Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104372/Gau-18256.inp" -scrdir="/scratch/9104372/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 18265. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-ts15.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 1.50419 1.48855 -0.1992 1 1.69154 1.83719 -1.22168 1 0.69405 2.08182 0.23012 1 2.40379 1.66634 0.39941 6 1.17643 -0.00829 -0.2115 6 -0.15191 -0.3369 -0.96134 1 -0.12352 -1.39466 -1.25058 1 -0.18961 0.24681 -1.89214 6 -1.42925 -0.09244 -0.14455 1 -0.86397 0.13552 1.05351 6 -2.26825 1.11735 -0.48218 1 -2.7178 1.00381 -1.48001 1 -3.07943 1.2397 0.24239 1 -1.65756 2.02529 -0.4834 6 2.33758 -0.81891 -0.79063 1 2.15381 -1.89348 -0.68313 1 2.46116 -0.59374 -1.856 1 3.27143 -0.57417 -0.27426 8 1.03263 -0.52655 1.13471 8 0.06078 0.24473 1.83291 8 -2.25994 -1.20455 -0.00084 1 -1.7244 -1.98556 0.21786 Add virtual bond connecting atoms C9 and H10 Dist= 2.54D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0921 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5324 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5604 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.53 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4497 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.097 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5358 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3442 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5105 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1003 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4237 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9719 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.701 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5286 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8574 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8376 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.0334 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7965 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0577 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9933 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.2834 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.6463 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.6502 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.7323 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9239 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.921 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7682 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8362 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.3759 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.7108 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 98.6994 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.0738 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 115.0247 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.2769 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.0788 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 109.3089 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 155.1724 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.3045 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.6843 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.7833 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.004 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.2183 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.7605 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.8097 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 110.1641 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.5108 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.4134 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.4261 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.4452 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.2356 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 98.9958 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.6068 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.7784 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.237 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 175.2204 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.1468 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -178.8378 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -63.8544 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.9409 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.0436 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 55.9398 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 159.1207 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 43.4834 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -79.9397 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 33.9176 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -81.7197 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 154.8572 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -78.2593 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 166.1034 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 42.6803 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 172.8941 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -67.1362 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.6817 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.744 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.2257 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.0436 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.2902 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.2599 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.9221 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 54.8335 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.8926 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 174.2391 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -9.4433 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 105.5252 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -122.9787 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 111.2479 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -133.7836 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -2.2875 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -132.4435 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -17.475 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 114.0211 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -1.0158 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -124.1205 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 118.6332 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 67.0829 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -173.4473 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -52.7174 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 177.2895 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -63.2407 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 57.4892 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -66.9335 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 52.5363 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 173.2662 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) 44.5315 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) -64.0134 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -179.9168 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) -22.2615 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) 54.6269 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504189 1.488549 -0.199199 2 1 0 1.691535 1.837190 -1.221675 3 1 0 0.694048 2.081822 0.230121 4 1 0 2.403790 1.666335 0.399411 5 6 0 1.176431 -0.008293 -0.211495 6 6 0 -0.151905 -0.336901 -0.961344 7 1 0 -0.123521 -1.394655 -1.250576 8 1 0 -0.189607 0.246807 -1.892138 9 6 0 -1.429252 -0.092436 -0.144548 10 1 0 -0.863969 0.135521 1.053506 11 6 0 -2.268250 1.117349 -0.482178 12 1 0 -2.717795 1.003813 -1.480006 13 1 0 -3.079427 1.239696 0.242394 14 1 0 -1.657561 2.025288 -0.483396 15 6 0 2.337578 -0.818911 -0.790633 16 1 0 2.153814 -1.893478 -0.683125 17 1 0 2.461158 -0.593742 -1.856001 18 1 0 3.271427 -0.574173 -0.274262 19 8 0 1.032629 -0.526552 1.134713 20 8 0 0.060782 0.244729 1.832906 21 8 0 -2.259941 -1.204552 -0.000836 22 1 0 -1.724397 -1.985564 0.217862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096406 0.000000 3 H 1.092070 1.778352 0.000000 4 H 1.095091 1.778881 1.767627 0.000000 5 C 1.532355 2.166011 2.190045 2.164254 0.000000 6 C 2.579880 2.862292 2.825853 3.520822 1.560363 7 H 3.473859 3.706762 3.866106 4.298769 2.166002 8 H 2.697575 2.552946 2.941447 3.740583 2.180756 9 C 3.332803 3.823999 3.062054 4.252220 2.607901 10 H 3.001354 3.821351 2.625541 3.667353 2.405024 11 C 3.801205 4.092056 3.195745 4.786078 3.634029 12 H 4.438534 4.494824 3.965767 5.495614 4.218824 13 H 4.611558 5.026189 3.866321 5.502031 4.458230 14 H 3.219553 3.434659 2.458123 4.171662 3.498699 15 C 2.523629 2.767317 3.486744 2.756272 1.529956 16 H 3.477687 3.797581 4.332199 3.729161 2.175232 17 H 2.827847 2.627569 3.825340 3.193450 2.167412 18 H 2.717276 3.034522 3.735183 2.495297 2.170983 19 O 2.462178 3.402058 2.781463 2.688774 1.449671 20 O 2.785671 3.811267 2.518900 3.092824 2.342705 21 O 4.632582 5.133888 4.424889 5.491136 3.644731 22 H 4.761005 5.324876 4.732088 5.514640 3.536771 6 7 8 9 10 6 C 0.000000 7 H 1.096952 0.000000 8 H 1.099324 1.763623 0.000000 9 C 1.535752 2.150350 2.169303 0.000000 10 H 2.188570 2.863302 3.023899 1.344188 0.000000 11 C 2.612156 3.391233 2.658305 1.510461 2.300938 12 H 2.941142 3.540557 2.671076 2.155354 3.257190 13 H 3.536245 4.231565 3.727347 2.155778 2.604872 14 H 2.841720 3.825945 2.702302 2.156780 2.561850 15 C 2.541457 2.569054 2.955627 3.890270 3.815979 16 H 2.795832 2.399392 3.396197 4.046255 4.029856 17 H 2.773892 2.772826 2.781076 4.279681 4.478116 18 H 3.499655 3.626576 3.907721 4.727079 4.400924 19 O 2.415066 2.789245 3.354664 2.808171 2.010477 20 O 2.862056 3.497057 3.733450 2.498841 1.214313 21 O 2.473704 2.482394 3.157491 1.395528 2.203672 22 H 2.565414 2.251286 3.433826 1.949971 2.436727 11 12 13 14 15 11 C 0.000000 12 H 1.100292 0.000000 13 H 1.094523 1.775691 0.000000 14 H 1.094210 1.777847 1.779221 0.000000 15 C 5.005787 5.417966 5.886336 4.913756 0.000000 16 H 5.353514 5.723800 6.169293 5.470210 1.095455 17 H 5.213686 5.432781 6.201842 5.070228 1.095893 18 H 5.795903 6.309884 6.624983 5.576366 1.094810 19 O 4.026481 4.821250 4.563427 4.045650 2.344211 20 O 3.397863 4.389998 3.657950 3.389447 3.632917 21 O 2.371283 2.697119 2.589414 3.320782 4.680778 22 H 3.227058 3.578543 3.498430 4.072243 4.344857 16 17 18 19 20 16 H 0.000000 17 H 1.777474 0.000000 18 H 1.776737 1.777306 0.000000 19 O 2.535760 3.315054 2.645694 0.000000 20 O 3.909364 4.480276 3.926703 1.423669 0.000000 21 O 4.519001 5.109159 5.573883 3.548263 3.293749 22 H 3.982559 4.874110 5.214640 3.251234 3.281682 21 22 21 O 0.000000 22 H 0.971914 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504189 1.488549 -0.199199 2 1 0 1.691535 1.837190 -1.221675 3 1 0 0.694048 2.081822 0.230121 4 1 0 2.403790 1.666335 0.399411 5 6 0 1.176431 -0.008293 -0.211495 6 6 0 -0.151905 -0.336901 -0.961344 7 1 0 -0.123521 -1.394655 -1.250576 8 1 0 -0.189607 0.246807 -1.892138 9 6 0 -1.429252 -0.092436 -0.144548 10 1 0 -0.863969 0.135521 1.053506 11 6 0 -2.268250 1.117349 -0.482178 12 1 0 -2.717795 1.003813 -1.480006 13 1 0 -3.079427 1.239696 0.242394 14 1 0 -1.657561 2.025288 -0.483396 15 6 0 2.337578 -0.818911 -0.790633 16 1 0 2.153814 -1.893478 -0.683125 17 1 0 2.461158 -0.593742 -1.856001 18 1 0 3.271427 -0.574173 -0.274262 19 8 0 1.032629 -0.526552 1.134713 20 8 0 0.060782 0.244729 1.832906 21 8 0 -2.259941 -1.204552 -0.000836 22 1 0 -1.724397 -1.985564 0.217862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3165610 1.1078072 1.0979826 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2301647737 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2152325511 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.012541687 A.U. after 18 cycles NFock= 18 Conv=0.54D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11458263D+03 **** Warning!!: The largest beta MO coefficient is 0.11811271D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.70D-01 8.54D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.45D-03 1.81D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-04 2.66D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.03D-06 2.37D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.36D-08 2.25D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 6.59D-10 2.14D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 8.07D-12 2.49D-07. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.04D-14 2.34D-08. 24 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-14 6.65D-09. 13 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.24D-15 3.10D-09. 12 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 8.87D-15 5.35D-09. 12 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 6.41D-15 3.38D-09. 12 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-14 5.01D-09. 7 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 3.00D-15 2.65D-09. 7 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 5.95D-15 3.18D-09. 7 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 6.39D-15 3.73D-09. 7 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 8.87D-15 4.74D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-15 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 594 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30799 -19.29362 -19.28957 -10.37047 -10.36309 Alpha occ. eigenvalues -- -10.30777 -10.29360 -10.28879 -10.28214 -1.21494 Alpha occ. eigenvalues -- -1.16290 -0.98831 -0.90877 -0.86070 -0.80905 Alpha occ. eigenvalues -- -0.79770 -0.70696 -0.67727 -0.63465 -0.58189 Alpha occ. eigenvalues -- -0.57892 -0.54817 -0.54597 -0.52323 -0.51421 Alpha occ. eigenvalues -- -0.49829 -0.48576 -0.48308 -0.47610 -0.46364 Alpha occ. eigenvalues -- -0.45195 -0.45130 -0.43633 -0.41858 -0.39250 Alpha occ. eigenvalues -- -0.34057 -0.28840 Alpha virt. eigenvalues -- 0.02551 0.03386 0.03636 0.04019 0.04868 Alpha virt. eigenvalues -- 0.05453 0.05647 0.05833 0.06353 0.07399 Alpha virt. eigenvalues -- 0.07682 0.08275 0.08623 0.09673 0.10598 Alpha virt. eigenvalues -- 0.10943 0.11416 0.11693 0.12125 0.12412 Alpha virt. eigenvalues -- 0.12725 0.12942 0.13236 0.13945 0.14096 Alpha virt. eigenvalues -- 0.14458 0.14556 0.15288 0.15756 0.16171 Alpha virt. eigenvalues -- 0.16780 0.17162 0.17511 0.18170 0.18475 Alpha virt. eigenvalues -- 0.19129 0.19600 0.20668 0.20995 0.21663 Alpha virt. eigenvalues -- 0.22373 0.22517 0.23290 0.23464 0.23763 Alpha virt. eigenvalues -- 0.24236 0.24646 0.25583 0.25985 0.26475 Alpha virt. eigenvalues -- 0.26739 0.27065 0.27685 0.28189 0.29029 Alpha virt. eigenvalues -- 0.29209 0.29314 0.29991 0.30889 0.31562 Alpha virt. eigenvalues -- 0.32123 0.32356 0.32627 0.32864 0.32937 Alpha virt. eigenvalues -- 0.33335 0.34260 0.34478 0.35336 0.36017 Alpha virt. eigenvalues -- 0.36572 0.36661 0.37216 0.37644 0.38051 Alpha virt. eigenvalues -- 0.38306 0.38857 0.39325 0.39517 0.39971 Alpha virt. eigenvalues -- 0.40307 0.40645 0.41280 0.41296 0.41901 Alpha virt. eigenvalues -- 0.42258 0.42912 0.43087 0.43276 0.43599 Alpha virt. eigenvalues -- 0.44768 0.45146 0.46020 0.46381 0.46600 Alpha virt. eigenvalues -- 0.46920 0.47306 0.47614 0.48663 0.48825 Alpha virt. eigenvalues -- 0.49043 0.49346 0.50195 0.50719 0.51662 Alpha virt. eigenvalues -- 0.52069 0.52328 0.52907 0.53072 0.53370 Alpha virt. eigenvalues -- 0.54413 0.54584 0.54683 0.55374 0.55650 Alpha virt. eigenvalues -- 0.57091 0.57639 0.58018 0.58157 0.59087 Alpha virt. eigenvalues -- 0.59688 0.60079 0.60594 0.61472 0.62003 Alpha virt. eigenvalues -- 0.62234 0.62971 0.63203 0.63686 0.63912 Alpha virt. eigenvalues -- 0.64790 0.65382 0.66214 0.66275 0.67685 Alpha virt. eigenvalues -- 0.68321 0.68818 0.70252 0.70648 0.71606 Alpha virt. eigenvalues -- 0.71998 0.72370 0.74392 0.74548 0.75045 Alpha virt. eigenvalues -- 0.75925 0.76146 0.76376 0.77576 0.78546 Alpha virt. eigenvalues -- 0.78836 0.79143 0.79635 0.80216 0.80659 Alpha virt. eigenvalues -- 0.81963 0.82135 0.82478 0.84033 0.84383 Alpha virt. eigenvalues -- 0.84497 0.84945 0.86220 0.86391 0.87119 Alpha virt. eigenvalues -- 0.88290 0.88734 0.89499 0.89788 0.90309 Alpha virt. eigenvalues -- 0.90888 0.91142 0.91997 0.92730 0.93238 Alpha virt. eigenvalues -- 0.93964 0.94253 0.94840 0.95195 0.95853 Alpha virt. eigenvalues -- 0.96627 0.97063 0.97303 0.98382 0.98720 Alpha virt. eigenvalues -- 0.99134 0.99615 1.00230 1.00475 1.01425 Alpha virt. eigenvalues -- 1.02469 1.02910 1.03325 1.04190 1.04771 Alpha virt. eigenvalues -- 1.05705 1.06235 1.07182 1.07807 1.08118 Alpha virt. eigenvalues -- 1.09119 1.09201 1.09649 1.10834 1.10974 Alpha virt. eigenvalues -- 1.11452 1.12025 1.12759 1.13407 1.13985 Alpha virt. eigenvalues -- 1.14738 1.15002 1.15742 1.16318 1.16665 Alpha virt. eigenvalues -- 1.17814 1.19011 1.19367 1.20010 1.20188 Alpha virt. eigenvalues -- 1.21217 1.22123 1.23098 1.23366 1.23490 Alpha virt. eigenvalues -- 1.24373 1.26443 1.26953 1.27988 1.28806 Alpha virt. eigenvalues -- 1.29683 1.29973 1.30910 1.31250 1.32129 Alpha virt. eigenvalues -- 1.32832 1.33847 1.34086 1.35854 1.36170 Alpha virt. eigenvalues -- 1.37084 1.37599 1.38331 1.38527 1.40265 Alpha virt. eigenvalues -- 1.40477 1.41095 1.41819 1.42773 1.43100 Alpha virt. eigenvalues -- 1.43901 1.44486 1.44752 1.46172 1.47133 Alpha virt. eigenvalues -- 1.47853 1.48178 1.48668 1.50445 1.51358 Alpha virt. eigenvalues -- 1.51681 1.51833 1.52941 1.53357 1.53470 Alpha virt. eigenvalues -- 1.54973 1.55765 1.55925 1.56453 1.57175 Alpha virt. eigenvalues -- 1.58319 1.58613 1.59058 1.60050 1.60590 Alpha virt. eigenvalues -- 1.61405 1.61708 1.62218 1.62464 1.63592 Alpha virt. eigenvalues -- 1.63802 1.64239 1.65307 1.65700 1.66177 Alpha virt. eigenvalues -- 1.67176 1.67517 1.67982 1.68731 1.69474 Alpha virt. eigenvalues -- 1.70140 1.71640 1.72016 1.73031 1.73353 Alpha virt. eigenvalues -- 1.73796 1.75199 1.75594 1.76593 1.77107 Alpha virt. eigenvalues -- 1.77649 1.79229 1.79300 1.80006 1.80346 Alpha virt. eigenvalues -- 1.80626 1.81778 1.82033 1.82823 1.83300 Alpha virt. eigenvalues -- 1.84411 1.85455 1.86253 1.87426 1.88481 Alpha virt. eigenvalues -- 1.89082 1.90128 1.91256 1.92702 1.92985 Alpha virt. eigenvalues -- 1.94742 1.95015 1.95826 1.96519 1.98019 Alpha virt. eigenvalues -- 1.98711 1.99073 1.99555 2.00923 2.02348 Alpha virt. eigenvalues -- 2.02764 2.03682 2.04610 2.05298 2.05813 Alpha virt. eigenvalues -- 2.06787 2.09146 2.09866 2.10852 2.11989 Alpha virt. eigenvalues -- 2.12584 2.13377 2.13649 2.14235 2.14661 Alpha virt. eigenvalues -- 2.15978 2.17373 2.17892 2.19835 2.20386 Alpha virt. eigenvalues -- 2.21412 2.22099 2.23534 2.24147 2.26219 Alpha virt. eigenvalues -- 2.27708 2.28705 2.29141 2.30521 2.30602 Alpha virt. eigenvalues -- 2.33462 2.34832 2.36687 2.36960 2.38114 Alpha virt. eigenvalues -- 2.38476 2.40576 2.41707 2.42897 2.43214 Alpha virt. eigenvalues -- 2.44618 2.46055 2.46873 2.48533 2.50831 Alpha virt. eigenvalues -- 2.52907 2.55026 2.56724 2.59470 2.61458 Alpha virt. eigenvalues -- 2.62390 2.63934 2.64516 2.67083 2.68089 Alpha virt. eigenvalues -- 2.70901 2.72917 2.73444 2.76503 2.78047 Alpha virt. eigenvalues -- 2.78903 2.80664 2.81116 2.82234 2.85103 Alpha virt. eigenvalues -- 2.87903 2.90477 2.90722 2.91667 2.93188 Alpha virt. eigenvalues -- 2.97354 2.97864 2.99011 3.01269 3.03879 Alpha virt. eigenvalues -- 3.04897 3.08246 3.08585 3.09447 3.12637 Alpha virt. eigenvalues -- 3.13447 3.14724 3.15202 3.20416 3.21224 Alpha virt. eigenvalues -- 3.25094 3.27014 3.27742 3.29268 3.30753 Alpha virt. eigenvalues -- 3.31711 3.33297 3.34200 3.35981 3.36819 Alpha virt. eigenvalues -- 3.38521 3.39961 3.41608 3.42590 3.44186 Alpha virt. eigenvalues -- 3.44649 3.47134 3.49126 3.49770 3.50428 Alpha virt. eigenvalues -- 3.51159 3.52076 3.52661 3.54016 3.54517 Alpha virt. eigenvalues -- 3.56099 3.56350 3.57404 3.57590 3.58436 Alpha virt. eigenvalues -- 3.59259 3.60128 3.61613 3.62744 3.63818 Alpha virt. eigenvalues -- 3.65312 3.65802 3.66568 3.68079 3.68868 Alpha virt. eigenvalues -- 3.69936 3.70576 3.71085 3.73230 3.75080 Alpha virt. eigenvalues -- 3.75521 3.76589 3.77890 3.78875 3.80129 Alpha virt. eigenvalues -- 3.80953 3.81354 3.82652 3.84708 3.84923 Alpha virt. eigenvalues -- 3.86515 3.88055 3.89438 3.90679 3.91487 Alpha virt. eigenvalues -- 3.92343 3.93807 3.94330 3.95410 3.96288 Alpha virt. eigenvalues -- 3.97084 3.97309 3.98792 4.00077 4.01572 Alpha virt. eigenvalues -- 4.03265 4.03650 4.05024 4.05959 4.07005 Alpha virt. eigenvalues -- 4.08101 4.09208 4.09425 4.11734 4.12572 Alpha virt. eigenvalues -- 4.14929 4.15200 4.15967 4.16828 4.17850 Alpha virt. eigenvalues -- 4.19866 4.21574 4.22928 4.24471 4.26414 Alpha virt. eigenvalues -- 4.26726 4.27236 4.29871 4.30607 4.31929 Alpha virt. eigenvalues -- 4.32790 4.34450 4.35491 4.37094 4.38838 Alpha virt. eigenvalues -- 4.40444 4.43085 4.43321 4.44645 4.45549 Alpha virt. eigenvalues -- 4.46897 4.48361 4.49353 4.50846 4.53778 Alpha virt. eigenvalues -- 4.55050 4.55939 4.58871 4.59273 4.59797 Alpha virt. eigenvalues -- 4.60579 4.62488 4.63264 4.63940 4.65038 Alpha virt. eigenvalues -- 4.67172 4.67723 4.68859 4.69571 4.71314 Alpha virt. eigenvalues -- 4.73138 4.74893 4.76006 4.77286 4.79394 Alpha virt. eigenvalues -- 4.80882 4.81246 4.83943 4.85819 4.86970 Alpha virt. eigenvalues -- 4.88884 4.90382 4.91235 4.91592 4.94484 Alpha virt. eigenvalues -- 4.95561 4.96520 4.98139 4.98906 5.00718 Alpha virt. eigenvalues -- 5.02969 5.03631 5.04664 5.07973 5.08541 Alpha virt. eigenvalues -- 5.10270 5.11071 5.11767 5.12072 5.13468 Alpha virt. eigenvalues -- 5.14734 5.15920 5.17364 5.18299 5.20929 Alpha virt. eigenvalues -- 5.21900 5.23282 5.25229 5.25707 5.27687 Alpha virt. eigenvalues -- 5.30402 5.31122 5.32899 5.33850 5.35006 Alpha virt. eigenvalues -- 5.36651 5.37343 5.38080 5.41558 5.43557 Alpha virt. eigenvalues -- 5.44152 5.46808 5.48133 5.49735 5.50301 Alpha virt. eigenvalues -- 5.52043 5.55088 5.55532 5.58016 5.64332 Alpha virt. eigenvalues -- 5.65891 5.65922 5.69442 5.75698 5.79134 Alpha virt. eigenvalues -- 5.79711 5.80917 5.82627 5.83966 5.88210 Alpha virt. eigenvalues -- 5.90023 5.90605 5.94010 5.95195 5.96307 Alpha virt. eigenvalues -- 5.99711 6.03383 6.04630 6.07299 6.09855 Alpha virt. eigenvalues -- 6.12280 6.28078 6.33844 6.37367 6.39625 Alpha virt. eigenvalues -- 6.40784 6.51243 6.55737 6.57411 6.57845 Alpha virt. eigenvalues -- 6.58889 6.59954 6.61424 6.64442 6.65373 Alpha virt. eigenvalues -- 6.69351 6.71816 6.72484 6.74733 6.77180 Alpha virt. eigenvalues -- 6.78175 6.84970 6.89822 6.95932 6.98874 Alpha virt. eigenvalues -- 7.00216 7.03191 7.07783 7.10937 7.13496 Alpha virt. eigenvalues -- 7.14597 7.16292 7.19052 7.25252 7.30342 Alpha virt. eigenvalues -- 7.39605 7.44805 7.46227 7.52204 7.58936 Alpha virt. eigenvalues -- 7.69748 7.80717 7.90929 7.99494 8.02841 Alpha virt. eigenvalues -- 8.27509 8.46198 14.35545 15.60051 16.24087 Alpha virt. eigenvalues -- 17.36866 17.54469 17.88132 18.37474 18.87947 Alpha virt. eigenvalues -- 19.55928 Beta occ. eigenvalues -- -19.30671 -19.28684 -19.28333 -10.36314 -10.36285 Beta occ. eigenvalues -- -10.30758 -10.29369 -10.28883 -10.28213 -1.20344 Beta occ. eigenvalues -- -1.15466 -0.97316 -0.89945 -0.85426 -0.80725 Beta occ. eigenvalues -- -0.79737 -0.69592 -0.66773 -0.62316 -0.57592 Beta occ. eigenvalues -- -0.57132 -0.54430 -0.54064 -0.51572 -0.49847 Beta occ. eigenvalues -- -0.49363 -0.48275 -0.48005 -0.46818 -0.46099 Beta occ. eigenvalues -- -0.44814 -0.43073 -0.42927 -0.41294 -0.37347 Beta occ. eigenvalues -- -0.32522 Beta virt. eigenvalues -- -0.03144 0.02805 0.03553 0.03775 0.04270 Beta virt. eigenvalues -- 0.04975 0.05719 0.05735 0.06027 0.06642 Beta virt. eigenvalues -- 0.07461 0.07865 0.08432 0.08804 0.09847 Beta virt. eigenvalues -- 0.10726 0.11042 0.11563 0.11987 0.12234 Beta virt. eigenvalues -- 0.12530 0.12872 0.13275 0.13443 0.14129 Beta virt. eigenvalues -- 0.14342 0.14575 0.14717 0.15426 0.15964 Beta virt. eigenvalues -- 0.16315 0.16855 0.17310 0.17660 0.18327 Beta virt. eigenvalues -- 0.18734 0.19361 0.19837 0.20868 0.21260 Beta virt. eigenvalues -- 0.21903 0.22579 0.22754 0.23428 0.23703 Beta virt. eigenvalues -- 0.23939 0.24492 0.24783 0.25747 0.26170 Beta virt. eigenvalues -- 0.26641 0.26991 0.27254 0.27784 0.28325 Beta virt. eigenvalues -- 0.29209 0.29357 0.29712 0.30162 0.30980 Beta virt. eigenvalues -- 0.31769 0.32276 0.32576 0.32820 0.32979 Beta virt. eigenvalues -- 0.33123 0.33465 0.34378 0.34697 0.35572 Beta virt. eigenvalues -- 0.36120 0.36710 0.36766 0.37380 0.37900 Beta virt. eigenvalues -- 0.38232 0.38518 0.38980 0.39419 0.39890 Beta virt. eigenvalues -- 0.40237 0.40491 0.40830 0.41420 0.41533 Beta virt. eigenvalues -- 0.42096 0.42343 0.43049 0.43395 0.43541 Beta virt. eigenvalues -- 0.43707 0.45009 0.45329 0.46090 0.46456 Beta virt. eigenvalues -- 0.46738 0.47153 0.47373 0.47906 0.48760 Beta virt. eigenvalues -- 0.48933 0.49232 0.49511 0.50282 0.51109 Beta virt. eigenvalues -- 0.51815 0.52348 0.52445 0.53008 0.53153 Beta virt. eigenvalues -- 0.53558 0.54506 0.54722 0.54777 0.55625 Beta virt. eigenvalues -- 0.55791 0.57252 0.57678 0.58090 0.58488 Beta virt. eigenvalues -- 0.59260 0.59761 0.60158 0.60692 0.61687 Beta virt. eigenvalues -- 0.62083 0.62317 0.63092 0.63348 0.63763 Beta virt. eigenvalues -- 0.64003 0.65038 0.65541 0.66300 0.66432 Beta virt. eigenvalues -- 0.67896 0.68445 0.68910 0.70288 0.70762 Beta virt. eigenvalues -- 0.71646 0.72082 0.72440 0.74444 0.74662 Beta virt. eigenvalues -- 0.75101 0.76031 0.76235 0.76530 0.77616 Beta virt. eigenvalues -- 0.78634 0.79096 0.79280 0.79710 0.80297 Beta virt. eigenvalues -- 0.80738 0.82038 0.82238 0.82613 0.84083 Beta virt. eigenvalues -- 0.84453 0.84608 0.85035 0.86323 0.86497 Beta virt. eigenvalues -- 0.87267 0.88358 0.88876 0.89578 0.89868 Beta virt. eigenvalues -- 0.90372 0.90975 0.91198 0.92082 0.92818 Beta virt. eigenvalues -- 0.93427 0.94075 0.94343 0.94906 0.95269 Beta virt. eigenvalues -- 0.95992 0.96752 0.97171 0.97363 0.98472 Beta virt. eigenvalues -- 0.98945 0.99224 0.99719 1.00372 1.00580 Beta virt. eigenvalues -- 1.01532 1.02654 1.03040 1.03420 1.04238 Beta virt. eigenvalues -- 1.04880 1.05897 1.06341 1.07316 1.07962 Beta virt. eigenvalues -- 1.08214 1.09203 1.09318 1.09756 1.10906 Beta virt. eigenvalues -- 1.11082 1.11538 1.12082 1.12831 1.13484 Beta virt. eigenvalues -- 1.14049 1.14809 1.15138 1.15869 1.16466 Beta virt. eigenvalues -- 1.16717 1.17855 1.19118 1.19460 1.20103 Beta virt. eigenvalues -- 1.20251 1.21302 1.22159 1.23209 1.23408 Beta virt. eigenvalues -- 1.23555 1.24446 1.26570 1.27015 1.28028 Beta virt. eigenvalues -- 1.28844 1.29731 1.30225 1.31026 1.31356 Beta virt. eigenvalues -- 1.32309 1.32915 1.33899 1.34185 1.35982 Beta virt. eigenvalues -- 1.36220 1.37164 1.37660 1.38388 1.38561 Beta virt. eigenvalues -- 1.40434 1.40577 1.41168 1.41895 1.42873 Beta virt. eigenvalues -- 1.43161 1.44003 1.44566 1.44813 1.46307 Beta virt. eigenvalues -- 1.47242 1.47920 1.48380 1.48825 1.50534 Beta virt. eigenvalues -- 1.51482 1.51873 1.51937 1.53018 1.53481 Beta virt. eigenvalues -- 1.53588 1.55172 1.55877 1.56013 1.56613 Beta virt. eigenvalues -- 1.57263 1.58415 1.58705 1.59133 1.60150 Beta virt. eigenvalues -- 1.60748 1.61504 1.61802 1.62354 1.62556 Beta virt. eigenvalues -- 1.63653 1.63948 1.64398 1.65410 1.65748 Beta virt. eigenvalues -- 1.66335 1.67293 1.67791 1.68117 1.68811 Beta virt. eigenvalues -- 1.69683 1.70275 1.71782 1.72237 1.73203 Beta virt. eigenvalues -- 1.73528 1.73906 1.75326 1.75698 1.76751 Beta virt. eigenvalues -- 1.77259 1.77763 1.79385 1.79458 1.80125 Beta virt. eigenvalues -- 1.80468 1.80760 1.81879 1.82277 1.82939 Beta virt. eigenvalues -- 1.83439 1.84575 1.85612 1.86570 1.87531 Beta virt. eigenvalues -- 1.88614 1.89175 1.90244 1.91334 1.92774 Beta virt. eigenvalues -- 1.93260 1.94869 1.95209 1.95913 1.96750 Beta virt. eigenvalues -- 1.98170 1.98850 1.99222 1.99671 2.01109 Beta virt. eigenvalues -- 2.02541 2.02895 2.03833 2.04730 2.05387 Beta virt. eigenvalues -- 2.05944 2.06916 2.09288 2.09958 2.10957 Beta virt. eigenvalues -- 2.12119 2.12694 2.13499 2.13698 2.14396 Beta virt. eigenvalues -- 2.14806 2.16120 2.17582 2.18083 2.19933 Beta virt. eigenvalues -- 2.20477 2.21549 2.22216 2.23796 2.24398 Beta virt. eigenvalues -- 2.26398 2.27887 2.29028 2.29370 2.30698 Beta virt. eigenvalues -- 2.30780 2.33594 2.35032 2.36897 2.37142 Beta virt. eigenvalues -- 2.38234 2.38697 2.41007 2.41982 2.43252 Beta virt. eigenvalues -- 2.43578 2.44922 2.46364 2.47174 2.48738 Beta virt. eigenvalues -- 2.51083 2.53270 2.55287 2.57020 2.59749 Beta virt. eigenvalues -- 2.61929 2.62802 2.64213 2.64734 2.67429 Beta virt. eigenvalues -- 2.68494 2.71147 2.73235 2.73671 2.76757 Beta virt. eigenvalues -- 2.78271 2.79127 2.80947 2.81466 2.82624 Beta virt. eigenvalues -- 2.85307 2.88130 2.90759 2.91124 2.91958 Beta virt. eigenvalues -- 2.93496 2.97797 2.98298 2.99215 3.01562 Beta virt. eigenvalues -- 3.04171 3.05208 3.08455 3.09046 3.09680 Beta virt. eigenvalues -- 3.13024 3.13798 3.15135 3.15422 3.20645 Beta virt. eigenvalues -- 3.21545 3.25518 3.27255 3.28032 3.29492 Beta virt. eigenvalues -- 3.31024 3.31955 3.33452 3.34324 3.36369 Beta virt. eigenvalues -- 3.37150 3.38860 3.40161 3.42025 3.42808 Beta virt. eigenvalues -- 3.44365 3.44782 3.47318 3.49392 3.50030 Beta virt. eigenvalues -- 3.50625 3.51373 3.52288 3.52785 3.54192 Beta virt. eigenvalues -- 3.54875 3.56407 3.56493 3.57632 3.57976 Beta virt. eigenvalues -- 3.58753 3.59430 3.60304 3.61911 3.62959 Beta virt. eigenvalues -- 3.64173 3.65834 3.66057 3.66809 3.68280 Beta virt. eigenvalues -- 3.69202 3.70065 3.70743 3.71252 3.73361 Beta virt. eigenvalues -- 3.75239 3.75627 3.76721 3.78142 3.79038 Beta virt. eigenvalues -- 3.80262 3.81168 3.81513 3.82752 3.84921 Beta virt. eigenvalues -- 3.85171 3.86944 3.88364 3.89739 3.90837 Beta virt. eigenvalues -- 3.91796 3.92497 3.94000 3.94615 3.95792 Beta virt. eigenvalues -- 3.96727 3.97301 3.97686 3.99146 4.00347 Beta virt. eigenvalues -- 4.02030 4.03507 4.03935 4.05500 4.06638 Beta virt. eigenvalues -- 4.07148 4.08339 4.09327 4.09593 4.12034 Beta virt. eigenvalues -- 4.12792 4.15135 4.15400 4.16203 4.17036 Beta virt. eigenvalues -- 4.18077 4.20077 4.21733 4.23056 4.24779 Beta virt. eigenvalues -- 4.26927 4.26956 4.27357 4.30155 4.30768 Beta virt. eigenvalues -- 4.32285 4.33247 4.34643 4.35888 4.37330 Beta virt. eigenvalues -- 4.39088 4.40634 4.43341 4.43569 4.44893 Beta virt. eigenvalues -- 4.45721 4.47104 4.48599 4.49511 4.51063 Beta virt. eigenvalues -- 4.53932 4.55200 4.56144 4.58988 4.59457 Beta virt. eigenvalues -- 4.59999 4.60915 4.62655 4.63515 4.64040 Beta virt. eigenvalues -- 4.65237 4.67386 4.68052 4.69192 4.69695 Beta virt. eigenvalues -- 4.71529 4.73333 4.75019 4.76145 4.77483 Beta virt. eigenvalues -- 4.79733 4.81285 4.81488 4.84119 4.86082 Beta virt. eigenvalues -- 4.87072 4.89197 4.90542 4.91394 4.91811 Beta virt. eigenvalues -- 4.94614 4.95830 4.96664 4.98304 4.99143 Beta virt. eigenvalues -- 5.00975 5.03223 5.03771 5.04969 5.08179 Beta virt. eigenvalues -- 5.08738 5.10552 5.11233 5.11987 5.12174 Beta virt. eigenvalues -- 5.13751 5.15019 5.16054 5.17466 5.18630 Beta virt. eigenvalues -- 5.21142 5.22187 5.23495 5.25409 5.25846 Beta virt. eigenvalues -- 5.27870 5.30559 5.31251 5.33126 5.34051 Beta virt. eigenvalues -- 5.35241 5.36973 5.37464 5.38231 5.41842 Beta virt. eigenvalues -- 5.43781 5.44330 5.47004 5.48259 5.49883 Beta virt. eigenvalues -- 5.50421 5.52223 5.55256 5.55728 5.58309 Beta virt. eigenvalues -- 5.64607 5.66088 5.66563 5.69778 5.75950 Beta virt. eigenvalues -- 5.79446 5.80526 5.81321 5.82876 5.84106 Beta virt. eigenvalues -- 5.88360 5.90196 5.90705 5.94210 5.95369 Beta virt. eigenvalues -- 5.96485 5.99873 6.03436 6.04833 6.07430 Beta virt. eigenvalues -- 6.09982 6.12632 6.28636 6.34331 6.37782 Beta virt. eigenvalues -- 6.40374 6.41842 6.52157 6.55940 6.57537 Beta virt. eigenvalues -- 6.58077 6.59154 6.60523 6.61597 6.65375 Beta virt. eigenvalues -- 6.65869 6.69728 6.72967 6.73152 6.75302 Beta virt. eigenvalues -- 6.77533 6.78750 6.85360 6.91463 6.96564 Beta virt. eigenvalues -- 6.99733 7.00632 7.03653 7.09064 7.12111 Beta virt. eigenvalues -- 7.14184 7.15253 7.17357 7.19971 7.27597 Beta virt. eigenvalues -- 7.31317 7.41156 7.45821 7.47420 7.53345 Beta virt. eigenvalues -- 7.60419 7.70518 7.81723 7.91258 8.00984 Beta virt. eigenvalues -- 8.04862 8.27881 8.46663 14.36838 15.60243 Beta virt. eigenvalues -- 16.24535 17.37173 17.54679 17.88145 18.37597 Beta virt. eigenvalues -- 18.88431 19.56032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.661747 0.368654 0.426151 0.488069 -0.512473 0.042750 2 H 0.368654 0.381046 -0.010731 0.004199 0.060016 0.001836 3 H 0.426151 -0.010731 0.405085 -0.019981 -0.139689 -0.047383 4 H 0.488069 0.004199 -0.019981 0.404561 -0.075032 0.024342 5 C -0.512473 0.060016 -0.139689 -0.075032 6.504163 -0.403516 6 C 0.042750 0.001836 -0.047383 0.024342 -0.403516 6.846094 7 H 0.085533 0.008703 0.006874 0.001213 -0.143885 0.565379 8 H -0.024892 -0.016154 0.003848 0.001100 0.093687 0.117004 9 C -0.147938 0.001810 -0.013294 -0.003306 0.236930 -0.304569 10 H -0.021073 -0.003895 -0.011390 0.007127 0.006821 -0.033899 11 C 0.016046 -0.000770 -0.010079 0.000423 -0.120427 -0.004005 12 H -0.000473 -0.000307 -0.001504 0.000175 -0.004773 -0.023664 13 H -0.001427 0.000150 -0.002031 -0.000220 -0.003357 0.000521 14 H 0.010407 -0.000095 -0.001708 0.000771 -0.009086 -0.000534 15 C -0.125423 -0.033454 0.044497 -0.047904 -0.884846 -0.044224 16 H -0.003929 -0.000500 0.003070 -0.003788 -0.096040 -0.041573 17 H -0.011185 -0.006068 0.000225 0.000174 -0.055186 -0.015500 18 H -0.033093 -0.004263 0.000198 -0.009640 -0.052579 0.003624 19 O 0.135236 -0.007588 0.024545 -0.010235 -0.610217 0.117942 20 O -0.052618 -0.004515 -0.020601 0.006849 -0.025247 0.118480 21 O 0.006159 0.000136 -0.000141 0.000322 0.011765 0.096953 22 H -0.001742 0.000073 -0.001052 -0.000133 0.001250 -0.064035 7 8 9 10 11 12 1 C 0.085533 -0.024892 -0.147938 -0.021073 0.016046 -0.000473 2 H 0.008703 -0.016154 0.001810 -0.003895 -0.000770 -0.000307 3 H 0.006874 0.003848 -0.013294 -0.011390 -0.010079 -0.001504 4 H 0.001213 0.001100 -0.003306 0.007127 0.000423 0.000175 5 C -0.143885 0.093687 0.236930 0.006821 -0.120427 -0.004773 6 C 0.565379 0.117004 -0.304569 -0.033899 -0.004005 -0.023664 7 H 0.888171 -0.122681 -0.377533 -0.045868 0.009555 -0.003863 8 H -0.122681 0.501789 0.070975 0.019988 -0.030407 -0.014662 9 C -0.377533 0.070975 6.640606 0.253936 -0.444822 0.033871 10 H -0.045868 0.019988 0.253936 0.581151 -0.102975 -0.005081 11 C 0.009555 -0.030407 -0.444822 -0.102975 6.461380 0.412995 12 H -0.003863 -0.014662 0.033871 -0.005081 0.412995 0.396127 13 H -0.002860 -0.002874 -0.044554 -0.043164 0.461534 0.022613 14 H 0.006661 -0.004046 -0.098713 -0.013018 0.391913 -0.031744 15 C -0.116079 0.030941 -0.046695 -0.013897 0.012193 0.000936 16 H -0.039516 0.006521 0.002634 -0.000674 0.000162 -0.000071 17 H -0.031212 0.004626 0.014610 0.001185 -0.001619 0.000113 18 H 0.002065 0.000512 0.000192 -0.000490 0.002204 0.000091 19 O 0.030183 -0.013009 0.056095 -0.008659 0.009639 0.000871 20 O 0.009462 -0.003601 -0.290576 0.005870 0.016232 -0.000939 21 O 0.075276 -0.016683 -0.556833 0.003904 -0.012656 -0.003838 22 H 0.014274 0.006585 0.040406 0.048863 -0.021557 -0.006992 13 14 15 16 17 18 1 C -0.001427 0.010407 -0.125423 -0.003929 -0.011185 -0.033093 2 H 0.000150 -0.000095 -0.033454 -0.000500 -0.006068 -0.004263 3 H -0.002031 -0.001708 0.044497 0.003070 0.000225 0.000198 4 H -0.000220 0.000771 -0.047904 -0.003788 0.000174 -0.009640 5 C -0.003357 -0.009086 -0.884846 -0.096040 -0.055186 -0.052579 6 C 0.000521 -0.000534 -0.044224 -0.041573 -0.015500 0.003624 7 H -0.002860 0.006661 -0.116079 -0.039516 -0.031212 0.002065 8 H -0.002874 -0.004046 0.030941 0.006521 0.004626 0.000512 9 C -0.044554 -0.098713 -0.046695 0.002634 0.014610 0.000192 10 H -0.043164 -0.013018 -0.013897 -0.000674 0.001185 -0.000490 11 C 0.461534 0.391913 0.012193 0.000162 -0.001619 0.002204 12 H 0.022613 -0.031744 0.000936 -0.000071 0.000113 0.000091 13 H 0.384667 -0.011282 0.001383 0.000141 0.000088 0.000041 14 H -0.011282 0.391301 0.001221 -0.000028 -0.000155 0.000529 15 C 0.001383 0.001221 7.269028 0.487149 0.439366 0.441290 16 H 0.000141 -0.000028 0.487149 0.382024 0.001473 0.005754 17 H 0.000088 -0.000155 0.439366 0.001473 0.393018 -0.010691 18 H 0.000041 0.000529 0.441290 0.005754 -0.010691 0.370455 19 O 0.002537 0.001904 0.074650 0.019476 -0.002998 0.010338 20 O -0.002595 0.004238 -0.007113 -0.003333 0.000892 -0.001424 21 O 0.028820 0.006350 0.005599 0.000479 -0.000254 -0.000234 22 H -0.009810 0.003311 0.001159 -0.000720 -0.000323 0.000233 19 20 21 22 1 C 0.135236 -0.052618 0.006159 -0.001742 2 H -0.007588 -0.004515 0.000136 0.000073 3 H 0.024545 -0.020601 -0.000141 -0.001052 4 H -0.010235 0.006849 0.000322 -0.000133 5 C -0.610217 -0.025247 0.011765 0.001250 6 C 0.117942 0.118480 0.096953 -0.064035 7 H 0.030183 0.009462 0.075276 0.014274 8 H -0.013009 -0.003601 -0.016683 0.006585 9 C 0.056095 -0.290576 -0.556833 0.040406 10 H -0.008659 0.005870 0.003904 0.048863 11 C 0.009639 0.016232 -0.012656 -0.021557 12 H 0.000871 -0.000939 -0.003838 -0.006992 13 H 0.002537 -0.002595 0.028820 -0.009810 14 H 0.001904 0.004238 0.006350 0.003311 15 C 0.074650 -0.007113 0.005599 0.001159 16 H 0.019476 -0.003333 0.000479 -0.000720 17 H -0.002998 0.000892 -0.000254 -0.000323 18 H 0.010338 -0.001424 -0.000234 0.000233 19 O 9.036091 -0.220622 0.001139 -0.002253 20 O -0.220622 9.036085 0.036219 -0.011034 21 O 0.001139 0.036219 9.005868 0.144543 22 H -0.002253 -0.011034 0.144543 0.641865 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008014 -0.000736 -0.003073 0.000154 0.004552 0.010792 2 H -0.000736 -0.001774 -0.000139 -0.000136 0.002551 -0.001594 3 H -0.003073 -0.000139 0.003484 -0.000593 0.004329 -0.006520 4 H 0.000154 -0.000136 -0.000593 0.001448 -0.005834 0.003978 5 C 0.004552 0.002551 0.004329 -0.005834 0.081108 -0.064439 6 C 0.010792 -0.001594 -0.006520 0.003978 -0.064439 0.124715 7 H -0.001043 -0.000023 -0.000029 0.000047 -0.000391 -0.001414 8 H 0.000810 -0.000189 0.001137 -0.000014 0.004274 -0.004775 9 C -0.008963 0.000778 0.012413 -0.003452 0.059303 -0.180779 10 H -0.001662 0.000129 -0.000749 -0.000010 -0.002016 -0.000356 11 C 0.002020 0.000372 -0.001335 0.000287 -0.002932 0.018813 12 H -0.000132 0.000085 0.000284 -0.000045 0.001335 -0.003131 13 H -0.000037 -0.000047 -0.000470 0.000023 -0.000290 0.000277 14 H 0.000903 0.000307 -0.001136 0.000186 -0.002106 0.005112 15 C -0.000638 0.000227 -0.001366 0.002104 -0.020064 0.016751 16 H -0.000688 -0.000086 -0.000216 0.000162 -0.006679 0.003595 17 H 0.000696 -0.000048 0.000221 -0.000314 0.004076 -0.003833 18 H -0.000073 0.000205 -0.000120 0.000427 -0.003011 0.002763 19 O -0.007659 -0.000355 0.000611 0.000930 0.001136 -0.031581 20 O 0.011423 0.000040 -0.004170 0.000571 -0.019654 0.071705 21 O -0.000105 -0.000075 -0.000657 0.000109 -0.000649 0.003252 22 H 0.000223 0.000040 0.000124 -0.000021 0.001080 0.004872 7 8 9 10 11 12 1 C -0.001043 0.000810 -0.008963 -0.001662 0.002020 -0.000132 2 H -0.000023 -0.000189 0.000778 0.000129 0.000372 0.000085 3 H -0.000029 0.001137 0.012413 -0.000749 -0.001335 0.000284 4 H 0.000047 -0.000014 -0.003452 -0.000010 0.000287 -0.000045 5 C -0.000391 0.004274 0.059303 -0.002016 -0.002932 0.001335 6 C -0.001414 -0.004775 -0.180779 -0.000356 0.018813 -0.003131 7 H -0.007661 0.003166 0.013460 -0.002548 -0.001712 0.000472 8 H 0.003166 0.015342 -0.001209 0.001099 0.000642 0.001261 9 C 0.013460 -0.001209 0.888101 0.034054 -0.032944 0.003065 10 H -0.002548 0.001099 0.034054 -0.071871 0.006979 -0.002111 11 C -0.001712 0.000642 -0.032944 0.006979 -0.011454 0.004431 12 H 0.000472 0.001261 0.003065 -0.002111 0.004431 0.008158 13 H -0.000445 0.000068 -0.014275 0.001819 0.005549 -0.000958 14 H 0.000057 -0.001691 -0.005360 0.001695 -0.003686 -0.000070 15 C -0.004706 -0.000879 -0.010968 -0.001036 -0.000090 -0.000295 16 H -0.000960 -0.000223 -0.002540 0.000234 0.000173 -0.000037 17 H 0.000073 -0.000147 0.000922 -0.000143 0.000047 0.000002 18 H 0.000061 -0.000004 -0.000882 -0.000073 -0.000082 -0.000018 19 O -0.000099 0.000759 0.058547 0.003385 -0.003703 0.000092 20 O 0.002511 -0.001717 -0.198839 -0.051997 0.011754 -0.000145 21 O -0.002280 0.001320 -0.068653 0.000327 0.008974 0.000789 22 H 0.000729 -0.000375 -0.002224 0.000835 -0.000402 0.000140 13 14 15 16 17 18 1 C -0.000037 0.000903 -0.000638 -0.000688 0.000696 -0.000073 2 H -0.000047 0.000307 0.000227 -0.000086 -0.000048 0.000205 3 H -0.000470 -0.001136 -0.001366 -0.000216 0.000221 -0.000120 4 H 0.000023 0.000186 0.002104 0.000162 -0.000314 0.000427 5 C -0.000290 -0.002106 -0.020064 -0.006679 0.004076 -0.003011 6 C 0.000277 0.005112 0.016751 0.003595 -0.003833 0.002763 7 H -0.000445 0.000057 -0.004706 -0.000960 0.000073 0.000061 8 H 0.000068 -0.001691 -0.000879 -0.000223 -0.000147 -0.000004 9 C -0.014275 -0.005360 -0.010968 -0.002540 0.000922 -0.000882 10 H 0.001819 0.001695 -0.001036 0.000234 -0.000143 -0.000073 11 C 0.005549 -0.003686 -0.000090 0.000173 0.000047 -0.000082 12 H -0.000958 -0.000070 -0.000295 -0.000037 0.000002 -0.000018 13 H 0.005892 0.000140 0.000037 0.000021 -0.000001 -0.000003 14 H 0.000140 0.001859 0.000063 0.000056 0.000000 -0.000031 15 C 0.000037 0.000063 0.006607 0.003380 -0.001319 -0.000692 16 H 0.000021 0.000056 0.003380 0.000611 -0.000300 0.000625 17 H -0.000001 0.000000 -0.001319 -0.000300 0.001196 -0.000967 18 H -0.000003 -0.000031 -0.000692 0.000625 -0.000967 -0.000236 19 O -0.000717 -0.000397 -0.000352 -0.000110 -0.000119 0.001269 20 O 0.002698 0.001831 0.009982 0.001405 -0.000561 0.000427 21 O 0.000685 0.000556 0.000047 0.000047 -0.000057 0.000011 22 H 0.000255 0.000008 -0.000101 -0.000014 0.000034 0.000006 19 20 21 22 1 C -0.007659 0.011423 -0.000105 0.000223 2 H -0.000355 0.000040 -0.000075 0.000040 3 H 0.000611 -0.004170 -0.000657 0.000124 4 H 0.000930 0.000571 0.000109 -0.000021 5 C 0.001136 -0.019654 -0.000649 0.001080 6 C -0.031581 0.071705 0.003252 0.004872 7 H -0.000099 0.002511 -0.002280 0.000729 8 H 0.000759 -0.001717 0.001320 -0.000375 9 C 0.058547 -0.198839 -0.068653 -0.002224 10 H 0.003385 -0.051997 0.000327 0.000835 11 C -0.003703 0.011754 0.008974 -0.000402 12 H 0.000092 -0.000145 0.000789 0.000140 13 H -0.000717 0.002698 0.000685 0.000255 14 H -0.000397 0.001831 0.000556 0.000008 15 C -0.000352 0.009982 0.000047 -0.000101 16 H -0.000110 0.001405 0.000047 -0.000014 17 H -0.000119 -0.000561 -0.000057 0.000034 18 H 0.001269 0.000427 0.000011 0.000006 19 O 0.064290 -0.037569 -0.005473 0.000834 20 O -0.037569 0.562683 0.017633 -0.002309 21 O -0.005473 0.017633 0.132641 0.008279 22 H 0.000834 -0.002309 0.008279 -0.013429 Mulliken charges and spin densities: 1 2 1 C -1.304488 -0.001248 2 H 0.261716 -0.000466 3 H 0.365089 0.002030 4 H 0.230914 0.000008 5 C 2.221721 0.035678 6 C -0.952024 -0.031794 7 H 0.180145 -0.002735 8 H 0.391433 0.018653 9 C 0.976768 0.539557 10 H 0.375239 -0.084016 11 C -1.044959 0.001702 12 H 0.230118 0.013173 13 H 0.221678 0.000222 14 H 0.351805 -0.001705 15 C -1.489776 -0.003307 16 H 0.281289 -0.001545 17 H 0.279422 -0.000540 18 H 0.274886 -0.000397 19 O -0.645064 0.043720 20 O -0.590107 0.377703 21 O -0.832893 0.096722 22 H 0.217089 -0.001416 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.446769 0.000324 5 C 2.221721 0.035678 6 C -0.380446 -0.015875 9 C 0.976768 0.539557 11 C -0.241358 0.013392 15 C -0.654180 -0.005789 19 O -0.645064 0.043720 20 O -0.214869 0.293687 21 O -0.615804 0.095306 APT charges: 1 1 C -2.107467 2 H 0.676273 3 H 0.420180 4 H 0.784322 5 C 1.681544 6 C -1.474640 7 H 0.491023 8 H 0.701862 9 C 0.885641 10 H 0.538882 11 C -2.325466 12 H 0.778114 13 H 0.775944 14 H 0.398781 15 C -2.789915 16 H 0.550231 17 H 0.664907 18 H 0.825307 19 O -0.483925 20 O -0.578926 21 O -1.053342 22 H 0.640670 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.226692 5 C 1.681544 6 C -0.281756 9 C 0.885641 11 C -0.372627 15 C -0.749469 19 O -0.483925 20 O -0.040044 21 O -0.412672 Electronic spatial extent (au): = 1310.8821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3382 Y= 0.1729 Z= -3.3460 Tot= 3.3675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3548 YY= -52.4934 ZZ= -61.3363 XY= -1.1658 XZ= -2.3247 YZ= -0.1993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2933 YY= 4.5681 ZZ= -4.2748 XY= -1.1658 XZ= -2.3247 YZ= -0.1993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7424 YYY= -16.9565 ZZZ= -3.7894 XYY= -5.8092 XXY= 7.5084 XXZ= 3.3874 XZZ= -3.8101 YZZ= -0.5459 YYZ= 3.9488 XYZ= 2.6155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1017.4793 YYYY= -338.1642 ZZZZ= -351.3213 XXXY= -17.9790 XXXZ= 4.8193 YYYX= 21.8066 YYYZ= -2.4770 ZZZX= 0.3674 ZZZY= -4.0939 XXYY= -227.0898 XXZZ= -220.4751 YYZZ= -119.7258 XXYZ= 0.4577 YYXZ= -3.5218 ZZXY= 3.3565 N-N= 5.132152325511D+02 E-N=-2.106455247703D+03 KE= 4.589609291041D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.780 -0.754 95.362 5.548 2.410 103.351 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00077 -0.86953 -0.31027 -0.29004 2 H(1) -0.00009 -0.40765 -0.14546 -0.13598 3 H(1) -0.00004 -0.19843 -0.07081 -0.06619 4 H(1) 0.00018 0.79507 0.28370 0.26521 5 C(13) -0.00013 -0.15008 -0.05355 -0.05006 6 C(13) 0.02166 24.34950 8.68851 8.12212 7 H(1) 0.00046 2.05892 0.73467 0.68678 8 H(1) 0.01084 48.45150 17.28870 16.16168 9 C(13) 0.09395 105.61302 37.68535 35.22871 10 H(1) -0.01537 -68.70157 -24.51443 -22.91638 11 C(13) 0.00124 1.39145 0.49650 0.46414 12 H(1) 0.01231 55.00591 19.62748 18.34800 13 H(1) 0.00265 11.83460 4.22288 3.94760 14 H(1) 0.00094 4.21917 1.50550 1.40736 15 C(13) -0.00194 -2.18357 -0.77915 -0.72836 16 H(1) -0.00001 -0.04567 -0.01630 -0.01524 17 H(1) -0.00019 -0.84276 -0.30072 -0.28111 18 H(1) -0.00008 -0.37162 -0.13260 -0.12396 19 O(17) 0.01430 -8.66972 -3.09357 -2.89191 20 O(17) 0.04401 -26.67922 -9.51981 -8.89923 21 O(17) 0.00898 -5.44631 -1.94338 -1.81669 22 H(1) -0.00052 -2.31050 -0.82444 -0.77070 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000161 0.001501 -0.001662 2 Atom 0.000533 -0.000502 -0.000032 3 Atom -0.001677 0.003823 -0.002146 4 Atom 0.002433 -0.000683 -0.001749 5 Atom 0.013712 -0.022050 0.008338 6 Atom -0.006871 -0.022101 0.028972 7 Atom -0.002009 0.000237 0.001773 8 Atom -0.002369 -0.003243 0.005613 9 Atom -0.245661 -0.322252 0.567913 10 Atom 0.015219 -0.105137 0.089919 11 Atom 0.001090 0.003284 -0.004374 12 Atom -0.000704 -0.000494 0.001197 13 Atom 0.006617 -0.000045 -0.006572 14 Atom -0.006823 0.010822 -0.003998 15 Atom 0.001577 -0.002177 0.000600 16 Atom 0.001373 -0.000719 -0.000654 17 Atom 0.001621 -0.001796 0.000176 18 Atom 0.002783 -0.001919 -0.000864 19 Atom 0.172973 -0.144141 -0.028831 20 Atom 0.462992 -0.780170 0.317178 21 Atom -0.214064 -0.195873 0.409937 22 Atom -0.010675 0.023855 -0.013181 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005214 -0.002655 -0.003075 2 Atom 0.002545 -0.001775 -0.001757 3 Atom 0.005477 -0.000920 -0.003909 4 Atom 0.003409 -0.001466 -0.001280 5 Atom 0.001947 0.017006 0.003090 6 Atom -0.001667 -0.016219 0.009376 7 Atom -0.005126 -0.005092 0.006193 8 Atom -0.000118 -0.005697 -0.002654 9 Atom 0.033404 0.286236 0.121362 10 Atom 0.021274 0.150813 0.034799 11 Atom -0.016415 0.012165 -0.013371 12 Atom -0.004237 0.005557 -0.003366 13 Atom -0.009655 -0.000255 0.001388 14 Atom -0.002973 0.001902 -0.005219 15 Atom -0.000895 -0.001903 0.001000 16 Atom -0.002521 -0.001623 0.001591 17 Atom -0.000626 -0.002106 0.000498 18 Atom -0.000836 -0.001790 0.000280 19 Atom 0.131709 0.202860 0.032059 20 Atom 0.326150 1.259849 0.328836 21 Atom 0.049826 0.205583 0.218458 22 Atom -0.011592 0.003672 0.000897 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -0.594 -0.212 -0.198 0.7424 -0.6692 -0.0313 1 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 0.2850 0.2732 0.9188 Bcc 0.0078 1.050 0.375 0.350 0.6063 0.6910 -0.3936 Baa -0.0026 -1.399 -0.499 -0.466 -0.5611 0.8110 0.1657 2 H(1) Bbb -0.0015 -0.793 -0.283 -0.265 0.5102 0.1812 0.8407 Bcc 0.0041 2.192 0.782 0.731 0.6518 0.5562 -0.5155 Baa -0.0057 -3.049 -1.088 -1.017 0.6778 -0.5763 -0.4566 3 H(1) Bbb -0.0029 -1.524 -0.544 -0.508 0.5679 0.0159 0.8229 Bcc 0.0086 4.573 1.632 1.525 0.4670 0.8171 -0.3381 Baa -0.0030 -1.591 -0.568 -0.531 -0.4273 0.8314 0.3552 4 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.4112 -0.1711 0.8953 Bcc 0.0052 2.753 0.982 0.918 0.8052 0.5286 -0.2688 Baa -0.0224 -3.001 -1.071 -1.001 -0.0088 0.9954 -0.0953 5 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 -0.6533 0.0664 0.7542 Bcc 0.0285 3.822 1.364 1.275 0.7571 0.0689 0.6497 Baa -0.0239 -3.205 -1.144 -1.069 -0.0980 0.9743 -0.2029 6 C(13) Bbb -0.0128 -1.721 -0.614 -0.574 0.9317 0.1614 0.3253 Bcc 0.0367 4.926 1.758 1.643 -0.3497 0.1572 0.9236 Baa -0.0061 -3.275 -1.169 -1.092 0.8002 0.5978 0.0470 7 H(1) Bbb -0.0051 -2.695 -0.961 -0.899 0.3598 -0.5414 0.7599 Bcc 0.0112 5.970 2.130 1.991 -0.4798 0.5912 0.6483 Baa -0.0061 -3.231 -1.153 -1.078 0.7430 0.4757 0.4709 8 H(1) Bbb -0.0030 -1.578 -0.563 -0.526 -0.5060 0.8597 -0.0701 Bcc 0.0090 4.809 1.716 1.604 -0.4382 -0.1862 0.8794 Baa -0.3420 -45.898 -16.377 -15.310 0.5771 0.7659 -0.2837 9 C(13) Bbb -0.3324 -44.600 -15.915 -14.877 0.7601 -0.6307 -0.1566 Bcc 0.6744 90.498 32.292 30.187 0.2989 0.1252 0.9460 Baa -0.1125 -60.037 -21.423 -20.026 0.2703 0.8949 -0.3552 10 H(1) Bbb -0.1006 -53.661 -19.148 -17.899 0.7450 -0.4281 -0.5116 Bcc 0.2131 113.699 40.570 37.926 0.6099 0.1263 0.7824 Baa -0.0145 -1.946 -0.694 -0.649 0.2600 0.7221 0.6411 11 C(13) Bbb -0.0141 -1.887 -0.673 -0.629 0.7591 0.2575 -0.5979 Bcc 0.0286 3.832 1.367 1.278 -0.5968 0.6421 -0.4812 Baa -0.0058 -3.088 -1.102 -1.030 0.8086 0.3434 -0.4778 12 H(1) Bbb -0.0031 -1.663 -0.594 -0.555 0.0165 0.7986 0.6017 Bcc 0.0089 4.751 1.695 1.585 0.5882 -0.4944 0.6400 Baa -0.0078 -4.145 -1.479 -1.382 -0.4155 -0.6363 0.6500 13 H(1) Bbb -0.0058 -3.086 -1.101 -1.029 0.4102 0.5068 0.7583 Bcc 0.0136 7.230 2.580 2.412 0.8118 -0.5817 -0.0504 Baa -0.0078 -4.156 -1.483 -1.386 0.9084 0.0281 -0.4172 14 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.3823 0.3482 0.8559 Bcc 0.0131 6.968 2.487 2.324 -0.1693 0.9370 -0.3055 Baa -0.0025 -0.339 -0.121 -0.113 0.0935 0.9634 -0.2513 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.6427 0.1344 0.7543 Bcc 0.0034 0.452 0.161 0.151 0.7604 -0.2320 -0.6066 Baa -0.0026 -1.373 -0.490 -0.458 0.3853 0.8438 -0.3735 16 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 0.5559 0.1109 0.8238 Bcc 0.0041 2.193 0.782 0.731 0.7366 -0.5251 -0.4263 Baa -0.0019 -1.027 -0.367 -0.343 0.0869 0.9854 -0.1464 17 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 0.5897 0.0675 0.8048 Bcc 0.0033 1.734 0.619 0.579 0.8030 -0.1563 -0.5752 Baa -0.0021 -1.101 -0.393 -0.367 0.1882 0.9808 0.0516 18 H(1) Bbb -0.0016 -0.848 -0.303 -0.283 0.3570 -0.1173 0.9267 Bcc 0.0037 1.949 0.696 0.650 0.9149 -0.1559 -0.3722 Baa -0.2092 15.139 5.402 5.050 -0.4824 0.7770 0.4044 19 O(17) Bbb -0.1244 9.003 3.213 3.003 -0.2738 -0.5723 0.7730 Bcc 0.3337 -24.143 -8.615 -8.053 0.8321 0.2622 0.4888 Baa -0.8840 63.963 22.824 21.336 -0.4529 -0.6167 0.6439 20 O(17) Bbb -0.8532 61.737 22.029 20.593 -0.5332 0.7661 0.3588 Bcc 1.7372 -125.700 -44.853 -41.929 0.7145 0.1809 0.6758 Baa -0.2853 20.646 7.367 6.887 0.7512 0.5329 -0.3896 21 O(17) Bbb -0.2542 18.396 6.564 6.136 -0.6025 0.7946 -0.0748 Bcc 0.5396 -39.043 -13.931 -13.023 0.2696 0.2909 0.9180 Baa -0.0175 -9.338 -3.332 -3.115 0.7213 0.2164 -0.6579 22 H(1) Bbb -0.0099 -5.274 -1.882 -1.759 0.6281 0.1958 0.7531 Bcc 0.0274 14.612 5.214 4.874 -0.2918 0.9565 -0.0053 --------------------------------------------------------------------------------- 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 -0.000327900 -0.001130353 -0.000474405 2 1 -0.000773945 -0.001777746 0.003347502 3 1 0.001822547 -0.002517911 -0.001352831 4 1 -0.003096982 -0.001138415 -0.002014529 5 6 -0.001887624 -0.002549134 0.006002972 6 6 0.001201123 0.001171992 0.000960091 7 1 -0.000217258 0.003491574 0.001669229 8 1 -0.000137137 -0.001630015 0.003707892 9 6 -0.004615944 -0.006342602 -0.005299672 10 1 0.009087954 0.001670311 0.007268253 11 6 0.000614551 0.000074230 0.000319360 12 1 0.002302259 -0.000240078 0.003796868 13 1 0.003264972 -0.000817451 -0.002298050 14 1 -0.001256007 -0.003417977 0.000172612 15 6 -0.000947016 0.000686549 -0.000100661 16 1 -0.000008441 0.003856934 -0.000119975 17 1 -0.000891939 -0.000408231 0.003709100 18 1 -0.003556990 -0.000360825 -0.001502895 19 8 -0.009502941 0.011810537 -0.001504395 20 8 0.002284481 -0.009596713 -0.015573584 21 8 0.012194871 -0.001268817 0.002149260 22 1 -0.005552634 0.010434139 -0.002862141 ------------------------------------------------------------------- Cartesian Forces: Max 0.015573584 RMS 0.004477323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015449794 RMS 0.003245237 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06477 0.00004 0.00168 0.00192 0.00228 Eigenvalues --- 0.00268 0.00562 0.01595 0.02748 0.03150 Eigenvalues --- 0.03377 0.03624 0.03909 0.04328 0.04356 Eigenvalues --- 0.04362 0.04420 0.04488 0.04590 0.05118 Eigenvalues --- 0.06252 0.06823 0.07509 0.08990 0.09835 Eigenvalues --- 0.11120 0.11999 0.12042 0.12268 0.12355 Eigenvalues --- 0.13549 0.14195 0.14316 0.14757 0.14906 Eigenvalues --- 0.15728 0.15925 0.17438 0.18194 0.21384 Eigenvalues --- 0.22723 0.23618 0.24877 0.27449 0.27877 Eigenvalues --- 0.29097 0.31164 0.32072 0.32177 0.32665 Eigenvalues --- 0.32950 0.33086 0.33154 0.33369 0.33412 Eigenvalues --- 0.33731 0.33811 0.34210 0.37963 0.49618 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71428 -0.65047 -0.12878 0.07368 -0.07155 A19 D33 D36 D45 D39 1 0.06512 -0.06015 -0.05412 -0.05278 -0.05118 RFO step: Lambda0=8.395978011D-04 Lambda=-3.81176362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04133884 RMS(Int)= 0.00037027 Iteration 2 RMS(Cart)= 0.00051126 RMS(Int)= 0.00004816 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07191 -0.00382 0.00000 -0.01171 -0.01171 2.06019 R2 2.06371 -0.00325 0.00000 -0.00986 -0.00986 2.05386 R3 2.06942 -0.00383 0.00000 -0.01094 -0.01094 2.05848 R4 2.89573 -0.00692 0.00000 -0.01813 -0.01813 2.87761 R5 2.94866 -0.00780 0.00000 -0.02525 -0.02528 2.92338 R6 2.89120 -0.00685 0.00000 -0.02083 -0.02083 2.87037 R7 2.73948 -0.00974 0.00000 -0.03183 -0.03183 2.70765 R8 2.07294 -0.00381 0.00000 -0.01097 -0.01097 2.06197 R9 2.07742 -0.00400 0.00000 -0.01213 -0.01213 2.06529 R10 2.90215 -0.00892 0.00000 -0.02135 -0.02131 2.88085 R11 2.54015 -0.00079 0.00000 -0.09651 -0.09647 2.44368 R12 2.85436 -0.00671 0.00000 -0.01417 -0.01417 2.84019 R13 2.63717 -0.01133 0.00000 -0.02166 -0.02166 2.61551 R14 2.29472 -0.01218 0.00000 0.05098 0.05100 2.34571 R15 2.07925 -0.00436 0.00000 -0.01345 -0.01345 2.06580 R16 2.06835 -0.00403 0.00000 -0.01171 -0.01171 2.05664 R17 2.06776 -0.00354 0.00000 -0.01043 -0.01043 2.05733 R18 2.07011 -0.00379 0.00000 -0.01101 -0.01101 2.05910 R19 2.07094 -0.00379 0.00000 -0.01150 -0.01150 2.05944 R20 2.06889 -0.00382 0.00000 -0.01084 -0.01084 2.05805 R21 2.69035 -0.01545 0.00000 -0.07392 -0.07399 2.61635 R22 1.83665 -0.01209 0.00000 -0.02487 -0.02487 1.81178 A1 1.89719 0.00075 0.00000 0.00178 0.00176 1.89895 A2 1.89418 0.00056 0.00000 0.00263 0.00263 1.89681 A3 1.91737 -0.00058 0.00000 -0.00509 -0.00510 1.91227 A4 1.88212 0.00082 0.00000 0.00382 0.00382 1.88594 A5 1.95535 -0.00110 0.00000 -0.00361 -0.00362 1.95173 A6 1.91631 -0.00036 0.00000 0.00084 0.00084 1.91715 A7 1.97323 -0.00098 0.00000 -0.01032 -0.01030 1.96293 A8 1.93720 0.00100 0.00000 0.00017 0.00008 1.93728 A9 1.94226 -0.00040 0.00000 0.00436 0.00439 1.94665 A10 1.93114 -0.00069 0.00000 -0.00127 -0.00127 1.92987 A11 1.86140 0.00138 0.00000 -0.00055 -0.00062 1.86078 A12 1.81047 -0.00025 0.00000 0.00933 0.00932 1.81979 A13 1.88363 0.00079 0.00000 0.00353 0.00349 1.88711 A14 1.90103 0.00055 0.00000 -0.00126 -0.00123 1.89980 A15 2.00308 -0.00205 0.00000 -0.01138 -0.01141 1.99167 A16 1.86464 0.00004 0.00000 0.00522 0.00521 1.86985 A17 1.89152 0.00045 0.00000 0.00466 0.00471 1.89622 A18 1.91481 0.00035 0.00000 0.00048 0.00040 1.91522 A19 1.72263 -0.00052 0.00000 0.00833 0.00820 1.73083 A20 2.06078 -0.00071 0.00000 -0.01666 -0.01664 2.04413 A21 2.00756 0.00016 0.00000 0.00097 0.00088 2.00844 A22 1.87233 0.00007 0.00000 -0.01312 -0.01323 1.85911 A23 1.86888 -0.00020 0.00000 0.01453 0.01458 1.88346 A24 1.90780 0.00103 0.00000 0.00786 0.00788 1.91568 A25 2.70827 -0.00056 0.00000 -0.01102 -0.01103 2.69724 A26 1.92518 -0.00092 0.00000 -0.00383 -0.00384 1.92134 A27 1.93180 -0.00037 0.00000 -0.00046 -0.00047 1.93134 A28 1.93353 -0.00100 0.00000 -0.00757 -0.00759 1.92594 A29 1.88503 0.00082 0.00000 0.00628 0.00628 1.89131 A30 1.88877 0.00085 0.00000 0.00339 0.00336 1.89213 A31 1.89823 0.00072 0.00000 0.00271 0.00270 1.90093 A32 1.93399 -0.00073 0.00000 -0.00420 -0.00420 1.92979 A33 1.92273 -0.00058 0.00000 -0.00324 -0.00325 1.91948 A34 1.92878 -0.00062 0.00000 -0.00134 -0.00134 1.92744 A35 1.89217 0.00065 0.00000 0.00268 0.00267 1.89484 A36 1.89239 0.00075 0.00000 0.00383 0.00383 1.89622 A37 1.89273 0.00061 0.00000 0.00259 0.00259 1.89532 A38 1.90652 0.00049 0.00000 0.00659 0.00647 1.91300 A39 1.72780 0.00132 0.00000 0.00982 0.00974 1.73754 A40 1.91300 -0.00243 0.00000 -0.00481 -0.00481 1.90819 D1 -1.13060 0.00062 0.00000 -0.00143 -0.00148 -1.13207 D2 1.05133 -0.00025 0.00000 -0.01091 -0.01090 1.04043 D3 3.05817 -0.00019 0.00000 0.00333 0.00335 3.06152 D4 0.97995 0.00043 0.00000 -0.00508 -0.00511 0.97484 D5 -3.12131 -0.00044 0.00000 -0.01455 -0.01454 -3.13585 D6 -1.11447 -0.00038 0.00000 -0.00032 -0.00029 -1.11476 D7 3.07075 0.00051 0.00000 -0.00204 -0.00208 3.06867 D8 -1.03051 -0.00036 0.00000 -0.01152 -0.01151 -1.04201 D9 0.97633 -0.00030 0.00000 0.00272 0.00274 0.97908 D10 2.77718 0.00041 0.00000 0.02003 0.02005 2.79723 D11 0.75893 -0.00035 0.00000 0.01265 0.01268 0.77160 D12 -1.39521 0.00023 0.00000 0.02115 0.02115 -1.37406 D13 0.59197 0.00037 0.00000 0.02867 0.02868 0.62065 D14 -1.42628 -0.00039 0.00000 0.02129 0.02130 -1.40498 D15 2.70277 0.00019 0.00000 0.02978 0.02977 2.73254 D16 -1.36588 0.00026 0.00000 0.01864 0.01870 -1.34719 D17 2.89905 -0.00050 0.00000 0.01126 0.01132 2.91037 D18 0.74491 0.00008 0.00000 0.01976 0.01980 0.76471 D19 3.01757 0.00033 0.00000 0.00605 0.00606 3.02364 D20 -1.17175 0.00029 0.00000 0.00459 0.00460 -1.16714 D21 0.91947 0.00028 0.00000 0.00487 0.00489 0.92436 D22 -1.06018 -0.00072 0.00000 -0.00828 -0.00825 -1.06844 D23 1.03368 -0.00075 0.00000 -0.00974 -0.00971 1.02397 D24 3.12490 -0.00077 0.00000 -0.00946 -0.00943 3.11547 D25 0.93009 0.00044 0.00000 -0.00460 -0.00464 0.92545 D26 3.02396 0.00041 0.00000 -0.00606 -0.00610 3.01785 D27 -1.16801 0.00039 0.00000 -0.00577 -0.00582 -1.17383 D28 0.95703 -0.00155 0.00000 -0.01661 -0.01660 0.94042 D29 -1.20240 -0.00101 0.00000 -0.00616 -0.00613 -1.20854 D30 3.04105 -0.00071 0.00000 -0.00878 -0.00874 3.03231 D31 -0.16482 -0.00032 0.00000 -0.02240 -0.02224 -0.18706 D32 1.84176 -0.00087 0.00000 -0.03970 -0.03967 1.80210 D33 -2.14638 0.00015 0.00000 -0.04447 -0.04439 -2.19077 D34 1.94164 -0.00032 0.00000 -0.02197 -0.02188 1.91977 D35 -2.33496 -0.00087 0.00000 -0.03927 -0.03930 -2.37426 D36 -0.03992 0.00015 0.00000 -0.04403 -0.04402 -0.08395 D37 -2.31158 0.00017 0.00000 -0.01284 -0.01274 -2.32432 D38 -0.30500 -0.00038 0.00000 -0.03014 -0.03016 -0.33516 D39 1.99004 0.00065 0.00000 -0.03490 -0.03489 1.95516 D40 -0.01773 -0.00022 0.00000 -0.00375 -0.00373 -0.02146 D41 -2.16631 0.00079 0.00000 0.01597 0.01603 -2.15028 D42 2.07054 -0.00034 0.00000 0.00609 0.00625 2.07679 D43 1.17082 0.00042 0.00000 0.00091 0.00085 1.17166 D44 -3.02723 0.00062 0.00000 0.00597 0.00590 -3.02133 D45 -0.92009 0.00060 0.00000 0.00404 0.00397 -0.91612 D46 3.09429 -0.00056 0.00000 -0.00642 -0.00636 3.08793 D47 -1.10376 -0.00036 0.00000 -0.00136 -0.00130 -1.10506 D48 1.00338 -0.00037 0.00000 -0.00329 -0.00323 1.00014 D49 -1.16821 -0.00022 0.00000 0.00765 0.00767 -1.16054 D50 0.91693 -0.00003 0.00000 0.01271 0.01272 0.92965 D51 3.02406 -0.00004 0.00000 0.01079 0.01079 3.03485 D52 0.77722 -0.00034 0.00000 0.01086 0.01088 0.78810 D53 -1.11724 0.00033 0.00000 -0.00829 -0.00828 -1.12552 D54 -3.14014 -0.00017 0.00000 -0.00469 -0.00472 3.13833 D55 -0.38854 0.00042 0.00000 0.02259 0.02270 -0.36583 D56 0.95342 -0.00011 0.00000 -0.01280 -0.01296 0.94046 Item Value Threshold Converged? Maximum Force 0.015450 0.000450 NO RMS Force 0.003245 0.000300 NO Maximum Displacement 0.179849 0.001800 NO RMS Displacement 0.041395 0.001200 NO Predicted change in Energy=-1.536365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453498 1.479227 -0.204507 2 1 0 1.631219 1.817251 -1.225638 3 1 0 0.630121 2.051010 0.215451 4 1 0 2.343380 1.682215 0.390034 5 6 0 1.162345 -0.015443 -0.205521 6 6 0 -0.149903 -0.361625 -0.948038 7 1 0 -0.118939 -1.418622 -1.217124 8 1 0 -0.188554 0.207029 -1.880550 9 6 0 -1.412844 -0.102596 -0.134454 10 1 0 -0.873103 0.114168 1.020493 11 6 0 -2.205750 1.128379 -0.473415 12 1 0 -2.645537 1.029222 -1.469298 13 1 0 -3.010885 1.276041 0.243811 14 1 0 -1.562389 2.006617 -0.467540 15 6 0 2.327425 -0.796518 -0.788335 16 1 0 2.163716 -1.868037 -0.677285 17 1 0 2.434224 -0.569892 -1.848957 18 1 0 3.254279 -0.531530 -0.281576 19 8 0 1.026256 -0.525664 1.126449 20 8 0 0.077583 0.213483 1.812423 21 8 0 -2.263274 -1.187466 -0.010080 22 1 0 -1.751112 -1.969407 0.203160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090208 0.000000 3 H 1.086853 1.770192 0.000000 4 H 1.089299 1.770820 1.761177 0.000000 5 C 1.522764 2.149244 2.175019 2.152108 0.000000 6 C 2.551954 2.827890 2.789794 3.490584 1.546987 7 H 3.448982 3.678859 3.827755 4.273307 2.152659 8 H 2.669071 2.516605 2.909247 3.707076 2.163364 9 C 3.274597 3.760693 2.989005 4.191640 2.577642 10 H 2.962614 3.770574 2.580529 3.633457 2.379697 11 C 3.685851 3.970229 3.060710 4.663352 3.567093 12 H 4.313268 4.355572 3.822612 5.364029 4.145892 13 H 4.491434 4.899114 3.722674 5.371639 4.391545 14 H 3.072930 3.287812 2.296856 4.011944 3.403168 15 C 2.506715 2.740023 3.463646 2.744617 1.518935 16 H 3.454288 3.763721 4.302072 3.711568 2.158104 17 H 2.804448 2.594570 3.792848 3.176998 2.150807 18 H 2.700351 3.007050 3.715206 2.486255 2.155996 19 O 2.444088 3.374543 2.761537 2.674294 1.432825 20 O 2.750137 3.770367 2.496421 3.051917 2.302436 21 O 4.578586 5.066852 4.348600 5.442097 3.625838 22 H 4.725335 5.274505 4.672705 5.489456 3.531745 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.092905 1.757191 0.000000 9 C 1.524478 2.139693 2.154902 0.000000 10 H 2.150467 2.815162 2.982161 1.293139 0.000000 11 C 2.582999 3.375662 2.626404 1.502962 2.244177 12 H 2.904196 3.526929 2.623337 2.140643 3.190283 13 H 3.505377 4.214129 3.690698 2.144169 2.554074 14 H 2.799029 3.791792 2.668809 2.140581 2.504141 15 C 2.520277 2.560385 2.920649 3.859883 3.787426 16 H 2.774062 2.388287 3.359601 4.025323 4.004230 17 H 2.744584 2.763729 2.735610 4.237666 4.431714 18 H 3.472966 3.611202 3.867206 4.689100 4.375796 19 O 2.390346 2.757024 3.324852 2.778142 2.007032 20 O 2.828894 3.446816 3.702556 2.472167 1.241298 21 O 2.455221 2.471550 3.122137 1.384068 2.165388 22 H 2.544422 2.232612 3.394158 1.927016 2.404208 11 12 13 14 15 11 C 0.000000 12 H 1.093173 0.000000 13 H 1.088329 1.768938 0.000000 14 H 1.088692 1.769754 1.771412 0.000000 15 C 4.934985 5.341104 5.818795 4.805323 0.000000 16 H 5.302104 5.670124 6.124552 5.379665 1.089627 17 H 5.128898 5.339033 6.118525 4.951729 1.089809 18 H 5.709992 6.217270 6.541836 5.447665 1.089073 19 O 3.967529 4.757902 4.508181 3.956555 2.330837 20 O 3.357931 4.341717 3.623287 3.332127 3.584109 21 O 2.362441 2.681259 2.586938 3.301920 4.672584 22 H 3.203237 3.548082 3.481610 4.036610 4.358119 16 17 18 19 20 16 H 0.000000 17 H 1.769512 0.000000 18 H 1.769792 1.769363 0.000000 19 O 2.519769 3.292016 2.635650 0.000000 20 O 3.857891 4.424153 3.877018 1.384514 0.000000 21 O 4.528419 5.082258 5.563034 3.542695 3.280822 22 H 4.013893 4.866915 5.230334 3.263531 3.270912 21 22 21 O 0.000000 22 H 0.958755 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453340 1.492546 -0.080202 2 1 0 1.632059 1.912914 -1.070103 3 1 0 0.629922 2.028516 0.384524 4 1 0 2.342849 1.645669 0.529634 5 6 0 1.161412 0.003145 -0.203776 6 6 0 -0.150418 -0.280334 -0.973133 7 1 0 -0.119786 -1.311776 -1.327810 8 1 0 -0.188023 0.362762 -1.856000 9 6 0 -1.413878 -0.088030 -0.142037 10 1 0 -0.874954 0.033157 1.027187 11 6 0 -2.205872 1.167021 -0.379704 12 1 0 -2.644909 1.149968 -1.380695 13 1 0 -3.011506 1.255951 0.346590 14 1 0 -1.562060 2.041456 -0.301474 15 6 0 2.326555 -0.728284 -0.847683 16 1 0 2.162200 -1.805202 -0.824835 17 1 0 2.434324 -0.415667 -1.886114 18 1 0 3.253138 -0.506206 -0.320230 19 8 0 1.023987 -0.614308 1.081858 20 8 0 0.075146 0.066763 1.825311 21 8 0 -2.264971 -1.178944 -0.107525 22 1 0 -1.753387 -1.976013 0.041385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3562169 1.1327971 1.1233946 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.5456324836 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.5304653841 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 -0.042555 0.000028 0.000722 Ang= -4.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013941020 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003573 0.000155622 0.000150805 2 1 0.000010417 -0.000021193 0.000000972 3 1 0.000252571 -0.000037601 0.000048534 4 1 0.000027723 -0.000000974 0.000022153 5 6 0.000250543 0.000206271 -0.000472112 6 6 -0.000100549 0.000109683 -0.000348214 7 1 0.000037691 -0.000113702 0.000270791 8 1 0.000049023 -0.000206711 -0.000155808 9 6 -0.000126173 0.000325008 -0.000436758 10 1 0.000042534 -0.000112182 0.000436210 11 6 -0.000016038 0.000118355 -0.000081200 12 1 -0.000052299 0.000035125 -0.000057305 13 1 -0.000004129 0.000016992 0.000038994 14 1 -0.000295043 -0.000023059 -0.000099562 15 6 0.000130298 0.000049008 -0.000165705 16 1 -0.000005215 -0.000020055 0.000009111 17 1 -0.000017426 -0.000014815 -0.000000223 18 1 0.000033967 0.000018156 -0.000004640 19 8 0.000695571 -0.000903793 -0.000342300 20 8 -0.000416175 0.000881355 0.001381024 21 8 -0.000703780 -0.000094966 -0.000310498 22 1 0.000210063 -0.000366523 0.000115734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381024 RMS 0.000313979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416555 RMS 0.000246983 Search for a saddle point. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06592 -0.00047 0.00162 0.00178 0.00213 Eigenvalues --- 0.00270 0.00563 0.01623 0.02745 0.03156 Eigenvalues --- 0.03437 0.03616 0.03915 0.04330 0.04357 Eigenvalues --- 0.04365 0.04424 0.04488 0.04593 0.05117 Eigenvalues --- 0.06255 0.06823 0.07537 0.09003 0.09837 Eigenvalues --- 0.11176 0.12000 0.12043 0.12269 0.12354 Eigenvalues --- 0.13622 0.14196 0.14334 0.14762 0.14908 Eigenvalues --- 0.15731 0.15946 0.17602 0.18202 0.21388 Eigenvalues --- 0.22719 0.23703 0.24908 0.27498 0.28221 Eigenvalues --- 0.29109 0.31392 0.32074 0.32187 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33370 0.33431 Eigenvalues --- 0.33744 0.33805 0.34204 0.38272 0.49687 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71994 -0.64295 -0.12345 0.07470 -0.07201 A19 D33 D36 D39 D45 1 0.06472 -0.06279 -0.05991 -0.05682 -0.05346 RFO step: Lambda0=8.744727508D-07 Lambda=-5.41669515D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10107069 RMS(Int)= 0.00340998 Iteration 2 RMS(Cart)= 0.00503828 RMS(Int)= 0.00076015 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00076014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 -0.00001 0.00000 -0.00008 -0.00008 2.06011 R2 2.05386 -0.00019 0.00000 -0.00203 -0.00203 2.05182 R3 2.05848 0.00003 0.00000 0.00010 0.00010 2.05857 R4 2.87761 0.00015 0.00000 -0.00018 -0.00018 2.87742 R5 2.92338 0.00044 0.00000 -0.00462 -0.00528 2.91810 R6 2.87037 0.00016 0.00000 0.00167 0.00167 2.87204 R7 2.70765 0.00053 0.00000 0.00426 0.00478 2.71243 R8 2.06197 0.00004 0.00000 0.00047 0.00047 2.06244 R9 2.06529 0.00002 0.00000 0.00181 0.00181 2.06710 R10 2.88085 0.00047 0.00000 -0.00189 -0.00281 2.87803 R11 2.44368 0.00113 0.00000 0.02299 0.02303 2.46671 R12 2.84019 0.00036 0.00000 0.00303 0.00303 2.84322 R13 2.61551 0.00065 0.00000 0.00260 0.00260 2.61811 R14 2.34571 0.00076 0.00000 0.00592 0.00638 2.35210 R15 2.06580 0.00007 0.00000 0.00005 0.00005 2.06585 R16 2.05664 0.00003 0.00000 0.00021 0.00021 2.05685 R17 2.05733 -0.00019 0.00000 -0.00221 -0.00221 2.05512 R18 2.05910 0.00002 0.00000 -0.00015 -0.00015 2.05894 R19 2.05944 0.00000 0.00000 -0.00019 -0.00019 2.05925 R20 2.05805 0.00003 0.00000 -0.00012 -0.00012 2.05793 R21 2.61635 0.00142 0.00000 0.01243 0.01319 2.62954 R22 1.81178 0.00044 0.00000 0.00114 0.00114 1.81293 A1 1.89895 0.00001 0.00000 0.00320 0.00318 1.90213 A2 1.89681 0.00001 0.00000 -0.00090 -0.00090 1.89591 A3 1.91227 -0.00003 0.00000 0.00273 0.00272 1.91500 A4 1.88594 -0.00008 0.00000 -0.00362 -0.00362 1.88233 A5 1.95173 0.00014 0.00000 0.00274 0.00274 1.95447 A6 1.91715 -0.00006 0.00000 -0.00427 -0.00427 1.91288 A7 1.96293 0.00043 0.00000 0.01901 0.01904 1.98197 A8 1.93728 -0.00023 0.00000 -0.00423 -0.00463 1.93265 A9 1.94665 -0.00009 0.00000 0.00012 0.00064 1.94729 A10 1.92987 -0.00015 0.00000 -0.00782 -0.00713 1.92274 A11 1.86078 -0.00018 0.00000 -0.01138 -0.01248 1.84830 A12 1.81979 0.00019 0.00000 0.00263 0.00287 1.82266 A13 1.88711 -0.00025 0.00000 -0.01879 -0.01783 1.86928 A14 1.89980 -0.00005 0.00000 0.01092 0.01266 1.91246 A15 1.99167 0.00041 0.00000 -0.00152 -0.00612 1.98555 A16 1.86985 0.00007 0.00000 0.00174 0.00113 1.87098 A17 1.89622 -0.00015 0.00000 -0.00072 0.00045 1.89667 A18 1.91522 -0.00005 0.00000 0.00811 0.00939 1.92460 A19 1.73083 -0.00012 0.00000 -0.01510 -0.01706 1.71377 A20 2.04413 0.00025 0.00000 0.00276 0.00337 2.04751 A21 2.00844 -0.00005 0.00000 -0.00064 -0.00017 2.00827 A22 1.85911 0.00015 0.00000 -0.00151 -0.00090 1.85821 A23 1.88346 0.00010 0.00000 0.02968 0.03058 1.91403 A24 1.91568 -0.00027 0.00000 -0.01137 -0.01202 1.90366 A25 2.69724 0.00001 0.00000 0.00684 0.00314 2.70038 A26 1.92134 0.00001 0.00000 -0.00511 -0.00511 1.91623 A27 1.93134 -0.00008 0.00000 -0.00121 -0.00122 1.93012 A28 1.92594 0.00035 0.00000 0.00871 0.00871 1.93466 A29 1.89131 -0.00001 0.00000 -0.00078 -0.00080 1.89051 A30 1.89213 -0.00016 0.00000 -0.00056 -0.00055 1.89158 A31 1.90093 -0.00012 0.00000 -0.00118 -0.00119 1.89975 A32 1.92979 -0.00001 0.00000 0.00068 0.00068 1.93047 A33 1.91948 -0.00001 0.00000 -0.00081 -0.00081 1.91866 A34 1.92744 0.00002 0.00000 -0.00011 -0.00011 1.92733 A35 1.89484 0.00000 0.00000 0.00060 0.00060 1.89545 A36 1.89622 0.00000 0.00000 -0.00031 -0.00031 1.89591 A37 1.89532 0.00000 0.00000 -0.00005 -0.00005 1.89527 A38 1.91300 0.00019 0.00000 0.00335 0.00328 1.91628 A39 1.73754 -0.00038 0.00000 0.00974 0.00830 1.74584 A40 1.90819 0.00005 0.00000 0.00343 0.00343 1.91161 D1 -1.13207 0.00001 0.00000 0.04841 0.04786 -1.08421 D2 1.04043 -0.00004 0.00000 0.04912 0.04919 1.08963 D3 3.06152 0.00000 0.00000 0.04980 0.05026 3.11178 D4 0.97484 0.00009 0.00000 0.05607 0.05554 1.03037 D5 -3.13585 0.00004 0.00000 0.05678 0.05687 -3.07898 D6 -1.11476 0.00008 0.00000 0.05747 0.05793 -1.05683 D7 3.06867 0.00004 0.00000 0.05044 0.04990 3.11857 D8 -1.04201 -0.00001 0.00000 0.05115 0.05124 -0.99078 D9 0.97908 0.00004 0.00000 0.05184 0.05230 1.03137 D10 2.79723 0.00003 0.00000 0.13194 0.13236 2.92960 D11 0.77160 0.00011 0.00000 0.13423 0.13409 0.90569 D12 -1.37406 -0.00007 0.00000 0.11652 0.11654 -1.25752 D13 0.62065 0.00013 0.00000 0.12934 0.12977 0.75042 D14 -1.40498 0.00020 0.00000 0.13163 0.13149 -1.27349 D15 2.73254 0.00002 0.00000 0.11392 0.11395 2.84649 D16 -1.34719 0.00006 0.00000 0.13608 0.13631 -1.21088 D17 2.91037 0.00014 0.00000 0.13837 0.13803 3.04840 D18 0.76471 -0.00004 0.00000 0.12066 0.12048 0.88519 D19 3.02364 -0.00013 0.00000 -0.00632 -0.00622 3.01742 D20 -1.16714 -0.00014 0.00000 -0.00566 -0.00556 -1.17270 