beta virt. eigenvalues -- 2.42402 2.43550 2.44338 2.45966 2.46812 Beta virt. eigenvalues -- 2.47009 2.48925 2.51049 2.52861 2.54569 Beta virt. eigenvalues -- 2.54783 2.57033 2.58763 2.58863 2.60648 Beta virt. eigenvalues -- 2.63278 2.64615 2.65938 2.66539 2.68114 Beta virt. eigenvalues -- 2.69998 2.72231 2.73307 2.73797 2.76134 Beta virt. eigenvalues -- 2.77316 2.79147 2.80514 2.81677 2.84254 Beta virt. eigenvalues -- 2.86162 2.86814 2.89273 2.91138 2.92273 Beta virt. eigenvalues -- 2.93116 2.95088 2.98502 3.00297 3.00818 Beta virt. eigenvalues -- 3.01223 3.03142 3.06149 3.06837 3.08789 Beta virt. eigenvalues -- 3.10351 3.12356 3.13726 3.14710 3.15246 Beta virt. eigenvalues -- 3.17951 3.20399 3.21492 3.24470 3.25121 Beta virt. eigenvalues -- 3.26857 3.27662 3.28991 3.30306 3.31331 Beta virt. eigenvalues -- 3.33822 3.34849 3.35830 3.37146 3.39910 Beta virt. eigenvalues -- 3.41504 3.42056 3.43710 3.44053 3.44684 Beta virt. eigenvalues -- 3.46123 3.46873 3.48413 3.48674 3.49259 Beta virt. eigenvalues -- 3.51346 3.51507 3.53289 3.54060 3.54599 Beta virt. eigenvalues -- 3.56522 3.57996 3.59105 3.60249 3.61539 Beta virt. eigenvalues -- 3.61882 3.62883 3.63823 3.64243 3.65043 Beta virt. eigenvalues -- 3.66678 3.68254 3.69154 3.69991 3.71181 Beta virt. eigenvalues -- 3.71347 3.72223 3.73697 3.74289 3.75692 Beta virt. eigenvalues -- 3.76683 3.77680 3.77799 3.80168 3.81395 Beta virt. eigenvalues -- 3.81918 3.82876 3.83731 3.84780 3.86347 Beta virt. eigenvalues -- 3.86983 3.88081 3.88531 3.89980 3.92017 Beta virt. eigenvalues -- 3.93702 3.94225 3.95008 3.96571 3.96815 Beta virt. eigenvalues -- 3.98108 4.00334 4.01071 4.02105 4.03065 Beta virt. eigenvalues -- 4.04011 4.05763 4.06407 4.08097 4.08659 Beta virt. eigenvalues -- 4.10381 4.11366 4.11745 4.13214 4.14846 Beta virt. eigenvalues -- 4.15831 4.16476 4.17604 4.17765 4.19084 Beta virt. eigenvalues -- 4.19752 4.20992 4.22171 4.24477 4.26245 Beta virt. eigenvalues -- 4.28067 4.28563 4.29181 4.31752 4.32724 Beta virt. eigenvalues -- 4.34055 4.34943 4.37126 4.37798 4.38595 Beta virt. eigenvalues -- 4.38977 4.41980 4.42146 4.43154 4.44784 Beta virt. eigenvalues -- 4.45052 4.45943 4.47481 4.49684 4.52099 Beta virt. eigenvalues -- 4.52580 4.53455 4.54734 4.56738 4.58136 Beta virt. eigenvalues -- 4.58850 4.61234 4.61525 4.62707 4.63681 Beta virt. eigenvalues -- 4.64043 4.65104 4.67322 4.68444 4.68913 Beta virt. eigenvalues -- 4.70377 4.71461 4.72742 4.74977 4.75795 Beta virt. eigenvalues -- 4.76493 4.79286 4.80099 4.81467 4.82150 Beta virt. eigenvalues -- 4.85695 4.86202 4.87216 4.90396 4.92082 Beta virt. eigenvalues -- 4.93100 4.95201 4.97388 4.97612 4.99392 Beta virt. eigenvalues -- 4.99706 5.01615 5.03205 5.04614 5.05798 Beta virt. eigenvalues -- 5.06287 5.07991 5.08391 5.09977 5.10636 Beta virt. eigenvalues -- 5.10946 5.14258 5.14702 5.16037 5.17976 Beta virt. eigenvalues -- 5.19018 5.19318 5.21602 5.23082 5.25058 Beta virt. eigenvalues -- 5.26329 5.27534 5.29179 5.29822 5.33004 Beta virt. eigenvalues -- 5.33497 5.34684 5.35884 5.37355 5.38990 Beta virt. eigenvalues -- 5.41675 5.42140 5.42848 5.46757 5.48388 Beta virt. eigenvalues -- 5.48476 5.51561 5.52995 5.56189 5.56765 Beta virt. eigenvalues -- 5.57709 5.61061 5.61344 5.64913 5.67153 Beta virt. eigenvalues -- 5.68950 5.71383 5.76946 5.80683 5.80918 Beta virt. eigenvalues -- 5.85770 5.85878 5.87207 5.89360 5.91091 Beta virt. eigenvalues -- 5.94313 5.95496 5.98484 5.99172 6.02519 Beta virt. eigenvalues -- 6.04174 6.07444 6.11425 6.12242 6.12678 Beta virt. eigenvalues -- 6.13364 6.24179 6.30046 6.30387 6.34140 Beta virt. eigenvalues -- 6.38210 6.41740 6.43833 6.45566 6.49778 Beta virt. eigenvalues -- 6.51823 6.55705 6.58397 6.59225 6.61051 Beta virt. eigenvalues -- 6.64051 6.67186 6.68313 6.70045 6.71511 Beta virt. eigenvalues -- 6.75741 6.76749 6.76847 6.78034 6.80167 Beta virt. eigenvalues -- 6.83275 6.86716 6.90425 6.93636 6.98699 Beta virt. eigenvalues -- 7.00375 7.01561 7.03906 7.06081 7.09203 Beta virt. eigenvalues -- 7.10071 7.10940 7.14385 7.15944 7.16842 Beta virt. eigenvalues -- 7.19148 7.23721 7.29417 7.32068 7.37011 Beta virt. eigenvalues -- 7.46209 7.49059 7.53759 7.59394 7.63303 Beta virt. eigenvalues -- 7.65693 7.76444 7.88960 7.91498 8.04018 Beta virt. eigenvalues -- 8.12795 8.23480 8.37794 8.50842 14.62602 Beta virt. eigenvalues -- 15.36555 15.62524 16.17670 17.41922 17.76993 Beta virt. eigenvalues -- 18.22583 18.34224 18.78976 19.87288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.363899 0.419486 0.530934 0.395129 -0.877481 -0.071256 2 H 0.419486 0.376987 0.003854 -0.012991 -0.040001 -0.024904 3 H 0.530934 0.003854 0.432633 -0.016205 -0.083244 -0.089750 4 H 0.395129 -0.012991 -0.016205 0.397152 -0.042595 0.029682 5 C -0.877481 -0.040001 -0.083244 -0.042595 7.265009 -0.835809 6 C -0.071256 -0.024904 -0.089750 0.029682 -0.835809 7.645898 7 H -0.148929 -0.027576 -0.050303 0.007571 -0.232707 0.336144 8 C -0.034350 0.008638 0.014251 -0.006849 0.278944 -0.529510 9 H 0.003912 0.000561 -0.000190 0.000797 -0.030718 0.070111 10 H -0.002337 -0.000154 0.003039 -0.001021 0.058864 -0.302221 11 C -0.004315 -0.000983 -0.000392 -0.000486 -0.029974 -0.049033 12 H 0.000249 -0.000048 0.000051 0.000012 0.003599 -0.039632 13 H 0.000733 0.000051 -0.000428 0.000020 -0.019559 0.026051 14 H 0.000296 -0.000100 0.001094 -0.000067 0.024617 -0.034256 15 C -0.144417 -0.009605 0.001395 -0.029871 -0.714004 -0.125541 16 H 0.022445 -0.002454 0.002628 0.001180 -0.106769 -0.024110 17 H -0.031671 0.000357 -0.003029 -0.004483 0.080959 -0.010990 18 H -0.033601 0.002111 -0.005154 -0.004428 -0.131266 -0.000655 19 O 0.040535 0.000916 0.022606 0.001038 -0.666523 0.166016 20 O 0.003342 0.002147 -0.004946 -0.000676 -0.045042 0.154613 21 O 0.014353 0.014866 0.001757 0.001383 0.127287 -0.680339 22 O -0.002147 0.002511 -0.001695 0.002044 0.065368 -0.114771 23 H 0.001671 -0.000354 0.000674 -0.000287 -0.013925 -0.010894 7 8 9 10 11 12 1 C -0.148929 -0.034350 0.003912 -0.002337 -0.004315 0.000249 2 H -0.027576 0.008638 0.000561 -0.000154 -0.000983 -0.000048 3 H -0.050303 0.014251 -0.000190 0.003039 -0.000392 0.000051 4 H 0.007571 -0.006849 0.000797 -0.001021 -0.000486 0.000012 5 C -0.232707 0.278944 -0.030718 0.058864 -0.029974 0.003599 6 C 0.336144 -0.529510 0.070111 -0.302221 -0.049033 -0.039632 7 H 0.972393 -0.306375 -0.008434 -0.009846 0.018487 -0.003444 8 C -0.306375 6.822657 0.072158 0.458524 -0.239145 -0.005248 9 H -0.008434 0.072158 0.394400 -0.004980 -0.022606 -0.001264 10 H -0.009846 0.458524 -0.004980 0.649124 -0.165442 0.006646 11 C 0.018487 -0.239145 -0.022606 -0.165442 6.281106 0.402156 12 H -0.003444 -0.005248 -0.001264 0.006646 0.402156 0.341556 13 H 0.008612 -0.078501 -0.007779 -0.038393 0.481851 -0.005027 14 H -0.023524 0.021231 -0.003159 -0.003476 0.383657 0.009644 15 C 0.019649 -0.016181 -0.008473 0.010736 -0.002551 -0.000586 16 H 0.006245 0.003904 -0.002585 -0.008196 0.000859 -0.000087 17 H 0.001259 0.009759 -0.003125 -0.004919 0.001358 -0.000124 18 H 0.001691 0.001951 -0.000120 -0.000689 0.000234 0.000012 19 O 0.024339 0.081485 0.040371 0.013507 0.002671 -0.000252 20 O 0.005548 -0.311587 0.044239 -0.042589 -0.002594 0.001285 21 O 0.017856 0.055283 -0.004162 0.033701 -0.002233 0.015003 22 O 0.000693 -0.011884 -0.012130 -0.043058 0.019045 0.000228 23 H -0.003319 0.022813 -0.001395 0.001497 0.005332 0.001188 13 14 15 16 17 18 1 C 0.000733 0.000296 -0.144417 0.022445 -0.031671 -0.033601 2 H 0.000051 -0.000100 -0.009605 -0.002454 0.000357 0.002111 3 H -0.000428 0.001094 0.001395 0.002628 -0.003029 -0.005154 4 H 0.000020 -0.000067 -0.029871 0.001180 -0.004483 -0.004428 5 C -0.019559 0.024617 -0.714004 -0.106769 0.080959 -0.131266 6 C 0.026051 -0.034256 -0.125541 -0.024110 -0.010990 -0.000655 7 H 0.008612 -0.023524 0.019649 0.006245 0.001259 0.001691 8 C -0.078501 0.021231 -0.016181 0.003904 0.009759 0.001951 9 H -0.007779 -0.003159 -0.008473 -0.002585 -0.003125 -0.000120 10 H -0.038393 -0.003476 0.010736 -0.008196 -0.004919 -0.000689 11 C 0.481851 0.383657 -0.002551 0.000859 0.001358 0.000234 12 H -0.005027 0.009644 -0.000586 -0.000087 -0.000124 0.000012 13 H 0.430154 -0.023704 0.000567 0.000494 -0.000023 -0.000113 14 H -0.023704 0.378025 0.000167 -0.000599 0.000243 0.000118 15 C 0.000567 0.000167 6.942793 0.441768 0.306158 0.532448 16 H 0.000494 -0.000599 0.441768 0.380496 -0.012995 -0.002392 17 H -0.000023 0.000243 0.306158 -0.012995 0.384786 0.001459 18 H -0.000113 0.000118 0.532448 -0.002392 0.001459 0.413077 19 O 0.002959 -0.001130 0.113785 -0.001105 -0.008304 -0.004232 20 O -0.003468 -0.002315 -0.041217 0.016204 -0.003149 0.005354 21 O 0.000439 -0.006678 0.055111 -0.000669 0.012347 0.004016 22 O 0.003410 -0.000390 -0.019965 0.015978 -0.038782 0.001685 23 H -0.000091 0.000311 0.004779 0.003396 0.004885 -0.000068 19 20 21 22 23 1 C 0.040535 0.003342 0.014353 -0.002147 0.001671 2 H 0.000916 0.002147 0.014866 0.002511 -0.000354 3 H 0.022606 -0.004946 0.001757 -0.001695 0.000674 4 H 0.001038 -0.000676 0.001383 0.002044 -0.000287 5 C -0.666523 -0.045042 0.127287 0.065368 -0.013925 6 C 0.166016 0.154613 -0.680339 -0.114771 -0.010894 7 H 0.024339 0.005548 0.017856 0.000693 -0.003319 8 C 0.081485 -0.311587 0.055283 -0.011884 0.022813 9 H 0.040371 0.044239 -0.004162 -0.012130 -0.001395 10 H 0.013507 -0.042589 0.033701 -0.043058 0.001497 11 C 0.002671 -0.002594 -0.002233 0.019045 0.005332 12 H -0.000252 0.001285 0.015003 0.000228 0.001188 13 H 0.002959 -0.003468 0.000439 0.003410 -0.000091 14 H -0.001130 -0.002315 -0.006678 -0.000390 0.000311 15 C 0.113785 -0.041217 0.055111 -0.019965 0.004779 16 H -0.001105 0.016204 -0.000669 0.015978 0.003396 17 H -0.008304 -0.003149 0.012347 -0.038782 0.004885 18 H -0.004232 0.005354 0.004016 0.001685 -0.000068 19 O 9.088275 -0.310484 0.009890 -0.000985 0.000380 20 O -0.310484 9.116703 0.000487 -0.002653 -0.000231 21 O 0.009890 0.000487 9.105498 -0.175348 0.027909 22 O -0.000985 -0.002653 -0.175348 8.505589 0.084008 23 H 0.000380 -0.000231 0.027909 0.084008 0.760264 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.026769 -0.006424 -0.001176 0.006282 -0.046818 0.034688 2 H -0.006424 0.002334 0.001313 -0.002710 0.013845 -0.009377 3 H -0.001176 0.001313 -0.000827 -0.001141 0.000868 0.000461 4 H 0.006282 -0.002710 -0.001141 0.004676 -0.017213 0.009299 5 C -0.046818 0.013845 0.000868 -0.017213 0.128919 -0.080188 6 C 0.034688 -0.009377 0.000461 0.009299 -0.080188 0.142626 7 H 0.003776 -0.000970 -0.000041 0.000967 -0.018634 0.030179 8 C -0.021513 0.002249 -0.000452 -0.002901 0.055065 -0.168105 9 H 0.000700 -0.000339 -0.000302 0.000238 -0.007552 0.020957 10 H -0.001759 0.000256 -0.000023 -0.000271 0.002786 -0.014080 11 C -0.001115 0.000030 0.000114 -0.000049 0.006019 -0.010124 12 H -0.000042 -0.000008 0.000020 -0.000009 -0.000210 0.000514 13 H 0.000159 -0.000004 0.000002 0.000023 0.000820 0.001511 14 H -0.000452 0.000079 -0.000018 -0.000086 0.000868 0.000787 15 C 0.001379 0.000006 -0.000034 0.000131 -0.010011 0.030285 16 H 0.000169 -0.000001 0.000043 0.000071 -0.000281 -0.001394 17 H -0.001494 0.000341 0.000162 -0.000584 0.009904 -0.011176 18 H 0.000946 -0.000227 0.000034 0.000424 -0.007016 0.005480 19 O 0.002915 -0.000867 -0.000264 0.003775 -0.003353 -0.029200 20 O 0.008339 -0.000622 0.000219 0.000723 -0.007935 0.058710 21 O -0.001904 0.000559 0.000295 -0.000818 0.005974 -0.034943 22 O -0.000071 0.000024 -0.000038 0.000044 -0.001081 0.004070 23 H -0.000071 -0.000005 -0.000004 0.000003 0.000226 -0.001043 7 8 9 10 11 12 1 C 0.003776 -0.021513 0.000700 -0.001759 -0.001115 -0.000042 2 H -0.000970 0.002249 -0.000339 0.000256 0.000030 -0.000008 3 H -0.000041 -0.000452 -0.000302 -0.000023 0.000114 0.000020 4 H 0.000967 -0.002901 0.000238 -0.000271 -0.000049 -0.000009 5 C -0.018634 0.055065 -0.007552 0.002786 0.006019 -0.000210 6 C 0.030179 -0.168105 0.020957 -0.014080 -0.010124 0.000514 7 H -0.003122 -0.003285 0.000265 -0.002214 -0.003707 0.000375 8 C -0.003285 0.858799 -0.034789 0.026404 0.015492 -0.009479 9 H 0.000265 -0.034789 -0.094686 -0.007956 0.003799 -0.000948 10 H -0.002214 0.026404 -0.007956 -0.018714 0.010480 0.001115 11 C -0.003707 0.015492 0.003799 0.010480 -0.012251 0.015170 12 H 0.000375 -0.009479 -0.000948 0.001115 0.015170 0.014725 13 H 0.000199 0.000752 0.003835 -0.000406 -0.004848 -0.000746 14 H -0.000442 0.002036 -0.000040 0.000054 -0.000411 0.000280 15 C 0.000296 -0.021384 -0.000579 -0.001788 0.000615 0.000004 16 H -0.000254 0.005850 -0.001265 0.000122 -0.000045 -0.000057 17 H -0.000783 0.003511 -0.000438 0.000772 0.000150 -0.000002 18 H 0.000306 -0.001963 0.000336 -0.000446 -0.000005 0.000002 19 O -0.001661 0.053255 -0.004689 0.001258 0.000663 -0.000123 20 O 0.008252 -0.170804 -0.017808 -0.002489 -0.008082 0.000566 21 O -0.002179 0.006139 -0.002928 0.004747 0.002239 -0.000180 22 O -0.000017 0.000943 0.000074 -0.000652 -0.000709 -0.000031 23 H 0.000069 -0.001444 -0.000095 0.000006 0.000241 0.000049 13 14 15 16 17 18 1 C 0.000159 -0.000452 0.001379 0.000169 -0.001494 0.000946 2 H -0.000004 0.000079 0.000006 -0.000001 0.000341 -0.000227 3 H 0.000002 -0.000018 -0.000034 0.000043 0.000162 0.000034 4 H 0.000023 -0.000086 0.000131 0.000071 -0.000584 0.000424 5 C 0.000820 0.000868 -0.010011 -0.000281 0.009904 -0.007016 6 C 0.001511 0.000787 0.030285 -0.001394 -0.011176 0.005480 7 H 0.000199 -0.000442 0.000296 -0.000254 -0.000783 0.000306 8 C 0.000752 0.002036 -0.021384 0.005850 0.003511 -0.001963 9 H 0.003835 -0.000040 -0.000579 -0.001265 -0.000438 0.000336 10 H -0.000406 0.000054 -0.001788 0.000122 0.000772 -0.000446 11 C -0.004848 -0.000411 0.000615 -0.000045 0.000150 -0.000005 12 H -0.000746 0.000280 0.000004 -0.000057 -0.000002 0.000002 13 H 0.000377 0.001251 0.000091 0.000083 -0.000032 -0.000003 14 H 0.001251 0.004036 -0.000114 0.000021 0.000087 -0.000044 15 C 0.000091 -0.000114 -0.000474 -0.000444 -0.001961 0.001333 16 H 0.000083 0.000021 -0.000444 0.002435 -0.000356 -0.000379 17 H -0.000032 0.000087 -0.001961 -0.000356 0.001839 -0.001180 18 H -0.000003 -0.000044 0.001333 -0.000379 -0.001180 0.002946 19 O -0.000490 0.000116 -0.005288 0.001335 -0.000846 -0.000217 20 O 0.000766 -0.000504 0.007462 -0.004051 -0.000319 0.000768 21 O -0.000258 0.000285 -0.002321 -0.000301 0.001691 -0.000351 22 O 0.000065 -0.000067 -0.000445 0.000064 0.000008 0.000017 23 H -0.000005 0.000010 -0.000059 -0.000017 0.000047 0.000011 19 20 21 22 23 1 C 0.002915 0.008339 -0.001904 -0.000071 -0.000071 2 H -0.000867 -0.000622 0.000559 0.000024 -0.000005 3 H -0.000264 0.000219 0.000295 -0.000038 -0.000004 4 H 0.003775 0.000723 -0.000818 0.000044 0.000003 5 C -0.003353 -0.007935 0.005974 -0.001081 0.000226 6 C -0.029200 0.058710 -0.034943 0.004070 -0.001043 7 H -0.001661 0.008252 -0.002179 -0.000017 0.000069 8 C 0.053255 -0.170804 0.006139 0.000943 -0.001444 9 H -0.004689 -0.017808 -0.002928 0.000074 -0.000095 10 H 0.001258 -0.002489 0.004747 -0.000652 0.000006 11 C 0.000663 -0.008082 0.002239 -0.000709 0.000241 12 H -0.000123 0.000566 -0.000180 -0.000031 0.000049 13 H -0.000490 0.000766 -0.000258 0.000065 -0.000005 14 H 0.000116 -0.000504 0.000285 -0.000067 0.000010 15 C -0.005288 0.007462 -0.002321 -0.000445 -0.000059 16 H 0.001335 -0.004051 -0.000301 0.000064 -0.000017 17 H -0.000846 -0.000319 0.001691 0.000008 0.000047 18 H -0.000217 0.000768 -0.000351 0.000017 0.000011 19 O 0.080742 -0.044782 0.003229 -0.000300 0.000038 20 O -0.044782 0.581360 -0.004641 0.000779 -0.000017 21 O 0.003229 -0.004641 0.056998 0.001816 0.000480 22 O -0.000300 0.000779 0.001816 -0.004814 0.000512 23 H 0.000038 -0.000017 0.000480 0.000512 -0.000099 Mulliken charges and spin densities: 1 2 1 C -1.446483 0.003281 2 H 0.286685 -0.000519 3 H 0.240418 -0.000791 4 H 0.283950 0.000873 5 C 1.964970 0.025003 6 C 0.515156 -0.020065 7 H 0.393967 0.007375 8 C -0.311969 0.594375 9 H 0.484570 -0.144211 10 H 0.391683 -0.002800 11 C -1.077000 0.013666 12 H 0.274084 0.020982 13 H 0.221747 0.003143 14 H 0.279996 0.007732 15 C -1.316946 -0.003297 16 H 0.266366 0.001349 17 H 0.318023 -0.000659 18 H 0.218562 0.000772 19 O -0.615757 0.055246 20 O -0.578971 0.405890 21 O -0.627757 0.033630 22 O -0.276752 0.000191 23 H 0.111457 -0.001167 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.635429 0.002844 5 C 1.964970 0.025003 6 C 0.909124 -0.012690 8 C 0.079714 0.591575 11 C -0.301173 0.045524 15 C -0.513995 -0.001836 19 O -0.615757 0.055246 20 O -0.094401 0.261679 21 O -0.627757 0.033630 22 O -0.165295 -0.000976 APT charges: 1 1 C 0.009975 2 H 0.021021 3 H 0.001860 4 H 0.000393 5 C 0.410380 6 C 0.181081 7 H -0.021167 8 C 0.307343 9 H -0.230798 10 H -0.017953 11 C -0.021523 12 H -0.022514 13 H -0.000697 14 H 0.006660 15 C -0.036297 16 H 0.007106 17 H 0.027570 18 H 0.002497 19 O -0.417554 20 O 0.081512 21 O -0.248422 22 O -0.290180 23 H 0.249707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033249 5 C 0.410380 6 C 0.159914 8 C 0.289390 11 C -0.038075 15 C 0.000876 19 O -0.417554 20 O -0.149286 21 O -0.248422 22 O -0.040473 Electronic spatial extent (au): = 1481.1701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5458 Y= 1.6195 Z= -0.1046 Tot= 3.0190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3040 YY= -68.4829 ZZ= -60.6766 XY= -1.9633 XZ= 2.1628 YZ= 2.1850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8505 YY= -7.3284 ZZ= 0.4779 XY= -1.9633 XZ= 2.1628 YZ= 2.1850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5687 YYY= 15.8208 ZZZ= 0.2716 XYY= 16.6729 XXY= 11.8728 XXZ= 5.9659 XZZ= 2.5716 YZZ= 0.5870 