D21 0.92436 -0.00014 0.00000 -0.00630 -0.00620 0.91816 D22 -1.06844 0.00015 0.00000 0.00948 0.00982 -1.05861 D23 1.02397 0.00013 0.00000 0.01014 0.01048 1.03445 D24 3.11547 0.00014 0.00000 0.00949 0.00984 3.12531 D25 0.92545 -0.00002 0.00000 -0.00582 -0.00627 0.91918 D26 3.01785 -0.00003 0.00000 -0.00516 -0.00561 3.01224 D27 -1.17383 -0.00003 0.00000 -0.00580 -0.00625 -1.18008 D28 0.94042 0.00028 0.00000 0.01129 0.01200 0.95243 D29 -1.20854 -0.00007 0.00000 -0.00474 -0.00361 -1.21215 D30 3.03231 0.00008 0.00000 0.00787 0.00853 3.04084 D31 -0.18706 0.00005 0.00000 -0.14902 -0.14840 -0.33546 D32 1.80210 0.00025 0.00000 -0.15926 -0.15888 1.64322 D33 -2.19077 0.00003 0.00000 -0.17465 -0.17407 -2.36485 D34 1.91977 -0.00011 0.00000 -0.17456 -0.17469 1.74507 D35 -2.37426 0.00009 0.00000 -0.18480 -0.18517 -2.55943 D36 -0.08395 -0.00013 0.00000 -0.20019 -0.20036 -0.28431 D37 -2.32432 -0.00014 0.00000 -0.16835 -0.16777 -2.49208 D38 -0.33516 0.00006 0.00000 -0.17858 -0.17824 -0.51340 D39 1.95516 -0.00016 0.00000 -0.19398 -0.19344 1.76172 D40 -0.02146 0.00008 0.00000 0.17364 0.17382 0.15236 D41 -2.15028 -0.00019 0.00000 0.17795 0.17799 -1.97229 D42 2.07679 0.00000 0.00000 0.17699 0.17687 2.25366 D43 1.17166 -0.00002 0.00000 0.03483 0.03562 1.20728 D44 -3.02133 -0.00007 0.00000 0.02980 0.03059 -2.99073 D45 -0.91612 -0.00005 0.00000 0.03326 0.03406 -0.88206 D46 3.08793 0.00005 0.00000 0.01665 0.01575 3.10368 D47 -1.10506 -0.00001 0.00000 0.01162 0.01072 -1.09434 D48 1.00014 0.00002 0.00000 0.01509 0.01419 1.01433 D49 -1.16054 0.00011 0.00000 0.04501 0.04510 -1.11544 D50 0.92965 0.00005 0.00000 0.03997 0.04008 0.96973 D51 3.03485 0.00008 0.00000 0.04344 0.04355 3.07840 D52 0.78810 -0.00004 0.00000 -0.00835 -0.00914 0.77896 D53 -1.12552 0.00008 0.00000 -0.00782 -0.00705 -1.13257 D54 3.13833 -0.00001 0.00000 -0.01644 -0.01642 3.12191 D55 -0.36583 -0.00008 0.00000 -0.07309 -0.07333 -0.43916 D56 0.94046 0.00015 0.00000 -0.04030 -0.04107 0.89939 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.417501 0.001800 NO RMS Displacement 0.101091 0.001200 NO Predicted change in Energy=-2.982418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371689 1.487185 -0.207908 2 1 0 1.464896 1.841527 -1.234657 3 1 0 0.557736 2.018036 0.276434 4 1 0 2.290423 1.724904 0.326979 5 6 0 1.152644 -0.019633 -0.202264 6 6 0 -0.147369 -0.456988 -0.911642 7 1 0 -0.094163 -1.539454 -1.040420 8 1 0 -0.186462 -0.013904 -1.910983 9 6 0 -1.413447 -0.120009 -0.135121 10 1 0 -0.872510 0.040572 1.041943 11 6 0 -2.103241 1.175076 -0.467770 12 1 0 -2.545167 1.113391 -1.465759 13 1 0 -2.898641 1.379549 0.246535 14 1 0 -1.398489 2.003252 -0.455415 15 6 0 2.346987 -0.739210 -0.806918 16 1 0 2.245075 -1.817535 -0.688851 17 1 0 2.418827 -0.511199 -1.870079 18 1 0 3.268196 -0.421566 -0.320691 19 8 0 1.063699 -0.534966 1.134434 20 8 0 0.077633 0.149204 1.838590 21 8 0 -2.355982 -1.133968 -0.080696 22 1 0 -1.920577 -1.966424 0.113757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.085777 1.771296 0.000000 4 H 1.089351 1.770255 1.758035 0.000000 5 C 1.522667 2.151106 2.176043 2.148964 0.000000 6 C 2.565656 2.826113 2.834509 3.498237 1.544193 7 H 3.464439 3.728193 3.849001 4.267559 2.137028 8 H 2.753465 2.574301 3.076915 3.763892 2.170936 9 C 3.216419 3.652597 2.937035 4.163639 2.568931 10 H 2.948092 3.726904 2.557728 3.654079 2.377588 11 C 3.498583 3.709970 2.888809 4.498691 3.478306 12 H 4.130820 4.082181 3.671733 5.193341 4.068657 13 H 4.295792 4.631178 3.514982 5.201166 4.309530 14 H 2.828688 2.971927 2.088693 3.781229 3.265644 15 C 2.503368 2.760661 3.460849 2.713075 1.519820 16 H 3.451852 3.780916 4.300058 3.685490 2.159311 17 H 2.802293 2.617072 3.803710 3.137468 2.150921 18 H 2.693100 3.034603 3.695242 2.445986 2.156648 19 O 2.446597 3.379537 2.740435 2.695152 1.435354 20 O 2.766393 3.772705 2.482612 3.108736 2.312842 21 O 4.558746 4.978385 4.307253 5.470688 3.683338 22 H 4.782248 5.270687 4.695148 5.603917 3.651651 6 7 8 9 10 6 C 0.000000 7 H 1.091396 0.000000 8 H 1.093863 1.758892 0.000000 9 C 1.522988 2.138902 2.161119 0.000000 10 H 2.142403 2.727369 3.032062 1.305327 0.000000 11 C 2.585748 3.425347 2.677794 1.504565 2.254114 12 H 2.919344 3.636746 2.651887 2.138378 3.199576 13 H 3.504817 4.247579 3.735305 2.144793 2.555531 14 H 2.797540 3.820244 2.767057 2.147335 2.524053 15 C 2.512454 2.579559 2.857166 3.869830 3.793614 16 H 2.761252 2.381798 3.264823 4.070995 4.020889 17 H 2.739873 2.839148 2.652642 4.224859 4.429134 18 H 3.466491 3.615679 3.824903 4.695013 4.383582 19 O 2.378905 2.660757 3.333013 2.814287 2.022054 20 O 2.825220 3.342122 3.762399 2.488238 1.244676 21 O 2.454943 2.490245 3.051444 1.385442 2.200126 22 H 2.544426 2.202321 3.304400 1.930899 2.447040 11 12 13 14 15 11 C 0.000000 12 H 1.093200 0.000000 13 H 1.088440 1.768540 0.000000 14 H 1.087521 1.768479 1.769801 0.000000 15 C 4.856341 5.272511 5.754608 4.655453 0.000000 16 H 5.283224 5.669244 6.128141 5.284739 1.089546 17 H 5.025843 5.238703 6.027475 4.784939 1.089707 18 H 5.605643 6.120658 6.449468 5.260783 1.089009 19 O 3.939646 4.743627 4.489306 3.877182 2.336106 20 O 3.335854 4.327523 3.592575 3.298316 3.596937 21 O 2.354865 2.646660 2.592166 3.301417 4.775055 22 H 3.200088 3.517135 3.488520 4.044114 4.534953 16 17 18 19 20 16 H 0.000000 17 H 1.769747 0.000000 18 H 1.769476 1.769198 0.000000 19 O 2.522896 3.296064 2.643871 0.000000 20 O 3.867018 4.435262 3.894607 1.391492 0.000000 21 O 4.691146 5.136978 5.674195 3.678255 3.354500 22 H 4.244880 4.988358 5.431270 3.463633 3.382864 21 22 21 O 0.000000 22 H 0.959360 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378804 1.500210 -0.055443 2 1 0 1.468433 1.959295 -1.040161 3 1 0 0.569440 1.980619 0.485896 4 1 0 2.301128 1.677578 0.496413 5 6 0 1.153561 0.001808 -0.205679 6 6 0 -0.151717 -0.354549 -0.949850 7 1 0 -0.103619 -1.417882 -1.191003 8 1 0 -0.193884 0.190414 -1.897360 9 6 0 -1.412563 -0.095778 -0.135726 10 1 0 -0.865194 -0.060696 1.048771 11 6 0 -2.098621 1.229398 -0.327944 12 1 0 -2.545693 1.273652 -1.324565 13 1 0 -2.889652 1.361174 0.407995 14 1 0 -1.390399 2.049233 -0.233104 15 6 0 2.341935 -0.655127 -0.888361 16 1 0 2.236146 -1.739511 -0.882760 17 1 0 2.409497 -0.317814 -1.922341 18 1 0 3.266825 -0.393207 -0.376584 19 8 0 1.069049 -0.649707 1.070497 20 8 0 0.089290 -0.039105 1.847341 21 8 0 -2.359004 -1.106487 -0.182246 22 1 0 -1.926095 -1.956238 -0.077911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3461557 1.1351258 1.1217073 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.3211361728 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.3058802851 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.016612 -0.001622 0.003761 Ang= -1.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013574484 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 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 0.000530077 -0.000114865 0.000191510 2 1 -0.000134345 0.000093068 -0.000091574 3 1 0.000727602 -0.000012765 0.000179936 4 1 0.000109477 -0.000068341 -0.000138378 5 6 0.000110470 -0.000504582 0.000151517 6 6 -0.000402840 0.000720561 0.000574087 7 1 -0.000151234 -0.000149766 -0.000261658 8 1 -0.000228509 0.000529962 0.000311595 9 6 -0.000464875 -0.000216035 -0.001022718 10 1 0.000219587 -0.000652010 0.000755671 11 6 -0.000007610 0.000013837 -0.000007493 12 1 -0.000033045 -0.000080102 0.000039317 13 1 -0.000084752 -0.000118938 -0.000041798 14 1 -0.000727398 -0.000195440 -0.000166390 15 6 -0.000046041 -0.000205511 0.000520523 16 1 -0.000007136 -0.000063453 -0.000059849 17 1 0.000053119 0.000061620 -0.000000041 18 1 0.000012877 -0.000094785 0.000052084 19 8 -0.000954335 0.001371413 0.000964639 20 8 0.000314730 -0.000791394 -0.002706944 21 8 0.001211956 0.000153870 0.000883933 22 1 -0.000047774 0.000323654 -0.000127967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706944 RMS 0.000554631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570705 RMS 0.000492887 Search for a saddle point. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06589 0.00025 0.00165 0.00197 0.00258 Eigenvalues --- 0.00371 0.00563 0.01625 0.02740 0.03160 Eigenvalues --- 0.03476 0.03614 0.03927 0.04330 0.04357 Eigenvalues --- 0.04366 0.04425 0.04489 0.04596 0.05104 Eigenvalues --- 0.06254 0.06823 0.07534 0.09007 0.09825 Eigenvalues --- 0.11230 0.12002 0.12040 0.12264 0.12353 Eigenvalues --- 0.13633 0.14198 0.14343 0.14764 0.14906 Eigenvalues --- 0.15731 0.15941 0.17586 0.18199 0.21394 Eigenvalues --- 0.22723 0.23681 0.24897 0.27498 0.28200 Eigenvalues --- 0.29112 0.31392 0.32075 0.32186 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33370 0.33432 Eigenvalues --- 0.33744 0.33806 0.34206 0.38290 0.49689 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71974 -0.64378 -0.12084 0.07384 -0.07145 D33 A19 D36 D39 D45 1 -0.06393 0.06329 -0.05841 -0.05552 -0.05359 RFO step: Lambda0=2.494789863D-06 Lambda=-8.73651639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06342741 RMS(Int)= 0.00104970 Iteration 2 RMS(Cart)= 0.00176382 RMS(Int)= 0.00024051 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00010 0.00000 0.00018 0.00018 2.06029 R2 2.05182 -0.00047 0.00000 0.00013 0.00013 2.05195 R3 2.05857 0.00001 0.00000 0.00015 0.00015 2.05873 R4 2.87742 0.00008 0.00000 -0.00048 -0.00048 2.87694 R5 2.91810 0.00063 0.00000 0.00624 0.00592 2.92402 R6 2.87204 -0.00005 0.00000 -0.00021 -0.00021 2.87183 R7 2.71243 -0.00074 0.00000 -0.00168 -0.00167 2.71076 R8 2.06244 0.00017 0.00000 0.00038 0.00038 2.06282 R9 2.06710 -0.00006 0.00000 -0.00118 -0.00118 2.06592 R10 2.87803 -0.00050 0.00000 0.00113 0.00096 2.87899 R11 2.46671 -0.00032 0.00000 -0.01717 -0.01696 2.44975 R12 2.84322 0.00010 0.00000 -0.00177 -0.00177 2.84145 R13 2.61811 -0.00111 0.00000 -0.00044 -0.00044 2.61767 R14 2.35210 -0.00077 0.00000 -0.00169 -0.00140 2.35070 R15 2.06585 -0.00002 0.00000 -0.00002 -0.00002 2.06583 R16 2.05685 0.00001 0.00000 0.00001 0.00001 2.05686 R17 2.05512 -0.00062 0.00000 -0.00029 -0.00029 2.05483 R18 2.05894 0.00006 0.00000 0.00016 0.00016 2.05910 R19 2.05925 0.00002 0.00000 0.00017 0.00017 2.05941 R20 2.05793 0.00001 0.00000 -0.00002 -0.00002 2.05790 R21 2.62954 -0.00157 0.00000 -0.01041 -0.01033 2.61921 R22 1.81293 -0.00033 0.00000 -0.00083 -0.00083 1.81210 A1 1.90213 -0.00008 0.00000 0.00035 0.00035 1.90249 A2 1.89591 0.00001 0.00000 -0.00077 -0.00077 1.89514 A3 1.91500 0.00004 0.00000 0.00128 0.00128 1.91628 A4 1.88233 -0.00020 0.00000 0.00128 0.00128 1.88361 A5 1.95447 0.00044 0.00000 -0.00313 -0.00313 1.95134 A6 1.91288 -0.00022 0.00000 0.00102 0.00102 1.91390 A7 1.98197 0.00118 0.00000 -0.00095 -0.00095 1.98102 A8 1.93265 -0.00072 0.00000 0.00068 0.00049 1.93314 A9 1.94729 -0.00015 0.00000 -0.00414 -0.00392 1.94337 A10 1.92274 -0.00011 0.00000 -0.00024 0.00007 1.92281 A11 1.84830 -0.00064 0.00000 0.00685 0.00638 1.85468 A12 1.82266 0.00038 0.00000 -0.00210 -0.00198 1.82068 A13 1.86928 -0.00061 0.00000 0.00058 0.00092 1.87020 A14 1.91246 0.00018 0.00000 -0.00355 -0.00300 1.90946 A15 1.98555 0.00098 0.00000 0.01568 0.01425 1.99980 A16 1.87098 0.00025 0.00000 -0.00110 -0.00135 1.86963 A17 1.89667 -0.00059 0.00000 -0.00941 -0.00901 1.88767 A18 1.92460 -0.00027 0.00000 -0.00306 -0.00268 1.92192 A19 1.71377 -0.00070 0.00000 0.00808 0.00759 1.72136 A20 2.04751 0.00106 0.00000 0.00258 0.00273 2.05024 A21 2.00827 -0.00023 0.00000 -0.00271 -0.00264 2.00563 A22 1.85821 0.00050 0.00000 0.00633 0.00639 1.86460 A23 1.91403 -0.00007 0.00000 -0.01804 -0.01779 1.89624 A24 1.90366 -0.00055 0.00000 0.00263 0.00250 1.90616 A25 2.70038 -0.00037 0.00000 -0.00882 -0.00971 2.69066 A26 1.91623 -0.00021 0.00000 0.00043 0.00043 1.91666 A27 1.93012 -0.00021 0.00000 -0.00078 -0.00078 1.92934 A28 1.93466 0.00075 0.00000 0.00024 0.00024 1.93489 A29 1.89051 0.00002 0.00000 -0.00107 -0.00107 1.88944 A30 1.89158 -0.00020 0.00000 0.00053 0.00053 1.89211 A31 1.89975 -0.00016 0.00000 0.00065 0.00065 1.90040 A32 1.93047 0.00003 0.00000 0.00080 0.00080 1.93127 A33 1.91866 0.00000 0.00000 0.00017 0.00017 1.91883 A34 1.92733 0.00004 0.00000 -0.00025 -0.00025 1.92708 A35 1.89545 -0.00001 0.00000 -0.00030 -0.00030 1.89515 A36 1.89591 -0.00005 0.00000 -0.00009 -0.00009 1.89582 A37 1.89527 -0.00001 0.00000 -0.00036 -0.00036 1.89491 A38 1.91628 -0.00029 0.00000 -0.00175 -0.00224 1.91404 A39 1.74584 0.00089 0.00000 -0.00238 -0.00296 1.74288 A40 1.91161 -0.00019 0.00000 -0.00143 -0.00143 1.91019 D1 -1.08421 -0.00002 0.00000 0.03858 0.03834 -1.04587 D2 1.08963 0.00016 0.00000 0.03807 0.03811 1.12773 D3 3.11178 0.00008 0.00000 0.03336 0.03357 -3.13784 D4 1.03037 0.00019 0.00000 0.03784 0.03760 1.06797 D5 -3.07898 0.00038 0.00000 0.03733 0.03736 -3.04161 D6 -1.05683 0.00030 0.00000 0.03262 0.03283 -1.02400 D7 3.11857 0.00008 0.00000 0.03812 0.03788 -3.12673 D8 -0.99078 0.00026 0.00000 0.03761 0.03764 -0.95313 D9 1.03137 0.00018 0.00000 0.03290 0.03311 1.06448 D10 2.92960 -0.00021 0.00000 -0.07720 -0.07706 2.85254 D11 0.90569 -0.00027 0.00000 -0.07438 -0.07443 0.83126 D12 -1.25752 -0.00077 0.00000 -0.07900 -0.07897 -1.33649 D13 0.75042 -0.00006 0.00000 -0.07719 -0.07705 0.67337 D14 -1.27349 -0.00012 0.00000 -0.07437 -0.07442 -1.34791 D15 2.84649 -0.00062 0.00000 -0.07899 -0.07896 2.76752 D16 -1.21088 -0.00012 0.00000 -0.07817 -0.07807 -1.28895 D17 3.04840 -0.00018 0.00000 -0.07535 -0.07545 2.97296 D18 0.88519 -0.00068 0.00000 -0.07997 -0.07999 0.80520 D19 3.01742 -0.00037 0.00000 0.01440 0.01445 3.03187 D20 -1.17270 -0.00037 0.00000 0.01466 0.01470 -1.15800 D21 0.91816 -0.00036 0.00000 0.01416 0.01421 0.93237 D22 -1.05861 0.00055 0.00000 0.01349 0.01364 -1.04498 D23 1.03445 0.00056 0.00000 0.01374 0.01389 1.04834 D24 3.12531 0.00056 0.00000 0.01324 0.01339 3.13870 D25 0.91918 -0.00004 0.00000 0.02020 0.02001 0.93918 D26 3.01224 -0.00003 0.00000 0.02045 0.02026 3.03250 D27 -1.18008 -0.00003 0.00000 0.01996 0.01976 -1.16032 D28 0.95243 0.00139 0.00000 0.01594 0.01626 0.96869 D29 -1.21215 0.00045 0.00000 0.01506 0.01556 -1.19659 D30 3.04084 0.00068 0.00000 0.01333 0.01363 3.05447 D31 -0.33546 0.00053 0.00000 0.06914 0.06936 -0.26611 D32 1.64322 0.00108 0.00000 0.08269 0.08283 1.72605 D33 -2.36485 0.00111 0.00000 0.08654 0.08673 -2.27812 D34 1.74507 -0.00003 0.00000 0.07328 0.07323 1.81830 D35 -2.55943 0.00053 0.00000 0.08683 0.08670 -2.47273 D36 -0.28431 0.00056 0.00000 0.09068 0.09060 -0.19371 D37 -2.49208 -0.00023 0.00000 0.06466 0.06486 -2.42722 D38 -0.51340 0.00033 0.00000 0.07820 0.07833 -0.43507 D39 1.76172 0.00036 0.00000 0.08205 0.08223 1.84395 D40 0.15236 0.00020 0.00000 -0.00060 -0.00047 0.15189 D41 -1.97229 -0.00084 0.00000 -0.00919 -0.00917 -1.98146 D42 2.25366 -0.00044 0.00000 -0.00641 -0.00636 2.24730 D43 1.20728 0.00015 0.00000 -0.00657 -0.00640 1.20088 D44 -2.99073 -0.00009 0.00000 -0.00811 -0.00794 -2.99867 D45 -0.88206 0.00007 0.00000 -0.00766 -0.00749 -0.88955 D46 3.10368 0.00013 0.00000 0.00867 0.00846 3.11214 D47 -1.09434 -0.00011 0.00000 0.00713 0.00693 -1.08741 D48 1.01433 0.00004 0.00000 0.00759 0.00738 1.02171 D49 -1.11544 0.00004 0.00000 -0.00774 -0.00771 -1.12315 D50 0.96973 -0.00021 0.00000 -0.00928 -0.00925 0.96048 D51 3.07840 -0.00005 0.00000 -0.00883 -0.00880 3.06960 D52 0.77896 -0.00064 0.00000 -0.00183 -0.00199 0.77697 D53 -1.13257 0.00039 0.00000 0.00093 0.00108 -1.13149 D54 3.12191 0.00014 0.00000 0.00196 0.00197 3.12388 D55 -0.43916 -0.00111 0.00000 -0.06179 -0.06170 -0.50086 D56 0.89939 0.00112 0.00000 0.04533 0.04509 0.94448 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.225905 0.001800 NO RMS Displacement 0.063177 0.001200 NO Predicted change in Energy=-4.939436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438685 1.490525 -0.211032 2 1 0 1.520530 1.844320 -1.239039 3 1 0 0.655954 2.048712 0.293765 4 1 0 2.378498 1.692652 0.301568 5 6 0 1.161748 -0.006458 -0.201487 6 6 0 -0.147612 -0.396443 -0.927918 7 1 0 -0.100269 -1.469420 -1.123014 8 1 0 -0.188057 0.105640 -1.898199 9 6 0 -1.419136 -0.113234 -0.137942 10 1 0 -0.886736 0.062923 1.030838 11 6 0 -2.174154 1.144873 -0.466605 12 1 0 -2.620352 1.060251 -1.460995 13 1 0 -2.973918 1.309418 0.253127 14 1 0 -1.511611 2.007055 -0.459742 15 6 0 2.334740 -0.775031 -0.787057 16 1 0 2.183314 -1.848636 -0.678713 17 1 0 2.438411 -0.544126 -1.847052 18 1 0 3.259066 -0.501341 -0.280474 19 8 0 1.042709 -0.506937 1.137564 20 8 0 0.066875 0.205448 1.816768 21 8 0 -2.308553 -1.172636 -0.064362 22 1 0 -1.828377 -1.979714 0.129502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090261 0.000000 3 H 1.085846 1.771653 0.000000 4 H 1.089432 1.769910 1.758976 0.000000 5 C 1.522413 2.151887 2.173667 2.149540 0.000000 6 C 2.567276 2.810785 2.849037 3.501026 1.547324 7 H 3.458520 3.690708 3.867349 4.262912 2.140597 8 H 2.722265 2.525227 3.048375 3.734272 2.171030 9 C 3.277884 3.699468 3.027603 4.228051 2.583873 10 H 2.997978 3.757745 2.620407 3.721506 2.391595 11 C 3.638324 3.838824 3.066692 4.649386 3.538940 12 H 4.268878 4.220299 3.845831 5.338076 4.126561 13 H 4.440642 4.765788 3.704616 5.366336 4.363707 14 H 3.005480 3.134911 2.295179 3.976354 3.356751 15 C 2.503490 2.779969 3.458327 2.697496 1.519706 16 H 3.452998 3.793570 4.297426 3.679643 2.159852 17 H 2.795678 2.629993 3.805662 3.102150 2.151008 18 H 2.699285 3.073025 3.688999 2.434703 2.156361 19 O 2.442409 3.377124 2.718992 2.705811 1.434471 20 O 2.765006 3.759916 2.462555 3.138664 2.305863 21 O 4.599535 5.014356 4.392453 5.505654 3.663572 22 H 4.778306 5.264154 4.735726 5.586920 3.597796 6 7 8 9 10 6 C 0.000000 7 H 1.091597 0.000000 8 H 1.093238 1.757677 0.000000 9 C 1.523497 2.132843 2.159158 0.000000 10 H 2.143373 2.757841 3.011517 1.296351 0.000000 11 C 2.587535 3.400941 2.659708 1.503630 2.251754 12 H 2.919002 3.586681 2.649242 2.137862 3.195203 13 H 3.506114 4.227714 3.719987 2.143413 2.552433 14 H 2.802943 3.810209 2.726964 2.146563 2.528231 15 C 2.515003 2.554273 2.893911 3.866641 3.792733 16 H 2.757568 2.357108 3.306016 4.035059 4.000229 17 H 2.748478 2.797373 2.706132 4.241155 4.439298 18 H 3.469242 3.596135 3.855920 4.696437 4.384702 19 O 2.386480 2.709795 3.332550 2.800464 2.014669 20 O 2.818080 3.387542 3.725041 2.476020 1.243934 21 O 2.453135 2.466848 3.081143 1.385211 2.178906 22 H 2.539656 2.194437 3.339299 1.929444 2.423109 11 12 13 14 15 11 C 0.000000 12 H 1.093190 0.000000 13 H 1.088444 1.767854 0.000000 14 H 1.087368 1.768687 1.770090 0.000000 15 C 4.911095 5.326855 5.797306 4.758315 0.000000 16 H 5.290899 5.669990 6.118715 5.344790 1.089631 17 H 5.102363 5.321104 6.094233 4.902635 1.089795 18 H 5.680189 6.196753 6.512578 5.392917 1.088996 19 O 3.956013 4.756743 4.496073 3.923786 2.333535 20 O 3.334444 4.323841 3.593069 3.304528 3.589493 21 O 2.355994 2.652091 2.589229 3.301799 4.715988 22 H 3.199679 3.521121 3.485102 4.042509 4.429772 16 17 18 19 20 16 H 0.000000 17 H 1.769699 0.000000 18 H 1.769475 1.769031 0.000000 19 O 2.529822 3.295041 2.631178 0.000000 20 O 3.863419 4.428275 3.884335 1.386024 0.000000 21 O 4.583805 5.109469 5.612105 3.621980 3.328727 22 H 4.094393 4.916620 5.313731 3.380591 3.348698 21 22 21 O 0.000000 22 H 0.958919 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450861 1.468703 -0.271965 2 1 0 1.530241 1.781873 -1.313258 3 1 0 0.675243 2.052367 0.214671 4 1 0 2.394893 1.682740 0.227889 5 6 0 1.161981 -0.024471 -0.203248 6 6 0 -0.154189 -0.431438 -0.907722 7 1 0 -0.116458 -1.511498 -1.061443 8 1 0 -0.195607 0.033136 -1.896471 9 6 0 -1.419314 -0.107517 -0.123134 10 1 0 -0.879503 0.109241 1.035377 11 6 0 -2.165903 1.143124 -0.496503 12 1 0 -2.617883 1.023852 -1.484711 13 1 0 -2.960602 1.341888 0.220195 14 1 0 -1.496441 1.999459 -0.526165 15 6 0 2.325740 -0.824679 -0.764355 16 1 0 2.166270 -1.892023 -0.613879 17 1 0 2.425795 -0.635718 -1.832968 18 1 0 3.254829 -0.539240 -0.273203 19 8 0 1.045835 -0.471900 1.154701 20 8 0 0.079258 0.274158 1.810588 21 8 0 -2.316806 -1.155951 -0.004374 22 1 0 -1.842125 -1.958861 0.218202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3553874 1.1264323 1.1186700 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9830151579 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.9678832128 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.00D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997128 0.075728 0.000188 0.000109 Ang= 8.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013896907 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009024 0.000032022 -0.000447896 2 1 0.000027160 0.000021899 0.000025988 3 1 -0.000611180 0.000051417 -0.000039083 4 1 -0.000046474 0.000052286 0.000041830 5 6 -0.000252693 -0.000050683 0.000063704 6 6 0.000290424 -0.000618233 -0.000076942 7 1 0.000015623 0.000092492 -0.000457494 8 1 0.000050502 0.000326473 0.000125789 9 6 0.000046578 -0.000149975 0.000120172 10 1 -0.000053698 0.000904720 -0.000057367 11 6 -0.000039577 -0.000198341 -0.000036420 12 1 0.000053628 0.000031792 -0.000033499 13 1 -0.000013564 0.000026139 -0.000009779 14 1 0.000514016 0.000194445 0.000165184 15 6 -0.000048936 -0.000130445 0.000059182 16 1 0.000003546 0.000008007 -0.000010304 17 1 0.000007014 0.000021881 -0.000017126 18 1 0.000003930 0.000008109 0.000018331 19 8 0.000096697 -0.000277651 -0.000152928 20 8 -0.000010029 -0.000114162 0.000620687 21 8 -0.000058637 -0.000129968 0.000038306 22 1 0.000034695 -0.000102226 0.000059664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904720 RMS 0.000223093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877712 RMS 0.000264966 Search for a saddle point. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06587 0.00066 0.00169 0.00188 0.00238 Eigenvalues --- 0.00320 0.00563 0.01634 0.02742 0.03162 Eigenvalues --- 0.03612 0.03619 0.03966 0.04333 0.04357 Eigenvalues --- 0.04371 0.04438 0.04491 0.04612 0.05107 Eigenvalues --- 0.06265 0.06824 0.07537 0.09030 0.09824 Eigenvalues --- 0.11392 0.12009 0.12040 0.12267 0.12353 Eigenvalues --- 0.13713 0.14210 0.14376 0.14767 0.14908 Eigenvalues --- 0.15736 0.15945 0.17601 0.18219 0.21429 Eigenvalues --- 0.22736 0.23709 0.24904 0.27498 0.28221 Eigenvalues --- 0.29123 0.31392 0.32075 0.32187 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33370 0.33440 Eigenvalues --- 0.33744 0.33811 0.34218 0.38294 0.49690 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71978 -0.64345 -0.12084 0.07420 -0.07118 D33 A19 D36 D39 D45 1 -0.06480 0.06395 -0.05884 -0.05598 -0.05380 RFO step: Lambda0=9.194118176D-08 Lambda=-1.64601937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02262991 RMS(Int)= 0.00038033 Iteration 2 RMS(Cart)= 0.00042213 RMS(Int)= 0.00007551 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 -0.00001 0.00000 -0.00013 -0.00013 2.06016 R2 2.05195 0.00045 0.00000 0.00163 0.00163 2.05358 R3 2.05873 -0.00001 0.00000 -0.00015 -0.00015 2.05858 R4 2.87694 0.00004 0.00000 0.00096 0.00096 2.87791 R5 2.92402 -0.00054 0.00000 -0.00118 -0.00112 2.92290 R6 2.87183 0.00000 0.00000 -0.00072 -0.00072 2.87111 R7 2.71076 0.00028 0.00000 -0.00048 -0.00041 2.71035 R8 2.06282 -0.00001 0.00000 -0.00058 -0.00058 2.06224 R9 2.06592 0.00004 0.00000 -0.00014 -0.00014 2.06578 R10 2.87899 0.00003 0.00000 0.00204 0.00199 2.88098 R11 2.44975 0.00006 0.00000 -0.00067 -0.00077 2.44898 R12 2.84145 -0.00023 0.00000 -0.00026 -0.00026 2.84119 R13 2.61767 0.00020 0.00000 -0.00016 -0.00016 2.61751 R14 2.35070 -0.00010 0.00000 0.00228 0.00221 2.35291 R15 2.06583 0.00001 0.00000 0.00003 0.00003 2.06586 R16 2.05686 0.00001 0.00000 -0.00006 -0.00006 2.05680 R17 2.05483 0.00047 0.00000 0.00206 0.00206 2.05688 R18 2.05910 -0.00001 0.00000 -0.00002 -0.00002 2.05908 R19 2.05941 0.00002 0.00000 0.00009 0.00009 2.05951 R20 2.05790 0.00001 0.00000 0.00015 0.00015 2.05805 R21 2.61921 0.00020 0.00000 0.00138 0.00145 2.62066 R22 1.81210 0.00012 0.00000 0.00046 0.00046 1.81255 A1 1.90249 0.00003 0.00000 -0.00222 -0.00223 1.90026 A2 1.89514 -0.00004 0.00000 0.00119 0.00119 1.89633 A3 1.91628 0.00006 0.00000 -0.00220 -0.00221 1.91407 A4 1.88361 0.00017 0.00000 0.00184 0.00184 1.88545 A5 1.95134 -0.00040 0.00000 -0.00195 -0.00195 1.94939 A6 1.91390 0.00018 0.00000 0.00347 0.00347 1.91737 A7 1.98102 -0.00088 0.00000 -0.01365 -0.01367 1.96735 A8 1.93314 0.00052 0.00000 0.00360 0.00361 1.93675 A9 1.94337 0.00014 0.00000 0.00286 0.00285 1.94622 A10 1.92281 0.00018 0.00000 0.00511 0.00512 1.92793 A11 1.85468 0.00044 0.00000 0.00476 0.00477 1.85945 A12 1.82068 -0.00036 0.00000 -0.00153 -0.00155 1.81913 A13 1.87020 0.00041 0.00000 0.01289 0.01300 1.88319 A14 1.90946 -0.00007 0.00000 -0.00786 -0.00790 1.90156 A15 1.99980 -0.00062 0.00000 -0.00663 -0.00694 1.99286 A16 1.86963 -0.00013 0.00000 0.00039 0.00040 1.87004 A17 1.88767 0.00033 0.00000 0.00833 0.00839 1.89606 A18 1.92192 0.00012 0.00000 -0.00588 -0.00590 1.91603 A19 1.72136 0.00049 0.00000 0.00842 0.00820 1.72955 A20 2.05024 -0.00064 0.00000 -0.00664 -0.00661 2.04363 A21 2.00563 0.00002 0.00000 0.00181 0.00190 2.00753 A22 1.86460 -0.00034 0.00000 -0.00680 -0.00666 1.85794 A23 1.89624 -0.00014 0.00000 -0.00442 -0.00438 1.89186 A24 1.90616 0.00056 0.00000 0.00647 0.00641 1.91257 A25 2.69066 0.00003 0.00000 0.00265 0.00216 2.69282 A26 1.91666 0.00009 0.00000 0.00333 0.00333 1.91998 A27 1.92934 0.00013 0.00000 0.00173 0.00172 1.93106 A28 1.93489 -0.00050 0.00000 -0.00665 -0.00665 1.92824 A29 1.88944 -0.00001 0.00000 0.00164 0.00163 1.89107 A30 1.89211 0.00017 0.00000 0.00005 0.00005 1.89216 A31 1.90040 0.00013 0.00000 0.00003 0.00003 1.90043 A32 1.93127 0.00002 0.00000 -0.00050 -0.00050 1.93077 A33 1.91883 -0.00001 0.00000 0.00026 0.00026 1.91909 A34 1.92708 -0.00002 0.00000 -0.00028 -0.00028 1.92680 A35 1.89515 0.00000 0.00000 -0.00008 -0.00008 1.89507 A36 1.89582 0.00000 0.00000 0.00038 0.00038 1.89620 A37 1.89491 0.00001 0.00000 0.00024 0.00024 1.89515 A38 1.91404 0.00009 0.00000 0.00065 0.00069 1.91473 A39 1.74288 -0.00023 0.00000 -0.00460 -0.00492 1.73796 A40 1.91019 0.00004 0.00000 -0.00122 -0.00122 1.90897 D1 -1.04587 0.00003 0.00000 -0.03764 -0.03765 -1.08352 D2 1.12773 0.00001 0.00000 -0.03838 -0.03838 1.08935 D3 -3.13784 -0.00003 0.00000 -0.03632 -0.03632 3.10903 D4 1.06797 -0.00016 0.00000 -0.04324 -0.04324 1.02473 D5 -3.04161 -0.00017 0.00000 -0.04398 -0.04398 -3.08559 D6 -1.02400 -0.00021 0.00000 -0.04192 -0.04192 -1.06591 D7 -3.12673 -0.00007 0.00000 -0.03988 -0.03988 3.11657 D8 -0.95313 -0.00009 0.00000 -0.04062 -0.04062 -0.99375 D9 1.06448 -0.00013 0.00000 -0.03856 -0.03855 1.02593 D10 2.85254 -0.00006 0.00000 -0.03089 -0.03089 2.82165 D11 0.83126 -0.00009 0.00000 -0.03428 -0.03428 0.79699 D12 -1.33649 0.00027 0.00000 -0.01538 -0.01540 -1.35190 D13 0.67337 -0.00023 0.00000 -0.02942 -0.02941 0.64396 D14 -1.34791 -0.00026 0.00000 -0.03281 -0.03280 -1.38071 D15 2.76752 0.00009 0.00000 -0.01391 -0.01393 2.75360 D16 -1.28895 -0.00012 0.00000 -0.03249 -0.03252 -1.32147 D17 2.97296 -0.00015 0.00000 -0.03588 -0.03591 2.93705 D18 0.80520 0.00021 0.00000 -0.01698 -0.01703 0.78817 D19 3.03187 0.00029 0.00000 0.00531 0.00531 3.03718 D20 -1.15800 0.00029 0.00000 0.00506 0.00506 -1.15294 D21 0.93237 0.00029 0.00000 0.00535 0.00535 0.93772 D22 -1.04498 -0.00033 0.00000 -0.00597 -0.00598 -1.05096 D23 1.04834 -0.00033 0.00000 -0.00623 -0.00624 1.04210 D24 3.13870 -0.00034 0.00000 -0.00594 -0.00595 3.13276 D25 0.93918 0.00006 0.00000 0.00097 0.00098 0.94017 D26 3.03250 0.00007 0.00000 0.00072 0.00073 3.03323 D27 -1.16032 0.00006 0.00000 0.00101 0.00102 -1.15930 D28 0.96869 -0.00087 0.00000 -0.02074 -0.02071 0.94797 D29 -1.19659 -0.00016 0.00000 -0.00878 -0.00873 -1.20532 D30 3.05447 -0.00039 0.00000 -0.01589 -0.01587 3.03860 D31 -0.26611 -0.00017 0.00000 0.03527 0.03523 -0.23087 D32 1.72605 -0.00051 0.00000 0.02986 0.02983 1.75588 D33 -2.27812 -0.00030 0.00000 0.03480 0.03480 -2.24332 D34 1.81830 0.00020 0.00000 0.05334 0.05330 1.87160 D35 -2.47273 -0.00015 0.00000 0.04793 0.04790 -2.42482 D36 -0.19371 0.00006 0.00000 0.05287 0.05286 -0.14085 D37 -2.42722 0.00029 0.00000 0.05536 0.05533 -2.37189 D38 -0.43507 -0.00005 0.00000 0.04995 0.04993 -0.38514 D39 1.84395 0.00016 0.00000 0.05489 0.05490 1.89884 D40 0.15189 -0.00017 0.00000 -0.07824 -0.07831 0.07358 D41 -1.98146 0.00044 0.00000 -0.07218 -0.07221 -2.05367 D42 2.24730 0.00004 0.00000 -0.07383 -0.07391 2.17339 D43 1.20088 -0.00012 0.00000 -0.02077 -0.02071 1.18017 D44 -2.99867 0.00001 0.00000 -0.01555 -0.01548 -3.01416 D45 -0.88955 -0.00007 0.00000 -0.01877 -0.01870 -0.90825 D46 3.11214 -0.00005 0.00000 -0.01821 -0.01828 3.09387 D47 -1.08741 0.00008 0.00000 -0.01299 -0.01305 -1.10047 D48 1.02171 0.00000 0.00000 -0.01621 -0.01627 1.00544 D49 -1.12315 -0.00011 0.00000 -0.02378 -0.02379 -1.14694 D50 0.96048 0.00002 0.00000 -0.01856 -0.01857 0.94192 D51 3.06960 -0.00006 0.00000 -0.02178 -0.02178 3.04782 D52 0.77697 0.00031 0.00000 0.00913 0.00904 0.78601 D53 -1.13149 -0.00021 0.00000 0.00062 0.00074 -1.13075 D54 3.12388 -0.00004 0.00000 0.00763 0.00762 3.13149 D55 -0.50086 0.00052 0.00000 0.06240 0.06228 -0.43858 D56 0.94448 -0.00055 0.00000 -0.00235 -0.00242 0.94207 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.097743 0.001800 NO RMS Displacement 0.022691 0.001200 NO Predicted change in Energy=-8.780056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435323 1.484352 -0.212669 2 1 0 1.556959 1.829095 -1.239738 3 1 0 0.627805 2.043323 0.252516 4 1 0 2.351918 1.695892 0.336691 5 6 0 1.160975 -0.013630 -0.203892 6 6 0 -0.148654 -0.385445 -0.938062 7 1 0 -0.109841 -1.450053 -1.174738 8 1 0 -0.188897 0.154538 -1.887695 9 6 0 -1.414729 -0.110878 -0.134375 10 1 0 -0.879976 0.085215 1.029692 11 6 0 -2.179602 1.139854 -0.467746 12 1 0 -2.617303 1.055727 -1.465966 13 1 0 -2.984713 1.299266 0.247114 14 1 0 -1.519433 2.005137 -0.453620 15 6 0 2.333576 -0.784524 -0.786190 16 1 0 2.177410 -1.857777 -0.681264 17 1 0 2.442878 -0.551420 -1.845187 18 1 0 3.256485 -0.515314 -0.274478 19 8 0 1.036762 -0.517699 1.133108 20 8 0 0.074914 0.208501 1.819167 21 8 0 -2.291034 -1.179274 -0.038470 22 1 0 -1.799066 -1.977044 0.165302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.086706 1.770887 0.000000 4 H 1.089354 1.770545 1.760784 0.000000 5 C 1.522923 2.150678 2.173392 2.152450 0.000000 6 C 2.555644 2.811461 2.814121 3.494255 1.546732 7 H 3.453091 3.679029 3.845107 4.271024 2.149610 8 H 2.685555 2.504396 2.969008 3.712062 2.164631 9 C 3.267061 3.717022 2.993695 4.204040 2.578476 10 H 2.976852 3.758999 2.590673 3.676910 2.386834 11 C 3.640251 3.877230 3.035880 4.635836 3.543952 12 H 4.263596 4.251322 3.802532 5.324711 4.124529 13 H 4.447737 4.808142 3.688351 5.352099 4.371936 14 H 3.009960 3.180119 2.260690 3.963280 3.364873 15 C 2.506708 2.764027 3.461977 2.722804 1.519323 16 H 3.455445 3.780195 4.300209 3.700709 2.159144 17 H 2.797258 2.611182 3.798360 3.133573 2.150894 18 H 2.705386 3.052272 3.705982 2.466009 2.155884 19 O 2.445030 3.377639 2.738891 2.695162 1.434254 20 O 2.758055 3.765592 2.475209 3.097550 2.306868 21 O 4.583774 5.029948 4.357685 5.473968 3.647253 22 H 4.752409 5.265333 4.696877 5.545314 3.571154 6 7 8 9 10 6 C 0.000000 7 H 1.091289 0.000000 8 H 1.093162 1.757632 0.000000 9 C 1.524548 2.139738 2.155746 0.000000 10 H 2.151373 2.794578 2.998923 1.295942 0.000000 11 C 2.583115 3.389892 2.636287 1.503495 2.245799 12 H 2.906869 3.556841 2.624338 2.140160 3.191945 13 H 3.505156 4.224370 3.699242 2.144501 2.552698 14 H 2.797963 3.800697 2.692881 2.142522 2.509028 15 C 2.518690 2.562067 2.908268 3.863736 3.792201 16 H 2.764830 2.375136 3.332311 4.031651 4.006269 17 H 2.750721 2.788085 2.725147 4.242887 4.439774 18 H 3.471626 3.607819 3.862878 4.690783 4.378562 19 O 2.390073 2.740463 3.328573 2.789593 2.011985 20 O 2.829323 3.427594 3.716629 2.477371 1.245104 21 O 2.455447 2.474273 3.101236 1.385127 2.175083 22 H 2.544495 2.219663 3.369136 1.928755 2.417604 11 12 13 14 15 11 C 0.000000 12 H 1.093207 0.000000 13 H 1.088411 1.768882 0.000000 14 H 1.088456 1.769616 1.770967 0.000000 15 C 4.916647 5.325395 5.804661 4.768490 0.000000 16 H 5.292914 5.665116 6.121790 5.351689 1.089619 17 H 5.111270 5.322797 6.104220 4.916539 1.089844 18 H 5.685770 6.195902 6.520530 5.403162 1.089075 19 O 3.956668 4.752163 4.500956 3.926391 2.331658 20 O 3.343686 4.331042 3.608661 3.306873 3.588251 21 O 2.361154 2.671971 2.589577 3.302755 4.701269 22 H 3.203219 3.539527 3.485206 4.039681 4.405244 16 17 18 19 20 16 H 0.000000 17 H 1.769678 0.000000 18 H 1.769770 1.769290 0.000000 19 O 2.527614 3.293713 2.628398 0.000000 20 O 3.865508 4.428570 3.876810 1.386793 0.000000 21 O 4.565144 5.105717 5.592094 3.589499 3.312769 22 H 4.067340 4.905972 5.280972 3.332906 3.320192 21 22 21 O 0.000000 22 H 0.959162 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440667 1.485707 -0.172026 2 1 0 1.561846 1.858413 -1.189336 3 1 0 0.636122 2.034596 0.310009 4 1 0 2.359026 1.678395 0.381310 5 6 0 1.160557 -0.010884 -0.204395 6 6 0 -0.151772 -0.357147 -0.946200 7 1 0 -0.117478 -1.414902 -1.212455 8 1 0 -0.191582 0.209185 -1.880376 9 6 0 -1.415378 -0.100217 -0.132855 10 1 0 -0.877848 0.061390 1.035225 11 6 0 -2.175998 1.162206 -0.429911 12 1 0 -2.615756 1.107540 -1.429274 13 1 0 -2.979243 1.304742 0.290590 14 1 0 -1.512472 2.024241 -0.392951 15 6 0 2.329161 -0.769747 -0.810064 16 1 0 2.169037 -1.844900 -0.734730 17 1 0 2.437520 -0.507701 -1.862371 18 1 0 3.253990 -0.518388 -0.292770 19 8 0 1.036726 -0.551463 1.118301 20 8 0 0.078881 0.159035 1.826060 21 8 0 -2.295630 -1.167522 -0.065073 22 1 0 -1.806391 -1.972518 0.115530 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3514925 1.1307711 1.1221201 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2144078391 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1992281634 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.95D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 -0.032589 0.000646 -0.002135 Ang= -3.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013961901 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040245 -0.000014590 0.000181341 2 1 0.000089543 -0.000027903 0.000001711 3 1 0.000275259 -0.000010415 -0.000050818 4 1 -0.000030156 -0.000019607 0.000070250 5 6 0.000086678 0.000098480 0.000018146 6 6 -0.000126337 0.000196890 0.000053708 7 1 -0.000001357 -0.000035267 0.000216559 8 1 -0.000005189 -0.000184463 -0.000087525 9 6 0.000023302 -0.000126957 0.000111463 10 1 0.000011258 0.000133711 -0.000229774 11 6 -0.000022928 0.000074521 0.000014698 12 1 -0.000011665 -0.000003395 0.000001283 13 1 0.000003185 -0.000019277 -0.000001772 14 1 -0.000258704 -0.000089622 -0.000064062 15 6 -0.000000047 0.000111642 -0.000123418 16 1 0.000010320 -0.000001611 0.000030591 17 1 -0.000020454 -0.000029019 0.000001099 18 1 -0.000000063 0.000021063 -0.000024122 19 8 -0.000154957 0.000167645 0.000071265 20 8 0.000182932 -0.000356135 -0.000123049 21 8 0.000019915 0.000045264 -0.000048997 22 1 -0.000030289 0.000069045 -0.000018576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356135 RMS 0.000106851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443473 RMS 0.000125832 Search for a saddle point. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06577 -0.00042 0.00169 0.00199 0.00264 Eigenvalues --- 0.00395 0.00563 0.01632 0.02744 0.03162 Eigenvalues --- 0.03593 0.03623 0.03953 0.04333 0.04357 Eigenvalues --- 0.04370 0.04438 0.04491 0.04609 0.05118 Eigenvalues --- 0.06270 0.06824 0.07542 0.09031 0.09835 Eigenvalues --- 0.11368 0.12008 0.12043 0.12274 0.12354 Eigenvalues --- 0.13703 0.14210 0.14376 0.14768 0.14909 Eigenvalues --- 0.15734 0.15947 0.17606 0.18223 0.21439 Eigenvalues --- 0.22734 0.23727 0.24909 0.27499 0.28225 Eigenvalues --- 0.29120 0.31396 0.32076 0.32187 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33371 0.33436 Eigenvalues --- 0.33744 0.33814 0.34223 0.38310 0.49694 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72012 -0.64294 -0.12112 0.07565 -0.07174 A19 D33 D36 D45 D39 1 0.06597 -0.06339 -0.05639 -0.05450 -0.05314 RFO step: Lambda0=3.347742100D-07 Lambda=-4.88723150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07011332 RMS(Int)= 0.01449372 Iteration 2 RMS(Cart)= 0.01040332 RMS(Int)= 0.00090245 Iteration 3 RMS(Cart)= 0.00015502 RMS(Int)= 0.00089693 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00089693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00000 0.00000 0.00010 0.00010 2.06026 R2 2.05358 -0.00023 0.00000 -0.00216 -0.00216 2.05141 R3 2.05858 0.00001 0.00000 0.00008 0.00008 2.05866 R4 2.87791 -0.00002 0.00000 -0.00162 -0.00162 2.87629 R5 2.92290 0.00023 0.00000 0.00133 0.00225 2.92515 R6 2.87111 -0.00001 0.00000 0.00002 0.00002 2.87113 R7 2.71035 -0.00011 0.00000 -0.00134 -0.00049 2.70985 R8 2.06224 -0.00001 0.00000 -0.00017 -0.00017 2.06206 R9 2.06578 -0.00001 0.00000 -0.00095 -0.00095 2.06483 R10 2.88098 0.00002 0.00000 0.00189 0.00128 2.88225 R11 2.44898 -0.00008 0.00000 0.00424 0.00293 2.45191 R12 2.84119 0.00013 0.00000 -0.00011 -0.00011 2.84108 R13 2.61751 -0.00009 0.00000 0.00010 0.00010 2.61761 R14 2.35291 0.00014 0.00000 -0.00343 -0.00440 2.34850 R15 2.06586 0.00000 0.00000 0.00028 0.00028 2.06614 R16 2.05680 -0.00001 0.00000 -0.00020 -0.00020 2.05660 R17 2.05688 -0.00023 0.00000 -0.00190 -0.00190 2.05499 R18 2.05908 0.00000 0.00000 0.00019 0.00019 2.05927 R19 2.05951 -0.00001 0.00000 -0.00036 -0.00036 2.05915 R20 2.05805 -0.00001 0.00000 0.00001 0.00001 2.05806 R21 2.62066 -0.00025 0.00000 -0.00082 0.00005 2.62071 R22 1.81255 -0.00008 0.00000 0.00016 0.00016 1.81272 A1 1.90026 -0.00002 0.00000 0.00007 0.00006 1.90032 A2 1.89633 0.00002 0.00000 0.00037 0.00033 1.89666 A3 1.91407 -0.00003 0.00000 -0.00383 -0.00385 1.91022 A4 1.88545 -0.00010 0.00000 -0.00288 -0.00286 1.88259 A5 1.94939 0.00022 0.00000 0.01363 0.01364 1.96303 A6 1.91737 -0.00010 0.00000 -0.00756 -0.00756 1.90981 A7 1.96735 0.00044 0.00000 0.01104 0.01081 1.97817 A8 1.93675 -0.00027 0.00000 -0.00493 -0.00484 1.93191 A9 1.94622 -0.00006 0.00000 -0.00052 -0.00094 1.94529 A10 1.92793 -0.00011 0.00000 -0.00204 -0.00198 1.92596 A11 1.85945 -0.00021 0.00000 -0.01021 -0.00988 1.84957 A12 1.81913 0.00019 0.00000 0.00601 0.00623 1.82537 A13 1.88319 -0.00017 0.00000 -0.01092 -0.00983 1.87336 A14 1.90156 0.00003 0.00000 0.00839 0.00858 1.91014 A15 1.99286 0.00023 0.00000 0.00270 0.00033 1.99319 A16 1.87004 0.00004 0.00000 0.00129 0.00102 1.87105 A17 1.89606 -0.00012 0.00000 -0.01039 -0.01020 1.88586 A18 1.91603 -0.00003 0.00000 0.00842 0.00947 1.92550 A19 1.72955 -0.00024 0.00000 -0.00602 -0.00884 1.72071 A20 2.04363 0.00030 0.00000 0.01104 0.01177 2.05540 A21 2.00753 0.00002 0.00000 -0.00480 -0.00435 2.00317 A22 1.85794 0.00019 0.00000 0.02550 0.02710 1.88504 A23 1.89186 0.00006 0.00000 -0.01984 -0.01956 1.87230 A24 1.91257 -0.00030 0.00000 -0.00572 -0.00633 1.90625 A25 2.69282 0.00005 0.00000 0.01531 0.00894 2.70176 A26 1.91998 -0.00004 0.00000 -0.00133 -0.00134 1.91865 A27 1.93106 -0.00007 0.00000 -0.00321 -0.00322 1.92785 A28 1.92824 0.00025 0.00000 0.00832 0.00832 1.93656 A29 1.89107 0.00001 0.00000 -0.00140 -0.00140 1.88967 A30 1.89216 -0.00009 0.00000 -0.00259 -0.00259 1.88958 A31 1.90043 -0.00007 0.00000 0.00004 0.00004 1.90047 A32 1.93077 -0.00001 0.00000 -0.00223 -0.00224 1.92854 A33 1.91909 0.00000 0.00000 -0.00059 -0.00060 1.91849 A34 1.92680 0.00000 0.00000 0.00296 0.00296 1.92976 A35 1.89507 0.00000 0.00000 -0.00085 -0.00086 1.89421 A36 1.89620 0.00000 0.00000 0.00005 0.00005 1.89625 A37 1.89515 0.00000 0.00000 0.00067 0.00067 1.89583 A38 1.91473 0.00002 0.00000 -0.00416 -0.00503 1.90970 A39 1.73796 0.00005 0.00000 0.00367 -0.00034 1.73763 A40 1.90897 -0.00002 0.00000 -0.00211 -0.00211 1.90686 D1 -1.08352 -0.00007 0.00000 -0.13265 -0.13264 -1.21616 D2 1.08935 -0.00009 0.00000 -0.13084 -0.13087 0.95848 D3 3.10903 -0.00006 0.00000 -0.12679 -0.12674 2.98229 D4 1.02473 0.00003 0.00000 -0.12625 -0.12624 0.89849 D5 -3.08559 0.00002 0.00000 -0.12444 -0.12447 3.07313 D6 -1.06591 0.00004 0.00000 -0.12039 -0.12034 -1.18625 D7 3.11657 -0.00001 0.00000 -0.12611 -0.12613 2.99044 D8 -0.99375 -0.00003 0.00000 -0.12430 -0.12435 -1.11810 D9 1.02593 0.00000 0.00000 -0.12025 -0.12022 0.90570 D10 2.82165 0.00001 0.00000 0.01090 0.01096 2.83261 D11 0.79699 0.00004 0.00000 0.01084 0.01060 0.80758 D12 -1.35190 -0.00011 0.00000 -0.00840 -0.00867 -1.36057 D13 0.64396 0.00013 0.00000 0.01073 0.01079 0.65475 D14 -1.38071 0.00015 0.00000 0.01068 0.01043 -1.37028 D15 2.75360 0.00000 0.00000 -0.00856 -0.00884 2.74476 D16 -1.32147 0.00007 0.00000 0.01008 0.00964 -1.31183 D17 2.93705 0.00009 0.00000 0.01002 0.00928 2.94633 D18 0.78817 -0.00006 0.00000 -0.00922 -0.00999 0.77818 D19 3.03718 -0.00015 0.00000 -0.05918 -0.05923 2.97795 D20 -1.15294 -0.00015 0.00000 -0.06205 -0.06209 -1.21503 D21 0.93772 -0.00015 0.00000 -0.05973 -0.05977 0.87794 D22 -1.05096 0.00014 0.00000 -0.04998 -0.05022 -1.10118 D23 1.04210 0.00014 0.00000 -0.05285 -0.05308 0.98902 D24 3.13276 0.00014 0.00000 -0.05052 -0.05076 3.08200 D25 0.94017 -0.00005 0.00000 -0.05956 -0.05928 0.88088 D26 3.03323 -0.00006 0.00000 -0.06243 -0.06215 2.97108 D27 -1.15930 -0.00005 0.00000 -0.06011 -0.05982 -1.21912 D28 0.94797 0.00037 0.00000 -0.01902 -0.01898 0.92899 D29 -1.20532 0.00000 0.00000 -0.02555 -0.02520 -1.23052 D30 3.03860 0.00013 0.00000 -0.02158 -0.02151 3.01709 D31 -0.23087 0.00004 0.00000 0.07812 0.07705 -0.15383 D32 1.75588 0.00023 0.00000 0.10917 0.10870 1.86458 D33 -2.24332 0.00010 0.00000 0.10686 0.10667 -2.13665 D34 1.87160 -0.00011 0.00000 0.05846 0.05755 1.92915 D35 -2.42482 0.00008 0.00000 0.08951 0.08920 -2.33563 D36 -0.14085 -0.00005 0.00000 0.08720 0.08717 -0.05368 D37 -2.37189 -0.00015 0.00000 0.05877 0.05815 -2.31374 D38 -0.38514 0.00004 0.00000 0.08982 0.08980 -0.29533 D39 1.89884 -0.00009 0.00000 0.08751 0.08777 1.98662 D40 0.07358 0.00000 0.00000 -0.27842 -0.27844 -0.20486 D41 -2.05367 -0.00029 0.00000 -0.29745 -0.29777 -2.35145 D42 2.17339 -0.00007 0.00000 -0.29422 -0.29447 1.87892 D43 1.18017 0.00004 0.00000 -0.01179 -0.01108 1.16910 D44 -3.01416 -0.00002 0.00000 -0.01641 -0.01570 -3.02985 D45 -0.90825 0.00002 0.00000 -0.01299 -0.01227 -0.92053 D46 3.09387 0.00002 0.00000 0.00284 0.00210 3.09597 D47 -1.10047 -0.00004 0.00000 -0.00178 -0.00252 -1.10298 D48 1.00544 -0.00001 0.00000 0.00164 0.00091 1.00635 D49 -1.14694 0.00004 0.00000 -0.00945 -0.00944 -1.15638 D50 0.94192 -0.00002 0.00000 -0.01408 -0.01406 0.92786 D51 3.04782 0.00002 0.00000 -0.01065 -0.01064 3.03718 D52 0.78601 -0.00013 0.00000 0.01951 0.01835 0.80436 D53 -1.13075 0.00011 0.00000 0.04158 0.04303 -1.08772 D54 3.13149 0.00002 0.00000 0.02532 0.02504 -3.12666 D55 -0.43858 -0.00011 0.00000 0.25219 0.25209 -0.18649 D56 0.94207 0.00022 0.00000 -0.02498 -0.02536 0.91671 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.361243 0.001800 NO RMS Displacement 0.076076 0.001200 NO Predicted change in Energy=-2.659435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484244 1.470798 -0.164826 2 1 0 1.748120 1.815269 -1.164994 3 1 0 0.651380 2.062503 0.202143 4 1 0 2.332308 1.640590 0.497553 5 6 0 1.166219 -0.017025 -0.208755 6 6 0 -0.152047 -0.340672 -0.952727 7 1 0 -0.130111 -1.401720 -1.206515 8 1 0 -0.185372 0.215773 -1.892495 9 6 0 -1.412383 -0.076134 -0.135491 10 1 0 -0.853449 0.162988 1.010763 11 6 0 -2.247780 1.118475 -0.503374 12 1 0 -2.697714 0.969465 -1.488654 13 1 0 -3.048826 1.259672 0.219675 14 1 0 -1.641956 2.020865 -0.538301 15 6 0 2.320848 -0.795028 -0.816965 16 1 0 2.163773 -1.866726 -0.697461 17 1 0 2.398605 -0.572941 -1.880909 18 1 0 3.259775 -0.524908 -0.335773 19 8 0 1.018991 -0.561111 1.109816 20 8 0 0.091712 0.189170 1.817283 21 8 0 -2.237808 -1.176013 0.030841 22 1 0 -1.706771 -1.935446 0.278666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090242 0.000000 3 H 1.085561 1.770036 0.000000 4 H 1.089397 1.770832 1.758066 0.000000 5 C 1.522067 2.147162 2.181360 2.146234 0.000000 6 C 2.565085 2.881627 2.784685 3.492954 1.547924 7 H 3.455810 3.725386 3.820456 4.268841 2.143217 8 H 2.710636 2.612669 2.915145 3.752484 2.171629 9 C 3.283947 3.824404 2.991134 4.167805 2.580320 10 H 2.925267 3.772548 2.554708 3.549048 2.366155 11 C 3.763875 4.109804 3.129548 4.717167 3.609924 12 H 4.415046 4.537134 3.907679 5.449454 4.188232 13 H 4.554244 5.023613 3.786340 5.401751 4.424942 14 H 3.196120 3.453641 2.410266 4.124606 3.485319 15 C 2.501831 2.694956 3.462829 2.767728 1.519334 16 H 3.447395 3.734761 4.305283 3.709141 2.157624 17 H 2.820969 2.576667 3.786484 3.249798 2.150329 18 H 2.676673 2.906740 3.713189 2.498801 2.158021 19 O 2.443323 3.369506 2.800421 2.635745 1.433993 20 O 2.740523 3.779135 2.535997 2.978015 2.302588 21 O 4.571386 5.124980 4.343355 5.388602 3.603895 22 H 4.688471 5.299839 4.642233 5.399083 3.488838 6 7 8 9 10 6 C 0.000000 7 H 1.091198 0.000000 8 H 1.092659 1.757813 0.000000 9 C 1.525223 2.132720 2.162828 0.000000 10 H 2.144979 2.808532 2.979601 1.297493 0.000000 11 C 2.592900 3.366054 2.645384 1.503435 2.269301 12 H 2.912748 3.506381 2.653866 2.139253 3.209175 13 H 3.510977 4.199515 3.708147 2.142070 2.578413 14 H 2.822842 3.800826 2.685858 2.147642 2.544219 15 C 2.517951 2.554804 2.908543 3.862413 3.786100 16 H 2.785143 2.395260 3.359076 4.038679 4.017637 17 H 2.724205 2.745193 2.701692 4.221011 4.413526 18 H 3.472046 3.608090 3.852405 4.697933 4.382348 19 O 2.382018 2.718906 3.326847 2.774450 2.010016 20 O 2.830743 3.423958 3.720206 2.479116 1.242775 21 O 2.452672 2.454462 3.138277 1.385181 2.160931 22 H 2.544956 2.230804 3.414138 1.927494 2.380662 11 12 13 14 15 11 C 0.000000 12 H 1.093354 0.000000 13 H 1.088306 1.768018 0.000000 14 H 1.087451 1.767269 1.770092 0.000000 15 C 4.963084 5.361956 5.842073 4.869366 0.000000 16 H 5.330188 5.683663 6.147088 5.442635 1.089721 17 H 5.132971 5.339040 6.119267 4.985635 1.089653 18 H 5.749953 6.249317 6.579642 5.527110 1.089079 19 O 4.011881 4.786294 4.544748 4.057528 2.337100 20 O 3.423782 4.395336 3.682568 3.451013 3.588447 21 O 2.355877 2.668980 2.574095 3.301362 4.652448 22 H 3.198549 3.541737 3.466031 4.040302 4.326971 16 17 18 19 20 16 H 0.000000 17 H 1.769060 0.000000 18 H 1.769890 1.769566 0.000000 19 O 2.506274 3.293617 2.666862 0.000000 20 O 3.852802 4.424837 3.896431 1.386822 0.000000 21 O 4.514580 5.051219 5.548131 3.485546 3.237555 22 H 3.992325 4.834697 5.199397 3.163761 3.180547 21 22 21 O 0.000000 22 H 0.959248 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471748 1.469690 0.270503 2 1 0 1.734314 2.088532 -0.587821 3 1 0 0.634760 1.926096 0.789721 4 1 0 2.318098 1.447028 0.956043 5 6 0 1.163344 0.055361 -0.199865 6 6 0 -0.152133 -0.048678 -1.009039 7 1 0 -0.123139 -0.991934 -1.556888 8 1 0 -0.188182 0.754092 -1.749421 9 6 0 -1.414890 -0.037522 -0.153689 10 1 0 -0.858551 -0.134498 1.014459 11 6 0 -2.257621 1.207464 -0.165145 12 1 0 -2.705689 1.345148 -1.152921 13 1 0 -3.060218 1.130251 0.565804 14 1 0 -1.657585 2.085405 0.062289 15 6 0 2.323509 -0.508280 -1.002798 16 1 0 2.173225 -1.570038 -1.196640 17 1 0 2.400805 0.010564 -1.957875 18 1 0 3.260239 -0.382255 -0.461736 19 8 0 1.018418 -0.845464 0.906411 20 8 0 0.085687 -0.335550 1.797071 21 8 0 -2.233372 -1.143669 -0.312591 22 1 0 -1.697685 -1.939138 -0.291940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3595621 1.1328377 1.1152752 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1719407707 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1568682602 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991044 -0.133457 -0.000151 -0.004575 Ang= -15.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013710752 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218970 0.000020501 -0.000373159 2 1 -0.000349445 0.000177839 -0.000037993 3 1 -0.001015608 0.000144245 0.000157049 4 1 0.000198429 0.000075386 -0.000310848 5 6 -0.000356095 -0.000513956 -0.000215958 6 6 0.000411490 -0.000412772 -0.000113181 7 1 -0.000008662 0.000115075 -0.000754771 8 1 0.000026987 0.000626471 0.000310736 9 6 -0.000127168 0.000195779 -0.000446497 10 1 -0.000574350 -0.000553582 0.001003366 11 6 0.000285367 -0.000235366 -0.000017356 12 1 -0.000012020 -0.000058887 0.000021111 13 1 0.000004170 0.000054377 0.000033111 14 1 0.000955296 0.000394182 0.000148548 15 6 -0.000019707 -0.000498120 0.000565775 16 1 -0.000003833 -0.000024387 -0.000082760 17 1 0.000070273 0.000093462 -0.000024934 18 1 0.000016835 -0.000047637 0.000077456 19 8 0.000218447 -0.000135360 -0.000092296 20 8 -0.000117497 0.000934927 -0.000129771 21 8 0.000099131 -0.000178029 0.000197152 22 1 0.000078991 -0.000174147 0.000085218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015608 RMS 0.000353745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505446 RMS 0.000437279 Search for a saddle point. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06573 0.00047 0.00166 0.00198 0.00262 Eigenvalues --- 0.00436 0.00563 0.01631 0.02743 0.03162 Eigenvalues --- 0.03581 0.03635 0.03946 0.04334 0.04357 Eigenvalues --- 0.04369 0.04439 0.04490 0.04608 0.05092 Eigenvalues --- 0.06269 0.06823 0.07541 0.09009 0.09813 Eigenvalues --- 0.11392 0.12009 0.12042 0.12271 0.12354 Eigenvalues --- 0.13708 0.14213 0.14392 0.14769 0.14909 Eigenvalues --- 0.15733 0.15947 0.17601 0.18231 0.21451 Eigenvalues --- 0.22717 0.23732 0.24905 0.27498 0.28215 Eigenvalues --- 0.29120 0.31389 0.32077 0.32185 0.32670 Eigenvalues --- 0.32950 0.33086 0.33154 0.33371 0.33433 Eigenvalues --- 0.33744 0.33820 0.34237 0.38317 0.49698 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.71975 -0.64258 -0.12457 0.07659 -0.07326 A19 D33 D36 D45 R13 1 0.06790 -0.06019 -0.05595 -0.05340 0.05294 RFO step: Lambda0=1.672438035D-06 Lambda=-4.24485995D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03865989 RMS(Int)= 0.00091321 Iteration 2 RMS(Cart)= 0.00107319 RMS(Int)= 0.00017018 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00017017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 0.00001 0.00000 -0.00006 -0.00006 2.06020 R2 2.05141 0.00091 0.00000 0.00217 0.00217 2.05359 R3 2.05866 -0.00002 0.00000 -0.00012 -0.00012 2.05854 R4 2.87629 0.00019 0.00000 0.00147 0.00147 2.87775 R5 2.92515 -0.00083 0.00000 -0.00194 -0.00175 2.92340 R6 2.87113 0.00008 0.00000 -0.00034 -0.00034 2.87079 R7 2.70985 0.00020 0.00000 -0.00009 0.00005 2.70990 R8 2.06206 0.00006 0.00000 -0.00002 -0.00002 2.06205 R9 2.06483 0.00005 0.00000 0.00040 0.00040 2.06522 R10 2.88225 -0.00018 0.00000 -0.00011 -0.00019 2.88206 R11 2.45191 0.00006 0.00000 -0.00253 -0.00277 2.44913 R12 2.84108 -0.00061 0.00000 -0.00042 -0.00042 2.84066 R13 2.61761 0.00021 0.00000 -0.00039 -0.00039 2.61723 R14 2.34850 -0.00050 0.00000 0.00340 0.00320 2.35171 R15 2.06614 -0.00001 0.00000 -0.00014 -0.00014 2.06600 R16 2.05660 0.00003 0.00000 0.00016 0.00016 2.05676 R17 2.05499 0.00085 0.00000 0.00205 0.00205 2.05704 R18 2.05927 0.00002 0.00000 -0.00009 -0.00009 2.05919 R19 2.05915 0.00005 0.00000 0.00030 0.00030 2.05945 R20 2.05806 0.00004 0.00000 0.00004 0.00004 2.05810 R21 2.62071 0.00037 0.00000 -0.00046 -0.00032 2.62039 R22 1.81272 0.00020 0.00000 0.00006 0.00006 1.81277 A1 1.90032 0.00003 0.00000 -0.00096 -0.00098 1.89934 A2 1.89666 -0.00012 0.00000 -0.00003 -0.00005 1.89661 A3 1.91022 0.00017 0.00000 0.00183 0.00181 1.91203 A4 1.88259 0.00032 0.00000 0.00272 0.00273 1.88532 A5 1.96303 -0.00074 0.00000 -0.00967 -0.00967 1.95337 A6 1.90981 0.00036 0.00000 0.00634 0.00634 1.91615 A7 1.97817 -0.00151 0.00000 -0.01186 -0.01191 1.96626 A8 1.93191 0.00096 0.00000 0.00498 0.00502 1.93692 A9 1.94529 0.00016 0.00000 0.00132 0.00124 1.94653 A10 1.92596 0.00039 0.00000 0.00333 0.00334 1.92930 A11 1.84957 0.00072 0.00000 0.00766 0.00775 1.85732 A12 1.82537 -0.00067 0.00000 -0.00474 -0.00471 1.82065 A13 1.87336 0.00058 0.00000 0.01025 0.01043 1.88380 A14 1.91014 -0.00010 0.00000 -0.00786 -0.00791 1.90223 A15 1.99319 -0.00080 0.00000 -0.00168 -0.00209 1.99110 A16 1.87105 -0.00015 0.00000 -0.00049 -0.00049 1.87057 A17 1.88586 0.00037 0.00000 0.00840 0.00837 1.89424 A18 1.92550 0.00015 0.00000 -0.00774 -0.00760 1.91790 A19 1.72071 0.00083 0.00000 0.00965 0.00906 1.72977 A20 2.05540 -0.00113 0.00000 -0.01010 -0.00999 2.04541 A21 2.00317 -0.00001 0.00000 0.00343 0.00351 2.00668 A22 1.88504 -0.00065 0.00000 -0.01973 -0.01942 1.86563 A23 1.87230 -0.00024 0.00000 0.00888 0.00890 1.88120 A24 1.90625 0.00113 0.00000 0.00748 0.00741 1.91366 A25 2.70176 -0.00029 0.00000 -0.00327 -0.00443 2.69734 A26 1.91865 0.00009 0.00000 0.00183 0.00182 1.92047 A27 1.92785 0.00020 0.00000 0.00309 0.00309 1.93094 A28 1.93656 -0.00090 0.00000 -0.00817 -0.00817 1.92840 A29 1.88967 0.00000 0.00000 0.00115 0.00114 1.89080 A30 1.88958 0.00036 0.00000 0.00200 0.00200 1.89157 A31 1.90047 0.00028 0.00000 0.00028 0.00028 1.90075 A32 1.92854 0.00007 0.00000 0.00087 0.00087 1.92941 A33 1.91849 -0.00001 0.00000 0.00054 0.00054 1.91903 A34 1.92976 -0.00003 0.00000 -0.00161 -0.00161 1.92814 A35 1.89421 -0.00001 0.00000 0.00042 0.00042 1.89463 A36 1.89625 -0.00002 0.00000 0.00015 0.00015 1.89640 A37 1.89583 0.00000 0.00000 -0.00036 -0.00036 1.89547 A38 1.90970 -0.00001 0.00000 0.00418 0.00390 1.91360 A39 1.73763 -0.00001 0.00000 0.00056 -0.00028 1.73735 A40 1.90686 0.00007 0.00000 0.00061 0.00061 1.90747 D1 -1.21616 0.00024 0.00000 0.07317 0.07318 -1.14298 D2 0.95848 0.00037 0.00000 0.07252 0.07251 1.03099 D3 2.98229 0.00024 0.00000 0.07057 0.07057 3.05285 D4 0.89849 -0.00010 0.00000 0.06681 0.06683 0.96532 D5 3.07313 0.00003 0.00000 0.06617 0.06617 3.13929 D6 -1.18625 -0.00010 0.00000 0.06421 0.06422 -1.12203 D7 2.99044 0.00007 0.00000 0.06832 0.06832 3.05876 D8 -1.11810 0.00020 0.00000 0.06767 0.06765 -1.05045 D9 0.90570 0.00007 0.00000 0.06571 0.06570 0.97141 D10 2.83261 -0.00003 0.00000 -0.02050 -0.02051 2.81210 D11 0.80758 -0.00012 0.00000 -0.02143 -0.02145 0.78613 D12 -1.36057 0.00035 0.00000 -0.00384 -0.00390 -1.36446 D13 0.65475 -0.00047 0.00000 -0.02079 -0.02080 0.63395 D14 -1.37028 -0.00056 0.00000 -0.02172 -0.02174 -1.39202 D15 2.74476 -0.00009 0.00000 -0.00413 -0.00419 2.74057 D16 -1.31183 -0.00025 0.00000 -0.02082 -0.02095 -1.33278 D17 2.94633 -0.00034 0.00000 -0.02175 -0.02190 2.92443 D18 0.77818 0.00013 0.00000 -0.00416 -0.00434 0.77384 D19 2.97795 0.00047 0.00000 0.03202 0.03201 3.00997 D20 -1.21503 0.00049 0.00000 0.03344 0.03343 -1.18160 D21 0.87794 0.00047 0.00000 0.03232 0.03231 0.91025 D22 -1.10118 -0.00049 0.00000 0.02277 0.02271 -1.07847 D23 0.98902 -0.00047 0.00000 0.02418 0.02413 1.01315 D24 3.08200 -0.00049 0.00000 0.02306 0.02301 3.10500 D25 0.88088 0.00017 0.00000 0.03065 0.03071 0.91160 D26 2.97108 0.00019 0.00000 0.03206 0.03213 3.00321 D27 -1.21912 0.00017 0.00000 0.03094 0.03101 -1.18812 D28 0.92899 -0.00122 0.00000 0.00411 0.00412 0.93311 D29 -1.23052 0.00006 0.00000 0.01285 0.01292 -1.21759 D30 3.01709 -0.00038 0.00000 0.00791 0.00792 3.02502 D31 -0.15383 -0.00009 0.00000 -0.02620 -0.02640 -0.18023 D32 1.86458 -0.00081 0.00000 -0.04789 -0.04801 1.81657 D33 -2.13665 -0.00028 0.00000 -0.04326 -0.04334 -2.17999 D34 1.92915 0.00040 0.00000 -0.00844 -0.00859 1.92056 D35 -2.33563 -0.00032 0.00000 -0.03014 -0.03020 -2.36583 D36 -0.05368 0.00022 0.00000 -0.02551 -0.02552 -0.07920 D37 -2.31374 0.00052 0.00000 -0.00843 -0.00856 -2.32230 D38 -0.29533 -0.00019 0.00000 -0.03013 -0.03017 -0.32550 D39 1.98662 0.00034 0.00000 -0.02550 -0.02549 1.96113 D40 -0.20486 -0.00003 0.00000 0.12265 0.12258 -0.08228 D41 -2.35145 0.00109 0.00000 0.13701 0.13695 -2.21449 D42 1.87892 0.00023 0.00000 0.13380 0.13377 2.01269 D43 1.16910 -0.00004 0.00000 0.00994 0.01002 1.17912 D44 -3.02985 0.00014 0.00000 0.01445 0.01454 -3.01531 D45 -0.92053 0.00003 0.00000 0.01146 0.01154 -0.90899 D46 3.09597 -0.00006 0.00000 0.00309 0.00302 3.09899 D47 -1.10298 0.00012 0.00000 0.00761 0.00754 -1.09544 D48 1.00635 0.00001 0.00000 0.00461 0.00454 1.01089 D49 -1.15638 -0.00010 0.00000 0.00679 0.00677 -1.14960 D50 0.92786 0.00007 0.00000 0.01130 0.01130 0.93915 D51 3.03718 -0.00003 0.00000 0.00831 0.00830 3.04548 D52 0.80436 0.00048 0.00000 -0.00344 -0.00366 0.80069 D53 -1.08772 -0.00037 0.00000 -0.02194 -0.02165 -1.10938 D54 -3.12666 -0.00006 0.00000 -0.00741 -0.00747 -3.13413 D55 -0.18649 0.00033 0.00000 -0.11557 -0.11553 -0.30202 D56 0.91671 -0.00076 0.00000 0.01291 0.01291 0.92961 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.195981 0.001800 NO RMS Displacement 0.038809 0.001200 NO Predicted change in Energy=-2.388119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456789 1.476789 -0.190844 2 1 0 1.644412 1.822435 -1.207644 3 1 0 0.632103 2.047904 0.227084 4 1 0 2.342211 1.672317 0.412848 5 6 0 1.163191 -0.017400 -0.206531 6 6 0 -0.150002 -0.358947 -0.949549 7 1 0 -0.121631 -1.417569 -1.212621 8 1 0 -0.186440 0.205160 -1.884865 9 6 0 -1.412352 -0.095489 -0.135269 10 1 0 -0.868561 0.127840 1.019763 11 6 0 -2.212669 1.127919 -0.485146 12 1 0 -2.661158 1.011549 -1.475384 13 1 0 -3.012296 1.282581 0.236844 14 1 0 -1.574475 2.009642 -0.498872 15 6 0 2.327405 -0.794247 -0.797249 16 1 0 2.168380 -1.866325 -0.684326 17 1 0 2.424945 -0.568062 -1.858858 18 1 0 3.257220 -0.525471 -0.297906 19 8 0 1.025265 -0.540547 1.121514 20 8 0 0.082853 0.200127 1.818695 21 8 0 -2.259183 -1.183145 -0.000952 22 1 0 -1.744249 -1.959217 0.228767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090210 0.000000 3 H 1.086712 1.770325 0.000000 4 H 1.089333 1.770721 1.760694 0.000000 5 C 1.522842 2.149139 2.176133 2.151479 0.000000 6 C 2.554865 2.836364 2.790893 3.491888 1.546998 7 H 3.451485 3.690062 3.827580 4.273179 2.150222 8 H 2.680849 2.535000 2.919939 3.718347 2.165143 9 C 3.272173 3.764602 2.984162 4.185966 2.577711 10 H 2.948302 3.761387 2.562611 3.614251 2.377584 11 C 3.697736 3.985152 3.073495 4.674366 3.575726 12 H 4.338661 4.389437 3.849415 5.388482 4.158650 13 H 4.493702 4.905397 3.723904 5.371557 4.395591 14 H 3.093117 3.301308 2.323244 4.035524 3.418944 15 C 2.506652 2.735312 3.464264 2.747451 1.519156 16 H 3.453448 3.762361 4.302558 3.708908 2.158059 17 H 2.810874 2.597650 3.795881 3.191675 2.150683 18 H 2.694821 2.990224 3.713369 2.484488 2.156720 19 O 2.445024 3.375205 2.766706 2.670828 1.434019 20 O 2.748784 3.772145 2.499836 3.041126 2.305642 21 O 4.573812 5.072245 4.341798 5.431180 3.621307 22 H 4.714750 5.277045 4.658763 5.470017 3.523258 6 7 8 9 10 6 C 0.000000 7 H 1.091188 0.000000 8 H 1.092869 1.757659 0.000000 9 C 1.525120 2.138818 2.157391 0.000000 10 H 2.152088 2.815978 2.984650 1.296026 0.000000 11 C 2.584771 3.373599 2.629887 1.503213 2.252007 12 H 2.908723 3.524040 2.634800 2.140317 3.196890 13 H 3.506405 4.212803 3.694313 2.144147 2.557731 14 H 2.800437 3.790246 2.665290 2.142444 2.519076 15 C 2.519965 2.561023 2.915671 3.861639 3.790248 16 H 2.778025 2.392619 3.358203 4.032241 4.012933 17 H 2.738781 2.761219 2.723578 4.233076 4.429213 18 H 3.472971 3.612364 3.861483 4.692146 4.380084 19 O 2.388207 2.744581 3.326053 2.778409 2.010889 20 O 2.833718 3.442038 3.713341 2.478103 1.244470 21 O 2.455155 2.468243 3.126145 1.384977 2.166650 22 H 2.547728 2.236934 3.402756 1.927735 2.397564 11 12 13 14 15 11 C 0.000000 12 H 1.093277 0.000000 13 H 1.088390 1.768751 0.000000 14 H 1.088538 1.769363 1.771221 0.000000 15 C 4.940081 5.348507 5.821939 4.814092 0.000000 16 H 5.310251 5.677356 6.132175 5.391334 1.089675 17 H 5.125515 5.339538 6.113954 4.948684 1.089811 18 H 5.717381 6.227044 6.546895 5.460078 1.089100 19 O 3.981125 4.768920 4.517559 3.985946 2.332720 20 O 3.381996 4.363365 3.640591 3.375232 3.587472 21 O 2.361699 2.674362 2.589118 3.303125 4.671415 22 H 3.203046 3.545462 3.480986 4.038580 4.357549 16 17 18 19 20 16 H 0.000000 17 H 1.769418 0.000000 18 H 1.769967 1.769483 0.000000 19 O 2.515047 3.292792 2.645109 0.000000 20 O 3.858078 4.427178 3.883696 1.386651 0.000000 21 O 4.531782 5.076534 5.563399 3.529938 3.272565 22 H 4.018835 4.865766 5.229503 3.237257 3.244832 21 22 21 O 0.000000 22 H 0.959279 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451989 1.495367 0.050033 2 1 0 1.638915 1.999633 -0.898298 3 1 0 0.626111 1.990566 0.553666 4 1 0 2.336991 1.593593 0.677543 5 6 0 1.161492 0.022340 -0.204629 6 6 0 -0.150974 -0.198607 -0.993185 7 1 0 -0.120401 -1.201438 -1.422239 8 1 0 -0.188563 0.507811 -1.826206 9 6 0 -1.413884 -0.071412 -0.147686 10 1 0 -0.870582 -0.034656 1.028390 11 6 0 -2.216732 1.190577 -0.297589 12 1 0 -2.664958 1.233229 -1.293847 13 1 0 -3.016692 1.226090 0.439563 14 1 0 -1.580368 2.064439 -0.169837 15 6 0 2.327327 -0.647600 -0.911624 16 1 0 2.170525 -1.724257 -0.971747 17 1 0 2.424420 -0.254269 -1.923331 18 1 0 3.256572 -0.460282 -0.375382 19 8 0 1.024626 -0.706838 1.022553 20 8 0 0.080664 -0.089186 1.828929 21 8 0 -2.258459 -1.168276 -0.189425 22 1 0 -1.741921 -1.970050 -0.086657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3530094 1.1333981 1.1206484 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2853980464 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.2702430635 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.91D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997781 0.066553 0.000302 0.001802 Ang= 7.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013948261 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051482 -0.000022560 0.000054149 2 1 -0.000045176 -0.000019837 -0.000030494 3 1 0.000066163 -0.000001228 -0.000003550 4 1 0.000020489 -0.000017699 -0.000016203 5 6 0.000043579 0.000062013 0.000023452 6 6 -0.000028209 0.000019718 -0.000000636 7 1 0.000007988 -0.000015185 0.000044509 8 1 -0.000015441 -0.000023560 -0.000023731 9 6 0.000098270 0.000217553 -0.000101417 10 1 -0.000050696 -0.000609242 0.000143175 11 6 0.000008218 0.000024876 0.000014257 12 1 0.000001207 0.000018677 -0.000006488 13 1 -0.000009974 0.000011355 -0.000007411 14 1 -0.000031450 -0.000013970 -0.000011296 15 6 0.000013324 0.000016510 0.000022090 16 1 -0.000019304 0.000003097 -0.000019013 17 1 0.000018637 0.000020234 0.000005562 18 1 0.000000707 -0.000025417 0.000013052 19 8 -0.000046417 -0.000001427 0.000041307 20 8 0.000071665 0.000320370 -0.000131307 21 8 -0.000039839 0.000032654 0.000012500 22 1 -0.000012260 0.000003068 -0.000022507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609242 RMS 0.000097389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105669 RMS 0.000026030 Search for a saddle point. Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06590 0.00005 0.00185 0.00196 0.00265 Eigenvalues --- 0.00349 0.00562 0.01632 0.02745 0.03164 Eigenvalues --- 0.03566 0.03639 0.03935 0.04334 0.04357 Eigenvalues --- 0.04368 0.04439 0.04490 0.04608 0.05118 Eigenvalues --- 0.06274 0.06824 0.07544 0.09022 0.09837 Eigenvalues --- 0.11389 0.12009 0.12044 0.12276 0.12354 Eigenvalues --- 0.13711 0.14215 0.14397 0.14769 0.14909 Eigenvalues --- 0.15734 0.15948 0.17611 0.18233 0.21455 Eigenvalues --- 0.22713 0.23737 0.24912 0.27499 0.28229 Eigenvalues --- 0.29122 0.31400 0.32078 0.32187 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33371 0.33435 Eigenvalues --- 0.33747 0.33822 0.34238 0.38337 0.49700 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72055 -0.64137 -0.12331 0.07725 -0.07134 A19 D33 D36 D39 D45 1 0.06746 -0.06649 -0.05971 -0.05565 -0.05353 RFO step: Lambda0=5.743933662D-10 Lambda=-1.44829866D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07338877 RMS(Int)= 0.02155741 Iteration 2 RMS(Cart)= 0.01295180 RMS(Int)= 0.00129439 Iteration 3 RMS(Cart)= 0.00035953 RMS(Int)= 0.00127082 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00127082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06020 0.00002 0.00000 0.00024 0.00024 2.06044 R2 2.05359 -0.00005 0.00000 -0.00228 -0.00228 2.05131 R3 2.05854 0.00000 0.00000 0.00018 0.00018 2.05872 R4 2.87775 -0.00006 0.00000 -0.00123 -0.00123 2.87652 R5 2.92340 0.00005 0.00000 -0.00125 -0.00024 2.92316 R6 2.87079 0.00000 0.00000 0.00131 0.00131 2.87210 R7 2.70990 -0.00001 0.00000 -0.00064 0.00088 2.71078 R8 2.06205 0.00000 0.00000 0.00084 0.00084 2.06289 R9 2.06522 0.00001 0.00000 0.00150 0.00150 2.06673 R10 2.88206 -0.00003 0.00000 -0.00334 -0.00454 2.87752 R11 2.44913 0.00000 0.00000 0.00877 0.00701 2.45614 R12 2.84066 0.00005 0.00000 0.00182 0.00182 2.84248 R13 2.61723 0.00000 0.00000 0.00044 0.00044 2.61766 R14 2.35171 0.00000 0.00000 -0.00278 -0.00400 2.34771 R15 2.06600 0.00000 0.00000 -0.00010 -0.00010 2.06589 R16 2.05676 0.00001 0.00000 0.00007 0.00007 2.05683 R17 2.05704 -0.00003 0.00000 -0.00254 -0.00254 2.05450 R18 2.05919 0.00000 0.00000 -0.00017 -0.00017 2.05901 R19 2.05945 0.00000 0.00000 -0.00007 -0.00007 2.05937 R20 2.05810 0.00000 0.00000 -0.00012 -0.00012 2.05798 R21 2.62039 -0.00004 0.00000 -0.00162 -0.00025 2.62014 R22 1.81277 -0.00001 0.00000 -0.00088 -0.00088 1.81189 A1 1.89934 0.00000 0.00000 0.00252 0.00251 1.90185 A2 1.89661 0.00003 0.00000 -0.00066 -0.00066 1.89595 A3 1.91203 -0.00006 0.00000 0.00265 0.00265 1.91468 A4 1.88532 -0.00001 0.00000 -0.00225 -0.00225 1.88308 A5 1.95337 0.00006 0.00000 0.00162 0.00161 1.95498 A6 1.91615 -0.00002 0.00000 -0.00396 -0.00396 1.91219 A7 1.96626 0.00002 0.00000 0.01661 0.01644 1.98270 A8 1.93692 -0.00003 0.00000 -0.00575 -0.00576 1.93116 A9 1.94653 0.00001 0.00000 -0.00151 -0.00174 1.94478 A10 1.92930 0.00000 0.00000 -0.00755 -0.00732 1.92198 A11 1.85732 -0.00001 0.00000 -0.00340 -0.00346 1.85385 A12 1.82065 0.00001 0.00000 0.00029 0.00053 1.82118 A13 1.88380 -0.00001 0.00000 -0.01588 -0.01437 1.86943 A14 1.90223 0.00000 0.00000 0.00732 0.00847 1.91069 A15 1.99110 0.00002 0.00000 0.00925 0.00471 1.99581 A16 1.87057 0.00001 0.00000 -0.00035 -0.00098 1.86959 A17 1.89424 -0.00002 0.00000 -0.00443 -0.00347 1.89076 A18 1.91790 0.00000 0.00000 0.00313 0.00470 1.92260 A19 1.72977 -0.00004 0.00000 -0.00940 -0.01328 1.71649 A20 2.04541 0.00005 0.00000 0.00410 0.00503 2.05045 A21 2.00668 0.00001 0.00000 -0.00026 0.00085 2.00753 A22 1.86563 0.00002 0.00000 -0.00662 -0.00456 1.86106 A23 1.88120 0.00002 0.00000 0.02405 0.02499 1.90619 A24 1.91366 -0.00005 0.00000 -0.00928 -0.01044 1.90321 A25 2.69734 0.00003 0.00000 -0.00006 -0.00871 2.68862 A26 1.92047 0.00001 0.00000 -0.00352 -0.00352 1.91695 A27 1.93094 0.00002 0.00000 -0.00197 -0.00198 1.92896 A28 1.92840 0.00002 0.00000 0.00780 0.00780 1.93619 A29 1.89080 -0.00001 0.00000 -0.00089 -0.00090 1.88990 A30 1.89157 -0.00002 0.00000 -0.00049 -0.00049 1.89109 A31 1.90075 -0.00002 0.00000 -0.00104 -0.00104 1.89971 A32 1.92941 -0.00002 0.00000 0.00215 0.00215 1.93156 A33 1.91903 0.00000 0.00000 -0.00010 -0.00010 1.91893 A34 1.92814 0.00002 0.00000 -0.00149 -0.00149 1.92665 A35 1.89463 0.00000 0.00000 0.00095 0.00095 1.89558 A36 1.89640 0.00000 0.00000 -0.00086 -0.00086 1.89555 A37 1.89547 -0.00001 0.00000 -0.00067 -0.00067 1.89479 A38 1.91360 -0.00001 0.00000 -0.00033 -0.00027 1.91333 A39 1.73735 0.00000 0.00000 0.00815 0.00306 1.74041 A40 1.90747 0.00001 0.00000 0.00440 0.00440 1.91187 D1 -1.14298 0.00002 0.00000 0.07239 0.07224 -1.07074 D2 1.03099 0.00002 0.00000 0.07050 0.07048 1.10148 D3 3.05285 0.00002 0.00000 0.06634 0.06650 3.11935 D4 0.96532 0.00002 0.00000 0.07842 0.07828 1.04360 D5 3.13929 0.00001 0.00000 0.07653 0.07652 -3.06737 D6 -1.12203 0.00001 0.00000 0.07237 0.07253 -1.04950 D7 3.05876 0.00003 0.00000 0.07398 0.07384 3.13260 D8 -1.05045 0.00003 0.00000 0.07210 0.07208 -0.97837 D9 0.97141 0.00003 0.00000 0.06793 0.06809 1.03950 D10 2.81210 0.00000 0.00000 0.06403 0.06431 2.87641 D11 0.78613 -0.00001 0.00000 0.06918 0.06884 0.85497 D12 -1.36446 -0.00003 0.00000 0.05304 0.05274 -1.31172 D13 0.63395 0.00001 0.00000 0.06500 0.06531 0.69926 D14 -1.39202 0.00001 0.00000 0.07015 0.06983 -1.32219 D15 2.74057 -0.00001 0.00000 0.05400 0.05374 2.79431 D16 -1.33278 0.00001 0.00000 0.07006 0.06995 -1.26284 D17 2.92443 0.00001 0.00000 0.07520 0.07447 2.99890 D18 0.77384 -0.00001 0.00000 0.05906 0.05837 0.83222 D19 3.00997 0.00002 0.00000 0.02998 0.02996 3.03993 D20 -1.18160 0.00001 0.00000 0.03246 0.03245 -1.14916 D21 0.91025 0.00001 0.00000 0.03063 0.03061 0.94086 D22 -1.07847 0.00002 0.00000 0.04174 0.04166 -1.03681 D23 1.01315 0.00002 0.00000 0.04422 0.04414 1.05729 D24 3.10500 0.00002 0.00000 0.04238 0.04230 -3.13588 D25 0.91160 0.00001 0.00000 0.03459 0.03469 0.94629 D26 3.00321 0.00001 0.00000 0.03707 0.03718 3.04039 D27 -1.18812 0.00001 0.00000 0.03523 0.03534 -1.15278 D28 0.93311 0.00003 0.00000 0.03721 0.03739 0.97050 D29 -1.21759 0.00001 0.00000 0.01985 0.02042 -1.19717 D30 3.02502 0.00001 0.00000 0.02973 0.02993 3.05495 D31 -0.18023 -0.00001 0.00000 -0.13025 -0.13079 -0.31102 D32 1.81657 0.00001 0.00000 -0.14248 -0.14266 1.67390 D33 -2.17999 -0.00001 0.00000 -0.15277 -0.15256 -2.33255 D34 1.92056 -0.00002 0.00000 -0.14763 -0.14849 1.77207 D35 -2.36583 -0.00001 0.00000 -0.15986 -0.16036 -2.52619 D36 -0.07920 -0.00002 0.00000 -0.17016 -0.17025 -0.24945 D37 -2.32230 -0.00003 0.00000 -0.14885 -0.14904 -2.47134 D38 -0.32550 -0.00001 0.00000 -0.16109 -0.16091 -0.48641 D39 1.96113 -0.00003 0.00000 -0.17138 -0.17081 1.79032 D40 -0.08228 0.00008 0.00000 0.32895 0.32859 0.24632 D41 -2.21449 0.00004 0.00000 0.33124 0.33070 -1.88379 D42 2.01269 0.00008 0.00000 0.33322 0.33251 2.34520 D43 1.17912 0.00000 0.00000 0.00539 0.00682 1.18594 D44 -3.01531 0.00000 0.00000 0.00077 0.00221 -3.01310 D45 -0.90899 0.00001 0.00000 0.00332 0.00476 -0.90423 D46 3.09899 -0.00001 0.00000 -0.00848 -0.01001 3.08898 D47 -1.09544 -0.00001 0.00000 -0.01310 -0.01462 -1.11006 D48 1.01089 0.00000 0.00000 -0.01055 -0.01208 0.99881 D49 -1.14960 -0.00001 0.00000 0.01148 0.01156 -1.13804 D50 0.93915 0.00000 0.00000 0.00686 0.00695 0.94610 D51 3.04548 0.00000 0.00000 0.00940 0.00949 3.05497 D52 0.80069 -0.00003 0.00000 -0.03550 -0.03711 0.76359 D53 -1.10938 0.00000 0.00000 -0.03857 -0.03666 -1.14603 D54 -3.13413 0.00000 0.00000 -0.03910 -0.03940 3.10966 D55 -0.30202 -0.00011 0.00000 -0.27090 -0.27128 -0.57330 D56 0.92961 0.00004 0.00000 0.01802 0.01648 0.94609 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.296860 0.001800 NO RMS Displacement 0.081184 0.001200 NO Predicted change in Energy=-1.238686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412007 1.492933 -0.224393 2 1 0 1.508619 1.833926 -1.255523 3 1 0 0.613444 2.048254 0.257518 4 1 0 2.339071 1.713713 0.303489 5 6 0 1.157625 -0.007680 -0.201804 6 6 0 -0.148266 -0.425291 -0.918084 7 1 0 -0.094256 -1.503242 -1.081683 8 1 0 -0.191284 0.048069 -1.903062 9 6 0 -1.418449 -0.122810 -0.134622 10 1 0 -0.883309 0.033046 1.039535 11 6 0 -2.141244 1.157645 -0.451715 12 1 0 -2.568529 1.103335 -1.456511 13 1 0 -2.951802 1.323452 0.255519 14 1 0 -1.462848 2.006366 -0.413655 15 6 0 2.339964 -0.760580 -0.789304 16 1 0 2.203692 -1.836091 -0.680220 17 1 0 2.438973 -0.528347 -1.849431 18 1 0 3.261191 -0.474034 -0.284095 19 8 0 1.053558 -0.501419 1.141004 20 8 0 0.068805 0.199765 1.820000 21 8 0 -2.336125 -1.159178 -0.083509 22 1 0 -1.879082 -1.983989 0.090046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090338 0.000000 3 H 1.085505 1.771035 0.000000 4 H 1.089427 1.770486 1.758356 0.000000 5 C 1.522190 2.150589 2.175770 2.148099 0.000000 6 C 2.568121 2.821913 2.842652 3.500632 1.546870 7 H 3.461335 3.706227 3.861014 4.264807 2.139649 8 H 2.734246 2.549169 3.052283 3.747791 2.171852 9 C 3.260394 3.694991 2.999314 4.205201 2.579521 10 H 2.999543 3.772503 2.629237 3.708118 2.389141 11 C 3.576267 3.798021 2.980689 4.577419 3.507560 12 H 4.185041 4.146962 3.735736 5.249257 4.085691 13 H 4.393389 4.737002 3.638176 5.305463 4.343783 14 H 2.926470 3.093234 2.182480 3.880017 3.311819 15 C 2.501710 2.764047 3.459228 2.704871 1.519848 16 H 3.452093 3.779302 4.300742 3.686071 2.160144 17 H 2.789441 2.607416 3.796138 3.109965 2.151190 18 H 2.700371 3.056445 3.696734 2.445771 2.156211 19 O 2.443407 3.377019 2.734060 2.694584 1.434483 20 O 2.766951 3.768605 2.480906 3.121850 2.305700 21 O 4.593695 5.011421 4.370799 5.500975 3.680520 22 H 4.797825 5.278593 4.743387 5.613499 3.634909 6 7 8 9 10 6 C 0.000000 7 H 1.091632 0.000000 8 H 1.093664 1.758022 0.000000 9 C 1.522719 2.134480 2.159285 0.000000 10 H 2.140708 2.735389 3.022912 1.299735 0.000000 11 C 2.587498 3.415749 2.672061 1.504176 2.251876 12 H 2.912778 3.613415 2.638994 2.138575 3.196205 13 H 3.506460 4.236022 3.729147 2.143608 2.560956 14 H 2.809899 3.825788 2.769501 2.147841 2.518257 15 C 2.514019 2.561729 2.881247 3.867949 3.789984 16 H 2.752934 2.356380 3.283491 4.043874 3.997600 17 H 2.751696 2.820834 2.693210 4.240841 4.438337 18 H 3.468244 3.599228 3.848796 4.695182 4.380183 19 O 2.385376 2.694711 3.334352 2.807381 2.011816 20 O 2.816898 3.368469 3.735217 2.477201 1.242354 21 O 2.453942 2.478045 3.060810 1.385207 2.189360 22 H 2.538029 2.188532 3.309139 1.930452 2.441623 11 12 13 14 15 11 C 0.000000 12 H 1.093223 0.000000 13 H 1.088428 1.768161 0.000000 14 H 1.087197 1.767920 1.769505 0.000000 15 C 4.886182 5.292697 5.782528 4.717889 0.000000 16 H 5.281395 5.658352 6.118615 5.317805 1.089584 17 H 5.076866 5.281273 6.076218 4.869336 1.089772 18 H 5.645952 6.152096 6.490256 5.337201 1.089039 19 O 3.936497 4.737281 4.489672 3.877918 2.334115 20 O 3.310972 4.302033 3.582505 3.255608 3.590110 21 O 2.353980 2.656711 2.580204 3.300345 4.745822 22 H 3.198765 3.521185 3.480988 4.043500 4.479993 16 17 18 19 20 16 H 0.000000 17 H 1.769917 0.000000 18 H 1.769299 1.768974 0.000000 19 O 2.533972 3.295876 2.627794 0.000000 20 O 3.866982 4.428607 3.882338 1.386518 0.000000 21 O 4.628630 5.130105 5.642659 3.663609 3.354662 22 H 4.157431 4.952379 5.370508 3.450059 3.399380 21 22 21 O 0.000000 22 H 0.958813 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428470 1.454786 -0.341423 2 1 0 1.524179 1.713095 -1.396389 3 1 0 0.637662 2.054432 0.098315 4 1 0 2.359967 1.706416 0.164390 5 6 0 1.158901 -0.036716 -0.200662 6 6 0 -0.154206 -0.495315 -0.877599 7 1 0 -0.111882 -1.583263 -0.956572 8 1 0 -0.196573 -0.099978 -1.896430 9 6 0 -1.417905 -0.119199 -0.115842 10 1 0 -0.876228 0.122343 1.040685 11 6 0 -2.128947 1.140064 -0.529630 12 1 0 -2.561021 1.011860 -1.525628 13 1 0 -2.934765 1.369149 0.165246 14 1 0 -1.441778 1.981996 -0.560396 15 6 0 2.331000 -0.845606 -0.731529 16 1 0 2.184235 -1.907809 -0.538192 17 1 0 2.427874 -0.698010 -1.806905 18 1 0 3.257235 -0.530127 -0.253444 19 8 0 1.055503 -0.422852 1.176999 20 8 0 0.080838 0.339562 1.802447 21 8 0 -2.345873 -1.138711 0.019321 22 1 0 -1.896531 -1.952182 0.255287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3551815 1.1279410 1.1199256 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1440173978 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1288409896 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.00D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992874 0.118997 -0.000332 0.006410 Ang= 13.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013831578 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271046 0.000062737 -0.000357719 2 1 -0.000047754 0.000111255 0.000075791 3 1 -0.000198348 0.000026957 0.000178812 4 1 0.000032849 0.000052364 -0.000108580 5 6 -0.000200105 -0.000536666 -0.000128736 6 6 0.000306386 -0.000035712 0.000090754 7 1 -0.000020340 -0.000004014 -0.000332763 8 1 0.000017539 0.000389166 0.000227612 9 6 -0.000542622 -0.000286667 -0.000334283 10 1 -0.000194117 0.001445108 0.000487469 11 6 0.000072035 -0.000110770 -0.000068630 12 1 -0.000021995 -0.000090991 0.000038384 13 1 0.000013116 -0.000046211 0.000017190 14 1 0.000130475 0.000059703 0.000065147 15 6 -0.000013520 -0.000218627 0.000218160 16 1 0.000041822 -0.000017109 0.000007663 17 1 -0.000018836 -0.000022726 -0.000003325 18 1 -0.000000180 0.000034516 0.000005568 19 8 0.000509170 -0.000087337 -0.000313788 20 8 -0.000589446 -0.000500118 0.000057283 21 8 0.000337541 -0.000103045 0.000113514 22 1 0.000115285 -0.000121814 0.000064480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445108 RMS 0.000281331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670393 RMS 0.000137536 Search for a saddle point. Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06579 0.00074 0.00184 0.00194 0.00271 Eigenvalues --- 0.00373 0.00562 0.01641 0.02740 0.03163 Eigenvalues --- 0.03608 0.03671 0.03966 0.04335 0.04357 Eigenvalues --- 0.04371 0.04449 0.04493 0.04622 0.05087 Eigenvalues --- 0.06278 0.06824 0.07544 0.09016 0.09807 Eigenvalues --- 0.11502 0.12015 0.12041 0.12271 0.12354 Eigenvalues --- 0.13755 0.14222 0.14429 0.14773 0.14909 Eigenvalues --- 0.15739 0.15947 0.17601 0.18231 0.21471 Eigenvalues --- 0.22719 0.23733 0.24905 0.27499 0.28228 Eigenvalues --- 0.29133 0.31401 0.32078 0.32188 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33371 0.33441 Eigenvalues --- 0.33747 0.33825 0.34248 0.38337 0.49701 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72026 -0.64252 -0.11784 0.07598 -0.06993 D33 A19 D36 D39 D45 1 -0.06969 0.06510 -0.05778 -0.05432 -0.05361 RFO step: Lambda0=2.500100517D-06 Lambda=-2.76795128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04497939 RMS(Int)= 0.00091472 Iteration 2 RMS(Cart)= 0.00120947 RMS(Int)= 0.00037257 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00037257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06044 -0.00004 0.00000 -0.00021 -0.00021 2.06023 R2 2.05131 0.00024 0.00000 0.00173 0.00173 2.05304 R3 2.05872 -0.00001 0.00000 -0.00011 -0.00011 2.05861 R4 2.87652 0.00026 0.00000 0.00105 0.00105 2.87757 R5 2.92316 -0.00034 0.00000 -0.00078 -0.00055 2.92261 R6 2.87210 0.00003 0.00000 -0.00076 -0.00076 2.87133 R7 2.71078 -0.00006 0.00000 -0.00133 -0.00088 2.70990 R8 2.06289 0.00005 0.00000 -0.00047 -0.00047 2.06241 R9 2.06673 -0.00004 0.00000 -0.00094 -0.00094 2.06579 R10 2.87752 0.00016 0.00000 0.00371 0.00335 2.88087 R11 2.45614 0.00023 0.00000 -0.00533 -0.00580 2.45034 R12 2.84248 -0.00027 0.00000 -0.00137 -0.00137 2.84111 R13 2.61766 -0.00013 0.00000 -0.00026 -0.00026 2.61740 R14 2.34771 -0.00025 0.00000 0.00465 0.00436 2.35206 R15 2.06589 -0.00002 0.00000 0.00000 0.00000 2.06589 R16 2.05683 -0.00001 0.00000 -0.00002 -0.00002 2.05681 R17 2.05450 0.00013 0.00000 0.00177 0.00177 2.05628 R18 2.05901 0.00001 0.00000 0.00008 0.00008 2.05910 R19 2.05937 0.00000 0.00000 0.00009 0.00009 2.05946 R20 2.05798 0.00001 0.00000 0.00006 0.00006 2.05804 R21 2.62014 0.00067 0.00000 -0.00028 0.00011 2.62025 R22 1.81189 0.00017 0.00000 0.00059 0.00059 1.81249 A1 1.90185 -0.00001 0.00000 -0.00150 -0.00151 1.90034 A2 1.89595 -0.00011 0.00000 0.00019 0.00019 1.89615 A3 1.91468 0.00019 0.00000 -0.00099 -0.00099 1.91369 A4 1.88308 0.00003 0.00000 0.00171 0.00172 1.88479 A5 1.95498 -0.00021 0.00000 -0.00291 -0.00291 1.95207 A6 1.91219 0.00010 0.00000 0.00359 0.00359 1.91578 A7 1.98270 -0.00022 0.00000 -0.01154 -0.01158 1.97112 A8 1.93116 0.00012 0.00000 0.00409 0.00407 1.93523 A9 1.94478 0.00005 0.00000 0.00139 0.00137 1.94616 A10 1.92198 0.00012 0.00000 0.00462 0.00472 1.92670 A11 1.85385 0.00005 0.00000 0.00382 0.00374 1.85759 A12 1.82118 -0.00011 0.00000 -0.00148 -0.00143 1.81976 A13 1.86943 -0.00001 0.00000 0.00928 0.00971 1.87914 A14 1.91069 -0.00008 0.00000 -0.00702 -0.00661 1.90408 A15 1.99581 0.00011 0.00000 0.00022 -0.00123 1.99457 A16 1.86959 0.00005 0.00000 0.00089 0.00070 1.87029 A17 1.89076 -0.00002 0.00000 0.00224 0.00256 1.89332 A18 1.92260 -0.00005 0.00000 -0.00498 -0.00452 1.91809 A19 1.71649 0.00018 0.00000 0.01185 0.01072 1.72721 A20 2.05045 -0.00007 0.00000 -0.00473 -0.00440 2.04605 A21 2.00753 -0.00025 0.00000 -0.00130 -0.00101 2.00651 A22 1.86106 -0.00014 0.00000 -0.00094 -0.00036 1.86070 A23 1.90619 -0.00011 0.00000 -0.01474 -0.01443 1.89176 A24 1.90321 0.00034 0.00000 0.00819 0.00784 1.91105 A25 2.68862 -0.00033 0.00000 0.00697 0.00442 2.69304 A26 1.91695 -0.00007 0.00000 0.00241 0.00241 1.91936 A27 1.92896 -0.00005 0.00000 0.00131 0.00130 1.93026 A28 1.93619 -0.00007 0.00000 -0.00570 -0.00570 1.93049 A29 1.88990 0.00004 0.00000 0.00064 0.00064 1.89054 A30 1.89109 0.00011 0.00000 0.00086 0.00086 1.89195 A31 1.89971 0.00006 0.00000 0.00060 0.00060 1.90032 A32 1.93156 0.00006 0.00000 -0.00100 -0.00100 1.93056 A33 1.91893 -0.00001 0.00000 0.00011 0.00011 1.91904 A34 1.92665 -0.00005 0.00000 0.00054 0.00054 1.92719 A35 1.89558 -0.00002 0.00000 -0.00053 -0.00053 1.89505 A36 1.89555 -0.00001 0.00000 0.00056 0.00056 1.89611 A37 1.89479 0.00002 0.00000 0.00033 0.00033 1.89513 A38 1.91333 0.00000 0.00000 0.00081 0.00088 1.91421 A39 1.74041 0.00013 0.00000 0.00063 -0.00076 1.73965 A40 1.91187 -0.00008 0.00000 -0.00275 -0.00275 1.90911 D1 -1.07074 0.00002 0.00000 -0.02275 -0.02281 -1.09355 D2 1.10148 0.00011 0.00000 -0.02213 -0.02213 1.07935 D3 3.11935 0.00007 0.00000 -0.02059 -0.02053 3.09882 D4 1.04360 0.00000 0.00000 -0.02726 -0.02732 1.01628 D5 -3.06737 0.00009 0.00000 -0.02664 -0.02663 -3.09401 D6 -1.04950 0.00005 0.00000 -0.02510 -0.02504 -1.07454 D7 3.13260 -0.00002 0.00000 -0.02457 -0.02463 3.10797 D8 -0.97837 0.00007 0.00000 -0.02395 -0.02395 -1.00232 D9 1.03950 0.00003 0.00000 -0.02242 -0.02235 1.01715 D10 2.87641 -0.00009 0.00000 -0.04584 -0.04574 2.83067 D11 0.85497 -0.00009 0.00000 -0.04831 -0.04840 0.80657 D12 -1.31172 -0.00005 0.00000 -0.03637 -0.03642 -1.34815 D13 0.69926 -0.00018 0.00000 -0.04623 -0.04613 0.65312 D14 -1.32219 -0.00018 0.00000 -0.04871 -0.04879 -1.37098 D15 2.79431 -0.00014 0.00000 -0.03677 -0.03682 2.75749 D16 -1.26284 -0.00013 0.00000 -0.04863 -0.04864 -1.31147 D17 2.99890 -0.00013 0.00000 -0.05110 -0.05130 2.94761 D18 0.83222 -0.00009 0.00000 -0.03917 -0.03932 0.79289 D19 3.03993 0.00003 0.00000 -0.01076 -0.01075 3.02917 D20 -1.14916 0.00004 0.00000 -0.01198 -0.01198 -1.16114 D21 0.94086 0.00003 0.00000 -0.01116 -0.01116 0.92970 D22 -1.03681 -0.00007 0.00000 -0.01931 -0.01930 -1.05611 D23 1.05729 -0.00006 0.00000 -0.02053 -0.02053 1.03676 D24 -3.13588 -0.00007 0.00000 -0.01971 -0.01971 3.12760 D25 0.94629 -0.00002 0.00000 -0.01364 -0.01364 0.93265 D26 3.04039 -0.00001 0.00000 -0.01486 -0.01487 3.02552 D27 -1.15278 -0.00002 0.00000 -0.01404 -0.01405 -1.16683 D28 0.97050 -0.00003 0.00000 -0.01964 -0.01955 0.95095 D29 -1.19717 0.00017 0.00000 -0.00876 -0.00855 -1.20572 D30 3.05495 0.00007 0.00000 -0.01494 -0.01484 3.04011 D31 -0.31102 0.00008 0.00000 0.07642 0.07632 -0.23471 D32 1.67390 0.00000 0.00000 0.08096 0.08093 1.75483 D33 -2.33255 0.00019 0.00000 0.08719 0.08729 -2.24526 D34 1.77207 0.00012 0.00000 0.08991 0.08969 1.86176 D35 -2.52619 0.00005 0.00000 0.09444 0.09430 -2.43189 D36 -0.24945 0.00024 0.00000 0.10068 0.10066 -0.14879 D37 -2.47134 0.00014 0.00000 0.08950 0.08949 -2.38185 D38 -0.48641 0.00006 0.00000 0.09403 0.09410 -0.39231 D39 1.79032 0.00025 0.00000 0.10027 0.10046 1.89078 D40 0.24632 -0.00012 0.00000 -0.17372 -0.17370 0.07262 D41 -1.88379 -0.00008 0.00000 -0.17342 -0.17349 -2.05728 D42 2.34520 -0.00035 0.00000 -0.17489 -0.17506 2.17014 D43 1.18594 -0.00003 0.00000 -0.00581 -0.00540 1.18054 D44 -3.01310 -0.00006 0.00000 -0.00267 -0.00226 -3.01536 D45 -0.90423 -0.00007 0.00000 -0.00482 -0.00441 -0.90864 D46 3.08898 0.00007 0.00000 0.00582 0.00537 3.09435 D47 -1.11006 0.00004 0.00000 0.00896 0.00851 -1.10155 D48 0.99881 0.00003 0.00000 0.00680 0.00636 1.00517 D49 -1.13804 0.00004 0.00000 -0.00782 -0.00779 -1.14583 D50 0.94610 0.00002 0.00000 -0.00468 -0.00465 0.94145 D51 3.05497 0.00000 0.00000 -0.00683 -0.00680 3.04817 D52 0.76359 0.00002 0.00000 0.02163 0.02114 0.78473 D53 -1.14603 0.00000 0.00000 0.01691 0.01745 -1.12858 D54 3.10966 0.00003 0.00000 0.02166 0.02159 3.13125 D55 -0.57330 0.00013 0.00000 0.13847 0.13839 -0.43491 D56 0.94609 -0.00002 0.00000 -0.00498 -0.00542 0.94068 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.184837 0.001800 NO RMS Displacement 0.045105 0.001200 NO Predicted change in Energy=-1.666045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438446 1.484775 -0.209382 2 1 0 1.569845 1.829385 -1.235333 3 1 0 0.630221 2.047255 0.249640 4 1 0 2.351478 1.692499 0.347350 5 6 0 1.161245 -0.012514 -0.203774 6 6 0 -0.148727 -0.385704 -0.936312 7 1 0 -0.108911 -1.452468 -1.163337 8 1 0 -0.188702 0.145880 -1.890689 9 6 0 -1.415754 -0.109192 -0.134907 10 1 0 -0.879773 0.084997 1.029718 11 6 0 -2.182119 1.140361 -0.469064 12 1 0 -2.619614 1.054367 -1.467233 13 1 0 -2.988061 1.297778 0.245309 14 1 0 -1.525194 2.007715 -0.455529 15 6 0 2.333056 -0.782415 -0.789283 16 1 0 2.179921 -1.855676 -0.679980 17 1 0 2.436469 -0.552638 -1.849573 18 1 0 3.257960 -0.509461 -0.283200 19 8 0 1.037570 -0.519274 1.132007 20 8 0 0.075198 0.205032 1.818893 21 8 0 -2.292193 -1.177485 -0.039936 22 1 0 -1.800607 -1.975375 0.164117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090228 0.000000 3 H 1.086422 1.770735 0.000000 4 H 1.089369 1.770472 1.760149 0.000000 5 C 1.522743 2.150269 2.174906 2.151153 0.000000 6 C 2.558562 2.819490 2.816474 3.495388 1.546580 7 H 3.454236 3.687000 3.845891 4.269251 2.146515 8 H 2.695746 2.521144 2.977728 3.722010 2.166363 9 C 3.269975 3.725966 2.997358 4.203653 2.579732 10 H 2.978068 3.764834 2.595970 3.672965 2.386790 11 C 3.646169 3.890907 3.041093 4.639492 3.546489 12 H 4.270280 4.266849 3.807217 5.330260 4.126676 13 H 4.453727 4.821765 3.695091 5.355081 4.374390 14 H 3.019473 3.196742 2.268180 3.971468 3.370706 15 C 2.505347 2.757345 3.462086 2.723504 1.519444 16 H 3.453963 3.776279 4.301003 3.697889 2.159101 17 H 2.799523 2.608134 3.798509 3.142345 2.150950 18 H 2.700566 3.037514 3.704824 2.463316 2.156264 19 O 2.444635 3.376954 2.744372 2.689606 1.434020 20 O 2.758639 3.768393 2.482819 3.091835 2.306080 21 O 4.586285 5.038411 4.361571 5.472703 3.648320 22 H 4.754325 5.272059 4.700829 5.543165 3.572218 6 7 8 9 10 6 C 0.000000 7 H 1.091381 0.000000 8 H 1.093168 1.757875 0.000000 9 C 1.524489 2.137732 2.157195 0.000000 10 H 2.149712 2.787027 3.001677 1.296664 0.000000 11 C 2.584933 3.391603 2.642673 1.503449 2.248610 12 H 2.908773 3.560928 2.629448 2.139682 3.193977 13 H 3.506017 4.223464 3.704830 2.143893 2.555585 14 H 2.802547 3.805222 2.704131 2.143845 2.513837 15 C 2.517587 2.559705 2.904151 3.864585 3.792551 16 H 2.765705 2.373807 3.329026 4.034376 4.006370 17 H 2.746844 2.785601 2.716826 4.239852 4.437833 18 H 3.470934 3.605513 3.859141 4.693166 4.381548 19 O 2.388113 2.730178 3.329093 2.791422 2.012911 20 O 2.826706 3.416855 3.719428 2.477703 1.244659 21 O 2.454558 2.470702 3.098590 1.385068 2.175535 22 H 2.542972 2.213007 3.364549 1.928773 2.417092 11 12 13 14 15 11 C 0.000000 12 H 1.093224 0.000000 13 H 1.088417 1.768559 0.000000 14 H 1.088135 1.769229 1.770640 0.000000 15 C 4.917969 5.325629 5.806193 4.773082 0.000000 16 H 5.296047 5.667773 6.124416 5.357615 1.089626 17 H 5.109149 5.319081 6.102303 4.918693 1.089820 18 H 5.687786 6.196238 6.523665 5.407812 1.089069 19 O 3.960329 4.754722 4.504843 3.933663 2.332141 20 O 3.347397 4.333821 3.613007 3.314199 3.588253 21 O 2.359804 2.669371 2.586991 3.302500 4.702184 22 H 3.202231 3.537148 3.482839 4.040399 4.406733 16 17 18 19 20 16 H 0.000000 17 H 1.769653 0.000000 18 H 1.769717 1.769248 0.000000 19 O 2.524724 3.293608 2.633066 0.000000 20 O 3.862738 4.428014 3.880627 1.386576 0.000000 21 O 4.568304 5.101516 5.595501 3.590824 3.312272 22 H 4.070802 4.902238 5.285650 3.333510 3.318299 21 22 21 O 0.000000 22 H 0.959127 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444023 1.486067 -0.165985 2 1 0 1.574670 1.860600 -1.181492 3 1 0 0.639023 2.037799 0.311381 4 1 0 2.359039 1.673480 0.394682 5 6 0 1.160817 -0.009615 -0.204413 6 6 0 -0.152167 -0.355606 -0.944868 7 1 0 -0.117112 -1.415274 -1.203686 8 1 0 -0.191992 0.204360 -1.882881 9 6 0 -1.416401 -0.098108 -0.132788 10 1 0 -0.877221 0.059138 1.035927 11 6 0 -2.178430 1.163878 -0.427852 12 1 0 -2.618345 1.109423 -1.427176 13 1 0 -2.982245 1.303106 0.292669 14 1 0 -1.517997 2.027836 -0.389908 15 6 0 2.328302 -0.766341 -0.815195 16 1 0 2.171081 -1.841770 -0.737604 17 1 0 2.430430 -0.505455 -1.868388 18 1 0 3.255347 -0.512263 -0.303235 19 8 0 1.037886 -0.555496 1.115933 20 8 0 0.079867 0.151804 1.826226 21 8 0 -2.296929 -1.165282 -0.067783 22 1 0 -1.808130 -1.970842 0.111307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527490 1.1298568 1.1210403 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1643570530 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1491921668 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.95D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998565 -0.053435 0.000029 -0.003457 Ang= -6.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013973032 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000485 0.000007794 0.000002249 2 1 0.000030814 0.000002511 0.000006248 3 1 0.000007111 -0.000041795 0.000025664 4 1 -0.000008065 0.000007502 0.000018727 5 6 0.000056955 0.000078125 -0.000011208 6 6 -0.000102590 -0.000070216 -0.000002707 7 1 -0.000017586 0.000030132 -0.000045613 8 1 0.000005887 -0.000019894 -0.000008305 9 6 0.000169288 -0.000115107 0.000126878 10 1 0.000058202 0.000197443 -0.000161781 11 6 -0.000088318 -0.000011785 -0.000015128 12 1 -0.000000171 -0.000001822 -0.000006940 13 1 0.000010592 0.000002062 0.000004714 14 1 -0.000001088 -0.000009119 -0.000018426 15 6 0.000007252 0.000026607 -0.000050026 16 1 0.000005298 -0.000003299 0.000010500 17 1 -0.000006395 -0.000012190 0.000000863 18 1 -0.000004760 0.000006897 -0.000001655 19 8 -0.000069179 0.000027698 0.000083067 20 8 0.000008975 -0.000124439 0.000046785 21 8 -0.000042860 -0.000011676 0.000000800 22 1 -0.000019848 0.000034570 -0.000004704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197443 RMS 0.000055803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112433 RMS 0.000029108 Search for a saddle point. Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06585 0.00069 0.00131 0.00195 0.00273 Eigenvalues --- 0.00396 0.00562 0.01642 0.02745 0.03163 Eigenvalues --- 0.03610 0.03716 0.03995 0.04335 0.04357 Eigenvalues --- 0.04374 0.04458 0.04496 0.04640 0.05125 Eigenvalues --- 0.06295 0.06825 0.07551 0.09066 0.09838 Eigenvalues --- 0.11627 0.12035 0.12047 0.12286 0.12355 Eigenvalues --- 0.13848 0.14235 0.14473 0.14779 0.14912 Eigenvalues --- 0.15742 0.15952 0.17618 0.18253 0.21522 Eigenvalues --- 0.22726 0.23753 0.24920 0.27501 0.28253 Eigenvalues --- 0.29147 0.31405 0.32079 0.32188 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33372 0.33447 Eigenvalues --- 0.33747 0.33833 0.34264 0.38344 0.49703 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72087 -0.64157 -0.12082 0.07706 -0.07103 A19 D33 D36 D45 D39 1 0.06700 -0.06638 -0.05728 -0.05426 -0.05366 RFO step: Lambda0=3.643073707D-08 Lambda=-7.37032028D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00798954 RMS(Int)= 0.00004666 Iteration 2 RMS(Cart)= 0.00005398 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R2 2.05304 -0.00002 0.00000 0.00005 0.00005 2.05309 R3 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R4 2.87757 -0.00002 0.00000 -0.00016 -0.00016 2.87741 R5 2.92261 0.00011 0.00000 0.00055 0.00057 2.92318 R6 2.87133 0.00001 0.00000 -0.00018 -0.00018 2.87115 R7 2.70990 0.00006 0.00000 0.00034 0.00035 2.71026 R8 2.06241 -0.00002 0.00000 -0.00014 -0.00014 2.06227 R9 2.06579 0.00000 0.00000 -0.00008 -0.00008 2.06571 R10 2.88087 -0.00004 0.00000 -0.00019 -0.00020 2.88067 R11 2.45034 -0.00007 0.00000 0.00001 -0.00001 2.45033 R12 2.84111 0.00003 0.00000 0.00007 0.00007 2.84118 R13 2.61740 0.00002 0.00000 0.00002 0.00002 2.61742 R14 2.35206 -0.00001 0.00000 -0.00128 -0.00129 2.35077 R15 2.06589 0.00001 0.00000 0.00003 0.00003 2.06592 R16 2.05681 0.00000 0.00000 -0.00003 -0.00003 2.05678 R17 2.05628 -0.00001 0.00000 0.00019 0.00019 2.05647 R18 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 R19 2.05946 0.00000 0.00000 -0.00002 -0.00002 2.05944 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.62025 -0.00006 0.00000 0.00012 0.00014 2.62039 R22 1.81249 -0.00004 0.00000 -0.00002 -0.00002 1.81247 A1 1.90034 0.00003 0.00000 0.00020 0.00020 1.90054 A2 1.89615 -0.00001 0.00000 0.00014 0.00014 1.89628 A3 1.91369 0.00003 0.00000 -0.00018 -0.00018 1.91350 A4 1.88479 0.00000 0.00000 -0.00009 -0.00009 1.88471 A5 1.95207 -0.00006 0.00000 0.00003 0.00003 1.95210 A6 1.91578 0.00000 0.00000 -0.00009 -0.00009 1.91569 A7 1.97112 0.00006 0.00000 -0.00086 -0.00086 1.97025 A8 1.93523 -0.00001 0.00000 0.00059 0.00060 1.93582 A9 1.94616 -0.00005 0.00000 -0.00026 -0.00027 1.94588 A10 1.92670 -0.00004 0.00000 0.00040 0.00040 1.92710 A11 1.85759 -0.00001 0.00000 -0.00033 -0.00032 1.85727 A12 1.81976 0.00004 0.00000 0.00054 0.00054 1.82030 A13 1.87914 0.00002 0.00000 0.00115 0.00118 1.88032 A14 1.90408 0.00003 0.00000 -0.00037 -0.00038 1.90371 A15 1.99457 -0.00005 0.00000 -0.00137 -0.00141 1.99316 A16 1.87029 -0.00003 0.00000 -0.00018 -0.00019 1.87011 A17 1.89332 0.00003 0.00000 0.00078 0.00078 1.89410 A18 1.91809 0.00000 0.00000 0.00009 0.00011 1.91820 A19 1.72721 -0.00001 0.00000 0.00027 0.00023 1.72744 A20 2.04605 -0.00001 0.00000 -0.00026 -0.00025 2.04580 A21 2.00651 0.00006 0.00000 0.00061 0.00062 2.00714 A22 1.86070 0.00003 0.00000 0.00142 0.00146 1.86216 A23 1.89176 0.00001 0.00000 -0.00225 -0.00225 1.88951 A24 1.91105 -0.00007 0.00000 0.00005 0.00004 1.91109 A25 2.69304 0.00011 0.00000 0.00304 0.00294 2.69598 A26 1.91936 0.00000 0.00000 -0.00004 -0.00004 1.91932 A27 1.93026 0.00000 0.00000 0.00037 0.00037 1.93063 A28 1.93049 0.00000 0.00000 -0.00052 -0.00052 1.92997 A29 1.89054 0.00001 0.00000 0.00014 0.00014 1.89068 A30 1.89195 0.00000 0.00000 -0.00014 -0.00014 1.89180 A31 1.90032 0.00000 0.00000 0.00020 0.00020 1.90051 A32 1.93056 0.00000 0.00000 -0.00046 -0.00046 1.93009 A33 1.91904 0.00001 0.00000 0.00002 0.00002 1.91907 A34 1.92719 -0.00001 0.00000 0.00038 0.00038 1.92757 A35 1.89505 0.00000 0.00000 -0.00013 -0.00013 1.89492 A36 1.89611 0.00000 0.00000 0.00003 0.00003 1.89614 A37 1.89513 0.00000 0.00000 0.00016 0.00016 1.89529 A38 1.91421 -0.00002 0.00000 -0.00026 -0.00027 1.91394 A39 1.73965 -0.00004 0.00000 -0.00069 -0.00076 1.73889 A40 1.90911 0.00000 0.00000 -0.00025 -0.00025 1.90886 D1 -1.09355 -0.00001 0.00000 -0.01241 -0.01241 -1.10596 D2 1.07935 -0.00002 0.00000 -0.01206 -0.01207 1.06728 D3 3.09882 0.00000 0.00000 -0.01119 -0.01119 3.08762 D4 1.01628 0.00001 0.00000 -0.01226 -0.01226 1.00402 D5 -3.09401 0.00000 0.00000 -0.01192 -0.01192 -3.10592 D6 -1.07454 0.00002 0.00000 -0.01105 -0.01105 -1.08558 D7 3.10797 -0.00001 0.00000 -0.01241 -0.01241 3.09556 D8 -1.00232 -0.00003 0.00000 -0.01206 -0.01207 -1.01438 D9 1.01715 -0.00001 0.00000 -0.01119 -0.01119 1.00596 D10 2.83067 0.00002 0.00000 -0.00151 -0.00151 2.82916 D11 0.80657 0.00002 0.00000 -0.00173 -0.00173 0.80484 D12 -1.34815 0.00004 0.00000 -0.00058 -0.00058 -1.34873 D13 0.65312 0.00001 0.00000 -0.00196 -0.00196 0.65116 D14 -1.37098 0.00002 0.00000 -0.00218 -0.00218 -1.37316 D15 2.75749 0.00003 0.00000 -0.00103 -0.00103 2.75646 D16 -1.31147 -0.00001 0.00000 -0.00260 -0.00261 -1.31409 D17 2.94761 -0.00001 0.00000 -0.00282 -0.00283 2.94477 D18 0.79289 0.00001 0.00000 -0.00167 -0.00168 0.79121 D19 3.02917 -0.00003 0.00000 -0.00769 -0.00769 3.02148 D20 -1.16114 -0.00003 0.00000 -0.00813 -0.00813 -1.16927 D21 0.92970 -0.00003 0.00000 -0.00767 -0.00767 0.92203 D22 -1.05611 0.00001 0.00000 -0.00807 -0.00808 -1.06419 D23 1.03676 0.00001 0.00000 -0.00851 -0.00852 1.02824 D24 3.12760 0.00001 0.00000 -0.00805 -0.00806 3.11954 D25 0.93265 0.00000 0.00000 -0.00800 -0.00799 0.92466 D26 3.02552 0.00000 0.00000 -0.00844 -0.00843 3.01709 D27 -1.16683 0.00001 0.00000 -0.00798 -0.00797 -1.17480 D28 0.95095 0.00000 0.00000 -0.00471 -0.00471 0.94624 D29 -1.20572 -0.00003 0.00000 -0.00327 -0.00326 -1.20898 D30 3.04011 0.00000 0.00000 -0.00382 -0.00382 3.03629 D31 -0.23471 0.00001 0.00000 0.00993 0.00990 -0.22481 D32 1.75483 0.00003 0.00000 0.01170 0.01168 1.76652 D33 -2.24526 -0.00001 0.00000 0.01216 0.01215 -2.23310 D34 1.86176 0.00003 0.00000 0.01107 0.01104 1.87280 D35 -2.43189 0.00005 0.00000 0.01283 0.01283 -2.41906 D36 -0.14879 0.00000 0.00000 0.01330 0.01330 -0.13549 D37 -2.38185 0.00001 0.00000 0.01134 0.01133 -2.37053 D38 -0.39231 0.00003 0.00000 0.01311 0.01311 -0.37920 D39 1.89078 -0.00001 0.00000 0.01358 0.01358 1.90436 D40 0.07262 -0.00005 0.00000 -0.03392 -0.03393 0.03869 D41 -2.05728 -0.00005 0.00000 -0.03429 -0.03430 -2.09159 D42 2.17014 0.00002 0.00000 -0.03395 -0.03397 2.13617 D43 1.18054 0.00001 0.00000 0.00354 0.00356 1.18410 D44 -3.01536 0.00001 0.00000 0.00392 0.00394 -3.01142 D45 -0.90864 0.00002 0.00000 0.00407 0.00409 -0.90455 D46 3.09435 0.00000 0.00000 0.00468 0.00467 3.09902 D47 -1.10155 0.00001 0.00000 0.00506 0.00505 -1.09650 D48 1.00517 0.00001 0.00000 0.00521 0.00520 1.01037 D49 -1.14583 -0.00001 0.00000 0.00283 0.00283 -1.14300 D50 0.94145 0.00000 0.00000 0.00321 0.00321 0.94467 D51 3.04817 0.00000 0.00000 0.00336 0.00336 3.05154 D52 0.78473 0.00002 0.00000 0.00346 0.00344 0.78817 D53 -1.12858 -0.00001 0.00000 0.00419 0.00421 -1.12437 D54 3.13125 0.00000 0.00000 0.00372 0.00371 3.13496 D55 -0.43491 0.00003 0.00000 0.03092 0.03091 -0.40399 D56 0.94068 -0.00001 0.00000 -0.00386 -0.00385 0.93683 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.032523 0.001800 NO RMS Displacement 0.008011 0.001200 NO Predicted change in Energy=-3.694038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440448 1.482866 -0.203941 2 1 0 1.585045 1.828863 -1.227645 3 1 0 0.627210 2.045510 0.246005 4 1 0 2.346667 1.688536 0.364560 5 6 0 1.161572 -0.014036 -0.204342 6 6 0 -0.149039 -0.381630 -0.939199 7 1 0 -0.111598 -1.446984 -1.172803 8 1 0 -0.188085 0.155727 -1.890326 9 6 0 -1.414573 -0.106299 -0.135230 10 1 0 -0.876204 0.093548 1.027328 11 6 0 -2.186765 1.138640 -0.473346 12 1 0 -2.629907 1.044448 -1.468293 13 1 0 -2.988785 1.299046 0.244743 14 1 0 -1.531832 2.007726 -0.470041 15 6 0 2.332391 -0.783707 -0.791885 16 1 0 2.180569 -1.856849 -0.679406 17 1 0 2.431786 -0.556578 -1.853117 18 1 0 3.258791 -0.508675 -0.289683 19 8 0 1.035326 -0.525342 1.129666 20 8 0 0.076981 0.201851 1.819277 21 8 0 -2.286678 -1.177317 -0.031330 22 1 0 -1.791563 -1.971502 0.178511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090226 0.000000 3 H 1.086451 1.770883 0.000000 4 H 1.089370 1.770559 1.760118 0.000000 5 C 1.522658 2.150060 2.174876 2.151012 0.000000 6 C 2.558011 2.824275 2.810388 3.494843 1.546881 7 H 3.454209 3.689549 3.841402 4.270602 2.147607 8 H 2.693940 2.526365 2.966462 3.722765 2.166318 9 C 3.268228 3.733086 2.990736 4.197398 2.578723 10 H 2.968687 3.762176 2.584739 3.656521 2.383509 11 C 3.653456 3.907931 3.042751 4.642895 3.551391 12 H 4.284692 4.294071 3.814415 5.342330 4.134401 13 H 4.455695 4.834104 3.692240 5.350991 4.376223 14 H 3.029973 3.212613 2.274997 3.980100 3.378245 15 C 2.505712 2.752078 3.462561 2.729388 1.519348 16 H 3.453627 3.773550 4.300896 3.699622 2.158703 17 H 2.803902 2.607396 3.799167 3.156878 2.150873 18 H 2.698140 3.024116 3.706216 2.467335 2.156450 19 O 2.444489 3.376594 2.748944 2.684447 1.434206 20 O 2.755622 3.768973 2.485360 3.078621 2.306074 21 O 4.582339 5.045644 4.353650 5.462392 3.643292 22 H 4.746032 5.274612 4.689500 5.527697 3.563601 6 7 8 9 10 6 C 0.000000 7 H 1.091307 0.000000 8 H 1.093124 1.757661 0.000000 9 C 1.524385 2.138162 2.157149 0.000000 10 H 2.149835 2.792568 2.998346 1.296658 0.000000 11 C 2.584679 3.388363 2.639824 1.503487 2.249846 12 H 2.910042 3.554775 2.632571 2.139699 3.194967 13 H 3.505788 4.222360 3.702651 2.144182 2.555125 14 H 2.800223 3.800784 2.693096 2.143583 2.517149 15 C 2.518108 2.560883 2.905497 3.863913 3.791332 16 H 2.769628 2.380223 3.335763 4.035542 4.007599 17 H 2.743449 2.779290 2.715232 4.236551 4.434233 18 H 3.471501 3.608302 3.858036 4.693197 4.381252 19 O 2.388216 2.732439 3.328805 2.788829 2.011827 20 O 2.828555 3.421515 3.719347 2.477860 1.243975 21 O 2.454963 2.471164 3.104346 1.385078 2.173773 22 H 2.544573 2.218885 3.372882 1.928611 2.413049 11 12 13 14 15 11 C 0.000000 12 H 1.093238 0.000000 13 H 1.088402 1.768646 0.000000 14 H 1.088237 1.769232 1.770835 0.000000 15 C 4.921347 5.331424 5.807528 4.777856 0.000000 16 H 5.299907 5.672790 6.126659 5.362900 1.089649 17 H 5.109652 5.322792 6.101389 4.919230 1.089807 18 H 5.692227 6.203070 6.525770 5.414321 1.089066 19 O 3.964890 4.758946 4.506102 3.945351 2.332700 20 O 3.355329 4.341121 3.616893 3.330231 3.588366 21 O 2.359876 2.668129 2.588734 3.302539 4.697784 22 H 3.202200 3.537053 3.483420 4.040092 4.399946 16 17 18 19 20 16 H 0.000000 17 H 1.769579 0.000000 18 H 1.769751 1.769339 0.000000 19 O 2.521355 3.293641 2.637920 0.000000 20 O 3.860925 4.427957 3.882843 1.386650 0.000000 21 O 4.564872 5.095893 5.591605 3.578924 3.303594 22 H 4.065341 4.895528 5.278744 3.314721 3.302580 21 22 21 O 0.000000 22 H 0.959115 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443532 1.491368 -0.112538 2 1 0 1.587265 1.899632 -1.113165 3 1 0 0.632469 2.027073 0.372821 4 1 0 2.351223 1.659331 0.465918 5 6 0 1.160902 -0.001974 -0.204944 6 6 0 -0.151867 -0.320298 -0.958699 7 1 0 -0.117492 -1.369262 -1.257772 8 1 0 -0.191173 0.274914 -1.874722 9 6 0 -1.415345 -0.092153 -0.136920 10 1 0 -0.874512 0.034160 1.034774 11 6 0 -2.184983 1.173152 -0.396019 12 1 0 -2.630042 1.141703 -1.394068 13 1 0 -2.985384 1.290789 0.332087 14 1 0 -1.527868 2.038800 -0.340212 15 6 0 2.328793 -0.736662 -0.841091 16 1 0 2.174471 -1.814337 -0.794874 17 1 0 2.426962 -0.444610 -1.886437 18 1 0 3.256727 -0.495420 -0.324557 19 8 0 1.035631 -0.594454 1.095142 20 8 0 0.080279 0.091019 1.830145 21 8 0 -2.289956 -1.165452 -0.097807 22 1 0 -1.796479 -1.972274 0.061633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527037 1.1308685 1.1210443 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2050578340 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1898905689 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.016275 0.000007 -0.000667 Ang= -1.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013976323 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009377 0.000009126 0.000001759 2 1 -0.000009017 0.000002503 0.000002377 3 1 0.000031004 0.000005696 -0.000001857 4 1 0.000004313 -0.000002427 -0.000003719 5 6 -0.000017168 -0.000024826 0.000028972 6 6 0.000029229 -0.000009329 0.000021804 7 1 0.000001568 -0.000007422 0.000011596 8 1 0.000010612 0.000005624 0.000000502 9 6 -0.000079373 -0.000024735 -0.000044637 10 1 0.000023831 0.000047693 0.000026925 11 6 0.000007985 0.000009082 0.000012945 12 1 0.000003312 0.000000948 -0.000000853 13 1 -0.000001843 -0.000001086 -0.000001413 14 1 -0.000038923 -0.000008912 -0.000008140 15 6 0.000002891 0.000001660 0.000001825 16 1 -0.000004689 0.000000128 -0.000010274 17 1 0.000006830 0.000008071 0.000003967 18 1 0.000000589 -0.000004748 0.000006828 19 8 0.000014929 0.000014966 -0.000039214 20 8 -0.000014803 -0.000024879 -0.000011599 21 8 0.000009881 0.000013626 0.000002275 22 1 0.000009467 -0.000010760 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079373 RMS 0.000018693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049061 RMS 0.000016808 Search for a saddle point. Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06594 0.00067 0.00143 0.00193 0.00270 Eigenvalues --- 0.00423 0.00562 0.01641 0.02746 0.03163 Eigenvalues --- 0.03611 0.03718 0.03990 0.04336 0.04357 Eigenvalues --- 0.04374 0.04461 0.04496 0.04642 0.05129 Eigenvalues --- 0.06298 0.06825 0.07553 0.09068 0.09841 Eigenvalues --- 0.11660 0.12039 0.12048 0.12291 0.12356 Eigenvalues --- 0.13872 0.14238 0.14491 0.14783 0.14914 Eigenvalues --- 0.15746 0.15952 0.17625 0.18259 0.21543 Eigenvalues --- 0.22724 0.23761 0.24923 0.27503 0.28260 Eigenvalues --- 0.29152 0.31412 0.32079 0.32188 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33372 0.33450 Eigenvalues --- 0.33748 0.33837 0.34274 0.38355 0.49705 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72082 -0.64144 -0.12108 0.07740 -0.07058 A19 D33 D36 D45 R13 1 0.06746 -0.06745 -0.05735 -0.05392 0.05356 RFO step: Lambda0=1.493049626D-08 Lambda=-9.67469561D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257442 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00000 0.00000 -0.00002 -0.00002 2.06021 R2 2.05309 -0.00002 0.00000 -0.00004 -0.00004 2.05306 R3 2.05861 0.00000 0.00000 0.00002 0.00002 2.05863 R4 2.87741 0.00002 0.00000 0.00008 0.00008 2.87749 R5 2.92318 0.00000 0.00000 0.00003 0.00003 2.92321 R6 2.87115 0.00000 0.00000 0.00002 0.00002 2.87117 R7 2.71026 -0.00004 0.00000 -0.00017 -0.00017 2.71009 R8 2.06227 0.00000 0.00000 -0.00002 -0.00002 2.06225 R9 2.06571 0.00000 0.00000 -0.00002 -0.00002 2.06569 R10 2.88067 0.00004 0.00000 0.00023 0.00023 2.88090 R11 2.45033 0.00004 0.00000 -0.00033 -0.00033 2.45000 R12 2.84118 0.00002 0.00000 0.00001 0.00001 2.84119 R13 2.61742 -0.00001 0.00000 -0.00003 -0.00003 2.61739 R14 2.35077 0.00000 0.00000 0.00053 0.00053 2.35130 R15 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 R16 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R17 2.05647 -0.00003 0.00000 -0.00005 -0.00005 2.05642 R18 2.05914 0.00000 0.00000 -0.00001 -0.00001 2.05913 R19 2.05944 0.00000 0.00000 -0.00001 -0.00001 2.05943 R20 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R21 2.62039 0.00002 0.00000 -0.00013 -0.00013 2.62026 R22 1.81247 0.00001 0.00000 0.00003 0.00003 1.81250 A1 1.90054 -0.00001 0.00000 -0.00005 -0.00005 1.90049 A2 1.89628 0.00000 0.00000 -0.00002 -0.00002 1.89627 A3 1.91350 0.00000 0.00000 0.00001 0.00001 1.91351 A4 1.88471 -0.00001 0.00000 -0.00002 -0.00002 1.88469 A5 1.95210 0.00003 0.00000 0.00008 0.00008 1.95218 A6 1.91569 -0.00001 0.00000 -0.00002 -0.00002 1.91568 A7 1.97025 0.00004 0.00000 0.00017 0.00017 1.97042 A8 1.93582 -0.00003 0.00000 -0.00027 -0.00027 1.93556 A9 1.94588 0.00000 0.00000 0.00009 0.00009 1.94597 A10 1.92710 -0.00001 0.00000 0.00005 0.00005 1.92715 A11 1.85727 -0.00002 0.00000 -0.00013 -0.00013 1.85714 A12 1.82030 0.00002 0.00000 0.00009 0.00009 1.82039 A13 1.88032 -0.00002 0.00000 -0.00002 -0.00002 1.88030 A14 1.90371 -0.00001 0.00000 -0.00004 -0.00004 1.90366 A15 1.99316 0.00004 0.00000 0.00015 0.00015 1.99331 A16 1.87011 0.00001 0.00000 0.00004 0.00004 1.87015 A17 1.89410 -0.00002 0.00000 -0.00018 -0.00018 1.89392 A18 1.91820 0.00000 0.00000 0.00006 0.00006 1.91825 A19 1.72744 -0.00003 0.00000 -0.00018 -0.00019 1.72725 A20 2.04580 0.00005 0.00000 0.00027 0.00027 2.04607 A21 2.00714 -0.00001 0.00000 -0.00014 -0.00014 2.00699 A22 1.86216 0.00001 0.00000 0.00050 0.00050 1.86265 A23 1.88951 0.00001 0.00000 -0.00044 -0.00044 1.88908 A24 1.91109 -0.00002 0.00000 -0.00003 -0.00003 1.91107 A25 2.69598 -0.00002 0.00000 0.00037 0.00036 2.69634 A26 1.91932 -0.00001 0.00000 0.00003 0.00003 1.91935 A27 1.93063 -0.00001 0.00000 -0.00009 -0.00009 1.93054 A28 1.92997 0.00004 0.00000 0.00022 0.00022 1.93019 A29 1.89068 0.00000 0.00000 0.00000 0.00000 1.89068 A30 1.89180 -0.00002 0.00000 -0.00014 -0.00014 1.89166 A31 1.90051 -0.00001 0.00000 -0.00003 -0.00003 1.90048 A32 1.93009 0.00000 0.00000 0.00029 0.00029 1.93039 A33 1.91907 0.00000 0.00000 -0.00005 -0.00005 1.91902 A34 1.92757 0.00000 0.00000 -0.00022 -0.00022 1.92735 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.89614 0.00000 0.00000 0.00001 0.00001 1.89615 A37 1.89529 0.00000 0.00000 -0.00003 -0.00003 1.89525 A38 1.91394 0.00001 0.00000 0.00007 0.00007 1.91401 A39 1.73889 0.00001 0.00000 0.00017 0.00016 1.73905 A40 1.90886 0.00000 0.00000 -0.00008 -0.00008 1.90878 D1 -1.10596 0.00000 0.00000 0.00177 0.00177 -1.10418 D2 1.06728 0.00000 0.00000 0.00176 0.00176 1.06904 D3 3.08762 0.00000 0.00000 0.00176 0.00176 3.08938 D4 1.00402 0.00001 0.00000 0.00178 0.00178 1.00580 D5 -3.10592 0.00001 0.00000 0.00176 0.00176 -3.10416 D6 -1.08558 0.00001 0.00000 0.00176 0.00176 -1.08382 D7 3.09556 0.00001 0.00000 0.00179 0.00179 3.09736 D8 -1.01438 0.00001 0.00000 0.00178 0.00178 -1.01260 D9 1.00596 0.00001 0.00000 0.00178 0.00178 1.00773 D10 2.82916 -0.00001 0.00000 -0.00063 -0.00063 2.82853 D11 0.80484 0.00000 0.00000 -0.00064 -0.00064 0.80420 D12 -1.34873 -0.00002 0.00000 -0.00078 -0.00078 -1.34951 D13 0.65116 0.00001 0.00000 -0.00044 -0.00044 0.65072 D14 -1.37316 0.00001 0.00000 -0.00045 -0.00045 -1.37361 D15 2.75646 0.00000 0.00000 -0.00060 -0.00060 2.75587 D16 -1.31409 0.00000 0.00000 -0.00050 -0.00050 -1.31459 D17 2.94477 0.00001 0.00000 -0.00051 -0.00051 2.94426 D18 0.79121 -0.00001 0.00000 -0.00066 -0.00066 0.79055 D19 3.02148 0.00000 0.00000 0.00459 0.00459 3.02607 D20 -1.16927 0.00000 0.00000 0.00475 0.00475 -1.16452 D21 0.92203 -0.00001 0.00000 0.00454 0.00454 0.92656 D22 -1.06419 0.00002 0.00000 0.00465 0.00465 -1.05954 D23 1.02824 0.00002 0.00000 0.00481 0.00481 1.03305 D24 3.11954 0.00002 0.00000 0.00460 0.00460 3.12413 D25 0.92466 0.00000 0.00000 0.00458 0.00458 0.92923 D26 3.01709 0.00000 0.00000 0.00473 0.00473 3.02183 D27 -1.17480 0.00000 0.00000 0.00452 0.00452 -1.17028 D28 0.94624 0.00004 