YYZ= 2.4215 XYZ= 4.2369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.6819 YYYY= -692.7689 ZZZZ= -314.0172 XXXY= 41.5487 XXXZ= 9.7442 YYYX= 30.7153 YYYZ= 13.4967 ZZZX= 6.6620 ZZZY= 4.0565 XXYY= -233.5510 XXZZ= -198.6789 YYZZ= -167.7225 XXYZ= 6.6080 YYXZ= 14.1594 ZZXY= 7.3821 N-N= 6.235141803170D+02 E-N=-2.505085678186D+03 KE= 5.340442471471D+02 Exact polarizability: 117.994 1.534 95.551 -0.080 0.023 87.399 Approx polarizability: 113.367 5.972 105.378 2.560 -1.043 102.173 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00053 -0.60039 -0.21424 -0.20027 2 H(1) -0.00013 -0.59043 -0.21068 -0.19695 3 H(1) -0.00003 -0.13550 -0.04835 -0.04520 4 H(1) 0.00022 0.96976 0.34603 0.32348 5 C(13) -0.00271 -3.04423 -1.08626 -1.01545 6 C(13) 0.01581 17.77889 6.34395 5.93040 7 H(1) 0.00019 0.85604 0.30546 0.28554 8 C(13) 0.08512 95.69415 34.14605 31.92013 9 H(1) -0.02589 -115.71857 -41.29126 -38.59956 10 H(1) -0.00570 -25.47636 -9.09060 -8.49800 11 C(13) -0.00672 -7.55512 -2.69585 -2.52012 12 H(1) 0.01838 82.17282 29.32131 27.40990 13 H(1) 0.00153 6.85169 2.44485 2.28548 14 H(1) 0.00443 19.80199 7.06584 6.60523 15 C(13) 0.00050 0.56468 0.20149 0.18836 16 H(1) -0.00009 -0.42013 -0.14991 -0.14014 17 H(1) -0.00006 -0.28941 -0.10327 -0.09654 18 H(1) 0.00061 2.71620 0.96921 0.90603 19 O(17) 0.02254 -13.66602 -4.87638 -4.55849 20 O(17) 0.02769 -16.78352 -5.98878 -5.59838 21 O(17) 0.01087 -6.58956 -2.35132 -2.19804 22 O(17) 0.00211 -1.27680 -0.45559 -0.42589 23 H(1) 0.00003 0.13436 0.04794 0.04482 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000565 -0.000066 -0.000499 2 Atom 0.000245 0.000858 -0.001102 3 Atom -0.000172 -0.001081 0.001253 4 Atom 0.001587 -0.000166 -0.001421 5 Atom 0.022627 -0.000317 -0.022310 6 Atom 0.002215 -0.009066 0.006851 7 Atom -0.003892 -0.002803 0.006694 8 Atom -0.006441 0.299837 -0.293396 9 Atom 0.105251 0.002187 -0.107438 10 Atom -0.026784 -0.007229 0.034013 11 Atom 0.021161 -0.012083 -0.009078 12 Atom 0.004448 -0.000865 -0.003582 13 Atom 0.009332 -0.001922 -0.007410 14 Atom -0.002615 -0.002923 0.005538 15 Atom -0.001580 0.000506 0.001074 16 Atom -0.001416 0.001084 0.000332 17 Atom -0.000286 0.002293 -0.002007 18 Atom 0.002061 0.000102 -0.002163 19 Atom 0.313646 -0.154102 -0.159544 20 Atom 1.198149 -0.448934 -0.749215 21 Atom -0.094839 0.154054 -0.059215 22 Atom 0.002864 0.010602 -0.013466 23 Atom -0.002675 0.005293 -0.002617 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001593 0.002724 -0.001969 2 Atom -0.001950 0.001367 -0.001937 3 Atom -0.001080 0.002680 -0.002343 4 Atom -0.002286 0.001735 -0.001203 5 Atom 0.017598 -0.003994 -0.008629 6 Atom -0.005109 -0.004601 -0.005955 7 Atom 0.000068 0.003884 -0.007074 8 Atom 0.468523 -0.127050 -0.178505 9 Atom 0.156049 -0.038555 -0.036239 10 Atom 0.024293 0.009173 0.019515 11 Atom 0.008080 -0.019919 -0.002359 12 Atom 0.002565 -0.007055 -0.001862 13 Atom -0.007261 -0.000355 -0.000292 14 Atom -0.003183 -0.007464 0.006936 15 Atom -0.004169 -0.004528 0.002930 16 Atom -0.002647 -0.004498 0.005972 17 Atom -0.002588 -0.001380 0.001914 18 Atom -0.003357 -0.002381 0.001981 19 Atom 0.059102 -0.180227 0.002308 20 Atom 1.029161 -0.612178 -0.299276 21 Atom 0.007977 -0.000603 -0.083051 22 Atom 0.000184 -0.002695 0.000359 23 Atom 0.001739 0.001129 0.001900 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.388 -0.138 -0.129 -0.5126 0.2775 0.8125 1 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.5678 0.8194 0.0783 Bcc 0.0042 0.570 0.203 0.190 0.6441 -0.5015 0.5776 Baa -0.0023 -1.232 -0.440 -0.411 -0.1129 0.4669 0.8771 2 H(1) Bbb -0.0014 -0.737 -0.263 -0.246 0.8151 0.5484 -0.1870 Bcc 0.0037 1.969 0.703 0.657 -0.5682 0.6938 -0.4425 Baa -0.0028 -1.469 -0.524 -0.490 -0.4012 0.6480 0.6474 3 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.7500 0.6381 -0.1739 Bcc 0.0045 2.382 0.850 0.795 0.5258 -0.4158 0.7421 Baa -0.0022 -1.198 -0.428 -0.400 -0.2916 0.2181 0.9314 4 H(1) Bbb -0.0017 -0.927 -0.331 -0.309 0.5712 0.8207 -0.0133 Bcc 0.0040 2.125 0.758 0.709 0.7673 -0.5281 0.3639 Baa -0.0254 -3.408 -1.216 -1.137 -0.0538 0.3584 0.9320 5 C(13) Bbb -0.0078 -1.050 -0.375 -0.350 -0.5040 0.7960 -0.3352 Bcc 0.0332 4.458 1.591 1.487 0.8620 0.4878 -0.1378 Baa -0.0136 -1.826 -0.652 -0.609 0.3764 0.8634 0.3359 6 C(13) Bbb 0.0035 0.472 0.168 0.157 0.8289 -0.4758 0.2941 Bcc 0.0101 1.355 0.483 0.452 -0.4137 -0.1678 0.8948 Baa -0.0077 -4.107 -1.465 -1.370 -0.5092 0.7100 0.4864 7 H(1) Bbb -0.0035 -1.889 -0.674 -0.630 0.8316 0.5515 0.0655 Bcc 0.0112 5.996 2.140 2.000 0.2217 -0.4379 0.8713 Baa -0.3470 -46.562 -16.614 -15.531 0.7030 -0.6101 -0.3656 8 C(13) Bbb -0.3415 -45.828 -16.353 -15.287 0.4218 -0.0563 0.9049 Bcc 0.6885 92.390 32.967 30.818 0.5727 0.7903 -0.2178 Baa -0.1203 -64.196 -22.907 -21.413 -0.2308 0.5346 0.8130 9 H(1) Bbb -0.1060 -56.553 -20.179 -18.864 -0.5556 0.6135 -0.5612 Bcc 0.2263 120.749 43.086 40.277 0.7987 0.5813 -0.1554 Baa -0.0434 -23.131 -8.254 -7.716 0.8166 -0.5752 0.0483 10 H(1) Bbb -0.0030 -1.598 -0.570 -0.533 0.5195 0.6959 -0.4958 Bcc 0.0463 24.730 8.824 8.249 0.2516 0.4299 0.8671 Baa -0.0193 -2.595 -0.926 -0.866 0.4667 -0.2434 0.8503 11 C(13) Bbb -0.0132 -1.778 -0.634 -0.593 -0.0500 0.9526 0.3001 Bcc 0.0326 4.373 1.560 1.459 0.8830 0.1825 -0.4325 Baa -0.0077 -4.109 -1.466 -1.371 0.4934 0.0514 0.8683 12 H(1) Bbb -0.0018 -0.964 -0.344 -0.322 -0.2776 0.9554 0.1012 Bcc 0.0095 5.073 1.810 1.692 0.8243 0.2910 -0.4856 Baa -0.0075 -4.001 -1.428 -1.335 0.0976 0.1784 0.9791 13 H(1) Bbb -0.0054 -2.878 -1.027 -0.960 0.4291 0.8801 -0.2031 Bcc 0.0129 6.879 2.455 2.295 0.8980 -0.4399 -0.0094 Baa -0.0075 -4.018 -1.434 -1.340 0.6043 -0.5073 0.6144 14 H(1) Bbb -0.0060 -3.176 -1.133 -1.059 0.6584 0.7522 -0.0264 Bcc 0.0135 7.194 2.567 2.400 -0.4488 0.4204 0.7886 Baa -0.0056 -0.755 -0.269 -0.252 0.8355 0.3770 0.3997 15 C(13) Bbb -0.0022 -0.289 -0.103 -0.096 -0.0074 0.7352 -0.6779 Bcc 0.0078 1.044 0.373 0.348 -0.5494 0.5634 0.6170 Baa -0.0061 -3.241 -1.157 -1.081 0.4700 -0.4565 0.7555 16 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.7684 0.6327 -0.0958 Bcc 0.0091 4.861 1.734 1.621 -0.4343 0.6255 0.6481 Baa -0.0029 -1.524 -0.544 -0.508 0.3070 -0.1921 0.9321 17 H(1) Bbb -0.0019 -0.994 -0.355 -0.332 0.8074 0.5710 -0.1483 Bcc 0.0047 2.518 0.898 0.840 -0.5038 0.7982 0.3304 Baa -0.0034 -1.808 -0.645 -0.603 0.1978 -0.3329 0.9220 18 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.6413 0.7553 0.1351 Bcc 0.0058 3.086 1.101 1.029 0.7414 -0.5645 -0.3629 Baa -0.2269 16.421 5.859 5.477 0.3311 -0.2970 0.8956 19 O(17) Bbb -0.1533 11.090 3.957 3.699 0.0012 0.9493 0.3144 Bcc 0.3802 -27.511 -9.816 -9.177 0.9436 0.1030 -0.3146 Baa -0.9446 68.350 24.389 22.799 -0.3669 0.9012 0.2309 20 O(17) Bbb -0.9254 66.961 23.893 22.336 0.3238 -0.1090 0.9398 Bcc 1.8700 -135.311 -48.282 -45.135 0.8721 0.4195 -0.2518 Baa -0.0956 6.916 2.468 2.307 0.9680 -0.1066 -0.2274 21 O(17) Bbb -0.0872 6.311 2.252 2.105 0.2496 0.3078 0.9181 Bcc 0.1828 -13.227 -4.720 -4.412 0.0279 0.9455 -0.3245 Baa -0.0139 1.006 0.359 0.336 0.1588 -0.0156 0.9872 22 O(17) Bbb 0.0033 -0.238 -0.085 -0.080 0.9871 -0.0170 -0.1591 Bcc 0.0106 -0.768 -0.274 -0.256 0.0192 0.9997 0.0127 Baa -0.0038 -2.015 -0.719 -0.672 -0.7056 -0.0131 0.7085 23 H(1) Bbb -0.0024 -1.270 -0.453 -0.424 0.6748 -0.3179 0.6661 Bcc 0.0062 3.285 1.172 1.096 0.2165 0.9480 0.2332 --------------------------------------------------------------------------------- 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 ----1946.3888 -5.9302 -4.5894 -0.0012 -0.0005 0.0007 Low frequencies --- 6.7660 57.9428 104.0605 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.2617228 53.6978314 28.2414408 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 -- -1946.3888 57.9396 104.0551 Red. masses -- 1.1118 3.7728 3.6746 Frc consts -- 2.4816 0.0075 0.0234 IR Inten -- 1230.9186 1.8715 2.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.12 0.13 -0.04 -0.09 -0.07 2 1 0.00 0.00 0.00 -0.02 0.13 0.23 -0.06 -0.09 -0.13 3 1 0.00 0.00 0.00 -0.07 0.21 0.08 -0.02 -0.14 -0.04 4 1 0.00 0.00 0.00 -0.03 0.11 0.15 -0.05 -0.09 -0.08 5 6 0.00 0.01 0.00 -0.01 0.01 0.04 -0.05 -0.02 -0.02 6 6 0.01 0.00 0.00 -0.02 -0.06 0.00 -0.05 -0.02 -0.01 7 1 0.00 0.00 0.00 -0.04 -0.15 0.02 -0.04 0.01 -0.02 8 6 -0.04 -0.05 0.02 -0.04 -0.02 0.06 -0.04 -0.02 -0.03 9 1 0.81 0.56 -0.13 -0.04 -0.09 -0.10 0.00 -0.08 -0.10 10 1 0.05 0.09 -0.05 -0.21 -0.06 0.12 -0.15 -0.09 0.02 11 6 0.01 0.01 -0.01 0.11 0.14 0.19 0.10 0.23 -0.01 12 1 0.01 -0.01 0.00 0.09 0.23 0.35 0.03 0.37 0.16 13 1 -0.01 0.00 0.00 0.08 0.15 0.23 0.13 0.22 -0.04 14 1 0.00 0.00 0.01 0.29 0.18 0.09 0.26 0.31 -0.12 15 6 0.00 0.00 0.00 0.06 -0.08 0.10 -0.05 0.09 -0.06 16 1 0.00 0.00 0.00 0.07 -0.18 0.05 -0.14 0.00 -0.02 17 1 0.00 0.00 0.00 0.13 -0.08 0.18 0.12 0.09 -0.10 18 1 0.00 0.00 0.00 0.05 -0.04 0.10 -0.12 0.26 -0.09 19 8 0.01 -0.01 0.02 -0.07 0.02 -0.05 -0.08 -0.02 0.06 20 8 -0.05 0.00 -0.02 -0.05 -0.09 -0.14 -0.02 0.00 0.03 21 8 0.00 0.00 0.00 0.04 -0.07 -0.12 -0.07 -0.01 0.04 22 8 0.00 0.00 0.00 0.01 0.04 -0.17 0.26 -0.13 0.06 23 1 0.00 -0.01 0.00 0.02 -0.01 -0.15 0.28 -0.20 -0.12 4 5 6 A A A Frequencies -- 146.4310 185.5397 199.0533 Red. masses -- 3.9064 1.1729 1.2201 Frc consts -- 0.0494 0.0238 0.0285 IR Inten -- 0.4143 0.5166 0.