0.00000 -0.00020 -0.00020 0.94604 D29 -1.20898 0.00000 0.00000 -0.00038 -0.00038 -1.20936 D30 3.03629 0.00002 0.00000 -0.00042 -0.00042 3.03587 D31 -0.22481 0.00001 0.00000 0.00260 0.00260 -0.22220 D32 1.76652 0.00002 0.00000 0.00319 0.00319 1.76970 D33 -2.23310 0.00002 0.00000 0.00328 0.00328 -2.22983 D34 1.87280 -0.00001 0.00000 0.00254 0.00254 1.87534 D35 -2.41906 0.00001 0.00000 0.00312 0.00312 -2.41594 D36 -0.13549 0.00001 0.00000 0.00321 0.00321 -0.13228 D37 -2.37053 0.00000 0.00000 0.00251 0.00251 -2.36801 D38 -0.37920 0.00001 0.00000 0.00309 0.00309 -0.37611 D39 1.90436 0.00001 0.00000 0.00319 0.00319 1.90755 D40 0.03869 0.00001 0.00000 -0.00880 -0.00880 0.02989 D41 -2.09159 -0.00004 0.00000 -0.00920 -0.00920 -2.10078 D42 2.13617 -0.00002 0.00000 -0.00921 -0.00921 2.12696 D43 1.18410 0.00001 0.00000 -0.00111 -0.00111 1.18298 D44 -3.01142 0.00000 0.00000 -0.00115 -0.00115 -3.01257 D45 -0.90455 0.00000 0.00000 -0.00110 -0.00110 -0.90565 D46 3.09902 0.00000 0.00000 -0.00088 -0.00088 3.09813 D47 -1.09650 -0.00001 0.00000 -0.00092 -0.00092 -1.09742 D48 1.01037 -0.00001 0.00000 -0.00087 -0.00087 1.00950 D49 -1.14300 0.00000 0.00000 -0.00114 -0.00114 -1.14414 D50 0.94467 0.00000 0.00000 -0.00117 -0.00117 0.94350 D51 3.05154 0.00000 0.00000 -0.00112 -0.00112 3.05041 D52 0.78817 -0.00003 0.00000 0.00034 0.00033 0.78851 D53 -1.12437 0.00001 0.00000 0.00090 0.00090 -1.12347 D54 3.13496 0.00001 0.00000 0.00057 0.00057 3.13553 D55 -0.40399 -0.00002 0.00000 0.00806 0.00806 -0.39593 D56 0.93683 0.00003 0.00000 -0.00107 -0.00107 0.93576 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009505 0.001800 NO RMS Displacement 0.002575 0.001200 NO Predicted change in Energy=-4.762674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441991 1.482607 -0.203362 2 1 0 1.585211 1.829174 -1.227056 3 1 0 0.630072 2.045750 0.248288 4 1 0 2.349356 1.687052 0.363768 5 6 0 1.161748 -0.014084 -0.204314 6 6 0 -0.149101 -0.380486 -0.939370 7 1 0 -0.112152 -1.445660 -1.173812 8 1 0 -0.187931 0.157670 -1.890043 9 6 0 -1.414660 -0.105462 -0.135109 10 1 0 -0.875833 0.096305 1.026710 11 6 0 -2.188988 1.137769 -0.474639 12 1 0 -2.631749 1.041831 -1.469595 13 1 0 -2.991451 1.297362 0.243133 14 1 0 -1.535798 2.008137 -0.472122 15 6 0 2.332122 -0.784267 -0.792106 16 1 0 2.177693 -1.857526 -0.684436 17 1 0 2.434701 -0.552986 -1.852134 18 1 0 3.257859 -0.513318 -0.286462 19 8 0 1.034930 -0.525829 1.129375 20 8 0 0.077432 0.202005 1.819352 21 8 0 -2.285080 -1.177606 -0.028905 22 1 0 -1.788617 -1.970597 0.182338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090216 0.000000 3 H 1.086430 1.770828 0.000000 4 H 1.089378 1.770547 1.760095 0.000000 5 C 1.522702 2.150098 2.174959 2.151045 0.000000 6 C 2.558202 2.823685 2.811452 3.495021 1.546895 7 H 3.454255 3.688958 3.842292 4.270487 2.147593 8 H 2.693881 2.525373 2.967564 3.722432 2.166291 9 C 3.269110 3.732880 2.992597 4.198786 2.578957 10 H 2.967696 3.760191 2.583414 3.656749 2.383138 11 C 3.657391 3.910082 3.048631 4.647709 3.553487 12 H 4.288705 4.296683 3.820792 5.346862 4.136002 13 H 4.459718 4.836332 3.698046 5.356364 4.378261 14 H 3.035728 3.215999 2.282849 3.987007 3.381990 15 C 2.505527 2.752659 3.462425 2.728325 1.519360 16 H 3.453864 3.773225 4.301240 3.700302 2.158920 17 H 2.801350 2.605196 3.797616 3.152027 2.150845 18 H 2.699629 3.028157 3.706757 2.467753 2.156307 19 O 2.444524 3.376627 2.748317 2.685277 1.434117 20 O 2.755600 3.768511 2.484562 3.079891 2.306005 21 O 4.582382 5.045339 4.354879 5.462459 3.642139 22 H 4.744492 5.273269 4.688864 5.525770 3.561193 6 7 8 9 10 6 C 0.000000 7 H 1.091294 0.000000 8 H 1.093115 1.757668 0.000000 9 C 1.524504 2.138121 2.157289 0.000000 10 H 2.149637 2.793414 2.997403 1.296483 0.000000 11 C 2.584997 3.387653 2.639732 1.503491 2.250127 12 H 2.909925 3.552952 2.632634 2.139728 3.195121 13 H 3.506058 4.221642 3.702575 2.144120 2.555851 14 H 2.801209 3.801033 2.692856 2.143724 2.517371 15 C 2.518173 2.560784 2.905749 3.864039 3.791369 16 H 2.767780 2.377501 3.333269 4.034413 4.008677 17 H 2.745711 2.782705 2.717475 4.238636 4.434970 18 H 3.471499 3.607440 3.859426 4.692727 4.379894 19 O 2.388045 2.732499 3.328580 2.788570 2.012115 20 O 2.828632 3.421954 3.719139 2.478063 1.244254 21 O 2.454944 2.470685 3.105613 1.385064 2.173281 22 H 2.544542 2.219288 3.374386 1.928560 2.412099 11 12 13 14 15 11 C 0.000000 12 H 1.093242 0.000000 13 H 1.088400 1.768649 0.000000 14 H 1.088212 1.769127 1.770796 0.000000 15 C 4.922950 5.332320 5.809073 4.781288 0.000000 16 H 5.299406 5.670403 6.126479 5.364554 1.089645 17 H 5.112205 5.325288 6.103856 4.922260 1.089804 18 H 5.694702 6.205302 6.527856 5.419534 1.089072 19 O 3.966619 4.759910 4.507904 3.948977 2.332720 20 O 3.357783 4.343057 3.619713 3.333988 3.588324 21 O 2.359846 2.668645 2.588133 3.302549 4.696355 22 H 3.202164 3.537581 3.482824 4.040119 4.397432 16 17 18 19 20 16 H 0.000000 17 H 1.769575 0.000000 18 H 1.769757 1.769319 0.000000 19 O 2.523733 3.293856 2.635557 0.000000 20 O 3.862863 4.427926 3.880883 1.386584 0.000000 21 O 4.561617 5.098102 5.588541 3.576156 3.301643 22 H 4.061489 4.897460 5.273552 3.310083 3.298811 21 22 21 O 0.000000 22 H 0.959132 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444697 1.492239 -0.100272 2 1 0 1.587053 1.908962 -1.097592 3 1 0 0.634815 2.024328 0.390954 4 1 0 2.353451 1.654695 0.478104 5 6 0 1.161000 -0.000132 -0.204978 6 6 0 -0.151884 -0.311569 -0.961435 7 1 0 -0.117774 -1.357902 -1.269570 8 1 0 -0.191016 0.291589 -1.872241 9 6 0 -1.415497 -0.090469 -0.137717 10 1 0 -0.874319 0.028694 1.034373 11 6 0 -2.187504 1.175085 -0.388442 12 1 0 -2.632101 1.149660 -1.386874 13 1 0 -2.988430 1.286046 0.340131 14 1 0 -1.532304 2.041732 -0.326467 15 6 0 2.328637 -0.730057 -0.847075 16 1 0 2.171906 -1.807869 -0.814152 17 1 0 2.430027 -0.425721 -1.888599 18 1 0 3.255817 -0.497017 -0.325436 19 8 0 1.035168 -0.603262 1.090048 20 8 0 0.080475 0.076834 1.830753 21 8 0 -2.288215 -1.165499 -0.104904 22 1 0 -1.793240 -1.972364 0.049705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3528184 1.1308159 1.1207710 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1905265160 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1753629694 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003866 -0.000023 -0.000114 Ang= -0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013976390 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002359 -0.000003315 0.000003486 2 1 -0.000001146 -0.000001560 -0.000000087 3 1 -0.000022322 0.000004173 -0.000005123 4 1 -0.000000198 0.000000405 -0.000001706 5 6 0.000001025 -0.000014433 -0.000009991 6 6 -0.000004107 0.000033319 -0.000011647 7 1 -0.000001883 -0.000002605 0.000002338 8 1 0.000004494 0.000003118 0.000002583 9 6 0.000000900 0.000011897 -0.000007878 10 1 -0.000020321 -0.000014171 0.000010936 11 6 0.000009616 -0.000007143 -0.000003216 12 1 -0.000002901 -0.000002555 0.000001784 13 1 -0.000000275 -0.000000127 -0.000000967 14 1 0.000018589 0.000004072 0.000002784 15 6 -0.000000783 -0.000006203 0.000008175 16 1 0.000003788 0.000002716 0.000007227 17 1 -0.000004537 -0.000005625 -0.000000989 18 1 0.000002296 0.000006396 -0.000004342 19 8 0.000015676 -0.000014379 0.000000590 20 8 -0.000007450 0.000019027 0.000003418 21 8 0.000005735 -0.000010166 0.000001982 22 1 0.000001447 -0.000002840 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033319 RMS 0.000008716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031505 RMS 0.000008452 Search for a saddle point. Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06592 0.00034 0.00189 0.00203 0.00273 Eigenvalues --- 0.00420 0.00561 0.01640 0.02748 0.03164 Eigenvalues --- 0.03610 0.03719 0.03986 0.04337 0.04357 Eigenvalues --- 0.04374 0.04463 0.04496 0.04643 0.05130 Eigenvalues --- 0.06303 0.06825 0.07556 0.09070 0.09844 Eigenvalues --- 0.11698 0.12042 0.12051 0.12298 0.12356 Eigenvalues --- 0.13901 0.14242 0.14518 0.14789 0.14916 Eigenvalues --- 0.15749 0.15952 0.17630 0.18266 0.21568 Eigenvalues --- 0.22722 0.23773 0.24924 0.27503 0.28263 Eigenvalues --- 0.29161 0.31414 0.32080 0.32189 0.32670 Eigenvalues --- 0.32950 0.33086 0.33155 0.33372 0.33453 Eigenvalues --- 0.33748 0.33841 0.34285 0.38363 0.49707 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72087 -0.64129 -0.12103 0.07757 -0.07012 D33 A19 D36 D45 R13 1 -0.06804 0.06771 -0.05706 -0.05386 0.05363 RFO step: Lambda0=4.558273203D-11 Lambda=-2.12758123D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101240 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 0.00000 0.00000 0.00001 0.00001 2.06022 R2 2.05306 0.00002 0.00000 0.00005 0.00005 2.05311 R3 2.05863 0.00000 0.00000 -0.00001 -0.00001 2.05862 R4 2.87749 -0.00001 0.00000 -0.00001 -0.00001 2.87748 R5 2.92321 -0.00002 0.00000 -0.00003 -0.00003 2.92318 R6 2.87117 0.00000 0.00000 -0.00002 -0.00002 2.87116 R7 2.71009 0.00001 0.00000 -0.00001 -0.00001 2.71007 R8 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 R9 2.06569 0.00000 0.00000 -0.00002 -0.00002 2.06567 R10 2.88090 -0.00001 0.00000 -0.00001 -0.00001 2.88088 R11 2.45000 0.00000 0.00000 -0.00002 -0.00002 2.44998 R12 2.84119 -0.00002 0.00000 -0.00005 -0.00005 2.84113 R13 2.61739 0.00001 0.00000 0.00001 0.00001 2.61740 R14 2.35130 0.00000 0.00000 0.00001 0.00001 2.35131 R15 2.06593 0.00000 0.00000 -0.00001 -0.00001 2.06592 R16 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R17 2.05642 0.00001 0.00000 0.00005 0.00005 2.05647 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R19 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R20 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R21 2.62026 0.00001 0.00000 0.00007 0.00007 2.62034 R22 1.81250 0.00000 0.00000 0.00001 0.00001 1.81251 A1 1.90049 0.00000 0.00000 -0.00009 -0.00009 1.90040 A2 1.89627 0.00000 0.00000 0.00002 0.00002 1.89629 A3 1.91351 0.00000 0.00000 -0.00012 -0.00012 1.91339 A4 1.88469 0.00001 0.00000 0.00011 0.00011 1.88480 A5 1.95218 -0.00001 0.00000 0.00001 0.00001 1.95219 A6 1.91568 0.00000 0.00000 0.00008 0.00008 1.91576 A7 1.97042 -0.00003 0.00000 -0.00035 -0.00035 1.97007 A8 1.93556 0.00002 0.00000 0.00015 0.00015 1.93571 A9 1.94597 0.00001 0.00000 0.00004 0.00004 1.94601 A10 1.92715 0.00001 0.00000 0.00007 0.00007 1.92722 A11 1.85714 0.00001 0.00000 0.00016 0.00016 1.85730 A12 1.82039 -0.00001 0.00000 -0.00004 -0.00004 1.82035 A13 1.88030 0.00001 0.00000 0.00013 0.00013 1.88043 A14 1.90366 0.00000 0.00000 -0.00013 -0.00013 1.90353 A15 1.99331 -0.00001 0.00000 -0.00005 -0.00005 1.99326 A16 1.87015 0.00000 0.00000 0.00004 0.00004 1.87018 A17 1.89392 0.00000 0.00000 -0.00001 -0.00001 1.89390 A18 1.91825 0.00001 0.00000 0.00004 0.00004 1.91829 A19 1.72725 0.00002 0.00000 0.00025 0.00025 1.72750 A20 2.04607 -0.00002 0.00000 -0.00012 -0.00012 2.04594 A21 2.00699 -0.00001 0.00000 0.00000 0.00000 2.00699 A22 1.86265 -0.00001 0.00000 -0.00023 -0.00023 1.86242 A23 1.88908 -0.00001 0.00000 -0.00014 -0.00014 1.88893 A24 1.91107 0.00003 0.00000 0.00021 0.00021 1.91128 A25 2.69634 -0.00001 0.00000 -0.00022 -0.00022 2.69613 A26 1.91935 0.00000 0.00000 0.00006 0.00006 1.91942 A27 1.93054 0.00000 0.00000 0.00007 0.00007 1.93061 A28 1.93019 -0.00002 0.00000 -0.00019 -0.00019 1.93000 A29 1.89068 0.00000 0.00000 -0.00001 -0.00001 1.89067 A30 1.89166 0.00001 0.00000 0.00006 0.00006 1.89172 A31 1.90048 0.00001 0.00000 0.00001 0.00001 1.90050 A32 1.93039 0.00000 0.00000 -0.00015 -0.00015 1.93023 A33 1.91902 0.00000 0.00000 0.00001 0.00001 1.91903 A34 1.92735 0.00000 0.00000 0.00013 0.00013 1.92748 A35 1.89493 0.00000 0.00000 -0.00002 -0.00002 1.89490 A36 1.89615 0.00000 0.00000 0.00003 0.00003 1.89617 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89527 A38 1.91401 0.00000 0.00000 -0.00005 -0.00005 1.91396 A39 1.73905 0.00000 0.00000 -0.00009 -0.00009 1.73895 A40 1.90878 0.00000 0.00000 -0.00003 -0.00003 1.90876 D1 -1.10418 0.00000 0.00000 -0.00168 -0.00168 -1.10586 D2 1.06904 0.00000 0.00000 -0.00174 -0.00174 1.06730 D3 3.08938 0.00000 0.00000 -0.00167 -0.00167 3.08771 D4 1.00580 -0.00001 0.00000 -0.00187 -0.00187 1.00393 D5 -3.10416 -0.00001 0.00000 -0.00193 -0.00193 -3.10609 D6 -1.08382 -0.00001 0.00000 -0.00186 -0.00186 -1.08568 D7 3.09736 0.00000 0.00000 -0.00168 -0.00168 3.09568 D8 -1.01260 0.00000 0.00000 -0.00174 -0.00174 -1.01434 D9 1.00773 0.00000 0.00000 -0.00166 -0.00166 1.00607 D10 2.82853 0.00000 0.00000 -0.00069 -0.00069 2.82784 D11 0.80420 0.00000 0.00000 -0.00073 -0.00073 0.80347 D12 -1.34951 0.00000 0.00000 -0.00065 -0.00065 -1.35016 D13 0.65072 0.00000 0.00000 -0.00068 -0.00068 0.65004 D14 -1.37361 -0.00001 0.00000 -0.00072 -0.00072 -1.37433 D15 2.75587 -0.00001 0.00000 -0.00064 -0.00064 2.75523 D16 -1.31459 0.00000 0.00000 -0.00075 -0.00075 -1.31534 D17 2.94426 0.00000 0.00000 -0.00079 -0.00079 2.94347 D18 0.79055 0.00000 0.00000 -0.00071 -0.00071 0.78985 D19 3.02607 0.00001 0.00000 -0.00227 -0.00227 3.02380 D20 -1.16452 0.00000 0.00000 -0.00239 -0.00239 -1.16691 D21 0.92656 0.00000 0.00000 -0.00229 -0.00229 0.92427 D22 -1.05954 -0.00002 0.00000 -0.00256 -0.00256 -1.06210 D23 1.03305 -0.00002 0.00000 -0.00268 -0.00268 1.03037 D24 3.12413 -0.00002 0.00000 -0.00258 -0.00258 3.12155 D25 0.92923 0.00000 0.00000 -0.00237 -0.00237 0.92686 D26 3.02183 0.00000 0.00000 -0.00249 -0.00249 3.01933 D27 -1.17028 0.00000 0.00000 -0.00239 -0.00239 -1.17267 D28 0.94604 -0.00002 0.00000 -0.00032 -0.00032 0.94572 D29 -1.20936 0.00001 0.00000 -0.00002 -0.00002 -1.20938 D30 3.03587 0.00000 0.00000 -0.00014 -0.00014 3.03572 D31 -0.22220 0.00000 0.00000 0.00074 0.00074 -0.22147 D32 1.76970 -0.00001 0.00000 0.00057 0.00057 1.77027 D33 -2.22983 0.00000 0.00000 0.00076 0.00076 -2.22906 D34 1.87534 0.00000 0.00000 0.00086 0.00086 1.87620 D35 -2.41594 -0.00001 0.00000 0.00069 0.00069 -2.41525 D36 -0.13228 0.00000 0.00000 0.00089 0.00089 -0.13139 D37 -2.36801 0.00001 0.00000 0.00092 0.00092 -2.36709 D38 -0.37611 -0.00001 0.00000 0.00075 0.00075 -0.37536 D39 1.90755 0.00001 0.00000 0.00094 0.00094 1.90849 D40 0.02989 0.00000 0.00000 -0.00023 -0.00023 0.02966 D41 -2.10078 0.00002 0.00000 -0.00012 -0.00012 -2.10090 D42 2.12696 0.00000 0.00000 -0.00016 -0.00016 2.12680 D43 1.18298 0.00000 0.00000 0.00043 0.00043 1.18341 D44 -3.01257 0.00000 0.00000 0.00050 0.00050 -3.01207 D45 -0.90565 0.00000 0.00000 0.00044 0.00044 -0.90521 D46 3.09813 0.00000 0.00000 0.00052 0.00052 3.09866 D47 -1.09742 0.00000 0.00000 0.00059 0.00059 -1.09683 D48 1.00950 0.00000 0.00000 0.00053 0.00053 1.01003 D49 -1.14414 0.00000 0.00000 0.00033 0.00033 -1.14380 D50 0.94350 0.00000 0.00000 0.00040 0.00040 0.94390 D51 3.05041 0.00000 0.00000 0.00034 0.00034 3.05075 D52 0.78851 0.00001 0.00000 0.00013 0.00013 0.78863 D53 -1.12347 -0.00001 0.00000 -0.00009 -0.00009 -1.12355 D54 3.13553 0.00000 0.00000 0.00016 0.00016 3.13569 D55 -0.39593 0.00000 0.00000 -0.00039 -0.00039 -0.39632 D56 0.93576 -0.00001 0.00000 0.00042 0.00042 0.93617 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004168 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-1.063562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442068 1.482513 -0.203258 2 1 0 1.587126 1.828686 -1.226831 3 1 0 0.629265 2.045849 0.246621 4 1 0 2.348408 1.687144 0.365430 5 6 0 1.161755 -0.014162 -0.204325 6 6 0 -0.149075 -0.379940 -0.939694 7 1 0 -0.112269 -1.444923 -1.175062 8 1 0 -0.187769 0.159079 -1.889874 9 6 0 -1.414597 -0.105465 -0.135202 10 1 0 -0.875958 0.096345 1.026686 11 6 0 -2.189129 1.137698 -0.474389 12 1 0 -2.632322 1.041808 -1.469154 13 1 0 -2.991283 1.297332 0.243723 14 1 0 -1.535815 2.008005 -0.472086 15 6 0 2.332028 -0.784555 -0.792019 16 1 0 2.178314 -1.857702 -0.682230 17 1 0 2.433245 -0.555161 -1.852590 18 1 0 3.258191 -0.512154 -0.287937 19 8 0 1.034690 -0.526014 1.129291 20 8 0 0.077365 0.202133 1.819258 21 8 0 -2.284632 -1.177928 -0.029014 22 1 0 -1.787849 -1.970744 0.182155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090220 0.000000 3 H 1.086457 1.770796 0.000000 4 H 1.089372 1.770558 1.760182 0.000000 5 C 1.522699 2.150011 2.174982 2.151095 0.000000 6 C 2.557891 2.823981 2.810269 3.494797 1.546879 7 H 3.454019 3.688786 3.841425 4.270584 2.147683 8 H 2.693050 2.525364 2.965140 3.722038 2.166172 9 C 3.269073 3.734024 2.991875 4.198129 2.578896 10 H 2.967738 3.761134 2.583556 3.655740 2.383249 11 C 3.657595 3.911999 3.047612 4.647196 3.553609 12 H 4.289215 4.299028 3.819677 5.346946 4.136410 13 H 4.459673 4.838047 3.697114 5.355284 4.378184 14 H 3.035819 3.217850 2.281566 3.986424 3.381973 15 C 2.505647 2.751903 3.462567 2.729332 1.519351 16 H 3.453767 3.773002 4.301166 3.700331 2.158802 17 H 2.802649 2.605804 3.798195 3.155112 2.150846 18 H 2.698920 3.025477 3.706803 2.468097 2.156392 19 O 2.444550 3.376552 2.749173 2.684661 1.434110 20 O 2.755424 3.768781 2.485371 3.078395 2.305988 21 O 4.582205 5.046286 4.354252 5.461620 3.641795 22 H 4.744037 5.273648 4.688242 5.524704 3.560582 6 7 8 9 10 6 C 0.000000 7 H 1.091302 0.000000 8 H 1.093107 1.757692 0.000000 9 C 1.524497 2.138110 2.157305 0.000000 10 H 2.149851 2.793997 2.997310 1.296474 0.000000 11 C 2.584870 3.387361 2.639457 1.503463 2.249902 12 H 2.910019 3.552603 2.632880 2.139746 3.194985 13 H 3.505976 4.221568 3.702371 2.144146 2.555387 14 H 2.800713 3.800444 2.691817 2.143581 2.517176 15 C 2.518212 2.560742 2.906047 3.863907 3.791418 16 H 2.768900 2.379085 3.335290 4.034673 4.008400 17 H 2.744532 2.780353 2.716844 4.237633 4.434582 18 H 3.471559 3.607915 3.858937 4.692938 4.380604 19 O 2.388166 2.733121 3.328531 2.788335 2.012072 20 O 2.828763 3.422676 3.718846 2.478000 1.244261 21 O 2.454940 2.470602 3.105998 1.385068 2.173163 22 H 2.544560 2.219481 3.374865 1.928548 2.411977 11 12 13 14 15 11 C 0.000000 12 H 1.093239 0.000000 13 H 1.088402 1.768641 0.000000 14 H 1.088236 1.769183 1.770826 0.000000 15 C 4.923089 5.332812 5.809015 4.781314 0.000000 16 H 5.300017 5.671739 6.126693 5.364943 1.089645 17 H 5.111902 5.325157 6.103422 4.922301 1.089806 18 H 5.694740 6.205498 6.527850 5.419189 1.089072 19 O 3.966451 4.759932 4.507469 3.948817 2.332673 20 O 3.357542 4.342938 3.619167 3.333734 3.588291 21 O 2.360001 2.668730 2.588562 3.302607 4.695793 22 H 3.202263 3.537715 3.483154 4.040049 4.396527 16 17 18 19 20 16 H 0.000000 17 H 1.769561 0.000000 18 H 1.769773 1.769328 0.000000 19 O 2.522475 3.293694 2.636794 0.000000 20 O 3.861911 4.427881 3.881769 1.386623 0.000000 21 O 4.561434 5.096237 5.588666 3.575551 3.301471 22 H 4.060837 4.895069 5.273612 3.309235 3.298564 21 22 21 O 0.000000 22 H 0.959137 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444679 1.492149 -0.101721 2 1 0 1.588867 1.907403 -1.099394 3 1 0 0.633869 2.025033 0.387166 4 1 0 2.352391 1.655359 0.478066 5 6 0 1.161002 -0.000327 -0.204944 6 6 0 -0.151829 -0.312010 -0.961360 7 1 0 -0.117796 -1.358416 -1.269281 8 1 0 -0.190841 0.290995 -1.872263 9 6 0 -1.415435 -0.090664 -0.137711 10 1 0 -0.874474 0.029828 1.034333 11 6 0 -2.187716 1.174485 -0.389471 12 1 0 -2.632724 1.147996 -1.387689 13 1 0 -2.988352 1.286197 0.339309 14 1 0 -1.532445 2.041189 -0.328632 15 6 0 2.328593 -0.731089 -0.846150 16 1 0 2.172644 -1.808909 -0.809952 17 1 0 2.428617 -0.429707 -1.888667 18 1 0 3.256175 -0.495880 -0.326204 19 8 0 1.034933 -0.602174 1.090648 20 8 0 0.080359 0.078972 1.830615 21 8 0 -2.287706 -1.166027 -0.103798 22 1 0 -1.792367 -1.972517 0.051624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527542 1.1308858 1.1208908 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1975101444 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1823456413 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000520 0.000016 -0.000034 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013976510 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000553 0.000001296 0.000000846 2 1 0.000000226 0.000000326 0.000000162 3 1 0.000004822 -0.000001378 0.000000592 4 1 -0.000000728 0.000000611 0.000000962 5 6 0.000002156 0.000004935 -0.000001402 6 6 -0.000001404 -0.000007324 0.000002824 7 1 0.000001770 -0.000000272 0.000001098 8 1 -0.000001771 -0.000001524 -0.000000384 9 6 0.000001918 0.000005444 -0.000001207 10 1 -0.000000019 -0.000014173 0.000000367 11 6 -0.000002506 0.000002175 -0.000001542 12 1 0.000000589 -0.000000306 -0.000001736 13 1 -0.000000315 -0.000000611 -0.000001314 14 1 -0.000005303 -0.000002106 -0.000001792 15 6 0.000000691 0.000001818 -0.000000364 16 1 0.000000250 -0.000000142 0.000000876 17 1 0.000001011 0.000000414 0.000001180 18 1 -0.000000325 0.000000096 0.000001537 19 8 -0.000009100 0.000006465 0.000007021 20 8 0.000009293 0.000001904 -0.000005260 21 8 -0.000001237 0.000001160 -0.000001765 22 1 -0.000000568 0.000001193 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014173 RMS 0.000003337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009671 RMS 0.000002489 Search for a saddle point. Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06589 0.00068 0.00165 0.00200 0.00271 Eigenvalues --- 0.00423 0.00561 0.01639 0.02748 0.03165 Eigenvalues --- 0.03608 0.03723 0.03988 0.04337 0.04357 Eigenvalues --- 0.04374 0.04464 0.04496 0.04645 0.05131 Eigenvalues --- 0.06303 0.06825 0.07555 0.09073 0.09845 Eigenvalues --- 0.11712 0.12044 0.12054 0.12299 0.12356 Eigenvalues --- 0.13906 0.14243 0.14532 0.14793 0.14916 Eigenvalues --- 0.15749 0.15953 0.17630 0.18271 0.21580 Eigenvalues --- 0.22722 0.23781 0.24926 0.27503 0.28264 Eigenvalues --- 0.29160 0.31415 0.32081 0.32189 0.32670 Eigenvalues --- 0.32950 0.33086 0.33154 0.33373 0.33452 Eigenvalues --- 0.33748 0.33844 0.34294 0.38373 0.49709 Eigenvectors required to have negative eigenvalues: R14 R11 R21 D52 A25 1 0.72091 -0.64112 -0.12047 0.07811 -0.07017 A19 D33 D36 R13 D45 1 0.06856 -0.06806 -0.05627 0.05379 -0.05367 RFO step: Lambda0=8.277788871D-11 Lambda=-2.12997031D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042123 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R2 2.05311 0.00000 0.00000 -0.00002 -0.00002 2.05309 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.87748 0.00000 0.00000 0.00000 0.00000 2.87748 R5 2.92318 0.00001 0.00000 0.00000 0.00000 2.92318 R6 2.87116 0.00000 0.00000 0.00001 0.00001 2.87117 R7 2.71007 0.00000 0.00000 0.00001 0.00001 2.71009 R8 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R9 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R10 2.88088 0.00000 0.00000 -0.00001 -0.00001 2.88087 R11 2.44998 0.00000 0.00000 0.00005 0.00005 2.45003 R12 2.84113 0.00001 0.00000 0.00002 0.00002 2.84115 R13 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R14 2.35131 0.00000 0.00000 -0.00002 -0.00002 2.35129 R15 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R16 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R17 2.05647 0.00000 0.00000 -0.00002 -0.00002 2.05645 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R19 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R20 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R21 2.62034 -0.00001 0.00000 -0.00003 -0.00003 2.62031 R22 1.81251 0.00000 0.00000 -0.00001 -0.00001 1.81250 A1 1.90040 0.00000 0.00000 0.00003 0.00003 1.90043 A2 1.89629 0.00000 0.00000 -0.00001 -0.00001 1.89628 A3 1.91339 0.00000 0.00000 0.00005 0.00005 1.91344 A4 1.88480 0.00000 0.00000 -0.00003 -0.00003 1.88476 A5 1.95219 0.00000 0.00000 -0.00001 -0.00001 1.95219 A6 1.91576 0.00000 0.00000 -0.00003 -0.00003 1.91572 A7 1.97007 0.00001 0.00000 0.00014 0.00014 1.97021 A8 1.93571 0.00000 0.00000 -0.00004 -0.00004 1.93567 A9 1.94601 0.00000 0.00000 -0.00003 -0.00003 1.94598 A10 1.92722 0.00000 0.00000 -0.00005 -0.00005 1.92717 A11 1.85730 0.00000 0.00000 -0.00003 -0.00003 1.85726 A12 1.82035 0.00000 0.00000 0.00000 0.00000 1.82035 A13 1.88043 0.00000 0.00000 -0.00008 -0.00008 1.88035 A14 1.90353 0.00000 0.00000 0.00005 0.00005 1.90357 A15 1.99326 0.00000 0.00000 0.00006 0.00006 1.99332 A16 1.87018 0.00000 0.00000 -0.00001 -0.00001 1.87017 A17 1.89390 0.00000 0.00000 0.00000 0.00000 1.89390 A18 1.91829 0.00000 0.00000 -0.00002 -0.00002 1.91827 A19 1.72750 -0.00001 0.00000 -0.00008 -0.00008 1.72743 A20 2.04594 0.00001 0.00000 0.00004 0.00004 2.04598 A21 2.00699 0.00000 0.00000 -0.00001 -0.00001 2.00698 A22 1.86242 0.00000 0.00000 0.00001 0.00001 1.86243 A23 1.88893 0.00000 0.00000 0.00014 0.00014 1.88907 A24 1.91128 -0.00001 0.00000 -0.00008 -0.00008 1.91119 A25 2.69613 0.00000 0.00000 -0.00004 -0.00004 2.69609 A26 1.91942 0.00000 0.00000 -0.00003 -0.00003 1.91939 A27 1.93061 0.00000 0.00000 -0.00003 -0.00003 1.93059 A28 1.93000 0.00000 0.00000 0.00007 0.00007 1.93006 A29 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A30 1.89172 0.00000 0.00000 -0.00001 -0.00001 1.89172 A31 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A32 1.93023 0.00000 0.00000 0.00002 0.00002 1.93025 A33 1.91903 0.00000 0.00000 0.00000 0.00000 1.91903 A34 1.92748 0.00000 0.00000 -0.00002 -0.00002 1.92746 A35 1.89490 0.00000 0.00000 0.00001 0.00001 1.89491 A36 1.89617 0.00000 0.00000 -0.00001 -0.00001 1.89616 A37 1.89527 0.00000 0.00000 0.00000 0.00000 1.89526 A38 1.91396 0.00000 0.00000 0.00000 0.00000 1.91397 A39 1.73895 0.00000 0.00000 0.00003 0.00003 1.73898 A40 1.90876 0.00000 0.00000 0.00002 0.00002 1.90878 D1 -1.10586 0.00000 0.00000 0.00050 0.00050 -1.10536 D2 1.06730 0.00000 0.00000 0.00051 0.00051 1.06781 D3 3.08771 0.00000 0.00000 0.00047 0.00047 3.08818 D4 1.00393 0.00000 0.00000 0.00057 0.00057 1.00450 D5 -3.10609 0.00000 0.00000 0.00058 0.00058 -3.10551 D6 -1.08568 0.00000 0.00000 0.00054 0.00054 -1.08515 D7 3.09568 0.00000 0.00000 0.00050 0.00050 3.09618 D8 -1.01434 0.00000 0.00000 0.00051 0.00051 -1.01383 D9 1.00607 0.00000 0.00000 0.00047 0.00047 1.00654 D10 2.82784 0.00000 0.00000 0.00027 0.00027 2.82812 D11 0.80347 0.00000 0.00000 0.00031 0.00031 0.80377 D12 -1.35016 0.00000 0.00000 0.00025 0.00025 -1.34991 D13 0.65004 0.00000 0.00000 0.00026 0.00026 0.65030 D14 -1.37433 0.00000 0.00000 0.00029 0.00029 -1.37404 D15 2.75523 0.00000 0.00000 0.00024 0.00024 2.75547 D16 -1.31534 0.00000 0.00000 0.00030 0.00030 -1.31503 D17 2.94347 0.00000 0.00000 0.00033 0.00033 2.94381 D18 0.78985 0.00000 0.00000 0.00028 0.00028 0.79013 D19 3.02380 0.00000 0.00000 0.00020 0.00020 3.02400 D20 -1.16691 0.00000 0.00000 0.00022 0.00022 -1.16669 D21 0.92427 0.00000 0.00000 0.00021 0.00021 0.92448 D22 -1.06210 0.00000 0.00000 0.00031 0.00031 -1.06179 D23 1.03037 0.00000 0.00000 0.00033 0.00033 1.03070 D24 3.12155 0.00000 0.00000 0.00032 0.00032 3.12187 D25 0.92686 0.00000 0.00000 0.00025 0.00025 0.92711 D26 3.01933 0.00000 0.00000 0.00027 0.00027 3.01960 D27 -1.17267 0.00000 0.00000 0.00026 0.00026 -1.17241 D28 0.94572 0.00001 0.00000 0.00025 0.00025 0.94597 D29 -1.20938 0.00000 0.00000 0.00012 0.00012 -1.20925 D30 3.03572 0.00000 0.00000 0.00019 0.00019 3.03592 D31 -0.22147 0.00000 0.00000 -0.00070 -0.00070 -0.22217 D32 1.77027 0.00000 0.00000 -0.00072 -0.00072 1.76955 D33 -2.22906 0.00000 0.00000 -0.00082 -0.00082 -2.22988 D34 1.87620 0.00000 0.00000 -0.00077 -0.00077 1.87544 D35 -2.41525 0.00000 0.00000 -0.00078 -0.00078 -2.41603 D36 -0.13139 0.00000 0.00000 -0.00088 -0.00088 -0.13228 D37 -2.36709 0.00000 0.00000 -0.00079 -0.00079 -2.36789 D38 -0.37536 0.00000 0.00000 -0.00081 -0.00081 -0.37617 D39 1.90849 0.00000 0.00000 -0.00091 -0.00091 1.90759 D40 0.02966 0.00000 0.00000 0.00187 0.00187 0.03154 D41 -2.10090 0.00000 0.00000 0.00186 0.00186 -2.09904 D42 2.12680 0.00000 0.00000 0.00188 0.00188 2.12867 D43 1.18341 0.00000 0.00000 -0.00007 -0.00007 1.18334 D44 -3.01207 0.00000 0.00000 -0.00011 -0.00011 -3.01218 D45 -0.90521 0.00000 0.00000 -0.00009 -0.00009 -0.90531 D46 3.09866 0.00000 0.00000 -0.00014 -0.00014 3.09851 D47 -1.09683 0.00000 0.00000 -0.00018 -0.00018 -1.09700 D48 1.01003 0.00000 0.00000 -0.00016 -0.00016 1.00987 D49 -1.14380 0.00000 0.00000 -0.00001 -0.00001 -1.14382 D50 0.94390 0.00000 0.00000 -0.00005 -0.00005 0.94385 D51 3.05075 0.00000 0.00000 -0.00003 -0.00003 3.05072 D52 0.78863 0.00000 0.00000 -0.00018 -0.00018 0.78845 D53 -1.12355 0.00000 0.00000 -0.00017 -0.00017 -1.12372 D54 3.13569 0.00000 0.00000 -0.00022 -0.00022 3.13547 D55 -0.39632 0.00000 0.00000 -0.00159 -0.00159 -0.39790 D56 0.93617 0.00000 0.00000 0.00014 0.00014 0.93631 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.060851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5469 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5194 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4341 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2965 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5035 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3851 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2443 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0932 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3866 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9591 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8849 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6494 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6294 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9909 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.8523 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7647 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.8769 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9078 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.4982 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4216 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4153 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.2984 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7407 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0641 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.2054 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1535 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5126 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.91 -DE/DX = 0.0 ! ! A19 A(6,9,10) 98.9787 -DE/DX = 0.0 ! ! A20 A(6,9,11) 117.224 -DE/DX = 0.0 ! ! A21 A(6,9,21) 114.9922 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7087 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.2278 -DE/DX = 0.0 ! ! A24 A(11,9,21) 109.508 -DE/DX = 0.0 ! ! A25 A(9,10,20) 154.4769 -DE/DX = 0.0 ! ! A26 A(9,11,12) 109.9745 -DE/DX = 0.0 ! ! A27 A(9,11,13) 110.616 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.5807 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.3272 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.3878 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.8905 -DE/DX = 0.0 ! ! A32 A(5,15,16) 110.5942 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.9522 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.4364 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.5698 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.6427 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.5907 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.6619 -DE/DX = 0.0 ! ! A39 A(10,20,19) 99.6347 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.3636 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.3613 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.152 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.9129 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.5208 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.9659 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.205 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.3693 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.1173 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.6435 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 162.0235 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 46.0352 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -77.3583 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 37.2448 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -78.7435 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 157.863 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -75.3632 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 168.6485 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 45.255 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.2512 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.8589 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.957 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.8541 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.0358 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.8517 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 53.105 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.9949 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.1892 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 54.1856 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.2921 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 173.9342 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -12.6891 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 101.429 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -127.716 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 107.4985 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -138.3834 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -7.5284 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -135.6245 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -21.5063 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 109.3486 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 1.6997 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -120.3728 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 121.8564 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 67.8046 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -172.5788 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -51.865 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 177.54 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -62.8435 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 57.8704 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -65.5352 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 54.0814 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 174.7952 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) 45.1854 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) -64.3748 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) 179.6615 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) -22.7072 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) 53.6388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442068 1.482513 -0.203258 2 1 0 1.587126 1.828686 -1.226831 3 1 0 0.629265 2.045849 0.246621 4 1 0 2.348408 1.687144 0.365430 5 6 0 1.161755 -0.014162 -0.204325 6 6 0 -0.149075 -0.379940 -0.939694 7 1 0 -0.112269 -1.444923 -1.175062 8 1 0 -0.187769 0.159079 -1.889874 9 6 0 -1.414597 -0.105465 -0.135202 10 1 0 -0.875958 0.096345 1.026686 11 6 0 -2.189129 1.137698 -0.474389 12 1 0 -2.632322 1.041808 -1.469154 13 1 0 -2.991283 1.297332 0.243723 14 1 0 -1.535815 2.008005 -0.472086 15 6 0 2.332028 -0.784555 -0.792019 16 1 0 2.178314 -1.857702 -0.682230 17 1 0 2.433245 -0.555161 -1.852590 18 1 0 3.258191 -0.512154 -0.287937 19 8 0 1.034690 -0.526014 1.129291 20 8 0 0.077365 0.202133 1.819258 21 8 0 -2.284632 -1.177928 -0.029014 22 1 0 -1.787849 -1.970744 0.182155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090220 0.000000 3 H 1.086457 1.770796 0.000000 4 H 1.089372 1.770558 1.760182 0.000000 5 C 1.522699 2.150011 2.174982 2.151095 0.000000 6 C 2.557891 2.823981 2.810269 3.494797 1.546879 7 H 3.454019 3.688786 3.841425 4.270584 2.147683 8 H 2.693050 2.525364 2.965140 3.722038 2.166172 9 C 3.269073 3.734024 2.991875 4.198129 2.578896 10 H 2.967738 3.761134 2.583556 3.655740 2.383249 11 C 3.657595 3.911999 3.047612 4.647196 3.553609 12 H 4.289215 4.299028 3.819677 5.346946 4.136410 13 H 4.459673 4.838047 3.697114 5.355284 4.378184 14 H 3.035819 3.217850 2.281566 3.986424 3.381973 15 C 2.505647 2.751903 3.462567 2.729332 1.519351 16 H 3.453767 3.773002 4.301166 3.700331 2.158802 17 H 2.802649 2.605804 3.798195 3.155112 2.150846 18 H 2.698920 3.025477 3.706803 2.468097 2.156392 19 O 2.444550 3.376552 2.749173 2.684661 1.434110 20 O 2.755424 3.768781 2.485371 3.078395 2.305988 21 O 4.582205 5.046286 4.354252 5.461620 3.641795 22 H 4.744037 5.273648 4.688242 5.524704 3.560582 6 7 8 9 10 6 C 0.000000 7 H 1.091302 0.000000 8 H 1.093107 1.757692 0.000000 9 C 1.524497 2.138110 2.157305 0.000000 10 H 2.149851 2.793997 2.997310 1.296474 0.000000 11 C 2.584870 3.387361 2.639457 1.503463 2.249902 12 H 2.910019 3.552603 2.632880 2.139746 3.194985 13 H 3.505976 4.221568 3.702371 2.144146 2.555387 14 H 2.800713 3.800444 2.691817 2.143581 2.517176 15 C 2.518212 2.560742 2.906047 3.863907 3.791418 16 H 2.768900 2.379085 3.335290 4.034673 4.008400 17 H 2.744532 2.780353 2.716844 4.237633 4.434582 18 H 3.471559 3.607915 3.858937 4.692938 4.380604 19 O 2.388166 2.733121 3.328531 2.788335 2.012072 20 O 2.828763 3.422676 3.718846 2.478000 1.244261 21 O 2.454940 2.470602 3.105998 1.385068 2.173163 22 H 2.544560 2.219481 3.374865 1.928548 2.411977 11 12 13 14 15 11 C 0.000000 12 H 1.093239 0.000000 13 H 1.088402 1.768641 0.000000 14 H 1.088236 1.769183 1.770826 0.000000 15 C 4.923089 5.332812 5.809015 4.781314 0.000000 16 H 5.300017 5.671739 6.126693 5.364943 1.089645 17 H 5.111902 5.325157 6.103422 4.922301 1.089806 18 H 5.694740 6.205498 6.527850 5.419189 1.089072 19 O 3.966451 4.759932 4.507469 3.948817 2.332673 20 O 3.357542 4.342938 3.619167 3.333734 3.588291 21 O 2.360001 2.668730 2.588562 3.302607 4.695793 22 H 3.202263 3.537715 3.483154 4.040049 4.396527 16 17 18 19 20 16 H 0.000000 17 H 1.769561 0.000000 18 H 1.769773 1.769328 0.000000 19 O 2.522475 3.293694 2.636794 0.000000 20 O 3.861911 4.427881 3.881769 1.386623 0.000000 21 O 4.561434 5.096237 5.588666 3.575551 3.301471 22 H 4.060837 4.895069 5.273612 3.309235 3.298564 21 22 21 O 0.000000 22 H 0.959137 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444679 1.492149 -0.101721 2 1 0 1.588867 1.907403 -1.099394 3 1 0 0.633869 2.025033 0.387166 4 1 0 2.352391 1.655359 0.478066 5 6 0 1.161002 -0.000327 -0.204944 6 6 0 -0.151829 -0.312010 -0.961360 7 1 0 -0.117796 -1.358416 -1.269281 8 1 0 -0.190841 0.290995 -1.872263 9 6 0 -1.415435 -0.090664 -0.137711 10 1 0 -0.874474 0.029828 1.034333 11 6 0 -2.187716 1.174485 -0.389471 12 1 0 -2.632724 1.147996 -1.387689 13 1 0 -2.988352 1.286197 0.339309 14 1 0 -1.532445 2.041189 -0.328632 15 6 0 2.328593 -0.731089 -0.846150 16 1 0 2.172644 -1.808909 -0.809952 17 1 0 2.428617 -0.429707 -1.888667 18 1 0 3.256175 -0.495880 -0.326204 19 8 0 1.034933 -0.602174 1.090648 20 8 0 0.080359 0.078972 1.830615 21 8 0 -2.287706 -1.166027 -0.103798 22 1 0 -1.792367 -1.972517 0.051624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527542 1.1308858 1.1208908 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.31345 -19.29651 -19.28421 -10.36289 -10.35983 Alpha occ. eigenvalues -- -10.30266 -10.28790 -10.28613 -10.28009 -1.23823 Alpha occ. eigenvalues -- -1.16550 -0.99211 -0.91188 -0.86169 -0.81094 Alpha occ. eigenvalues -- -0.80047 -0.70822 -0.68399 -0.63742 -0.58755 Alpha occ. eigenvalues -- -0.58416 -0.55412 -0.54751 -0.52608 -0.51850 Alpha occ. eigenvalues -- -0.49943 -0.48712 -0.48405 -0.47711 -0.46802 Alpha occ. eigenvalues -- -0.45312 -0.45125 -0.43822 -0.41936 -0.39215 Alpha occ. eigenvalues -- -0.34033 -0.28935 Alpha virt. eigenvalues -- 0.02584 0.03436 0.03648 0.04022 0.04914 Alpha virt. eigenvalues -- 0.05480 0.05659 0.05842 0.06393 0.07421 Alpha virt. eigenvalues -- 0.07732 0.08433 0.08641 0.09831 0.10591 Alpha virt. eigenvalues -- 0.11003 0.11475 0.11843 0.12140 0.12482 Alpha virt. eigenvalues -- 0.12860 0.13158 0.13478 0.14034 0.14318 Alpha virt. eigenvalues -- 0.14611 0.14677 0.15460 0.16075 0.16202 Alpha virt. eigenvalues -- 0.16735 0.17222 0.17633 0.18352 0.18876 Alpha virt. eigenvalues -- 0.19251 0.19845 0.20859 0.21404 0.21842 Alpha virt. eigenvalues -- 0.22575 0.22730 0.23357 0.23703 0.24055 Alpha virt. eigenvalues -- 0.24525 0.24840 0.25585 0.26172 0.26647 Alpha virt. eigenvalues -- 0.27051 0.27266 0.27690 0.28179 0.29158 Alpha virt. eigenvalues -- 0.29382 0.29482 0.30187 0.31038 0.31495 Alpha virt. eigenvalues -- 0.32306 0.32544 0.32888 0.33178 0.33261 Alpha virt. eigenvalues -- 0.33430 0.34376 0.34648 0.35688 0.36084 Alpha virt. eigenvalues -- 0.36644 0.36910 0.37439 0.38016 0.38218 Alpha virt. eigenvalues -- 0.38716 0.39266 0.39701 0.39861 0.40054 Alpha virt. eigenvalues -- 0.40442 0.41194 0.41479 0.41799 0.42102 Alpha virt. eigenvalues -- 0.42464 0.43119 0.43664 0.43706 0.44036 Alpha virt. eigenvalues -- 0.45071 0.45384 0.46366 0.46569 0.46825 Alpha virt. eigenvalues -- 0.47251 0.47620 0.48006 0.48831 0.49076 Alpha virt. eigenvalues -- 0.49407 0.49828 0.50624 0.50918 0.52034 Alpha virt. eigenvalues -- 0.52305 0.52450 0.53206 0.53397 0.53938 Alpha virt. eigenvalues -- 0.54688 0.54887 0.55286 0.55661 0.56064 Alpha virt. eigenvalues -- 0.57563 0.57916 0.58227 0.58569 0.59604 Alpha virt. eigenvalues -- 0.60106 0.60392 0.61117 0.61791 0.62250 Alpha virt. eigenvalues -- 0.62932 0.63391 0.63507 0.63942 0.64385 Alpha virt. eigenvalues -- 0.65273 0.65739 0.66716 0.66837 0.68017 Alpha virt. eigenvalues -- 0.68738 0.68875 0.70243 0.71123 0.71999 Alpha virt. eigenvalues -- 0.72471 0.72682 0.74300 0.74634 0.75221 Alpha virt. eigenvalues -- 0.76163 0.76491 0.76670 0.77987 0.78523 Alpha virt. eigenvalues -- 0.79222 0.79247 0.79646 0.80512 0.80854 Alpha virt. eigenvalues -- 0.81877 0.82606 0.82741 0.84157 0.84971 Alpha virt. eigenvalues -- 0.85217 0.85381 0.86577 0.86820 0.87254 Alpha virt. eigenvalues -- 0.88480 0.89287 0.89651 0.90326 0.90787 Alpha virt. eigenvalues -- 0.91150 0.91688 0.92713 0.93271 0.93490 Alpha virt. eigenvalues -- 0.94505 0.94698 0.95179 0.95562 0.96152 Alpha virt. eigenvalues -- 0.97167 0.97461 0.97855 0.98844 0.99060 Alpha virt. eigenvalues -- 0.99549 1.00061 1.00420 1.01005 1.01906 Alpha virt. eigenvalues -- 1.02763 1.03354 1.03941 1.04714 1.05153 Alpha virt. eigenvalues -- 1.06157 1.06802 1.07556 1.08165 1.08825 Alpha virt. eigenvalues -- 1.09892 1.10096 1.10630 1.11104 1.11960 Alpha virt. eigenvalues -- 1.12161 1.12606 1.13198 1.13494 1.14294 Alpha virt. eigenvalues -- 1.15743 1.15924 1.16398 1.16681 1.17572 Alpha virt. eigenvalues -- 1.19142 1.19617 1.20172 1.20493 1.20774 Alpha virt. eigenvalues -- 1.22162 1.22709 1.23682 1.24230 1.24649 Alpha virt. eigenvalues -- 1.24873 1.27280 1.27818 1.28396 1.29171 Alpha virt. eigenvalues -- 1.30144 1.31164 1.31279 1.32463 1.32625 Alpha virt. eigenvalues -- 1.33925 1.34851 1.35343 1.36310 1.36503 Alpha virt. eigenvalues -- 1.37609 1.38211 1.39074 1.39526 1.40402 Alpha virt. eigenvalues -- 1.41015 1.41817 1.42443 1.42863 1.43797 Alpha virt. eigenvalues -- 1.43955 1.45134 1.45275 1.46831 1.47549 Alpha virt. eigenvalues -- 1.48079 1.48845 1.49648 1.51109 1.52118 Alpha virt. eigenvalues -- 1.52425 1.52918 1.53375 1.54261 1.54445 Alpha virt. eigenvalues -- 1.56048 1.56524 1.56620 1.56977 1.57683 Alpha virt. eigenvalues -- 1.58757 1.59026 1.59630 1.60509 1.61440 Alpha virt. eigenvalues -- 1.61838 1.62750 1.63342 1.63571 1.64329 Alpha virt. eigenvalues -- 1.64653 1.64934 1.65828 1.66992 1.67356 Alpha virt. eigenvalues -- 1.67970 1.68522 1.68995 1.69780 1.70430 Alpha virt. eigenvalues -- 1.70863 1.72389 1.72970 1.73514 1.74328 Alpha virt. eigenvalues -- 1.75148 1.76046 1.76684 1.77740 1.78150 Alpha virt. eigenvalues -- 1.78475 1.80017 1.80402 1.80781 1.81387 Alpha virt. eigenvalues -- 1.82200 1.83219 1.83542 1.83698 1.84680 Alpha virt. eigenvalues -- 1.85891 1.87025 1.87758 1.88893 1.89259 Alpha virt. eigenvalues -- 1.90416 1.91024 1.92167 1.93229 1.93386 Alpha virt. eigenvalues -- 1.94875 1.96113 1.96574 1.97841 1.99120 Alpha virt. eigenvalues -- 1.99903 2.00009 2.01170 2.02533 2.03657 Alpha virt. eigenvalues -- 2.04163 2.04858 2.05194 2.06442 2.07722 Alpha virt. eigenvalues -- 2.08555 2.10784 2.10842 2.12066 2.12452 Alpha virt. eigenvalues -- 2.13844 2.14380 2.14678 2.15484 2.16351 Alpha virt. eigenvalues -- 2.17449 2.17868 2.19070 2.21198 2.21600 Alpha virt. eigenvalues -- 2.22669 2.23386 2.24745 2.25565 2.27702 Alpha virt. eigenvalues -- 2.29317 2.29942 2.30169 2.31434 2.33314 Alpha virt. eigenvalues -- 2.34247 2.35265 2.36341 2.38056 2.38487 Alpha virt. eigenvalues -- 2.39851 2.41960 2.42918 2.43645 2.44510 Alpha virt. eigenvalues -- 2.46767 2.47278 2.47495 2.48555 2.51176 Alpha virt. eigenvalues -- 2.53640 2.56203 2.58452 2.60113 2.62219 Alpha virt. eigenvalues -- 2.63931 2.64718 2.65644 2.68946 2.69150 Alpha virt. eigenvalues -- 2.72155 2.73973 2.74433 2.77278 2.79079 Alpha virt. eigenvalues -- 2.79909 2.82112 2.82529 2.84019 2.86893 Alpha virt. eigenvalues -- 2.89153 2.91120 2.92138 2.92871 2.94440 Alpha virt. eigenvalues -- 2.97701 2.98557 3.00744 3.02406 3.04982 Alpha virt. eigenvalues -- 3.06347 3.10222 3.10655 3.11573 3.13844 Alpha virt. eigenvalues -- 3.14460 3.15171 3.17005 3.21084 3.22644 Alpha virt. eigenvalues -- 3.25861 3.27967 3.29736 3.30717 3.31701 Alpha virt. eigenvalues -- 3.32884 3.33780 3.35663 3.37333 3.37944 Alpha virt. eigenvalues -- 3.40111 3.41161 3.43272 3.44206 3.45161 Alpha virt. eigenvalues -- 3.45883 3.48537 3.49700 3.49910 3.51334 Alpha virt. eigenvalues -- 3.51897 3.53681 3.53966 3.54949 3.55891 Alpha virt. eigenvalues -- 3.56517 3.57412 3.58850 3.59102 3.59230 Alpha virt. eigenvalues -- 3.60925 3.61581 3.63111 3.63741 3.65251 Alpha virt. eigenvalues -- 3.66768 3.67399 3.68110 3.68742 3.69839 Alpha virt. eigenvalues -- 3.71419 3.71500 3.72711 3.74832 3.75746 Alpha virt. eigenvalues -- 3.76917 3.77333 3.78782 3.80609 3.81649 Alpha virt. eigenvalues -- 3.82097 3.83564 3.84239 3.85471 3.86465 Alpha virt. eigenvalues -- 3.87856 3.89064 3.91540 3.92125 3.93237 Alpha virt. eigenvalues -- 3.94669 3.95542 3.95854 3.96829 3.98206 Alpha virt. eigenvalues -- 3.98274 3.99347 3.99374 4.01501 4.03695 Alpha virt. eigenvalues -- 4.05196 4.05595 4.07095 4.08048 4.08598 Alpha virt. eigenvalues -- 4.09489 4.10894 4.11032 4.13011 4.14171 Alpha virt. eigenvalues -- 4.16627 4.17587 4.18087 4.18785 4.20212 Alpha virt. eigenvalues -- 4.22264 4.23840 4.24707 4.25448 4.27842 Alpha virt. eigenvalues -- 4.28569 4.29602 4.31042 4.32889 4.34028 Alpha virt. eigenvalues -- 4.36036 4.36935 4.37720 4.38997 4.40606 Alpha virt. eigenvalues -- 4.41592 4.45215 4.46437 4.46707 4.47554 Alpha virt. eigenvalues -- 4.49273 4.51065 4.51929 4.53204 4.55871 Alpha virt. eigenvalues -- 4.57204 4.58338 4.60440 4.61100 4.61379 Alpha virt. eigenvalues -- 4.61938 4.65406 4.65627 4.66467 4.67779 Alpha virt. eigenvalues -- 4.69243 4.70169 4.71003 4.71860 4.72906 Alpha virt. eigenvalues -- 4.75653 4.76611 4.78688 4.80339 4.81891 Alpha virt. eigenvalues -- 4.83039 4.83394 4.86462 4.88290 4.89211 Alpha virt. eigenvalues -- 4.91547 4.92791 4.93627 4.94416 4.95523 Alpha virt. eigenvalues -- 4.97915 4.99887 5.00364 5.01104 5.03473 Alpha virt. eigenvalues -- 5.05089 5.06088 5.06834 5.10226 5.11244 Alpha virt. eigenvalues -- 5.12744 5.13593 5.14687 5.15091 5.15730 Alpha virt. eigenvalues -- 5.15877 5.18748 5.18942 5.22487 5.23875 Alpha virt. eigenvalues -- 5.25386 5.26771 5.27903 5.28400 5.31224 Alpha virt. eigenvalues -- 5.33789 5.35097 5.35405 5.36281 5.38075 Alpha virt. eigenvalues -- 5.39609 5.40370 5.41483 5.45250 5.46222 Alpha virt. eigenvalues -- 5.47538 5.50028 5.51570 5.53045 5.53908 Alpha virt. eigenvalues -- 5.54550 5.58950 5.60118 5.61198 5.66904 Alpha virt. eigenvalues -- 5.68281 5.70672 5.74733 5.80068 5.82676 Alpha virt. eigenvalues -- 5.83457 5.84465 5.86335 5.87418 5.90660 Alpha virt. eigenvalues -- 5.92757 5.94567 5.97215 5.98616 5.99628 Alpha virt. eigenvalues -- 6.04658 6.07081 6.08473 6.09886 6.12097 Alpha virt. eigenvalues -- 6.15719 6.26519 6.35097 6.37129 6.41272 Alpha virt. eigenvalues -- 6.42189 6.50539 6.56810 6.58104 6.58240 Alpha virt. eigenvalues -- 6.60146 6.60255 6.61610 6.63837 6.66690 Alpha virt. eigenvalues -- 6.70105 6.71751 6.73921 6.75529 6.78552 Alpha virt. eigenvalues -- 6.79239 6.86869 6.90038 6.99094 7.02767 Alpha virt. eigenvalues -- 7.03914 7.08790 7.10008 7.13495 7.17156 Alpha virt. eigenvalues -- 7.17777 7.19205 7.21337 7.25689 7.33292 Alpha virt. eigenvalues -- 7.42078 7.46432 7.49306 7.54749 7.59961 Alpha virt. eigenvalues -- 7.70869 7.82595 7.93365 8.02510 8.09325 Alpha virt. eigenvalues -- 8.32597 8.51212 14.51142 15.90324 16.55686 Alpha virt. eigenvalues -- 17.64920 17.83572 18.12145 18.63370 19.10625 Alpha virt. eigenvalues -- 19.77984 Beta occ. eigenvalues -- -19.31144 -19.28494 -19.28180 -10.35962 -10.35634 Beta occ. eigenvalues -- -10.30243 -10.28796 -10.28617 -10.28007 -1.22463 Beta occ. eigenvalues -- -1.15821 -0.97602 -0.90226 -0.85482 -0.80929 Beta occ. eigenvalues -- -0.79999 -0.69771 -0.67356 -0.62737 -0.58046 Beta occ. eigenvalues -- -0.57706 -0.54982 -0.54276 -0.51773 -0.50174 Beta occ. eigenvalues -- -0.49432 -0.48492 -0.48096 -0.46920 -0.46489 Beta occ. eigenvalues -- -0.44822 -0.43372 -0.42858 -0.41269 -0.37214 Beta occ. eigenvalues -- -0.32185 Beta virt. eigenvalues -- -0.03216 0.02806 0.03576 0.03787 0.04264 Beta virt. eigenvalues -- 0.05010 0.05719 0.05754 0.06029 0.06661 Beta virt. eigenvalues -- 0.07479 0.07894 0.08567 0.08829 0.09964 Beta virt. eigenvalues -- 0.10694 0.11093 0.11610 0.12107 0.12235 Beta virt. eigenvalues -- 0.12597 0.12996 0.13313 0.13697 0.14189 Beta virt. eigenvalues -- 0.14539 0.14731 0.14883 0.15589 0.16333 Beta virt. eigenvalues -- 0.16415 0.16813 0.17356 0.17772 0.18507 Beta virt. eigenvalues -- 0.19106 0.19552 0.20047 0.21037 0.21644 Beta virt. eigenvalues -- 0.22061 0.22762 0.22966 0.23486 0.23932 Beta virt. eigenvalues -- 0.24244 0.24755 0.25026 0.25729 0.26339 Beta virt. eigenvalues -- 0.26785 0.27268 0.27463 0.27832 0.28310 Beta virt. eigenvalues -- 0.29288 0.29514 0.29872 0.30361 0.31130 Beta virt. eigenvalues -- 0.31657 0.32440 0.32704 0.33035 0.33360 Beta virt. eigenvalues -- 0.33410 0.33568 0.34489 0.34859 0.35873 Beta virt. eigenvalues -- 0.36179 0.36804 0.37011 0.37571 0.38188 Beta virt. eigenvalues -- 0.38372 0.38898 0.39431 0.39777 0.40087 Beta virt. eigenvalues -- 0.40417 0.40580 0.41337 0.41722 0.41913 Beta virt. eigenvalues -- 0.42254 0.42621 0.43258 0.43837 0.44000 Beta virt. eigenvalues -- 0.44177 0.45304 0.45516 0.46496 0.46648 Beta virt. eigenvalues -- 0.46935 0.47437 0.47711 0.48240 0.48926 Beta virt. eigenvalues -- 0.49225 0.49538 0.49970 0.50800 0.51251 Beta virt. eigenvalues -- 0.52164 0.52533 0.52664 0.53305 0.53475 Beta virt. eigenvalues -- 0.54093 0.54781 0.55019 0.55375 0.55873 Beta virt. eigenvalues -- 0.56174 0.57687 0.57996 0.58448 0.58700 Beta virt. eigenvalues -- 0.59770 0.60185 0.60479 0.61205 0.62025 Beta virt. eigenvalues -- 0.62335 0.63003 0.63563 0.63631 0.64014 Beta virt. eigenvalues -- 0.64470 0.65539 0.65868 0.66821 0.66999 Beta virt. eigenvalues -- 0.68234 0.68823 0.68955 0.70300 0.71235 Beta virt. eigenvalues -- 0.72039 0.72541 0.72741 0.74365 0.74706 Beta virt. eigenvalues -- 0.75279 0.76249 0.76604 0.76768 0.78044 Beta virt. eigenvalues -- 0.78622 0.79309 0.79500 0.79726 0.80581 Beta virt. eigenvalues -- 0.80954 0.81960 0.82742 0.82830 0.84216 Beta virt. eigenvalues -- 0.85065 0.85280 0.85481 0.86684 0.86912 Beta virt. eigenvalues -- 0.87375 0.88562 0.89481 0.89715 0.90364 Beta virt. eigenvalues -- 0.90859 0.91222 0.91743 0.92811 0.93357 Beta virt. eigenvalues -- 0.93673 0.94574 0.94804 0.95265 0.95625 Beta virt. eigenvalues -- 0.96265 0.97311 0.97536 0.97937 0.98910 Beta virt. eigenvalues -- 0.99244 0.99652 1.00168 1.00504 1.01115 Beta virt. eigenvalues -- 1.02030 1.02982 1.03461 1.04013 1.04815 Beta virt. eigenvalues -- 1.05231 1.06257 1.06978 1.07680 1.08275 Beta virt. eigenvalues -- 1.08886 1.10022 1.10218 1.10740 1.11186 Beta virt. eigenvalues -- 1.12076 1.12229 1.12658 1.13245 1.13621 Beta virt. eigenvalues -- 1.14383 1.15849 1.16000 1.16493 1.16817 Beta virt. eigenvalues -- 1.17621 1.19200 1.19694 1.20234 1.20609 Beta virt. eigenvalues -- 1.20837 1.22220 1.22760 1.23706 1.24351 Beta virt. eigenvalues -- 1.24710 1.24942 1.27418 1.27886 1.28439 Beta virt. eigenvalues -- 1.29218 1.30173 1.31277 1.31521 1.32543 Beta virt. eigenvalues -- 1.32752 1.34000 1.34929 1.35420 1.36380 Beta virt. eigenvalues -- 1.36600 1.37696 1.38288 1.39128 1.39571 Beta virt. eigenvalues -- 1.40543 1.41110 1.41893 1.42551 1.42941 Beta virt. eigenvalues -- 1.43899 1.44063 1.45182 1.45324 1.46986 Beta virt. eigenvalues -- 1.47652 1.48163 1.48930 1.49809 1.51191 Beta virt. eigenvalues -- 1.52293 1.52553 1.52990 1.53523 1.54350 Beta virt. eigenvalues -- 1.54494 1.56134 1.56639 1.56729 1.57140 Beta virt. eigenvalues -- 1.57781 1.58815 1.59121 1.59703 1.60598 Beta virt. eigenvalues -- 1.61594 1.61998 1.62857 1.63439 1.63695 Beta virt. eigenvalues -- 1.64391 1.64732 1.65075 1.65966 1.67122 Beta virt. eigenvalues -- 1.67433 1.68173 1.68631 1.69097 1.69815 Beta virt. eigenvalues -- 1.70599 1.71058 1.72601 1.73076 1.73652 Beta virt. eigenvalues -- 1.74533 1.75273 1.76152 1.76834 1.77852 Beta virt. eigenvalues -- 1.78294 1.78550 1.80191 1.80616 1.80922 Beta virt. eigenvalues -- 1.81495 1.82245 1.83324 1.83693 1.83817 Beta virt. eigenvalues -- 1.84811 1.86026 1.87164 1.88047 1.89018 Beta virt. eigenvalues -- 1.89369 1.90570 1.91124 1.92248 1.93335 Beta virt. eigenvalues -- 1.93586 1.94992 1.96278 1.96828 1.97934 Beta virt. eigenvalues -- 1.99261 2.00029 2.00126 2.01266 2.02722 Beta virt. eigenvalues -- 2.03788 2.04309 2.05080 2.05316 2.06523 Beta virt. eigenvalues -- 2.07843 2.08684 2.10883 2.10969 2.12212 Beta virt. eigenvalues -- 2.12547 2.13925 2.14499 2.14736 2.15679 Beta virt. eigenvalues -- 2.16456 2.17609 2.17949 2.19352 2.21335 Beta virt. eigenvalues -- 2.21715 2.22787 2.23505 2.24940 2.25807 Beta virt. eigenvalues -- 2.27909 2.29455 2.30181 2.30430 2.31629 Beta virt. eigenvalues -- 2.33479 2.34377 2.35430 2.36631 2.38273 Beta virt. eigenvalues -- 2.38625 2.40005 2.42334 2.43227 2.44016 Beta virt. eigenvalues -- 2.44940 2.47030 2.47529 2.47806 2.48734 Beta virt. eigenvalues -- 2.51474 2.53951 2.56458 2.58726 2.60353 Beta virt. eigenvalues -- 2.63004 2.64027 2.64970 2.65959 2.69240 Beta virt. eigenvalues -- 2.69586 2.72405 2.74282 2.74719 2.77556 Beta virt. eigenvalues -- 2.79289 2.80197 2.82409 2.82798 2.84361 Beta virt. eigenvalues -- 2.87119 2.89373 2.91502 2.92502 2.93181 Beta virt. eigenvalues -- 2.94686 2.98040 2.99016 3.00961 3.02685 Beta virt. eigenvalues -- 3.05303 3.06700 3.10384 3.11045 3.11980 Beta virt. eigenvalues -- 3.14313 3.14761 3.15580 3.17154 3.21421 Beta virt. eigenvalues -- 3.22888 3.26277 3.28128 3.30142 3.30930 Beta virt. eigenvalues -- 3.31965 3.33087 3.34006 3.35790 3.37627 Beta virt. eigenvalues -- 3.38221 3.40433 3.41383 3.43655 3.44326 Beta virt. eigenvalues -- 3.45408 3.46096 3.48744 3.49933 3.50096 Beta virt. eigenvalues -- 3.51476 3.52222 3.53817 3.54101 3.55196 Beta virt. eigenvalues -- 3.55980 3.56805 3.57551 3.59007 3.59285 Beta virt. eigenvalues -- 3.59722 3.61161 3.61816 3.63377 3.64007 Beta virt. eigenvalues -- 3.65518 3.67046 3.67845 3.68317 3.68966 Beta virt. eigenvalues -- 3.70153 3.71578 3.71651 3.72839 3.74974 Beta virt. eigenvalues -- 3.75847 3.77092 3.77475 3.78929 3.80860 Beta virt. eigenvalues -- 3.81810 3.82251 3.83751 3.84316 3.85694 Beta virt. eigenvalues -- 3.86666 3.88285 3.89346 3.91748 3.92285 Beta virt. eigenvalues -- 3.93461 3.94826 3.95688 3.96112 3.97107 Beta virt. eigenvalues -- 3.98469 3.98529 3.99527 4.00097 4.01686 Beta virt. eigenvalues -- 4.04001 4.05395 4.05828 4.07505 4.08313 Beta virt. eigenvalues -- 4.08918 4.09869 4.11056 4.11278 4.13299 Beta virt. eigenvalues -- 4.14396 4.16819 4.17766 4.18291 4.18973 Beta virt. eigenvalues -- 4.20507 4.22502 4.23998 4.24988 4.25625 Beta virt. eigenvalues -- 4.28138 4.28800 4.29702 4.31260 4.33053 Beta virt. eigenvalues -- 4.34415 4.36381 4.37191 4.38033 4.39261 Beta virt. eigenvalues -- 4.40799 4.41805 4.45375 4.46678 4.46908 Beta virt. eigenvalues -- 4.47689 4.49482 4.51335 4.52093 4.53412 Beta virt. eigenvalues -- 4.55960 4.57341 4.58564 4.60558 4.61249 Beta virt. eigenvalues -- 4.61462 4.62302 4.65486 4.65840 4.66651 Beta virt. eigenvalues -- 4.68071 4.69448 4.70545 4.71362 4.71981 Beta virt. eigenvalues -- 4.73038 4.75878 4.76705 4.78855 4.80492 Beta virt. eigenvalues -- 4.82191 4.83306 4.83795 4.86623 4.88513 Beta virt. eigenvalues -- 4.89317 4.91753 4.92949 4.93792 4.94593 Beta virt. eigenvalues -- 4.95696 4.98183 5.00084 5.00513 5.01280 Beta virt. eigenvalues -- 5.03710 5.05313 5.06220 5.07186 5.10392 Beta virt. eigenvalues -- 5.11454 5.12888 5.13754 5.14891 5.15222 Beta virt. eigenvalues -- 5.15936 5.16116 5.18921 5.19072 5.22798 Beta virt. eigenvalues -- 5.24034 5.25657 5.26945 5.28059 5.28518 Beta virt. eigenvalues -- 5.31386 5.33993 5.35170 5.35654 5.36443 Beta virt. eigenvalues -- 5.38265 5.39846 5.40649 5.41605 5.45522 Beta virt. eigenvalues -- 5.46408 5.47677 5.50273 5.51694 5.53223 Beta virt. eigenvalues -- 5.53998 5.54695 5.59063 5.60260 5.61548 Beta virt. eigenvalues -- 5.67223 5.68498 5.71124 5.75140 5.80244 Beta virt. eigenvalues -- 5.83666 5.83765 5.84739 5.86633 5.87563 Beta virt. eigenvalues -- 5.90807 5.93009 5.94660 5.97363 5.98775 Beta virt. eigenvalues -- 5.99885 6.04826 6.07146 6.08622 6.10146 Beta virt. eigenvalues -- 6.12251 6.16065 6.27190 6.35509 6.37616 Beta virt. eigenvalues -- 6.42101 6.43176 6.51585 6.57031 6.58212 Beta virt. eigenvalues -- 6.58397 6.60523 6.60642 6.62023 6.64734 Beta virt. eigenvalues -- 6.67237 6.71099 6.72840 6.74537 6.75974 Beta virt. eigenvalues -- 6.78892 6.79921 6.87402 6.91945 6.99651 Beta virt. eigenvalues -- 7.03819 7.04374 7.09640 7.11154 7.14786 Beta virt. eigenvalues -- 7.17952 7.18890 7.20348 7.22228 7.28306 Beta virt. eigenvalues -- 7.34000 7.44119 7.47468 7.50496 7.56002 Beta virt. eigenvalues -- 7.61730 7.71699 7.83532 7.93667 8.04278 Beta virt. eigenvalues -- 8.11370 8.32945 8.51736 14.52562 15.90615 Beta virt. eigenvalues -- 16.56091 17.65069 17.83777 18.12160 18.63487 Beta virt. eigenvalues -- 19.11156 19.78053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.759530 0.359164 0.404686 0.521846 -0.604720 0.038018 2 H 0.359164 0.392330 -0.009948 0.000353 0.064829 0.002202 3 H 0.404686 -0.009948 0.441782 -0.034841 -0.130111 -0.068971 4 H 0.521846 0.000353 -0.034841 0.438419 -0.098352 0.034592 5 C -0.604720 0.064829 -0.130111 -0.098352 6.688189 -0.502236 6 C 0.038018 0.002202 -0.068971 0.034592 -0.502236 6.969990 7 H 0.091715 0.012386 0.007579 0.001254 -0.184852 0.541764 8 H -0.008785 -0.020830 0.006820 0.001171 0.094028 0.104135 9 C -0.146279 0.000244 -0.002560 -0.005731 0.269836 -0.273783 10 H -0.024390 -0.003933 -0.015850 0.008285 0.019149 -0.018617 11 C 0.016506 -0.000960 -0.018222 0.000459 -0.118726 0.011029 12 H -0.001794 -0.000542 -0.002814 0.000189 -0.005590 -0.020957 13 H -0.002056 0.000114 -0.004750 -0.000129 -0.002343 -0.006165 14 H 0.016072 -0.000757 -0.002348 0.002033 -0.015893 0.001846 15 C -0.125628 -0.029889 0.046351 -0.054353 -0.917691 -0.052706 16 H -0.006416 -0.001361 0.003203 -0.004338 -0.096452 -0.040465 17 H -0.011911 -0.007376 -0.000584 0.000230 -0.056837 -0.015095 18 H -0.036045 -0.004299 0.000844 -0.012920 -0.049560 0.002241 19 O 0.148570 -0.008428 0.021007 -0.011200 -0.665229 0.140283 20 O -0.056969 -0.005558 -0.027159 0.008746 -0.030761 0.135944 21 O 0.005815 0.000160 -0.000546 0.000434 0.008745 0.083300 22 H -0.000904 0.000084 -0.001127 -0.000153 0.003737 -0.060811 7 8 9 10 11 12 1 C 0.091715 -0.008785 -0.146279 -0.024390 0.016506 -0.001794 2 H 0.012386 -0.020830 0.000244 -0.003933 -0.000960 -0.000542 3 H 0.007579 0.006820 -0.002560 -0.015850 -0.018222 -0.002814 4 H 0.001254 0.001171 -0.005731 0.008285 0.000459 0.000189 5 C -0.184852 0.094028 0.269836 0.019149 -0.118726 -0.005590 6 C 0.541764 0.104135 -0.273783 -0.018617 0.011029 -0.020957 7 H 0.988205 -0.126476 -0.410744 -0.048778 0.009861 -0.005860 8 H -0.126476 0.526669 0.036846 0.020246 -0.022445 -0.020355 9 C -0.410744 0.036846 6.754816 0.216149 -0.467949 0.034854 10 H -0.048778 0.020246 0.216149 0.629689 -0.115458 -0.013404 11 C 0.009861 -0.022445 -0.467949 -0.115458 6.450903 0.424816 12 H -0.005860 -0.020355 0.034854 -0.013404 0.424816 0.415366 13 H -0.004790 -0.003141 -0.031323 -0.048662 0.465455 0.032514 14 H 0.007102 0.000412 -0.098744 -0.013924 0.379277 -0.038151 15 C -0.136420 0.028884 -0.031006 -0.018269 0.010329 0.001749 16 H -0.053335 0.009082 0.005397 0.000398 -0.000062 -0.000081 17 H -0.032365 -0.000461 0.013282 0.000724 -0.001822 0.000320 18 H 0.002190 0.001116 0.001785 -0.000956 0.002229 0.000121 19 O 0.041379 -0.013146 0.056135 -0.007479 0.009872 0.001516 20 O 0.014872 -0.005288 -0.322385 -0.004567 0.021118 -0.001353 21 O 0.074126 -0.016060 -0.611913 0.002144 0.005919 0.003237 22 H 0.017020 0.009290 0.031713 0.055306 -0.026293 -0.009277 13 14 15 16 17 18 1 C -0.002056 0.016072 -0.125628 -0.006416 -0.011911 -0.036045 2 H 0.000114 -0.000757 -0.029889 -0.001361 -0.007376 -0.004299 3 H -0.004750 -0.002348 0.046351 0.003203 -0.000584 0.000844 4 H -0.000129 0.002033 -0.054353 -0.004338 0.000230 -0.012920 5 C -0.002343 -0.015893 -0.917691 -0.096452 -0.056837 -0.049560 6 C -0.006165 0.001846 -0.052706 -0.040465 -0.015095 0.002241 7 H -0.004790 0.007102 -0.136420 -0.053335 -0.032365 0.002190 8 H -0.003141 0.000412 0.028884 0.009082 -0.000461 0.001116 9 C -0.031323 -0.098744 -0.031006 0.005397 0.013282 0.001785 10 H -0.048662 -0.013924 -0.018269 0.000398 0.000724 -0.000956 11 C 0.465455 0.379277 0.010329 -0.000062 -0.001822 0.002229 12 H 0.032514 -0.038151 0.001749 -0.000081 0.000320 0.000121 13 H 0.397253 -0.020466 0.001246 0.000082 0.000136 0.000035 14 H -0.020466 0.396892 0.001265 0.000056 -0.000194 0.000515 15 C 0.001246 0.001265 7.304552 0.497362 0.452401 0.437907 16 H 0.000082 0.000056 0.497362 0.392088 0.005871 0.005165 17 H 0.000136 -0.000194 0.452401 0.005871 0.394550 -0.011273 18 H 0.000035 0.000515 0.437907 0.005165 -0.011273 0.377837 19 O 0.002986 0.002095 0.077722 0.017911 -0.003267 0.009960 20 O -0.004212 0.006838 -0.009214 -0.003649 0.000344 -0.001359 21 O 0.032942 0.005216 0.005705 0.000497 -0.000007 -0.000286 22 H -0.010761 0.003637 0.000475 -0.000590 -0.000408 0.000273 19 20 21 22 1 C 0.148570 -0.056969 0.005815 -0.000904 2 H -0.008428 -0.005558 0.000160 0.000084 3 H 0.021007 -0.027159 -0.000546 -0.001127 4 H -0.011200 0.008746 0.000434 -0.000153 5 C -0.665229 -0.030761 0.008745 0.003737 6 C 0.140283 0.135944 0.083300 -0.060811 7 H 0.041379 0.014872 0.074126 0.017020 8 H -0.013146 -0.005288 -0.016060 0.009290 9 C 0.056135 -0.322385 -0.611913 0.031713 10 H -0.007479 -0.004567 0.002144 0.055306 11 C 0.009872 0.021118 0.005919 -0.026293 12 H 0.001516 -0.001353 0.003237 -0.009277 13 H 0.002986 -0.004212 0.032942 -0.010761 14 H 0.002095 0.006838 0.005216 0.003637 15 C 0.077722 -0.009214 0.005705 0.000475 16 H 0.017911 -0.003649 0.000497 -0.000590 17 H -0.003267 0.000344 -0.000007 -0.000408 18 H 0.009960 -0.001359 -0.000286 0.000273 19 O 9.109532 -0.284339 0.003775 -0.005334 20 O -0.284339 9.119256 0.037187 -0.012385 21 O 0.003775 0.037187 9.073404 0.138061 22 H -0.005334 -0.012385 0.138061 0.666039 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007468 -0.000986 -0.004787 0.001242 0.002332 0.015438 2 H -0.000986 -0.002128 -0.000192 -0.000031 0.002581 -0.001532 3 H -0.004787 -0.000192 0.004853 -0.000988 0.006494 -0.007384 4 H 0.001242 -0.000031 -0.000988 0.002177 -0.008795 0.004755 5 C 0.002332 0.002581 0.006494 -0.008795 0.085877 -0.061439 6 C 0.015438 -0.001532 -0.007384 0.004755 -0.061439 0.115671 7 H -0.001317 -0.000159 0.000056 0.000047 -0.000844 -0.000644 8 H 0.000749 -0.000195 0.000575 0.000099 0.001074 0.004440 9 C -0.012626 0.000584 0.015839 -0.004461 0.057834 -0.182285 10 H -0.001110 0.000089 -0.001112 0.000087 -0.001043 -0.001834 11 C 0.002301 0.000485 -0.001625 0.000374 -0.002272 0.017683 12 H -0.000245 0.000062 0.000435 -0.000063 0.001665 -0.003272 13 H -0.000038 -0.000042 -0.000603 0.000027 0.000074 0.000096 14 H 0.001260 0.000443 -0.001795 0.000336 -0.003042 0.006023 15 C -0.000942 0.000339 -0.001895 0.002666 -0.020656 0.017469 16 H -0.000544 -0.000063 -0.000318 0.000285 -0.008389 0.004839 17 H 0.000583 0.000008 0.000298 -0.000502 0.005568 -0.004632 18 H -0.000169 0.000241 -0.000145 0.000464 -0.002558 0.002550 19 O -0.009052 -0.000557 0.000768 0.002157 -0.001347 -0.033812 20 O 0.012917 0.000437 -0.005401 0.000342 -0.017938 0.071315 21 O -0.000044 -0.000068 -0.000783 0.000131 0.000265 0.002957 22 H 0.000319 0.000052 0.000172 -0.000028 0.000815 0.004358 7 8 9 10 11 12 1 C -0.001317 0.000749 -0.012626 -0.001110 0.002301 -0.000245 2 H -0.000159 -0.000195 0.000584 0.000089 0.000485 0.000062 3 H 0.000056 0.000575 0.015839 -0.001112 -0.001625 0.000435 4 H 0.000047 0.000099 -0.004461 0.000087 0.000374 -0.000063 5 C -0.000844 0.001074 0.057834 -0.001043 -0.002272 0.001665 6 C -0.000644 0.004440 -0.182285 -0.001834 0.017683 -0.003272 7 H -0.008336 0.002016 0.014746 -0.003284 -0.001362 0.000221 8 H 0.002016 0.011899 -0.005089 0.001351 0.000724 0.001251 9 C 0.014746 -0.005089 0.849517 0.027681 -0.039687 0.004613 10 H -0.003284 0.001351 0.027681 -0.072644 0.008772 -0.002409 11 C -0.001362 0.000724 -0.039687 0.008772 -0.004315 0.002187 12 H 0.000221 0.001251 0.004613 -0.002409 0.002187 0.004496 13 H -0.000390 0.000123 -0.014080 0.002354 0.005369 -0.000473 14 H 0.000220 -0.001824 -0.007333 0.002036 -0.002953 0.000802 15 C -0.005113 -0.000539 -0.011674 -0.001535 -0.000213 -0.000351 16 H -0.000940 -0.000333 -0.003482 0.000268 0.000153 -0.000043 17 H 0.000224 -0.000139 0.001272 -0.000201 0.000064 0.000004 18 H 0.000018 0.000052 -0.000570 -0.000126 -0.000115 -0.000018 19 O 0.000495 0.000368 0.061435 0.004484 -0.003519 0.000033 20 O 0.002457 -0.000423 -0.198789 -0.057748 0.010760 -0.000044 21 O -0.002122 0.001447 -0.065635 0.001091 0.008189 0.000526 22 H 0.001157 -0.000595 -0.002071 0.001973 -0.000289 0.000230 13 14 15 16 17 18 1 C -0.000038 0.001260 -0.000942 -0.000544 0.000583 -0.000169 2 H -0.000042 0.000443 0.000339 -0.000063 0.000008 0.000241 3 H -0.000603 -0.001795 -0.001895 -0.000318 0.000298 -0.000145 4 H 0.000027 0.000336 0.002666 0.000285 -0.000502 0.000464 5 C 0.000074 -0.003042 -0.020656 -0.008389 0.005568 -0.002558 6 C 0.000096 0.006023 0.017469 0.004839 -0.004632 0.002550 7 H -0.000390 0.000220 -0.005113 -0.000940 0.000224 0.000018 8 H 0.000123 -0.001824 -0.000539 -0.000333 -0.000139 0.000052 9 C -0.014080 -0.007333 -0.011674 -0.003482 0.001272 -0.000570 10 H 0.002354 0.002036 -0.001535 0.000268 -0.000201 -0.000126 11 C 0.005369 -0.002953 -0.000213 0.000153 0.000064 -0.000115 12 H -0.000473 0.000802 -0.000351 -0.000043 0.000004 -0.000018 13 H 0.005389 -0.000198 0.000024 0.000017 0.000001 -0.000004 14 H -0.000198 0.000862 0.000249 0.000089 -0.000022 -0.000038 15 C 0.000024 0.000249 0.007742 0.004153 -0.002122 -0.000770 16 H 0.000017 0.000089 0.004153 0.001193 -0.000525 0.000360 17 H 0.000001 -0.000022 -0.002122 -0.000525 0.001462 -0.000779 18 H -0.000004 -0.000038 -0.000770 0.000360 -0.000779 -0.000381 19 O -0.000712 -0.000584 -0.000546 -0.000017 -0.000243 0.001154 20 O 0.002449 0.002804 0.010916 0.001642 -0.000667 0.000400 21 O 0.000677 0.000593 0.000081 0.000084 -0.000061 0.000001 22 H 0.000184 -0.000076 -0.000057 -0.000040 0.000046 0.000011 19 20 21 22 1 C -0.009052 0.012917 -0.000044 0.000319 2 H -0.000557 0.000437 -0.000068 0.000052 3 H 0.000768 -0.005401 -0.000783 0.000172 4 H 0.002157 0.000342 0.000131 -0.000028 5 C -0.001347 -0.017938 0.000265 0.000815 6 C -0.033812 0.071315 0.002957 0.004358 7 H 0.000495 0.002457 -0.002122 0.001157 8 H 0.000368 -0.000423 0.001447 -0.000595 9 C 0.061435 -0.198789 -0.065635 -0.002071 10 H 0.004484 -0.057748 0.001091 0.001973 11 C -0.003519 0.010760 0.008189 -0.000289 12 H 0.000033 -0.000044 0.000526 0.000230 13 H -0.000712 0.002449 0.000677 0.000184 14 H -0.000584 0.002804 0.000593 -0.000076 15 C -0.000546 0.010916 0.000081 -0.000057 16 H -0.000017 0.001642 0.000084 -0.000040 17 H -0.000243 -0.000667 -0.000061 0.000046 18 H 0.001154 0.000400 0.000001 0.000011 19 O 0.103099 -0.051510 -0.005691 0.001001 20 O -0.051510 0.630390 0.017977 -0.002574 21 O -0.005691 0.017977 0.118521 0.007858 22 H 0.001001 -0.002574 0.007858 -0.012842 Mulliken charges and spin densities: 1 2 1 C -1.336024 -0.002187 2 H 0.262015 -0.000632 3 H 0.387559 0.002465 4 H 0.204006 0.000321 5 C 2.330839 0.036255 6 C -1.005537 -0.029241 7 H 0.194166 -0.002853 8 H 0.398287 0.017030 9 C 0.981360 0.485742 10 H 0.382199 -0.092859 11 C -1.035834 0.000711 12 H 0.205496 0.009608 13 H 0.206034 0.000246 14 H 0.367219 -0.002148 15 C -1.490772 -0.002773 16 H 0.269639 -0.001609 17 H 0.273742 -0.000364 18 H 0.274480 -0.000423 19 O -0.644320 0.067402 20 O -0.575108 0.429712 21 O -0.851854 0.085992 22 H 0.202407 -0.000395 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.482445 -0.000032 5 C 2.330839 0.036255 6 C -0.413084 -0.015064 9 C 0.981360 0.485742 11 C -0.257085 0.008417 15 C -0.672909 -0.005168 19 O -0.644320 0.067402 20 O -0.192908 0.336852 21 O -0.649447 0.085596 Electronic spatial extent (au): = 1286.8935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5420 Y= 0.3656 Z= -3.1386 Tot= 3.2060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8395 YY= -52.4312 ZZ= -60.9554 XY= -0.6800 XZ= -2.4140 YZ= 0.4789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7641 YY= 4.6442 ZZ= -3.8800 XY= -0.6800 XZ= -2.4140 YZ= 0.4789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4473 YYY= -17.8225 ZZZ= -3.1454 XYY= -6.4799 XXY= 6.4928 XXZ= 4.3284 XZZ= -3.1530 YZZ= 0.4074 YYZ= 2.7811 XYZ= 2.3442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.9915 YYYY= -335.7171 ZZZZ= -344.6233 XXXY= -15.8095 XXXZ= 2.8406 YYYX= 23.7966 YYYZ= 0.1162 ZZZX= 1.3630 ZZZY= -3.8426 XXYY= -220.5858 XXZZ= -215.7371 YYZZ= -117.7760 XXYZ= 0.2085 YYXZ= -2.2304 ZZXY= 2.7164 N-N= 5.181823456413D+02 E-N=-2.116575520091D+03 KE= 4.593064619235D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00048 -0.53753 -0.19180 -0.17930 2 H(1) -0.00013 -0.57830 -0.20635 -0.19290 3 H(1) -0.00006 -0.25902 -0.09243 -0.08640 4 H(1) 0.00019 0.83264 0.29711 0.27774 5 C(13) -0.00239 -2.68429 -0.95782 -0.89538 6 C(13) 0.02462 27.67335 9.87454 9.23084 7 H(1) 0.00003 0.12583 0.04490 0.04197 8 H(1) 0.01163 51.98296 18.54881 17.33965 9 C(13) 0.08612 96.81181 34.54486 32.29294 10 H(1) -0.01298 -58.03936 -20.70989 -19.35985 11 C(13) 0.00173 1.94686 0.69469 0.64940 12 H(1) 0.01047 46.78023 16.69235 15.60420 13 H(1) 0.00240 10.72936 3.82850 3.57893 14 H(1) 0.00069 3.06764 1.09461 1.02326 15 C(13) -0.00189 -2.12011 -0.75651 -0.70719 16 H(1) -0.00002 -0.07797 -0.02782 -0.02601 17 H(1) -0.00020 -0.89059 -0.31778 -0.29707 18 H(1) -0.00009 -0.38271 -0.13656 -0.12766 19 O(17) 0.01800 -10.91357 -3.89423 -3.64037 20 O(17) 0.04846 -29.37827 -10.48290 -9.79954 21 O(17) 0.00754 -4.56883 -1.63027 -1.52400 22 H(1) -0.00040 -1.80292 -0.64333 -0.60139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001103 0.003244 -0.002140 2 Atom 0.000073 -0.000100 0.000026 3 Atom -0.002571 0.005193 -0.002622 4 Atom 0.002168 -0.000113 -0.002056 5 Atom 0.010242 -0.022751 0.012508 6 Atom -0.010007 -0.021472 0.031479 7 Atom -0.002501 -0.000421 0.002922 8 Atom -0.002729 -0.002743 0.005471 9 Atom -0.221151 -0.300226 0.521377 10 Atom 0.018492 -0.108432 0.089939 11 Atom -0.000889 0.006830 -0.005941 12 Atom -0.000929 0.000273 0.000656 13 Atom 0.005407 0.000440 -0.005847 14 Atom -0.006368 0.010441 -0.004074 15 Atom 0.001344 -0.002720 0.001376 16 Atom 0.001125 -0.001064 -0.000061 17 Atom 0.001419 -0.002003 0.000584 18 Atom 0.002998 -0.002280 -0.000717 19 Atom 0.228093 -0.179750 -0.048343 20 Atom 0.569091 -0.903395 0.334304 21 Atom -0.188513 -0.203134 0.391647 22 Atom -0.010385 0.021982 -0.011597 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005653 -0.002582 -0.003703 2 Atom 0.002664 -0.001639 -0.002131 3 Atom 0.005162 -0.000565 -0.004323 4 Atom 0.003932 -0.001540 -0.001618 5 Atom 0.000957 0.016250 0.000201 6 Atom -0.000700 -0.010012 0.007208 7 Atom -0.004353 -0.004069 0.006431 8 Atom 0.000060 -0.004699 -0.002891 9 Atom 0.003982 0.252790 0.027752 10 Atom 0.008088 0.150694 0.018011 11 Atom -0.015788 0.009269 -0.012232 12 Atom -0.004182 0.004814 -0.003427 13 Atom -0.009185 -0.000498 0.001623 14 Atom -0.002336 0.001742 -0.004162 15 Atom -0.000787 -0.002485 0.000898 16 Atom -0.002500 -0.002164 0.001933 17 Atom -0.000425 -0.002305 0.000317 18 Atom -0.000620 -0.002366 0.000184 19 Atom 0.177579 0.276761 0.063791 20 Atom 0.352366 1.441460 0.335299 21 Atom 0.028793 0.185889 0.139641 22 Atom -0.009020 0.002942 0.003951 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -0.669 -0.239 -0.223 0.8296 -0.5577 0.0270 1 C(13) Bbb -0.0040 -0.533 -0.190 -0.178 0.1895 0.3266 0.9260 Bcc 0.0090 1.203 0.429 0.401 0.5252 0.7631 -0.3766 Baa -0.0028 -1.483 -0.529 -0.495 -0.5802 0.7752 0.2497 2 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 0.5628 0.1600 0.8110 Bcc 0.0043 2.300 0.821 0.767 0.5887 0.6111 -0.5291 Baa -0.0061 -3.236 -1.155 -1.079 0.6719 -0.5132 -0.5341 3 H(1) Bbb -0.0032 -1.684 -0.601 -0.562 0.6287 0.0139 0.7775 Bcc 0.0092 4.919 1.755 1.641 0.3916 0.8582 -0.3319 Baa -0.0033 -1.749 -0.624 -0.583 -0.4136 0.7657 0.4927 4 H(1) Bbb -0.0025 -1.317 -0.470 -0.439 0.4976 -0.2631 0.8265 Bcc 0.0057 3.065 1.094 1.023 0.7625 0.5870 -0.2722 Baa -0.0228 -3.057 -1.091 -1.020 -0.0338 0.9994 0.0099 5 C(13) Bbb -0.0049 -0.657 -0.234 -0.219 0.7304 0.0315 -0.6823 Bcc 0.0277 3.714 1.325 1.239 0.6822 0.0159 0.7310 Baa -0.0225 -3.016 -1.076 -1.006 -0.0593 0.9879 -0.1430 6 C(13) Bbb -0.0122 -1.639 -0.585 -0.547 0.9740 0.0887 0.2085 Bcc 0.0347 4.655 1.661 1.553 -0.2187 0.1269 0.9675 Baa -0.0062 -3.285 -1.172 -1.096 0.6040 0.7525 -0.2623 7 H(1) Bbb -0.0044 -2.347 -0.838 -0.783 0.6822 -0.3180 0.6584 Bcc 0.0106 5.633 2.010 1.879 -0.4121 0.5767 0.7054 Baa -0.0055 -2.915 -1.040 -0.972 0.7640 0.4620 0.4505 8 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 -0.5191 0.8547 0.0039 Bcc 0.0083 4.404 1.572 1.469 -0.3832 -0.2368 0.8928 Baa -0.3045 -40.866 -14.582 -13.632 0.5870 0.7829 -0.2060 9 C(13) Bbb -0.2956 -39.664 -14.153 -13.230 0.7542 -0.6213 -0.2123 Bcc 0.6001 80.530 28.735 26.862 0.2942 0.0307 0.9553 Baa -0.1117 -59.590 -21.263 -19.877 0.2801 0.9148 -0.2911 10 H(1) Bbb -0.0986 -52.582 -18.763 -17.540 0.7343 -0.3995 -0.5489 Bcc 0.2102 112.172 40.026 37.417 0.6184 0.0600 0.7836 Baa -0.0135 -1.809 -0.646 -0.604 0.4308 0.6871 0.5850 11 C(13) Bbb -0.0130 -1.745 -0.623 -0.582 0.7109 0.1409 -0.6890 Bcc 0.0265 3.554 1.268 1.186 -0.5559 0.7127 -0.4278 Baa -0.0053 -2.854 -1.019 -0.952 0.8199 0.3209 -0.4741 12 H(1) Bbb -0.0029 -1.573 -0.561 -0.525 0.0685 0.7672 0.6377 Bcc 0.0083 4.428 1.580 1.477 0.5684 -0.5554 0.6070 Baa -0.0073 -3.898 -1.391 -1.300 0.4593 0.6674 -0.5862 13 H(1) Bbb -0.0052 -2.794 -0.997 -0.932 0.4073 0.4282 0.8067 Bcc 0.0125 6.692 2.388 2.232 0.7894 -0.6092 -0.0752 Baa -0.0073 -3.899 -1.391 -1.300 0.8839 0.0067 -0.4677 14 H(1) Bbb -0.0046 -2.478 -0.884 -0.827 0.4441 0.3015 0.8437 Bcc 0.0120 6.377 2.275 2.127 -0.1467 0.9534 -0.2636 Baa -0.0029 -0.394 -0.140 -0.131 0.0929 0.9841 -0.1516 15 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.7155 0.0399 0.6975 Bcc 0.0041 0.544 0.194 0.181 -0.6924 0.1732 0.7004 Baa -0.0028 -1.517 -0.541 -0.506 0.3802 0.8714 -0.3099 16 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.6137 0.0129 0.7894 Bcc 0.0046 2.430 0.867 0.810 0.6919 -0.4903 -0.5299 Baa -0.0021 -1.097 -0.392 -0.366 0.1008 0.9944 -0.0315 17 H(1) Bbb -0.0013 -0.715 -0.255 -0.239 0.6370 -0.0402 0.7698 Bcc 0.0034 1.812 0.647 0.604 0.7642 -0.0977 -0.6375 Baa -0.0024 -1.262 -0.450 -0.421 0.1764 0.9736 0.1448 18 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 0.4081 -0.2062 0.8893 Bcc 0.0042 2.247 0.802 0.749 0.8957 -0.0978 -0.4337 Baa -0.2648 19.163 6.838 6.392 -0.5114 0.7408 0.4355 19 O(17) Bbb -0.1884 13.634 4.865 4.548 -0.2413 -0.6102 0.7546 Bcc 0.4533 -32.797 -11.703 -10.940 0.8248 0.2808 0.4908 Baa -0.9988 72.275 25.789 24.108 -0.5299 -0.4858 0.6951 20 O(17) Bbb -0.9811 70.994 25.332 23.681 -0.4404 0.8581 0.2639 Bcc 1.9800 -143.269 -51.122 -47.789 0.7247 0.1663 0.6687 Baa -0.2504 18.116 6.464 6.043 0.7739 0.5341 -0.3403 21 O(17) Bbb -0.2255 16.315 5.822 5.442 -0.5719 0.8202 -0.0133 Bcc 0.4758 -34.432 -12.286 -11.485 0.2720 0.2049 0.9402 Baa -0.0161 -8.615 -3.074 -2.874 0.7094 0.2366 -0.6640 22 H(1) Bbb -0.0084 -4.505 -1.608 -1.503 0.6620 0.0998 0.7428 Bcc 0.0246 13.121 4.682 4.377 -0.2420 0.9665 0.0858 --------------------------------------------------------------------------------- 1\1\GINC-NODE213\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.4420679331,1.4825128385,-0.2032577588\H,1.5871263946,1 .8286856209,-1.2268305617\H,0.6292648282,2.045849103,0.2466214232\H,2. 