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.02 -0.03 -0.02 0.01 0.04 0.00 -0.01 2 1 0.23 0.01 -0.13 0.02 -0.03 -0.07 -0.20 0.06 0.24 3 1 -0.03 -0.08 0.03 -0.11 -0.09 0.03 0.30 0.24 -0.08 4 1 0.05 0.24 0.03 -0.02 0.05 0.08 0.03 -0.31 -0.21 5 6 0.02 0.03 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 6 6 0.02 -0.08 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.04 7 1 -0.01 -0.06 -0.02 0.00 0.04 -0.04 -0.01 -0.02 0.04 8 6 0.04 -0.12 -0.07 0.00 0.01 -0.03 0.02 -0.02 0.01 9 1 0.01 -0.13 -0.11 0.00 0.01 -0.03 0.02 -0.02 -0.01 10 1 -0.01 -0.19 -0.02 -0.02 0.00 -0.03 0.05 -0.05 0.02 11 6 0.13 0.12 -0.12 0.02 -0.04 0.04 -0.01 0.00 -0.05 12 1 0.04 0.27 0.04 0.35 -0.09 0.51 0.10 0.00 0.15 13 1 0.19 0.10 -0.20 -0.33 -0.45 -0.03 -0.11 -0.21 -0.16 14 1 0.23 0.23 -0.23 0.08 0.35 -0.26 -0.04 0.21 -0.19 15 6 0.01 0.09 -0.01 0.05 0.02 -0.01 -0.06 0.01 0.01 16 1 0.06 0.21 0.01 0.12 0.11 -0.03 -0.27 -0.28 0.06 17 1 -0.09 0.09 -0.07 -0.04 0.02 -0.05 0.26 0.01 0.10 18 1 0.05 0.01 0.02 0.09 -0.05 0.07 -0.21 0.29 -0.16 19 8 -0.08 0.03 0.09 0.00 0.00 0.00 -0.01 0.00 0.03 20 8 -0.04 0.04 0.07 0.01 0.01 0.00 0.02 -0.02 0.00 21 8 0.14 -0.11 0.00 -0.04 0.03 0.00 0.02 -0.01 -0.01 22 8 -0.26 -0.08 0.03 -0.01 -0.01 0.02 -0.02 0.05 -0.03 23 1 -0.27 -0.08 0.31 -0.03 0.06 -0.03 -0.01 0.02 0.00 7 8 9 A A A Frequencies -- 220.6886 228.8881 250.0778 Red. masses -- 1.7690 1.3857 1.3084 Frc consts -- 0.0508 0.0428 0.0482 IR Inten -- 3.6738 16.1332 76.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.02 0.05 0.01 -0.01 0.06 0.06 -0.01 2 1 0.43 -0.07 -0.32 0.30 -0.05 -0.22 0.05 0.07 0.11 3 1 -0.15 -0.31 0.09 -0.12 -0.21 0.06 0.15 0.17 -0.05 4 1 0.04 0.44 0.09 0.03 0.31 0.08 0.05 0.01 -0.10 5 6 -0.02 -0.01 0.04 0.01 -0.01 0.01 0.01 -0.01 0.00 6 6 -0.01 0.00 0.08 0.00 -0.01 0.00 0.00 -0.02 0.01 7 1 -0.03 -0.03 0.08 0.01 0.00 0.00 0.00 -0.04 0.02 8 6 0.00 -0.01 0.04 0.01 0.01 0.00 0.01 -0.01 0.02 9 1 0.00 -0.02 0.03 0.02 0.01 -0.03 -0.01 0.00 0.03 10 1 0.04 -0.05 0.05 0.01 0.02 -0.01 0.04 0.02 0.00 11 6 -0.05 0.04 -0.07 0.01 -0.03 0.01 0.00 0.02 -0.02 12 1 0.00 0.06 0.07 -0.01 -0.05 -0.07 -0.01 0.04 0.00 13 1 -0.08 -0.13 -0.20 0.03 0.03 0.06 0.02 0.00 -0.06 14 1 -0.11 0.22 -0.17 0.00 -0.11 0.07 -0.01 0.06 -0.05 15 6 -0.12 -0.07 0.03 0.06 0.05 0.00 -0.03 -0.04 0.00 16 1 -0.12 -0.02 0.05 -0.13 -0.26 0.03 0.05 0.08 0.00 17 1 -0.22 -0.07 0.04 0.46 0.05 0.07 -0.20 -0.04 -0.02 18 1 -0.09 -0.17 -0.03 -0.10 0.41 -0.10 0.04 -0.19 0.04 19 8 0.02 -0.02 -0.01 -0.04 0.00 0.03 0.00 -0.01 -0.01 20 8 0.00 -0.03 0.00 0.03 -0.05 -0.05 -0.03 0.03 0.04 21 8 0.03 -0.01 0.00 -0.08 0.01 0.01 -0.05 -0.02 -0.01 22 8 0.06 0.10 -0.05 -0.04 -0.01 0.02 0.03 -0.06 0.01 23 1 0.11 -0.10 -0.01 -0.11 0.31 -0.15 -0.16 0.77 -0.41 10 11 12 A A A Frequencies -- 271.6957 281.6233 299.3521 Red. masses -- 2.5824 2.3927 3.5074 Frc consts -- 0.1123 0.1118 0.1852 IR Inten -- 12.2269 19.5456 2.5492 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.15 0.02 -0.16 -0.04 0.05 0.02 -0.02 -0.04 2 1 0.22 0.12 0.10 -0.11 -0.06 -0.13 0.03 -0.03 -0.05 3 1 -0.02 0.19 -0.01 -0.36 -0.19 0.08 -0.01 -0.02 -0.05 4 1 0.03 0.29 0.01 -0.12 0.06 0.26 0.02 -0.01 -0.02 5 6 0.00 -0.01 -0.01 -0.02 0.03 -0.02 0.03 -0.05 -0.09 6 6 -0.01 -0.01 -0.06 0.00 0.04 -0.04 0.01 0.00 -0.01 7 1 -0.05 -0.03 -0.06 -0.03 0.02 -0.04 0.11 0.05 -0.02 8 6 0.04 0.06 -0.06 -0.02 0.02 -0.01 -0.07 -0.03 0.03 9 1 0.04 0.09 0.03 0.02 0.03 0.04 -0.14 -0.05 0.13 10 1 0.03 0.11 -0.08 -0.02 0.08 -0.04 -0.06 -0.03 0.03 11 6 0.06 -0.03 0.03 -0.02 0.01 0.02 -0.06 0.09 -0.04 12 1 0.13 -0.09 0.03 0.01 0.01 0.06 -0.14 0.19 0.03 13 1 -0.02 -0.02 0.11 -0.05 -0.01 0.03 0.01 0.05 -0.15 14 1 0.09 -0.07 0.05 0.01 0.03 0.00 -0.06 0.19 -0.11 15 6 -0.07 -0.12 0.00 -0.08 -0.05 -0.01 0.23 -0.14 -0.02 16 1 -0.22 -0.33 0.03 -0.27 -0.33 0.03 0.21 -0.43 -0.13 17 1 0.06 -0.12 0.15 0.17 -0.05 0.13 0.53 -0.14 0.14 18 1 -0.15 -0.02 -0.17 -0.20 0.16 -0.19 0.16 0.09 0.04 19 8 0.04 -0.01 0.00 0.08 0.02 -0.04 0.04 -0.05 -0.08 20 8 0.03 0.13 0.10 0.01 0.06 0.03 -0.19 0.07 0.16 21 8 -0.11 0.01 -0.05 0.19 -0.03 -0.03 -0.01 0.02 0.04 22 8 -0.01 -0.12 -0.02 0.00 -0.08 0.03 -0.01 0.09 0.01 23 1 0.09 -0.56 0.13 -0.13 0.48 -0.07 0.02 -0.04 0.05 13 14 15 A A A Frequencies -- 336.9080 375.5913 414.9221 Red. masses -- 3.7453 2.7384 4.3089 Frc consts -- 0.2505 0.2276 0.4371 IR Inten -- 4.5203 0.1167 5.3017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 -0.09 0.10 0.14 -0.03 -0.15 0.01 2 1 -0.08 -0.03 -0.01 -0.01 0.10 0.29 -0.24 -0.14 -0.30 3 1 -0.11 -0.04 0.01 -0.34 0.26 0.01 -0.01 -0.41 0.14 4 1 -0.04 -0.04 0.07 -0.04 0.17 0.34 0.02 -0.30 0.11 5 6 -0.02 -0.02 -0.01 0.02 -0.07 -0.05 0.05 0.09 0.07 6 6 0.04 0.01 -0.02 0.02 -0.06 0.05 0.06 -0.04 0.12 7 1 0.00 0.17 -0.06 0.08 -0.05 0.05 0.03 -0.17 0.15 8 6 0.08 -0.13 -0.16 0.04 -0.07 0.06 0.15 -0.04 0.11 9 1 -0.01 -0.11 -0.18 0.01 -0.08 0.08 -0.06 -0.02 0.06 10 1 0.02 -0.22 -0.11 0.06 -0.08 0.06 0.22 -0.12 0.13 11 6 0.23 -0.12 0.00 0.02 0.00 -0.03 0.09 -0.03 -0.04 12 1 0.19 -0.11 -0.05 -0.03 0.05 -0.01 0.06 -0.01 -0.08 13 1 0.22 0.08 0.21 0.09 -0.03 -0.12 0.17 -0.08 -0.16 14 1 0.44 -0.33 0.06 -0.01 0.06 -0.06 -0.01 0.03 -0.05 15 6 -0.09 -0.08 -0.01 -0.03 0.13 -0.14 -0.01 0.03 0.11 16 1 -0.13 -0.12 0.01 -0.12 0.28 0.00 -0.06 -0.03 0.12 17 1 -0.12 -0.08 0.06 0.03 0.14 -0.40 0.02 0.03 0.16 18 1 -0.09 -0.13 -0.10 -0.08 0.26 -0.14 -0.04 0.06 0.04 19 8 -0.10 0.00 0.02 0.12 -0.08 -0.09 0.08 0.17 -0.14 20 8 -0.09 0.05 0.04 -0.01 -0.02 0.04 -0.14 0.13 -0.08 21 8 -0.01 0.06 0.07 -0.07 -0.04 0.04 -0.15 -0.04 -0.03 22 8 0.04 0.21 0.02 0.00 0.06 -0.01 -0.02 -0.08 -0.05 23 1 0.04 0.25 -0.08 0.02 -0.03 -0.04 0.00 -0.17 -0.08 16 17 18 A A A Frequencies -- 459.2247 499.1044 551.8727 Red. masses -- 4.3373 4.4491 2.6208 Frc consts -- 0.5389 0.6530 0.4703 IR Inten -- 1.1463 3.1262 7.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.06 -0.06 0.06 -0.14 0.03 -0.02 0.01 2 1 0.13 -0.04 0.01 0.02 0.05 -0.14 0.15 -0.04 0.07 3 1 0.27 -0.09 0.11 0.11 0.04 -0.10 0.16 0.00 0.03 4 1 0.10 -0.06 -0.07 -0.13 0.13 -0.35 -0.03 0.06 -0.17 5 6 0.06 0.05 0.12 -0.17 0.03 0.01 -0.11 -0.10 0.07 6 6 -0.06 0.07 -0.08 -0.18 -0.09 0.09 -0.06 0.00 0.00 7 1 -0.22 0.15 -0.11 -0.23 -0.04 0.07 -0.16 0.02 -0.01 8 6 -0.19 -0.13 -0.17 -0.07 -0.10 -0.05 0.09 0.17 -0.06 9 1 -0.06 -0.24 -0.04 0.15 -0.10 -0.16 -0.09 0.21 0.22 10 1 -0.31 -0.23 -0.10 -0.11 -0.18 -0.01 0.28 0.47 -0.23 11 6 -0.02 0.00 0.03 0.01 -0.04 0.02 0.07 0.00 -0.02 12 1 -0.09 0.09 0.12 0.01 -0.02 0.07 0.21 -0.11 -0.03 13 1 -0.04 0.15 0.20 -0.03 0.03 0.12 -0.05 -0.02 0.08 14 1 0.26 -0.11 -0.01 0.14 -0.09 0.01 0.06 -0.04 0.01 15 6 -0.05 0.09 0.10 0.06 0.03 0.10 -0.02 0.06 0.09 16 1 -0.14 0.15 0.20 0.26 -0.01 -0.10 0.05 0.18 0.08 17 1 -0.05 0.10 0.01 0.19 0.03 0.09 0.12 0.07 -0.15 18 1 -0.08 0.12 0.01 0.09 0.13 0.40 -0.04 0.24 0.29 19 8 0.25 0.03 -0.06 0.11 0.00 -0.08 -0.01 -0.10 -0.11 20 8 -0.09 -0.12 0.06 0.19 0.17 -0.02 -0.12 -0.02 0.00 21 8 -0.03 0.08 -0.05 -0.02 -0.17 0.09 0.07 -0.02 0.01 22 8 -0.01 -0.02 -0.01 0.01 0.08 0.00 0.00 0.00 0.01 23 1 -0.02 0.04 -0.03 0.01 0.06 -0.08 0.00 0.00 0.06 19 20 21 A A A Frequencies -- 601.1582 659.1733 793.8940 Red. masses -- 4.3470 2.8730 3.5285 Frc consts -- 0.9256 0.7355 1.3103 IR Inten -- 4.1673 2.2305 0.3519 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.15 0.21 -0.01 -0.01 0.00 0.05 -0.04 0.08 2 1 0.17 -0.15 0.22 0.12 -0.03 0.08 0.11 -0.05 0.12 3 1 0.15 -0.14 0.20 0.04 0.04 -0.01 0.09 -0.03 0.09 4 1 0.20 -0.17 0.25 -0.06 0.10 -0.12 0.04 0.00 0.05 5 6 0.09 -0.14 0.04 -0.09 -0.09 0.02 -0.05 0.01 0.03 6 6 0.00 -0.07 -0.05 0.06 0.13 0.07 -0.18 0.14 0.23 7 1 -0.02 0.03 -0.07 0.08 0.01 0.10 -0.30 0.03 0.25 8 6 -0.09 0.03 -0.08 0.01 -0.07 0.07 0.00 0.05 -0.03 9 1 0.03 0.07 -0.28 0.06 -0.10 -0.31 0.05 -0.04 -0.07 10 1 -0.28 -0.03 -0.01 -0.18 -0.58 0.33 0.13 -0.22 0.05 11 6 -0.11 0.04 0.04 0.02 -0.03 0.00 0.04 0.00 -0.04 12 1 -0.07 0.00 0.02 -0.04 -0.01 -0.07 0.22 -0.14 -0.03 13 1 -0.16 0.05 0.09 0.09 -0.05 -0.09 -0.15 0.05 0.20 14 1 -0.09 0.01 0.05 -0.06 -0.01 0.01 0.16 -0.15 0.02 15 6 0.00 -0.01 -0.04 -0.01 0.01 0.05 0.06 -0.09 -0.25 16 1 -0.16 0.14 0.17 0.07 0.12 0.02 0.19 -0.09 -0.38 17 1 -0.01 -0.01 -0.28 0.12 0.02 -0.15 0.15 -0.09 -0.29 18 1 -0.06 0.07 -0.18 -0.03 0.18 0.28 0.08 -0.04 -0.08 19 8 -0.11 0.00 -0.07 -0.05 -0.12 -0.05 0.03 0.10 0.06 20 8 0.05 0.25 -0.09 0.03 0.08 0.01 -0.04 -0.03 0.00 21 8 0.02 -0.07 0.05 0.04 0.18 -0.11 0.02 -0.02 -0.01 22 8 0.01 0.05 0.01 -0.01 -0.08 -0.02 -0.01 -0.05 -0.05 23 1 0.01 0.04 -0.01 -0.04 0.02 0.08 -0.02 0.00 0.00 22 23 24 A A A Frequencies -- 841.9379 880.5855 907.8276 Red. masses -- 1.4656 2.4069 3.0217 Frc consts -- 0.6121 1.0996 1.4673 IR Inten -- 2.0667 20.4546 5.3319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.05 -0.07 0.00 -0.05 -0.03 -0.08 2 1 -0.11 0.04 -0.09 0.34 -0.10 0.31 0.13 -0.04 0.22 3 1 -0.06 -0.01 -0.02 0.05 0.17 -0.10 -0.22 0.24 -0.24 4 1 0.02 -0.05 0.05 -0.15 0.25 -0.23 -0.07 0.17 -0.01 5 6 0.05 0.03 -0.01 -0.09 -0.12 0.02 0.02 -0.13 -0.02 6 6 0.02 0.01 0.02 0.02 -0.07 -0.12 0.19 0.11 0.07 7 1 0.05 0.01 0.02 0.02 -0.06 -0.12 0.29 0.25 0.05 8 6 0.02 0.10 -0.04 0.02 0.02 0.04 0.00 0.02 -0.09 9 1 0.12 -0.12 -0.34 0.04 -0.12 -0.08 -0.06 0.07 0.01 10 1 -0.37 -0.32 0.21 -0.33 -0.03 0.13 0.21 -0.12 -0.08 11 6 0.02 0.07 -0.01 0.05 0.01 0.02 -0.10 0.02 0.00 12 1 0.33 -0.32 -0.27 0.08 -0.12 -0.21 -0.09 0.11 0.19 13 1 -0.24 -0.09 0.07 0.08 -0.18 -0.20 -0.18 0.21 0.25 14 1 -0.28 -0.05 0.17 -0.31 0.09 0.09 0.25 -0.08 -0.06 15 6 0.01 0.02 0.03 -0.02 -0.04 -0.02 -0.03 -0.02 0.07 16 1 -0.05 0.00 0.07 0.05 0.02 -0.06 -0.01 0.09 0.12 17 1 -0.05 0.02 0.09 0.08 -0.04 -0.15 0.06 -0.01 -0.09 18 1 0.00 -0.03 -0.06 -0.02 0.06 0.15 -0.05 0.12 0.18 19 8 0.01 -0.05 0.00 0.09 0.16 0.09 0.02 0.08 0.05 20 8 -0.04 -0.03 0.03 -0.05 0.00 -0.04 -0.02 0.00 -0.02 21 8 -0.01 -0.07 0.04 0.00 0.00 -0.02 -0.02 -0.06 0.13 22 8 0.00 0.00 -0.02 0.01 0.03 0.05 -0.02 -0.06 -0.14 23 1 0.00 0.01 -0.05 0.01 0.01 0.01 -0.03 -0.02 -0.07 25 26 27 A A A Frequencies -- 957.1703 960.4547 1005.5329 Red. masses -- 2.1184 1.6393 2.0140 Frc consts -- 1.1435 0.8909 1.1998 IR Inten -- 13.3224 9.2543 0.1191 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.07 -0.06 0.07 0.03 -0.04 0.02 0.12 2 1 0.18 -0.08 0.24 -0.08 0.05 -0.29 0.09 -0.03 -0.14 3 1 0.01 0.05 0.00 0.29 -0.20 0.22 0.43 -0.22 0.32 4 1 0.06 0.03 0.12 -0.14 -0.02 -0.33 -0.17 0.05 -0.36 5 6 -0.05 0.06 -0.07 0.00 0.00 0.07 -0.10 0.08 0.03 6 6 -0.03 0.09 -0.06 0.00 0.06 -0.05 0.15 -0.06 -0.04 7 1 0.04 0.29 -0.11 -0.02 0.22 -0.09 0.22 -0.08 -0.03 8 6 -0.02 -0.01 0.05 -0.01 -0.01 0.02 0.06 -0.01 -0.04 9 1 -0.02 0.02 0.04 -0.01 0.03 0.04 -0.01 -0.05 -0.08 10 1 -0.14 0.11 0.03 -0.14 0.09 0.01 0.14 -0.13 -0.01 11 6 0.07 -0.04 0.02 0.05 -0.03 0.02 -0.08 0.04 0.01 12 1 -0.06 0.02 -0.09 -0.07 0.03 -0.07 0.00 0.01 0.08 13 1 0.25 -0.15 -0.25 0.19 -0.11 -0.20 -0.19 0.12 0.18 14 1 -0.14 0.11 0.00 -0.13 0.10 0.00 0.05 -0.04 0.02 15 6 -0.05 0.09 -0.01 0.06 -0.07 -0.02 -0.04 0.02 -0.09 16 1 0.15 -0.25 -0.34 -0.14 0.19 0.27 0.15 -0.16 -0.34 17 1 -0.04 0.07 0.47 0.00 -0.06 -0.39 0.02 0.01 0.13 18 1 0.07 -0.13 0.15 -0.04 0.08 -0.22 0.04 -0.06 0.10 19 8 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.03 -0.05 0.01 20 8 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.02 0.00 -0.01 21 8 0.00 -0.02 0.12 0.00 -0.01 0.09 -0.02 -0.01 0.01 22 8 -0.01 -0.04 -0.11 -0.01 -0.03 -0.08 0.00 0.01 0.00 23 1 -0.02 0.01 -0.06 -0.02 0.01 -0.04 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1024.6933 1038.6581 1069.0149 Red. masses -- 1.3764 5.8901 4.5874 Frc consts -- 0.8515 3.7438 3.0888 IR Inten -- 0.7150 22.4445 7.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.01 0.01 0.02 -0.04 0.03 0.06 -0.04 2 1 -0.29 0.10 -0.19 -0.09 0.04 -0.02 -0.21 0.09 -0.12 3 1 -0.14 -0.12 0.04 -0.12 0.03 -0.06 -0.14 0.00 -0.04 4 1 0.19 -0.24 0.29 0.06 -0.05 0.11 0.09 -0.08 0.13 5 6 -0.02 0.00 0.01 0.00 0.01 0.03 0.01 0.03 0.04 6 6 0.05 -0.02 -0.02 -0.09 -0.33 0.05 -0.01 0.08 0.01 7 1 -0.07 0.02 -0.04 -0.13 -0.19 0.03 -0.20 0.14 -0.03 8 6 0.00 -0.01 -0.03 0.00 -0.07 0.01 0.03 0.07 -0.05 9 1 0.04 -0.01 -0.03 -0.02 -0.27 0.02 -0.24 -0.03 -0.03 10 1 -0.09 0.07 -0.04 0.05 0.29 -0.16 -0.12 -0.05 0.03 11 6 0.00 0.01 0.03 -0.01 0.08 -0.02 -0.01 -0.09 0.07 12 1 -0.04 0.01 -0.04 0.25 -0.18 -0.10 -0.38 0.24 0.10 13 1 0.04 -0.05 -0.06 -0.27 0.00 0.15 0.39 -0.04 -0.25 14 1 -0.12 0.06 0.03 -0.12 -0.08 0.13 0.01 0.19 -0.13 15 6 -0.10 -0.07 -0.02 0.02 0.01 -0.01 0.00 -0.01 -0.02 16 1 0.23 0.08 -0.24 -0.02 -0.02 0.01 0.04 -0.01 -0.06 17 1 0.26 -0.05 -0.25 -0.03 0.00 0.03 0.01 -0.01 0.01 18 1 -0.07 0.22 0.52 0.02 -0.06 -0.10 0.01 0.00 0.02 19 8 -0.01 0.04 -0.01 0.07 -0.06 0.09 0.15 -0.20 0.24 20 8 0.02 -0.03 0.03 -0.05 0.07 -0.10 -0.14 0.13 -0.22 21 8 -0.01 0.01 0.01 0.07 0.31 0.19 -0.01 -0.07 -0.03 22 8 0.00 0.00 -0.01 -0.01 -0.09 -0.21 0.00 0.01 0.03 23 1 0.00 0.00 0.01 -0.08 0.18 0.24 0.01 -0.02 -0.05 31 32 33 A A A Frequencies -- 1103.0527 1131.6677 1141.9884 Red. masses -- 1.9453 1.9501 1.7909 Frc consts -- 1.3945 1.4714 1.3761 IR Inten -- 6.1430 4.8923 11.3566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.00 0.02 -0.01 -0.03 -0.01 -0.02 2 1 0.04 -0.02 0.08 -0.05 0.02 -0.05 0.02 -0.01 0.03 3 1 -0.07 0.08 -0.09 -0.02 -0.04 0.02 -0.02 0.05 -0.04 4 1 -0.02 0.06 -0.01 0.01 -0.04 0.01 -0.05 0.06 -0.05 5 6 0.01 -0.01 0.05 -0.03 -0.05 0.03 0.00 -0.01 0.06 6 6 -0.03 0.01 0.02 0.01 -0.10 0.02 0.10 -0.04 0.14 7 1 -0.36 0.12 -0.04 0.05 -0.27 0.08 -0.13 -0.08 0.13 8 6 0.17 -0.05 -0.10 -0.01 0.19 -0.02 -0.06 -0.02 -0.14 9 1 0.22 -0.23 -0.41 0.18 0.05 -0.38 -0.21 0.47 0.48 10 1 0.27 0.03 -0.16 -0.30 -0.14 0.17 -0.42 0.01 -0.07 11 6 -0.08 0.02 0.15 -0.01 -0.13 -0.03 0.04 0.01 0.05 12 1 -0.29 0.13 0.00 -0.31 0.25 0.22 -0.05 -0.01 -0.15 13 1 0.10 -0.05 -0.11 0.29 0.10 -0.08 0.08 -0.14 -0.15 14 1 -0.37 0.25 0.10 0.32 0.04 -0.26 -0.23 0.13 0.06 15 6 0.02 0.02 -0.02 0.01 0.03 -0.02 0.02 0.03 -0.04 16 1 -0.02 -0.07 -0.02 -0.02 -0.09 -0.05 0.00 -0.09 -0.08 17 1 -0.06 0.02 0.06 -0.05 0.02 0.09 -0.02 0.02 0.12 18 1 0.03 -0.08 -0.14 0.04 -0.09 -0.06 0.06 -0.11 -0.07 19 8 -0.02 0.02 -0.05 0.00 0.04 -0.04 -0.02 0.00 -0.03 20 8 -0.01 -0.02 0.04 -0.01 -0.04 0.05 0.03 0.00 0.00 21 8 0.00 0.01 -0.01 0.01 0.04 0.04 -0.01 0.02 -0.03 22 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.01 23 1 0.00 0.00 0.02 -0.01 0.04 0.06 -0.01 0.02 0.05 34 35 36 A A A Frequencies -- 1150.6796 1202.9711 1246.1817 Red. masses -- 1.3932 2.3696 2.2142 Frc consts -- 1.0868 2.0204 2.0259 IR Inten -- 4.6493 22.2927 3.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.04 -0.12 -0.02 -0.01 0.01 -0.06 2 1 0.03 -0.01 0.01 0.28 -0.13 0.32 -0.15 0.04 -0.02 3 1 0.02 0.03 -0.01 0.02 0.29 -0.19 -0.22 0.11 -0.16 4 1 -0.05 0.06 -0.06 -0.10 0.30 -0.03 -0.02 0.09 -0.04 5 6 0.02 0.01 0.02 0.09 0.27 0.02 0.05 -0.05 0.23 6 6 0.09 0.02 0.09 0.02 -0.04 -0.02 0.07 0.03 -0.09 7 1 0.08 0.00 0.09 -0.21 -0.19 0.01 -0.63 0.17 -0.18 8 6 -0.11 0.00 0.02 0.01 0.04 0.00 0.01 -0.02 0.12 9 1 0.08 -0.48 -0.41 -0.02 0.07 -0.03 -0.03 0.01 0.05 10 1 -0.08 0.66 -0.27 -0.11 -0.06 0.07 -0.15 0.04 0.13 11 6 0.04 -0.01 -0.02 -0.01 -0.03 -0.01 -0.02 0.01 -0.08 12 1 0.04 -0.03 -0.05 -0.06 0.05 0.06 0.14 -0.04 0.10 13 1 0.04 -0.06 -0.06 0.06 0.04 -0.01 -0.13 0.11 0.14 14 1 0.00 -0.02 0.00 0.08 0.01 -0.06 0.18 -0.16 -0.03 15 6 0.00 0.00 -0.01 -0.03 -0.11 0.01 -0.01 0.04 -0.07 16 1 0.02 -0.02 -0.05 0.11 0.25 0.04 0.06 -0.17 -0.23 17 1 0.00 0.00 0.00 0.18 -0.08 -0.34 0.04 0.02 0.09 18 1 0.01 0.00 0.01 -0.11 0.23 0.13 0.08 -0.17 -0.03 19 8 0.00 -0.02 0.00 -0.03 -0.06 -0.02 -0.02 -0.02 -0.03 20 8 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 21 8 -0.01 -0.01 -0.03 -0.01 0.00 0.03 0.00 -0.01 0.02 22 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 23 1 0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.04 37 38 39 A A A Frequencies -- 1261.1471 1319.4251 1360.0105 Red. masses -- 2.7978 1.4158 1.3409 Frc consts -- 2.6218 1.4522 1.4613 IR Inten -- 21.6198 1.5567 3.2196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.05 0.00 0.00 0.02 0.00 -0.01 -0.03 2 1 0.14 -0.03 -0.27 0.08 -0.01 0.04 -0.10 0.01 0.01 3 1 0.26 0.02 0.11 0.08 -0.06 0.06 -0.05 0.08 -0.08 4 1 -0.23 0.07 -0.42 0.02 -0.06 0.03 -0.01 0.13 0.01 5 6 0.31 -0.11 -0.08 -0.03 0.02 -0.09 0.03 0.02 0.12 6 6 -0.10 0.00 0.03 0.01 -0.05 0.07 -0.08 -0.05 0.01 7 1 -0.14 0.00 0.02 -0.19 0.61 -0.12 0.74 0.49 -0.06 8 6 0.01 0.01 0.00 0.11 -0.02 0.02 0.01 0.01 -0.01 9 1 0.04 0.03 0.04 0.06 0.01 0.05 0.03 0.02 0.04 10 1 -0.03 -0.03 0.02 -0.56 0.24 0.07 0.00 -0.03 0.00 11 6 0.00 -0.01 0.00 -0.04 -0.02 -0.05 0.00 -0.01 0.01 12 1 -0.03 0.02 0.02 -0.02 0.08 0.18 -0.02 0.01 0.01 13 1 0.03 0.01 0.00 -0.09 0.15 0.16 0.02 0.00 -0.01 14 1 0.00 0.02 -0.01 0.03 -0.06 -0.03 -0.02 0.01 0.00 15 6 -0.12 0.03 0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 16 1 0.15 0.01 -0.23 -0.06 0.05 0.11 0.12 -0.06 -0.16 17 1 0.25 0.03 0.25 -0.04 -0.01 0.02 0.16 0.01 -0.14 18 1 0.01 -0.02 0.45 -0.01 0.06 0.03 0.01 -0.14 -0.09 19 8 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 20 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.04 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 23 1 0.00 0.02 0.04 0.00 0.01 0.07 -0.01 0.05 0.12 40 41 42 A A A Frequencies -- 1401.9796 1407.8271 1414.9525 Red. masses -- 1.1945 1.2272 1.3621 Frc consts -- 1.3833 1.4330 1.6067 IR Inten -- 21.8117 22.4807 34.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.02 -0.03 -0.07 0.05 -0.10 2 1 -0.05 0.00 -0.03 0.16 0.00 0.14 0.31 0.02 0.37 3 1 -0.02 0.03 -0.02 0.11 -0.12 0.06 0.25 -0.30 0.14 4 1 0.00 0.04 0.00 0.03 -0.11 0.13 0.09 -0.21 0.34 5 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.02 0.00 0.07 6 6 -0.04 0.03 0.00 0.02 -0.06 0.03 -0.02 0.02 -0.02 7 1 0.24 -0.25 0.09 -0.07 0.34 -0.08 0.15 -0.08 0.02 8 6 0.06 -0.04 -0.02 -0.04 0.03 0.00 0.00 -0.01 0.00 9 1 0.02 0.01 0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.02 10 1 -0.28 0.17 -0.02 0.18 -0.11 0.01 0.00 0.01 0.00 11 6 0.00 -0.01 -0.02 -0.05 0.02 0.05 0.04 -0.01 -0.03 12 1 -0.07 0.11 0.12 0.20 -0.29 -0.20 -0.12 0.17 0.10 13 1 -0.09 0.05 0.12 0.24 -0.01 -0.25 -0.14 -0.02 0.13 14 1 -0.13 -0.02 0.04 0.33 0.04 -0.12 -0.19 -0.02 0.07 15 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.02 -0.08 16 1 0.00 -0.02 -0.02 -0.05 0.06 0.06 -0.14 0.14 0.14 17 1 -0.01 0.00 0.00 -0.03 -0.01 0.12 -0.04 -0.03 0.29 18 1 0.01 0.00 0.02 0.00 0.06 0.09 0.03 0.10 0.23 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.04 0.03 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.00 22 8 -0.04 0.00 0.02 -0.03 0.00 0.02 0.01 0.00 -0.01 23 1 0.04 -0.32 -0.75 0.02 -0.20 -0.47 -0.01 0.07 0.15 43 44 45 A A A Frequencies -- 1418.4968 1427.8549 1482.5196 Red. masses -- 1.4187 1.2394 1.0522 Frc consts -- 1.6819 1.4888 1.3625 IR Inten -- 14.5255 14.7815 0.6937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.05 -0.04 0.04 0.03 0.00 -0.01 2 1 0.01 -0.01 -0.03 -0.29 0.00 -0.20 -0.29 0.07 0.29 3 1 -0.03 0.02 0.00 -0.17 0.19 -0.11 -0.06 -0.28 0.11 4 1 -0.01 -0.02 -0.05 -0.06 0.23 -0.20 -0.04 0.24 -0.12 5 6 0.00 0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 -0.03 6 6 0.04 -0.07 0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 7 1 -0.22 0.37 -0.12 0.11 0.10 -0.02 -0.06 -0.03 0.01 8 6 -0.09 0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.03 0.00 -0.05 0.02 -0.01 0.00 0.01 -0.01 -0.02 10 1 0.37 -0.23 0.03 0.05 -0.03 0.00 0.00 0.01 0.00 11 6 0.11 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 0.31 0.06 -0.02 0.01 -0.01 -0.02 -0.01 -0.04 13 1 -0.26 -0.08 0.24 -0.01 -0.01 0.00 -0.02 0.00 0.03 14 1 -0.37 0.04 0.11 -0.02 0.01 0.00 0.02 0.04 -0.03 15 6 0.00 0.00 0.02 0.04 -0.04 -0.10 -0.04 0.00 -0.01 16 1 0.05 -0.01 -0.04 -0.21 0.23 0.25 0.02 0.40 0.15 17 1 0.01 0.00 -0.05 -0.23 -0.06 0.48 0.53 0.00 0.22 18 1 -0.02 0.00 -0.07 -0.01 0.32 0.34 0.06 -0.32 -0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.13 -0.29 0.00 0.02 0.04 0.00 -0.01 -0.03 46 47 48 A A A Frequencies -- 1488.5331 1491.9586 1495.4057 Red. masses -- 1.0417 1.0476 1.0551 Frc consts -- 1.3599 1.3739 1.3902 IR Inten -- 3.5874 1.7357 8.0279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 2 1 0.03 0.00 0.04 -0.15 -0.01 -0.18 -0.03 0.00 0.00 3 1 -0.09 -0.04 0.01 0.39 0.20 -0.03 0.04 0.00 0.00 4 1 -0.01 -0.06 -0.08 0.04 0.26 0.33 0.00 0.04 0.04 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 7 1 -0.01 0.01 0.00 -0.05 0.01 -0.01 0.00 -0.02 0.00 8 6 -0.02 0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.01 0.00 9 1 -0.04 0.04 -0.05 -0.01 0.01 -0.03 0.03 -0.04 0.05 10 1 0.08 -0.05 -0.02 0.05 -0.03 0.00 0.05 -0.02 -0.01 11 6 -0.02 0.01 -0.04 0.00 0.01 -0.01 0.00 -0.06 -0.01 12 1 0.34 0.00 0.57 0.05 0.03 0.12 0.22 -0.22 -0.03 13 1 0.38 0.16 -0.23 0.06 -0.03 -0.09 0.23 0.53 0.35 14 1 -0.32 -0.28 0.30 -0.04 -0.12 0.10 -0.31 0.50 -0.26 15 6 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 16 1 0.08 0.09 -0.03 -0.35 -0.18 0.21 -0.05 -0.05 0.02 17 1 0.01 -0.01 0.07 0.18 0.03 -0.18 -0.01 0.00 -0.04 18 1 -0.04 0.05 -0.09 0.20 -0.34 0.29 0.02 -0.02 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 1501.2908 1516.0722 1582.2493 Red. masses -- 1.0611 1.0549 1.0639 Frc consts -- 1.4091 1.4285 1.5693 IR Inten -- 5.3216 9.3999 17.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 2 1 -0.42 0.10 0.37 -0.11 -0.02 -0.23 0.02 0.00 0.00 3 1 0.15 -0.33 0.16 0.44 0.22 -0.03 0.00 0.00 0.00 4 1 -0.05 0.44 0.00 0.05 0.21 0.39 0.00 -0.02 0.00 5 6 0.04 -0.01 -0.02 -0.01 -0.04 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 7 1 -0.04 0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.03 9 1 0.01 -0.01 0.02 0.00 0.00 0.01 0.54 -0.56 0.60 10 1 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.11 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.01 0.03 0.00 -0.01 -0.01 -0.03 0.04 0.06 13 1 0.01 -0.03 -0.03 -0.01 0.01 0.02 0.02 -0.03 -0.04 14 1 0.00 -0.04 0.03 0.01 0.01 -0.01 0.00 -0.05 0.03 15 6 0.02 0.01 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 16 1 0.05 -0.27 -0.15 0.34 0.28 -0.16 0.00 0.01 0.01 17 1 -0.36 0.01 -0.16 -0.01 -0.02 0.25 0.02 0.00 0.00 18 1 -0.07 0.24 0.06 -0.17 0.20 -0.36 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 3019.6730 3060.7230 3070.1715 Red. masses -- 1.0460 1.0358 1.0750 Frc consts -- 5.6195 5.7173 5.9700 IR Inten -- 16.9209 13.0009 16.3960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.09 -0.50 0.03 -0.01 -0.03 0.00 3 1 0.00 0.00 0.00 -0.12 0.28 0.57 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.53 0.08 -0.15 0.04 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.07 7 1 0.00 0.00 0.01 0.01 -0.02 -0.09 -0.07 0.22 0.85 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.05 11 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 0.64 -0.29 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.16 -0.19 0.20 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.12 -0.21 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 0.00 0.00 0.00 0.03 -0.02 0.03 0.13 -0.07 0.14 17 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.23 0.00 18 1 0.00 0.00 0.00 -0.07 -0.03 0.02 -0.30 -0.12 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.0369 3093.8882 3131.7276 Red. masses -- 1.0464 1.0887 1.0969 Frc consts -- 5.8222 6.1399 6.3384 IR Inten -- 6.1822 12.2554 9.2128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.04 0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.08 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.11 0.41 0.00 0.00 -0.01 0.00 0.01 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.02 -0.01 -0.03 -0.06 0.10 0.18 0.44 11 6 0.00 0.00 0.00 -0.02 -0.08 -0.02 0.04 -0.02 0.07 12 1 0.00 0.00 0.00 0.27 0.33 -0.17 0.07 0.07 -0.02 13 1 0.00 0.01 0.00 -0.24 0.23 -0.26 -0.41 0.44 -0.45 14 1 0.00 0.00 0.00 0.23 0.41 0.62 -0.12 -0.23 -0.32 15 6 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 0.14 -0.28 0.00 0.00 0.00 -0.01 0.01 -0.01 17 1 0.00 -0.46 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.59 0.23 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3139.2454 3148.2492 3149.0365 Red. masses -- 1.1027 1.0918 1.0992 Frc consts -- 6.4024 6.3760 6.4219 IR Inten -- 17.4478 10.4815 3.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.06 -0.01 -0.02 0.00 -0.03 -0.05 0.00 2 1 0.05 0.22 -0.03 0.04 0.21 -0.02 0.08 0.49 -0.04 3 1 -0.12 0.31 0.64 -0.02 0.04 0.08 -0.03 0.04 0.11 4 1 -0.61 -0.10 0.15 0.08 0.01 -0.02 0.29 0.04 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.02 0.00 0.01 0.05 0.00 -0.01 -0.03 8 6 0.00 0.00 0.00 -0.01 -0.02 -0.06 0.01 0.01 0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.03 0.15 0.29 0.70 -0.08 -0.15 -0.35 11 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 0.00 0.02 12 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 13 1 -0.02 0.02 -0.02 0.19 -0.21 0.21 -0.09 0.10 -0.10 14 1 -0.01 -0.01 -0.02 0.08 0.15 0.21 -0.04 -0.07 -0.10 15 6 0.00 0.00 0.00 0.03 0.02 0.01 0.04 0.04 0.01 16 1 0.02 -0.01 0.03 -0.11 0.07 -0.13 -0.15 0.09 -0.17 17 1 0.00 0.02 0.00 0.01 -0.21 0.00 0.01 -0.43 -0.01 18 1 0.02 0.01 0.00 -0.24 -0.09 0.06 -0.40 -0.15 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3153.4442 3169.2907 3838.1778 Red. masses -- 1.1012 1.1024 1.0685 Frc consts -- 6.4520 6.5240 9.2741 IR Inten -- 16.3972 11.8768 41.6729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.10 0.61 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 3 1 -0.03 0.05 0.12 0.00 0.01 0.02 0.00 0.00 0.00 4 1 0.39 0.05 -0.10 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.03 0.06 -0.01 -0.02 -0.05 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 -0.05 -0.03 -0.01 0.05 -0.07 0.04 0.00 0.00 0.00 16 1 0.18 -0.11 0.21 -0.50 0.25 -0.55 0.00 0.00 0.00 17 1 -0.01 0.37 0.01 0.00 0.61 0.02 0.00 0.00 0.00 18 1 0.40 0.15 -0.09 -0.05 -0.03 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 -0.22 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1255.157201402.446682019.77730 X 0.92306 -0.38465 -0.00106 Y 0.38463 0.92297 0.01391 Z -0.00438 -0.01325 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06901 0.06176 0.04288 Rotational constants (GHZ): 1.43786 1.28685 0.89353 1 imaginary frequencies ignored. Zero-point vibrational energy 491760.9 (Joules/Mol) 117.53367 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.36 149.71 210.68 266.95 286.39 (Kelvin) 317.52 329.32 359.81 390.91 405.19 430.70 484.73 540.39 596.98 660.72 718.10 794.02 864.93 948.40 1142.23 1211.36 1266.96 1306.16 1377.15 1381.88 1446.74 1474.30 1494.40 1538.07 1587.04 1628.22 1643.06 1655.57 1730.80 1792.98 1814.51 1898.36 1956.75 2017.13 2025.55 2035.80 2040.90 2054.36 2133.01 2141.66 2146.59 2151.55 2160.02 2181.29 2276.50 4344.63 4403.69 4417.29 4421.41 4451.41 4505.85 4516.67 4529.62 4530.76 4537.10 4559.90 5522.27 Zero-point correction= 0.187302 (Hartree/Particle) Thermal correction to Energy= 0.198986 Thermal correction to Enthalpy= 0.199930 Thermal correction to Gibbs Free Energy= 0.150134 Sum of electronic and zero-point Energies= -536.947450 Sum of electronic and thermal Energies= -536.935767 Sum of electronic and thermal Enthalpies= -536.934822 Sum of electronic and thermal Free Energies= -536.984618 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.865 43.514 104.804 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.654 Vibrational 123.088 37.553 32.864 Vibration 1 0.596 1.974 4.526 Vibration 2 0.605 1.946 3.377 Vibration 3 0.617 1.907 2.718 Vibration 4 0.632 1.860 2.272 Vibration 5 0.637 1.841 2.142 Vibration 6 0.647 1.810 1.953 Vibration 7 0.652 1.797 1.888 Vibration 8 0.663 1.763 1.730 Vibration 9 0.675 1.725 1.585 Vibration 10 0.681 1.708 1.524 Vibration 11 0.692 1.675 1.421 Vibration 12 0.718 1.602 1.227 Vibration 13 0.746 1.522 1.057 Vibration 14 0.778 1.438 0.909 Vibration 15 0.817 1.340 0.768 Vibration 16 0.855 1.252 0.660 Vibration 17 0.907 1.136 0.540 Vibration 18 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.877437D-69 -69.056784 -159.009121 Total V=0 0.124707D+18 17.095889 39.364740 Vib (Bot) 0.908459D-83 -83.041695 -191.210568 Vib (Bot) 1 0.356495D+01 0.552053 1.271149 Vib (Bot) 2 0.197072D+01 0.294625 0.678400 Vib (Bot) 3 0.138615D+01 0.141811 0.326531 Vib (Bot) 4 0.108042D+01 0.033594 0.077353 Vib (Bot) 5 0.100208D+01 0.000902 0.002078 Vib (Bot) 6 0.896044D+00 -0.047671 -0.109766 Vib (Bot) 7 0.860919D+00 -0.065038 -0.149755 Vib (Bot) 8 0.780415D+00 -0.107674 -0.247929 Vib (Bot) 9 0.710700D+00 -0.148314 -0.341505 Vib (Bot) 10 0.682105D+00 -0.166148 -0.382571 Vib (Bot) 11 0.635526D+00 -0.196867 -0.453302 Vib (Bot) 12 0.552218D+00 -0.257889 -0.593812 Vib (Bot) 13 0.482868D+00 -0.316172 -0.728013 Vib (Bot) 14 0.424823D+00 -0.371792 -0.856083 Vib (Bot) 15 0.370618D+00 -0.431073 -0.992582 Vib (Bot) 16 0.329558D+00 -0.482068 -1.110004 Vib (Bot) 17 0.283852D+00 -0.546908 -1.259301 Vib (Bot) 18 0.248091D+00 -0.605389 -1.393960 Vib (V=0) 0.129116D+04 3.110979 7.163293 Vib (V=0) 1 0.409984D+01 0.612767 1.410948 Vib (V=0) 2 0.253316D+01 0.403663 0.929468 Vib (V=0) 3 0.197357D+01 0.295253 0.679845 Vib (V=0) 4 0.169051D+01 0.228018 0.525031 Vib (V=0) 5 0.161989D+01 0.209487 0.482361 Vib (V=0) 6 0.152611D+01 0.183585 0.422720 Vib (V=0) 7 0.149558D+01 0.174810 0.402515 Vib (V=0) 8 0.142685D+01 0.154378 0.355468 Vib (V=0) 9 0.136896D+01 0.136391 0.314052 Vib (V=0) 10 0.134574D+01 0.128960 0.296940 Vib (V=0) 11 0.130864D+01 0.116819 0.268986 Vib (V=0) 12 0.124495D+01 0.095151 0.219092 Vib (V=0) 13 0.119510D+01 0.077403 0.178228 Vib (V=0) 14 0.115611D+01 0.062998 0.145057 Vib (V=0) 15 0.112238D+01 0.050140 0.115452 Vib (V=0) 16 0.109884D+01 0.040934 0.094254 Vib (V=0) 17 0.107495D+01 0.031390 0.072278 Vib (V=0) 18 0.105817D+01 0.024554 0.056537 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.674979D+06 5.829290 13.422437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001554 0.000002465 0.000000474 2 1 0.000000422 0.000000086 0.000000018 3 1 0.000000436 0.000000862 0.000000232 4 1 0.000000811 0.000000995 -0.000000446 5 6 -0.000002447 -0.000004758 -0.000000753 6 6 0.000001829 0.000006766 -0.000003298 7 1 -0.000000082 -0.000001058 0.000000872 8 6 -0.000000864 -0.000002074 0.000000325 9 1 -0.000003085 -0.000003562 0.000003294 10 1 0.000000657 -0.000000109 -0.000000811 11 6 0.000001497 0.000000907 -0.000000217 12 1 -0.000000812 -0.000000838 0.000000953 13 1 -0.000001061 -0.000000354 -0.000000122 14 1 -0.000000592 0.000000369 0.000000671 15 6 -0.000001103 -0.000000461 0.000000096 16 1 -0.000000327 0.000000239 -0.000000476 17 1 0.000008204 0.000003763 -0.000001434 18 1 0.000000077 0.000000108 -0.000000990 19 8 -0.000003849 0.000004936 -0.000005023 20 8 0.000003746 -0.000003219 0.000002364 21 8 -0.000003773 -0.000010992 -0.000015318 22 8 -0.000001549 0.000005950 0.000016929 23 1 0.000000311 -0.000000020 0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016929 RMS 0.000003867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019321 RMS 0.000004059 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 --- -0.20418 0.00179 0.00249 0.00263 0.00288 Eigenvalues --- 0.00709 0.01199 0.01370 0.02585 0.03184 Eigenvalues --- 0.03953 0.04317 0.04413 0.04536 0.04638 Eigenvalues --- 0.05077 0.05647 0.05757 0.06069 0.07080 Eigenvalues --- 0.07719 0.08447 0.09973 0.11185 0.12122 Eigenvalues --- 0.12360 0.12695 0.13529 0.14375 0.14640 Eigenvalues --- 0.14915 0.14961 0.15637 0.17828 0.18660 Eigenvalues --- 0.19146 0.20348 0.23228 0.23823 0.24678 Eigenvalues --- 0.27874 0.28423 0.29518 0.30033 0.31707 Eigenvalues --- 0.32296 0.32987 0.33302 0.34073 0.34186 Eigenvalues --- 0.34302 0.34504 0.34596 0.34856 0.34933 Eigenvalues --- 0.35010 0.35133 0.35434 0.44293 0.52816 Eigenvalues --- 0.53291 0.69845 1.41199 Eigenvectors required to have negative eigenvalues: R13 R20 A14 A18 A34 1 0.93911 -0.18267 -0.08341 0.07828 -0.07148 A11 D34 D44 D42 D35 1 -0.06846 0.06431 0.05625 -0.05611 -0.05555 Angle between quadratic step and forces= 79.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025249 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R2 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R3 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R4 2.86774 0.00000 0.00000 0.00000 0.00000 2.86774 R5 2.94790 0.00000 0.00000 -0.00001 -0.00001 2.94789 R6 2.87390 0.00000 0.00000 -0.00001 -0.00001 2.87389 R7 2.71273 0.00000 0.00000 -0.00001 -0.00001 2.71272 R8 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R9 2.84276 0.00000 0.00000 0.00000 0.00000 2.84276 R10 2.70248 -0.00001 0.00000 -0.00002 -0.00002 2.70246 R11 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R12 2.83671 0.00000 0.00000 0.00000 0.00000 2.83671 R13 2.21727 0.00000 0.00000 0.00003 0.00003 2.21730 R14 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R15 2.05706 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R17 2.05271 0.00000 0.00000 0.00000 0.00000 2.05272 R18 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R19 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R20 2.62384 0.00001 0.00000 0.00002 0.00002 2.62385 R21 2.69684 0.00002 0.00000 0.00007 0.00007 2.69691 R22 1.81775 0.00000 0.00000 0.00000 0.00000 1.81775 A1 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A2 1.90085 0.00000 0.00000 0.00000 0.00000 1.90085 A3 1.91123 0.00000 0.00000 0.00000 0.00000 1.91123 A4 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A5 1.93163 0.00000 0.00000 0.00000 0.00000 1.93163 A6 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A7 1.92221 0.00000 0.00000 -0.00001 -0.00001 1.92221 A8 1.94394 0.00000 0.00000 0.00000 0.00000 1.94395 A9 1.82097 0.00000 0.00000 0.00000 0.00000 1.82097 A10 2.00062 -0.00001 0.00000 -0.00005 -0.00005 2.00057 A11 1.81454 0.00001 0.00000 0.00002 0.00002 1.81456 A12 1.94922 0.00000 0.00000 0.00004 0.00004 1.94926 A13 1.84552 0.00000 0.00000 0.00001 0.00001 1.84553 A14 1.97439 0.00001 0.00000 -0.00001 -0.00001 1.97438 A15 1.97507 -0.00001 0.00000 -0.00001 -0.00001 1.97507 A16 1.90077 0.00000 0.00000 0.00000 0.00000 1.90077 A17 1.75628 0.00000 0.00000 0.00001 0.00001 1.75630 A18 1.99088 0.00000 0.00000 0.00000 0.00000 1.99088 A19 1.97914 0.00000 0.00000 -0.00002 -0.00002 1.97912 A20 2.05009 0.00000 0.00000 -0.00002 -0.00002 2.05007 A21 2.01545 0.00000 0.00000 -0.00002 -0.00002 2.01542 A22 1.92419 0.00000 0.00000 -0.00002 -0.00002 1.92418 A23 1.94923 0.00000 0.00000 0.00001 0.00001 1.94923 A24 1.94050 0.00000 0.00000 0.00000 0.00000 1.94050 A25 1.88106 0.00000 0.00000 0.00000 0.00000 1.88106 A26 1.87322 0.00000 0.00000 0.00000 0.00000 1.87322 A27 1.89297 0.00000 0.00000 0.00001 0.00001 1.89298 A28 1.96114 0.00000 0.00000 -0.00004 -0.00004 1.96110 A29 1.91749 -0.00001 0.00000 -0.00003 -0.00003 1.91746 A30 1.89596 0.00000 0.00000 0.00004 0.00004 1.89599 A31 1.89245 0.00000 0.00000 -0.00002 -0.00002 1.89243 A32 1.89254 0.00000 0.00000 0.00000 0.00000 1.89255 A33 1.90345 0.00000 0.00000 0.00006 0.00006 1.90350 A34 1.91739 0.00001 0.00000 0.00002 0.00002 1.91741 A35 1.76427 0.00001 0.00000 0.00003 0.00003 1.76430 A36 1.92972 -0.00001 0.00000 -0.00001 -0.00001 1.92971 A37 1.76195 0.00000 0.00000 0.00000 0.00000 1.76194 D1 -1.03150 0.00001 0.00000 -0.00009 -0.00009 -1.03159 D2 1.20825 0.00000 0.00000 -0.00016 -0.00016 1.20808 D3 -2.96949 0.00000 0.00000 -0.00011 -0.00011 -2.96960 D4 1.06067 0.00001 0.00000 -0.00009 -0.00009 1.06058 D5 -2.98277 0.00000 0.00000 -0.00016 -0.00016 -2.98293 D6 -0.87732 0.00000 0.00000 -0.00011 -0.00011 -0.87743 D7 -3.12308 0.00000 0.00000 -0.00009 -0.00009 -3.12317 D8 -0.88333 0.00000 0.00000 -0.00017 -0.00017 -0.88349 D9 1.22212 0.00000 0.00000 -0.00011 -0.00011 1.22201 D10 -0.80731 0.00000 0.00000 -0.00010 -0.00010 -0.80741 D11 -2.88609 0.00000 0.00000 -0.00009 -0.00009 -2.88619 D12 1.09873 0.00000 0.00000 -0.00008 -0.00008 1.09865 D13 -3.01562 0.00000 0.00000 -0.00005 -0.00005 -3.01567 D14 1.18879 0.00000 0.00000 -0.00005 -0.00005 1.18874 D15 -1.10957 0.00000 0.00000 -0.00004 -0.00004 -1.10961 D16 1.13486 0.00000 0.00000 -0.00009 -0.00009 1.13477 D17 -0.94392 0.00000 0.00000 -0.00008 -0.00008 -0.94401 D18 3.04090 0.00000 0.00000 -0.00007 -0.00007 3.04083 D19 -3.07225 0.00000 0.00000 -0.00054 -0.00054 -3.07279 D20 -0.96379 0.00000 0.00000 -0.00062 -0.00062 -0.96440 D21 1.11705 0.00000 0.00000 -0.00055 -0.00055 1.11650 D22 -0.87519 0.00000 0.00000 -0.00059 -0.00059 -0.87578 D23 1.23327 -0.00001 0.00000 -0.00067 -0.00067 1.23260 D24 -2.96908 0.00000 0.00000 -0.00060 -0.00060 -2.96968 D25 1.18258 0.00000 0.00000 -0.00057 -0.00057 1.18201 D26 -2.99214 0.00000 0.00000 -0.00065 -0.00065 -2.99279 D27 -0.91131 0.00000 0.00000 -0.00058 -0.00058 -0.91188 D28 -3.05045 0.00000 0.00000 -0.00007 -0.00007 -3.05052 D29 1.21783 0.00000 0.00000 -0.00007 -0.00007 1.21776 D30 -0.94853 0.00001 0.00000 -0.00004 -0.00004 -0.94857 D31 -1.42168 0.00000 0.00000 0.00016 0.00016 -1.42152 D32 2.43802 0.00001 0.00000 0.00024 0.00024 2.43826 D33 2.81489 0.00000 0.00000 0.00016 0.00016 2.81505 D34 0.39140 0.00000 0.00000 0.00024 0.00024 0.39165 D35 0.86886 0.00000 0.00000 0.00014 0.00014 0.86900 D36 -1.55462 0.00000 0.00000 0.00023 0.00023 -1.55440 D37 1.31669 0.00000 0.00000 -0.00008 -0.00008 1.31661 D38 -3.00536 0.00000 0.00000 -0.00006 -0.00006 -3.00542 D39 -0.97352 0.00000 0.00000 -0.00005 -0.00005 -0.97358 D40 1.10828 0.00000 0.00000 -0.00002 -0.00002 1.10826 D41 -3.08412 0.00000 0.00000 -0.00003 -0.00003 -3.08415 D42 -0.96706 0.00000 0.00000 -0.00002 -0.00002 -0.96707 D43 -1.30058 0.00000 0.00000 0.00006 0.00006 -1.30051 D44 0.79020 0.00000 0.00000 0.00006 0.00006 0.79026 D45 2.90727 0.00000 0.00000 0.00007 0.00007 2.90734 D46 -0.91015 0.00000 0.00000 0.00009 0.00009 -0.91006 D47 2.00308 0.00000 0.00000 0.00008 0.00008 2.00316 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-7.419770D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.56 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5208 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4355 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5043 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4301 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0867 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5011 -DE/DX = 0.0 ! ! R13 R(9,20) 1.1733 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0906 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0862 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0873 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0897 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3885 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4271 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7459 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9107 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.5054 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.672 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.674 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2926 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1347 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.3798 -DE/DX = 0.0 ! ! A9 A(1,5,19) 104.3338 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.627 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.9657 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.682 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.7407 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.1243 -DE/DX = 0.0 ! ! A15 A(5,6,21) 113.1634 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.9064 -DE/DX = 0.0 ! ! A17 A(7,6,21) 100.6276 -DE/DX = 0.0 ! ! A18 A(8,6,21) 114.0688 -DE/DX = 0.0 ! ! A19 A(6,8,10) 113.3964 -DE/DX = 0.0 ! ! A20 A(6,8,11) 117.4614 -DE/DX = 0.0 ! ! A21 A(10,8,11) 115.4767 -DE/DX = 0.0 ! ! A22 A(8,11,12) 110.2481 -DE/DX = 0.0 ! ! A23 A(8,11,13) 111.6824 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.1825 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.7769 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.3277 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4592 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.3649 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.864 -DE/DX = 0.0 ! ! A30 A(5,15,18) 108.6302 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4296 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4347 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0596 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.8584 -DE/DX = 0.0 ! ! A35 A(9,20,19) 101.0852 -DE/DX = 0.0 ! ! A36 A(6,21,22) 110.5649 -DE/DX = 0.0 ! ! A37 A(21,22,23) 100.9522 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.1007 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 69.2276 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -170.1391 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.7718 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -170.8999 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -50.2666 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.9393 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -50.611 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 70.0223 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -46.2554 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -165.3609 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 62.9527 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -172.7821 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 68.1124 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -63.5739 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 65.0227 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -54.0828 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 174.2309 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -176.0268 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.2208 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 64.002 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -50.1448 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 70.6611 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -170.116 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 67.7571 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -171.4369 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -52.2141 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -174.7779 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 69.7763 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -54.3468 -DE/DX = 0.0 ! ! D31 D(5,6,8,10) -81.4561 -DE/DX = 0.0 ! ! D32 D(5,6,8,11) 139.6883 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 161.2815 -DE/DX = 0.0 ! ! D34 D(7,6,8,11) 22.4258 -DE/DX = 0.0 ! ! D35 D(21,6,8,10) 49.7822 -DE/DX = 0.0 ! ! D36 D(21,6,8,11) -89.0734 -DE/DX = 0.0 ! ! D37 D(5,6,21,22) 75.4405 -DE/DX = 0.0 ! ! D38 D(7,6,21,22) -172.1947 -DE/DX = 0.0 ! ! D39 D(8,6,21,22) -55.7787 -DE/DX = 0.0 ! ! D40 D(6,8,11,12) 63.4999 -DE/DX = 0.0 ! ! D41 D(6,8,11,13) -176.7073 -DE/DX = 0.0 ! ! D42 D(6,8,11,14) -55.4083 -DE/DX = 0.0 ! ! D43 D(10,8,11,12) -74.5175 -DE/DX = 0.0 ! ! D44 D(10,8,11,13) 45.2753 -DE/DX = 0.0 ! ! D45 D(10,8,11,14) 166.5743 -DE/DX = 0.0 ! ! D46 D(5,19,20,9) -52.1478 -DE/DX = 0.0 ! ! 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00000266\\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 4 days 20 hours 50 minutes 23.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 25 10:27:14 2017.