3484082374,1.687143561,0.3654297353\C,1.1617552525,-0.0141622121,-0.20 43254391\C,-0.1490747979,-0.3799404523,-0.9396940153\H,-0.1122693665,- 1.4449229083,-1.1750619274\H,-0.187768911,0.1590794491,-1.889874237\C, -1.4145972429,-0.1054649572,-0.1352023971\H,-0.8759579393,0.0963448864 ,1.0266862374\C,-2.1891287066,1.1376978485,-0.4743887736\H,-2.63232184 83,1.0418079987,-1.4691537251\H,-2.9912832974,1.2973317011,0.243723005 9\H,-1.5358153528,2.0080051342,-0.4720856821\C,2.3320281774,-0.7845554 323,-0.7920190108\H,2.1783143348,-1.8577020184,-0.682229816\H,2.433245 0952,-0.5551605278,-1.8525895842\H,3.2581906027,-0.5121543785,-0.28793 72837\O,1.0346895681,-0.5260139295,1.1292910851\O,0.077364604,0.202132 8693,1.8192584443\O,-2.2846323991,-1.1779282565,-0.0290141192\H,-1.787 8491665,-1.9707439379,0.1821554\\Version=EM64L-G09RevD.01\State=2-A\HF =-462.0139765\S2=0.757852\S2-1=0.\S2A=0.750032\RMSD=4.529e-09\RMSF=3.3 37e-06\Dipole=0.2151162,0.0592946,-1.241444\Quadrupole=-0.559639,3.468 9071,-2.9092681,-0.6363906,-1.7518835,-0.0859443\PG=C01 [X(C6H13O3)]\\ @ BLACK HOLES SUCK. Job cpu time: 14 days 21 hours 3 minutes 47.9 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 04:16:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4420679331,1.4825128385,-0.2032577588 H,0,1.5871263946,1.8286856209,-1.2268305617 H,0,0.6292648282,2.045849103,0.2466214232 H,0,2.3484082374,1.687143561,0.3654297353 C,0,1.1617552525,-0.0141622121,-0.2043254391 C,0,-0.1490747979,-0.3799404523,-0.9396940153 H,0,-0.1122693665,-1.4449229083,-1.1750619274 H,0,-0.187768911,0.1590794491,-1.889874237 C,0,-1.4145972429,-0.1054649572,-0.1352023971 H,0,-0.8759579393,0.0963448864,1.0266862374 C,0,-2.1891287066,1.1376978485,-0.4743887736 H,0,-2.6323218483,1.0418079987,-1.4691537251 H,0,-2.9912832974,1.2973317011,0.2437230059 H,0,-1.5358153528,2.0080051342,-0.4720856821 C,0,2.3320281774,-0.7845554323,-0.7920190108 H,0,2.1783143348,-1.8577020184,-0.682229816 H,0,2.4332450952,-0.5551605278,-1.8525895842 H,0,3.2581906027,-0.5121543785,-0.2879372837 O,0,1.0346895681,-0.5260139295,1.1292910851 O,0,0.077364604,0.2021328693,1.8192584443 O,0,-2.2846323991,-1.1779282565,-0.0290141192 H,0,-1.7878491665,-1.9707439379,0.1821554 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5227 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5469 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5194 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4341 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2965 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5035 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3851 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2443 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0932 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3866 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9591 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8849 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6494 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6294 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.9909 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.8523 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7647 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.8769 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9078 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.4982 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.4216 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4153 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.2984 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7407 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0641 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.2054 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1535 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5126 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.91 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 98.9787 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 117.224 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 114.9922 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7087 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.2278 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 109.508 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 154.4769 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 109.9745 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.616 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.5807 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.3272 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.3878 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.8905 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.5942 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.9522 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.4364 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.5698 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.6427 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.5907 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.6619 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 99.6347 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 109.3636 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.3613 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 61.152 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 176.9129 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.5208 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.9659 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.205 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.3693 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -58.1173 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 57.6435 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 162.0235 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 46.0352 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -77.3583 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 37.2448 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -78.7435 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 157.863 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -75.3632 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 168.6485 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 45.255 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.2512 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.8589 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.957 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.8541 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.0358 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.8517 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.105 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 172.9949 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.1892 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 54.1856 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -69.2921 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 173.9342 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -12.6891 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 101.429 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -127.716 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 107.4985 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -138.3834 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -7.5284 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -135.6245 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -21.5063 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 109.3486 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) 1.6997 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -120.3728 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 121.8564 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 67.8046 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -172.5788 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -51.865 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 177.54 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -62.8435 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 57.8704 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -65.5352 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 54.0814 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 174.7952 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) 45.1854 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) -64.3748 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) 179.6615 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) -22.7072 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) 53.6388 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 1.442068 1.482513 -0.203258 2 1 0 1.587126 1.828686 -1.226831 3 1 0 0.629265 2.045849 0.246621 4 1 0 2.348408 1.687144 0.365430 5 6 0 1.161755 -0.014162 -0.204325 6 6 0 -0.149075 -0.379940 -0.939694 7 1 0 -0.112269 -1.444923 -1.175062 8 1 0 -0.187769 0.159079 -1.889874 9 6 0 -1.414597 -0.105465 -0.135202 10 1 0 -0.875958 0.096345 1.026686 11 6 0 -2.189129 1.137698 -0.474389 12 1 0 -2.632322 1.041808 -1.469154 13 1 0 -2.991283 1.297332 0.243723 14 1 0 -1.535815 2.008005 -0.472086 15 6 0 2.332028 -0.784555 -0.792019 16 1 0 2.178314 -1.857702 -0.682230 17 1 0 2.433245 -0.555161 -1.852590 18 1 0 3.258191 -0.512154 -0.287937 19 8 0 1.034690 -0.526014 1.129291 20 8 0 0.077365 0.202133 1.819258 21 8 0 -2.284632 -1.177928 -0.029014 22 1 0 -1.787849 -1.970744 0.182155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090220 0.000000 3 H 1.086457 1.770796 0.000000 4 H 1.089372 1.770558 1.760182 0.000000 5 C 1.522699 2.150011 2.174982 2.151095 0.000000 6 C 2.557891 2.823981 2.810269 3.494797 1.546879 7 H 3.454019 3.688786 3.841425 4.270584 2.147683 8 H 2.693050 2.525364 2.965140 3.722038 2.166172 9 C 3.269073 3.734024 2.991875 4.198129 2.578896 10 H 2.967738 3.761134 2.583556 3.655740 2.383249 11 C 3.657595 3.911999 3.047612 4.647196 3.553609 12 H 4.289215 4.299028 3.819677 5.346946 4.136410 13 H 4.459673 4.838047 3.697114 5.355284 4.378184 14 H 3.035819 3.217850 2.281566 3.986424 3.381973 15 C 2.505647 2.751903 3.462567 2.729332 1.519351 16 H 3.453767 3.773002 4.301166 3.700331 2.158802 17 H 2.802649 2.605804 3.798195 3.155112 2.150846 18 H 2.698920 3.025477 3.706803 2.468097 2.156392 19 O 2.444550 3.376552 2.749173 2.684661 1.434110 20 O 2.755424 3.768781 2.485371 3.078395 2.305988 21 O 4.582205 5.046286 4.354252 5.461620 3.641795 22 H 4.744037 5.273648 4.688242 5.524704 3.560582 6 7 8 9 10 6 C 0.000000 7 H 1.091302 0.000000 8 H 1.093107 1.757692 0.000000 9 C 1.524497 2.138110 2.157305 0.000000 10 H 2.149851 2.793997 2.997310 1.296474 0.000000 11 C 2.584870 3.387361 2.639457 1.503463 2.249902 12 H 2.910019 3.552603 2.632880 2.139746 3.194985 13 H 3.505976 4.221568 3.702371 2.144146 2.555387 14 H 2.800713 3.800444 2.691817 2.143581 2.517176 15 C 2.518212 2.560742 2.906047 3.863907 3.791418 16 H 2.768900 2.379085 3.335290 4.034673 4.008400 17 H 2.744532 2.780353 2.716844 4.237633 4.434582 18 H 3.471559 3.607915 3.858937 4.692938 4.380604 19 O 2.388166 2.733121 3.328531 2.788335 2.012072 20 O 2.828763 3.422676 3.718846 2.478000 1.244261 21 O 2.454940 2.470602 3.105998 1.385068 2.173163 22 H 2.544560 2.219481 3.374865 1.928548 2.411977 11 12 13 14 15 11 C 0.000000 12 H 1.093239 0.000000 13 H 1.088402 1.768641 0.000000 14 H 1.088236 1.769183 1.770826 0.000000 15 C 4.923089 5.332812 5.809015 4.781314 0.000000 16 H 5.300017 5.671739 6.126693 5.364943 1.089645 17 H 5.111902 5.325157 6.103422 4.922301 1.089806 18 H 5.694740 6.205498 6.527850 5.419189 1.089072 19 O 3.966451 4.759932 4.507469 3.948817 2.332673 20 O 3.357542 4.342938 3.619167 3.333734 3.588291 21 O 2.360001 2.668730 2.588562 3.302607 4.695793 22 H 3.202263 3.537715 3.483154 4.040049 4.396527 16 17 18 19 20 16 H 0.000000 17 H 1.769561 0.000000 18 H 1.769773 1.769328 0.000000 19 O 2.522475 3.293694 2.636794 0.000000 20 O 3.861911 4.427881 3.881769 1.386623 0.000000 21 O 4.561434 5.096237 5.588666 3.575551 3.301471 22 H 4.060837 4.895069 5.273612 3.309235 3.298564 21 22 21 O 0.000000 22 H 0.959137 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444679 1.492149 -0.101721 2 1 0 1.588867 1.907403 -1.099394 3 1 0 0.633869 2.025033 0.387166 4 1 0 2.352391 1.655359 0.478066 5 6 0 1.161002 -0.000327 -0.204944 6 6 0 -0.151829 -0.312010 -0.961360 7 1 0 -0.117796 -1.358416 -1.269281 8 1 0 -0.190841 0.290995 -1.872263 9 6 0 -1.415435 -0.090664 -0.137711 10 1 0 -0.874474 0.029828 1.034333 11 6 0 -2.187716 1.174485 -0.389471 12 1 0 -2.632724 1.147996 -1.387689 13 1 0 -2.988352 1.286197 0.339309 14 1 0 -1.532445 2.041189 -0.328632 15 6 0 2.328593 -0.731089 -0.846150 16 1 0 2.172644 -1.808909 -0.809952 17 1 0 2.428617 -0.429707 -1.888667 18 1 0 3.256175 -0.495880 -0.326204 19 8 0 1.034933 -0.602174 1.090648 20 8 0 0.080359 0.078972 1.830615 21 8 0 -2.287706 -1.166027 -0.103798 22 1 0 -1.792367 -1.972517 0.051624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3527542 1.1308858 1.1208908 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1975101444 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1823456413 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.94D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.013976510 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12689123D+03 **** Warning!!: The largest beta MO coefficient is 0.13139144D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.85D+01 3.45D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D+01 3.64D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.45D-01 8.02D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.26D-03 8.96D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.32D-05 7.25D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.97D-07 8.60D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-08 8.21D-06. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-10 8.50D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-12 7.41D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.58D-14 8.66D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 9.19D-16 2.40D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.58D-15 3.49D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 7.60D-16 2.69D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 9.54D-16 2.84D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.65D-15 2.70D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.03D-15 4.33D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 2.03D-15 2.68D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 2.02D-15 2.99D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.48D-15 2.12D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 6.39D-15 4.05D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 1.43D-15 3.57D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 9.41D-15 7.24D-09. 1 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 9.20D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 552 with 69 vectors. Isotropic polarizability for W= 0.000000 95.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.31345 -19.29651 -19.28421 -10.36289 -10.35983 Alpha occ. eigenvalues -- -10.30266 -10.28790 -10.28613 -10.28009 -1.23823 Alpha occ. eigenvalues -- -1.16550 -0.99211 -0.91188 -0.86169 -0.81094 Alpha occ. eigenvalues -- -0.80047 -0.70822 -0.68399 -0.63742 -0.58755 Alpha occ. eigenvalues -- -0.58416 -0.55412 -0.54751 -0.52608 -0.51850 Alpha occ. eigenvalues -- -0.49943 -0.48712 -0.48405 -0.47711 -0.46802 Alpha occ. eigenvalues -- -0.45312 -0.45125 -0.43822 -0.41936 -0.39215 Alpha occ. eigenvalues -- -0.34033 -0.28935 Alpha virt. eigenvalues -- 0.02584 0.03436 0.03648 0.04022 0.04914 Alpha virt. eigenvalues -- 0.05480 0.05659 0.05842 0.06393 0.07421 Alpha virt. eigenvalues -- 0.07732 0.08433 0.08641 0.09831 0.10591 Alpha virt. eigenvalues -- 0.11003 0.11475 0.11843 0.12140 0.12482 Alpha virt. eigenvalues -- 0.12860 0.13158 0.13478 0.14034 0.14318 Alpha virt. eigenvalues -- 0.14611 0.14677 0.15460 0.16076 0.16202 Alpha virt. eigenvalues -- 0.16735 0.17222 0.17633 0.18352 0.18876 Alpha virt. eigenvalues -- 0.19251 0.19845 0.20859 0.21404 0.21842 Alpha virt. eigenvalues -- 0.22575 0.22730 0.23357 0.23703 0.24055 Alpha virt. eigenvalues -- 0.24525 0.24840 0.25585 0.26172 0.26647 Alpha virt. eigenvalues -- 0.27051 0.27266 0.27690 0.28179 0.29158 Alpha virt. eigenvalues -- 0.29382 0.29482 0.30188 0.31038 0.31495 Alpha virt. eigenvalues -- 0.32306 0.32544 0.32888 0.33178 0.33261 Alpha virt. eigenvalues -- 0.33430 0.34376 0.34648 0.35688 0.36084 Alpha virt. eigenvalues -- 0.36644 0.36910 0.37439 0.38016 0.38218 Alpha virt. eigenvalues -- 0.38716 0.39266 0.39701 0.39861 0.40054 Alpha virt. eigenvalues -- 0.40442 0.41194 0.41479 0.41799 0.42102 Alpha virt. eigenvalues -- 0.42464 0.43119 0.43664 0.43706 0.44036 Alpha virt. eigenvalues -- 0.45071 0.45384 0.46366 0.46569 0.46825 Alpha virt. eigenvalues -- 0.47251 0.47620 0.48006 0.48831 0.49076 Alpha virt. eigenvalues -- 0.49407 0.49828 0.50624 0.50918 0.52034 Alpha virt. eigenvalues -- 0.52305 0.52450 0.53206 0.53397 0.53938 Alpha virt. eigenvalues -- 0.54688 0.54887 0.55286 0.55661 0.56064 Alpha virt. eigenvalues -- 0.57563 0.57916 0.58227 0.58569 0.59604 Alpha virt. eigenvalues -- 0.60106 0.60392 0.61117 0.61791 0.62250 Alpha virt. eigenvalues -- 0.62932 0.63391 0.63507 0.63942 0.64385 Alpha virt. eigenvalues -- 0.65273 0.65739 0.66716 0.66837 0.68017 Alpha virt. eigenvalues -- 0.68738 0.68875 0.70243 0.71123 0.71999 Alpha virt. eigenvalues -- 0.72471 0.72682 0.74300 0.74634 0.75221 Alpha virt. eigenvalues -- 0.76163 0.76491 0.76670 0.77987 0.78523 Alpha virt. eigenvalues -- 0.79222 0.79247 0.79646 0.80512 0.80854 Alpha virt. eigenvalues -- 0.81877 0.82606 0.82741 0.84157 0.84971 Alpha virt. eigenvalues -- 0.85217 0.85381 0.86577 0.86820 0.87254 Alpha virt. eigenvalues -- 0.88480 0.89287 0.89651 0.90326 0.90787 Alpha virt. eigenvalues -- 0.91150 0.91688 0.92713 0.93271 0.93490 Alpha virt. eigenvalues -- 0.94505 0.94698 0.95179 0.95562 0.96152 Alpha virt. eigenvalues -- 0.97167 0.97461 0.97855 0.98844 0.99060 Alpha virt. eigenvalues -- 0.99549 1.00061 1.00420 1.01005 1.01906 Alpha virt. eigenvalues -- 1.02763 1.03354 1.03941 1.04714 1.05153 Alpha virt. eigenvalues -- 1.06157 1.06802 1.07556 1.08165 1.08825 Alpha virt. eigenvalues -- 1.09892 1.10096 1.10630 1.11104 1.11960 Alpha virt. eigenvalues -- 1.12161 1.12606 1.13198 1.13494 1.14294 Alpha virt. eigenvalues -- 1.15743 1.15924 1.16398 1.16681 1.17572 Alpha virt. eigenvalues -- 1.19142 1.19617 1.20172 1.20493 1.20774 Alpha virt. eigenvalues -- 1.22162 1.22709 1.23682 1.24230 1.24649 Alpha virt. eigenvalues -- 1.24873 1.27280 1.27818 1.28396 1.29171 Alpha virt. eigenvalues -- 1.30144 1.31164 1.31279 1.32463 1.32625 Alpha virt. eigenvalues -- 1.33925 1.34851 1.35343 1.36310 1.36503 Alpha virt. eigenvalues -- 1.37609 1.38211 1.39074 1.39526 1.40402 Alpha virt. eigenvalues -- 1.41015 1.41817 1.42443 1.42863 1.43797 Alpha virt. eigenvalues -- 1.43955 1.45134 1.45275 1.46831 1.47549 Alpha virt. eigenvalues -- 1.48079 1.48845 1.49648 1.51109 1.52118 Alpha virt. eigenvalues -- 1.52425 1.52918 1.53375 1.54261 1.54445 Alpha virt. eigenvalues -- 1.56048 1.56524 1.56620 1.56977 1.57683 Alpha virt. eigenvalues -- 1.58757 1.59026 1.59630 1.60509 1.61440 Alpha virt. eigenvalues -- 1.61838 1.62750 1.63342 1.63571 1.64329 Alpha virt. eigenvalues -- 1.64653 1.64934 1.65828 1.66992 1.67356 Alpha virt. eigenvalues -- 1.67970 1.68522 1.68995 1.69780 1.70430 Alpha virt. eigenvalues -- 1.70863 1.72389 1.72970 1.73514 1.74328 Alpha virt. eigenvalues -- 1.75148 1.76046 1.76684 1.77740 1.78150 Alpha virt. eigenvalues -- 1.78475 1.80017 1.80402 1.80781 1.81387 Alpha virt. eigenvalues -- 1.82200 1.83219 1.83542 1.83698 1.84680 Alpha virt. eigenvalues -- 1.85891 1.87025 1.87758 1.88893 1.89259 Alpha virt. eigenvalues -- 1.90416 1.91024 1.92167 1.93229 1.93386 Alpha virt. eigenvalues -- 1.94875 1.96113 1.96574 1.97841 1.99120 Alpha virt. eigenvalues -- 1.99903 2.00009 2.01170 2.02533 2.03657 Alpha virt. eigenvalues -- 2.04163 2.04858 2.05194 2.06442 2.07722 Alpha virt. eigenvalues -- 2.08555 2.10784 2.10842 2.12066 2.12452 Alpha virt. eigenvalues -- 2.13844 2.14380 2.14678 2.15484 2.16351 Alpha virt. eigenvalues -- 2.17449 2.17868 2.19070 2.21198 2.21600 Alpha virt. eigenvalues -- 2.22669 2.23386 2.24745 2.25565 2.27702 Alpha virt. eigenvalues -- 2.29317 2.29942 2.30169 2.31434 2.33314 Alpha virt. eigenvalues -- 2.34247 2.35265 2.36341 2.38056 2.38487 Alpha virt. eigenvalues -- 2.39851 2.41960 2.42918 2.43645 2.44510 Alpha virt. eigenvalues -- 2.46767 2.47278 2.47495 2.48555 2.51176 Alpha virt. eigenvalues -- 2.53640 2.56203 2.58452 2.60113 2.62219 Alpha virt. eigenvalues -- 2.63931 2.64718 2.65644 2.68946 2.69150 Alpha virt. eigenvalues -- 2.72155 2.73973 2.74433 2.77278 2.79079 Alpha virt. eigenvalues -- 2.79909 2.82112 2.82529 2.84019 2.86893 Alpha virt. eigenvalues -- 2.89153 2.91120 2.92138 2.92871 2.94440 Alpha virt. eigenvalues -- 2.97701 2.98557 3.00744 3.02406 3.04982 Alpha virt. eigenvalues -- 3.06347 3.10222 3.10655 3.11573 3.13844 Alpha virt. eigenvalues -- 3.14460 3.15171 3.17005 3.21084 3.22644 Alpha virt. eigenvalues -- 3.25862 3.27967 3.29736 3.30717 3.31701 Alpha virt. eigenvalues -- 3.32884 3.33780 3.35663 3.37333 3.37944 Alpha virt. eigenvalues -- 3.40111 3.41161 3.43272 3.44206 3.45161 Alpha virt. eigenvalues -- 3.45883 3.48537 3.49700 3.49910 3.51334 Alpha virt. eigenvalues -- 3.51897 3.53681 3.53966 3.54949 3.55891 Alpha virt. eigenvalues -- 3.56517 3.57412 3.58850 3.59102 3.59230 Alpha virt. eigenvalues -- 3.60925 3.61581 3.63111 3.63741 3.65251 Alpha virt. eigenvalues -- 3.66768 3.67399 3.68110 3.68742 3.69839 Alpha virt. eigenvalues -- 3.71419 3.71500 3.72711 3.74832 3.75746 Alpha virt. eigenvalues -- 3.76917 3.77333 3.78782 3.80609 3.81649 Alpha virt. eigenvalues -- 3.82097 3.83564 3.84239 3.85471 3.86465 Alpha virt. eigenvalues -- 3.87856 3.89064 3.91540 3.92125 3.93237 Alpha virt. eigenvalues -- 3.94669 3.95542 3.95854 3.96829 3.98206 Alpha virt. eigenvalues -- 3.98274 3.99347 3.99374 4.01501 4.03695 Alpha virt. eigenvalues -- 4.05196 4.05595 4.07095 4.08048 4.08598 Alpha virt. eigenvalues -- 4.09489 4.10894 4.11032 4.13011 4.14171 Alpha virt. eigenvalues -- 4.16627 4.17587 4.18087 4.18785 4.20212 Alpha virt. eigenvalues -- 4.22264 4.23840 4.24707 4.25448 4.27842 Alpha virt. eigenvalues -- 4.28569 4.29602 4.31042 4.32889 4.34028 Alpha virt. eigenvalues -- 4.36036 4.36935 4.37720 4.38997 4.40606 Alpha virt. eigenvalues -- 4.41592 4.45215 4.46437 4.46707 4.47554 Alpha virt. eigenvalues -- 4.49273 4.51065 4.51929 4.53204 4.55871 Alpha virt. eigenvalues -- 4.57204 4.58338 4.60440 4.61100 4.61379 Alpha virt. eigenvalues -- 4.61938 4.65406 4.65627 4.66467 4.67779 Alpha virt. eigenvalues -- 4.69243 4.70169 4.71003 4.71860 4.72906 Alpha virt. eigenvalues -- 4.75653 4.76611 4.78688 4.80339 4.81891 Alpha virt. eigenvalues -- 4.83039 4.83394 4.86462 4.88290 4.89211 Alpha virt. eigenvalues -- 4.91547 4.92791 4.93627 4.94416 4.95523 Alpha virt. eigenvalues -- 4.97915 4.99887 5.00364 5.01104 5.03473 Alpha virt. eigenvalues -- 5.05089 5.06088 5.06834 5.10226 5.11244 Alpha virt. eigenvalues -- 5.12744 5.13593 5.14687 5.15091 5.15730 Alpha virt. eigenvalues -- 5.15877 5.18748 5.18942 5.22487 5.23875 Alpha virt. eigenvalues -- 5.25386 5.26771 5.27903 5.28400 5.31224 Alpha virt. eigenvalues -- 5.33789 5.35097 5.35405 5.36281 5.38075 Alpha virt. eigenvalues -- 5.39609 5.40370 5.41483 5.45250 5.46222 Alpha virt. eigenvalues -- 5.47538 5.50028 5.51570 5.53045 5.53908 Alpha virt. eigenvalues -- 5.54550 5.58950 5.60118 5.61198 5.66904 Alpha virt. eigenvalues -- 5.68281 5.70672 5.74733 5.80068 5.82676 Alpha virt. eigenvalues -- 5.83457 5.84465 5.86335 5.87418 5.90660 Alpha virt. eigenvalues -- 5.92757 5.94567 5.97215 5.98616 5.99628 Alpha virt. eigenvalues -- 6.04658 6.07081 6.08473 6.09886 6.12097 Alpha virt. eigenvalues -- 6.15719 6.26519 6.35097 6.37129 6.41272 Alpha virt. eigenvalues -- 6.42189 6.50539 6.56809 6.58104 6.58240 Alpha virt. eigenvalues -- 6.60146 6.60255 6.61610 6.63838 6.66690 Alpha virt. eigenvalues -- 6.70105 6.71751 6.73922 6.75529 6.78552 Alpha virt. eigenvalues -- 6.79239 6.86869 6.90039 6.99094 7.02767 Alpha virt. eigenvalues -- 7.03914 7.08790 7.10008 7.13495 7.17156 Alpha virt. eigenvalues -- 7.17777 7.19205 7.21337 7.25689 7.33292 Alpha virt. eigenvalues -- 7.42078 7.46432 7.49306 7.54749 7.59961 Alpha virt. eigenvalues -- 7.70869 7.82595 7.93365 8.02510 8.09325 Alpha virt. eigenvalues -- 8.32597 8.51212 14.51143 15.90324 16.55686 Alpha virt. eigenvalues -- 17.64920 17.83572 18.12145 18.63370 19.10625 Alpha virt. eigenvalues -- 19.77984 Beta occ. eigenvalues -- -19.31144 -19.28494 -19.28180 -10.35962 -10.35634 Beta occ. eigenvalues -- -10.30243 -10.28796 -10.28617 -10.28007 -1.22463 Beta occ. eigenvalues -- -1.15821 -0.97602 -0.90226 -0.85482 -0.80929 Beta occ. eigenvalues -- -0.79999 -0.69771 -0.67356 -0.62737 -0.58046 Beta occ. eigenvalues -- -0.57706 -0.54982 -0.54276 -0.51773 -0.50174 Beta occ. eigenvalues -- -0.49432 -0.48492 -0.48096 -0.46920 -0.46489 Beta occ. eigenvalues -- -0.44822 -0.43372 -0.42858 -0.41269 -0.37214 Beta occ. eigenvalues -- -0.32185 Beta virt. eigenvalues -- -0.03216 0.02806 0.03576 0.03787 0.04264 Beta virt. eigenvalues -- 0.05010 0.05719 0.05754 0.06029 0.06661 Beta virt. eigenvalues -- 0.07479 0.07894 0.08567 0.08829 0.09964 Beta virt. eigenvalues -- 0.10694 0.11093 0.11610 0.12107 0.12235 Beta virt. eigenvalues -- 0.12597 0.12996 0.13313 0.13697 0.14189 Beta virt. eigenvalues -- 0.14539 0.14731 0.14883 0.15589 0.16333 Beta virt. eigenvalues -- 0.16415 0.16813 0.17356 0.17772 0.18507 Beta virt. eigenvalues -- 0.19106 0.19552 0.20047 0.21037 0.21644 Beta virt. eigenvalues -- 0.22061 0.22762 0.22966 0.23486 0.23932 Beta virt. eigenvalues -- 0.24244 0.24755 0.25026 0.25729 0.26339 Beta virt. eigenvalues -- 0.26785 0.27268 0.27463 0.27832 0.28310 Beta virt. eigenvalues -- 0.29288 0.29514 0.29872 0.30361 0.31130 Beta virt. eigenvalues -- 0.31657 0.32440 0.32704 0.33035 0.33360 Beta virt. eigenvalues -- 0.33410 0.33568 0.34489 0.34859 0.35873 Beta virt. eigenvalues -- 0.36179 0.36804 0.37011 0.37571 0.38188 Beta virt. eigenvalues -- 0.38372 0.38898 0.39431 0.39777 0.40087 Beta virt. eigenvalues -- 0.40417 0.40580 0.41337 0.41722 0.41913 Beta virt. eigenvalues -- 0.42254 0.42621 0.43258 0.43837 0.44000 Beta virt. eigenvalues -- 0.44177 0.45304 0.45516 0.46496 0.46648 Beta virt. eigenvalues -- 0.46935 0.47437 0.47711 0.48240 0.48926 Beta virt. eigenvalues -- 0.49225 0.49538 0.49970 0.50800 0.51251 Beta virt. eigenvalues -- 0.52164 0.52533 0.52664 0.53305 0.53475 Beta virt. eigenvalues -- 0.54093 0.54781 0.55019 0.55375 0.55873 Beta virt. eigenvalues -- 0.56174 0.57687 0.57996 0.58448 0.58700 Beta virt. eigenvalues -- 0.59770 0.60185 0.60479 0.61205 0.62025 Beta virt. eigenvalues -- 0.62335 0.63003 0.63563 0.63631 0.64014 Beta virt. eigenvalues -- 0.64470 0.65539 0.65868 0.66821 0.66999 Beta virt. eigenvalues -- 0.68234 0.68823 0.68955 0.70300 0.71235 Beta virt. eigenvalues -- 0.72039 0.72541 0.72741 0.74365 0.74706 Beta virt. eigenvalues -- 0.75279 0.76249 0.76604 0.76768 0.78044 Beta virt. eigenvalues -- 0.78622 0.79309 0.79500 0.79726 0.80581 Beta virt. eigenvalues -- 0.80954 0.81960 0.82742 0.82830 0.84216 Beta virt. eigenvalues -- 0.85065 0.85280 0.85481 0.86684 0.86912 Beta virt. eigenvalues -- 0.87375 0.88562 0.89481 0.89715 0.90364 Beta virt. eigenvalues -- 0.90859 0.91222 0.91743 0.92811 0.93357 Beta virt. eigenvalues -- 0.93673 0.94574 0.94804 0.95265 0.95625 Beta virt. eigenvalues -- 0.96265 0.97311 0.97536 0.97937 0.98910 Beta virt. eigenvalues -- 0.99244 0.99652 1.00168 1.00504 1.01115 Beta virt. eigenvalues -- 1.02030 1.02982 1.03461 1.04013 1.04815 Beta virt. eigenvalues -- 1.05231 1.06257 1.06978 1.07680 1.08275 Beta virt. eigenvalues -- 1.08886 1.10022 1.10218 1.10740 1.11186 Beta virt. eigenvalues -- 1.12076 1.12229 1.12658 1.13245 1.13621 Beta virt. eigenvalues -- 1.14383 1.15849 1.16000 1.16493 1.16817 Beta virt. eigenvalues -- 1.17621 1.19200 1.19694 1.20234 1.20609 Beta virt. eigenvalues -- 1.20837 1.22220 1.22760 1.23706 1.24351 Beta virt. eigenvalues -- 1.24710 1.24942 1.27418 1.27886 1.28439 Beta virt. eigenvalues -- 1.29218 1.30173 1.31277 1.31521 1.32543 Beta virt. eigenvalues -- 1.32752 1.34000 1.34929 1.35420 1.36380 Beta virt. eigenvalues -- 1.36600 1.37696 1.38288 1.39128 1.39571 Beta virt. eigenvalues -- 1.40543 1.41110 1.41893 1.42551 1.42941 Beta virt. eigenvalues -- 1.43899 1.44063 1.45182 1.45324 1.46986 Beta virt. eigenvalues -- 1.47652 1.48163 1.48930 1.49809 1.51191 Beta virt. eigenvalues -- 1.52293 1.52553 1.52990 1.53523 1.54350 Beta virt. eigenvalues -- 1.54494 1.56134 1.56639 1.56729 1.57140 Beta virt. eigenvalues -- 1.57781 1.58815 1.59121 1.59703 1.60598 Beta virt. eigenvalues -- 1.61594 1.61998 1.62857 1.63439 1.63695 Beta virt. eigenvalues -- 1.64391 1.64732 1.65075 1.65966 1.67122 Beta virt. eigenvalues -- 1.67433 1.68173 1.68631 1.69097 1.69815 Beta virt. eigenvalues -- 1.70599 1.71058 1.72601 1.73076 1.73652 Beta virt. eigenvalues -- 1.74533 1.75273 1.76152 1.76834 1.77852 Beta virt. eigenvalues -- 1.78294 1.78550 1.80191 1.80616 1.80922 Beta virt. eigenvalues -- 1.81495 1.82245 1.83324 1.83693 1.83817 Beta virt. eigenvalues -- 1.84811 1.86026 1.87164 1.88047 1.89018 Beta virt. eigenvalues -- 1.89369 1.90570 1.91124 1.92248 1.93335 Beta virt. eigenvalues -- 1.93586 1.94992 1.96278 1.96828 1.97934 Beta virt. eigenvalues -- 1.99261 2.00029 2.00126 2.01266 2.02722 Beta virt. eigenvalues -- 2.03788 2.04309 2.05080 2.05316 2.06523 Beta virt. eigenvalues -- 2.07843 2.08684 2.10883 2.10969 2.12212 Beta virt. eigenvalues -- 2.12547 2.13925 2.14499 2.14736 2.15679 Beta virt. eigenvalues -- 2.16456 2.17609 2.17949 2.19352 2.21335 Beta virt. eigenvalues -- 2.21715 2.22787 2.23505 2.24940 2.25807 Beta virt. eigenvalues -- 2.27909 2.29455 2.30181 2.30430 2.31629 Beta virt. eigenvalues -- 2.33479 2.34377 2.35430 2.36631 2.38273 Beta virt. eigenvalues -- 2.38625 2.40005 2.42334 2.43227 2.44016 Beta virt. eigenvalues -- 2.44940 2.47030 2.47529 2.47806 2.48734 Beta virt. eigenvalues -- 2.51474 2.53951 2.56458 2.58726 2.60353 Beta virt. eigenvalues -- 2.63004 2.64027 2.64970 2.65959 2.69240 Beta virt. eigenvalues -- 2.69586 2.72405 2.74282 2.74719 2.77556 Beta virt. eigenvalues -- 2.79289 2.80197 2.82409 2.82798 2.84361 Beta virt. eigenvalues -- 2.87119 2.89373 2.91502 2.92502 2.93181 Beta virt. eigenvalues -- 2.94686 2.98040 2.99016 3.00961 3.02685 Beta virt. eigenvalues -- 3.05303 3.06700 3.10384 3.11045 3.11980 Beta virt. eigenvalues -- 3.14313 3.14761 3.15580 3.17154 3.21421 Beta virt. eigenvalues -- 3.22888 3.26277 3.28128 3.30142 3.30930 Beta virt. eigenvalues -- 3.31965 3.33087 3.34006 3.35790 3.37627 Beta virt. eigenvalues -- 3.38221 3.40433 3.41383 3.43655 3.44326 Beta virt. eigenvalues -- 3.45408 3.46096 3.48744 3.49933 3.50096 Beta virt. eigenvalues -- 3.51476 3.52222 3.53817 3.54101 3.55196 Beta virt. eigenvalues -- 3.55980 3.56805 3.57551 3.59007 3.59285 Beta virt. eigenvalues -- 3.59722 3.61161 3.61816 3.63377 3.64007 Beta virt. eigenvalues -- 3.65518 3.67046 3.67845 3.68317 3.68966 Beta virt. eigenvalues -- 3.70153 3.71578 3.71651 3.72839 3.74974 Beta virt. eigenvalues -- 3.75847 3.77092 3.77475 3.78929 3.80860 Beta virt. eigenvalues -- 3.81810 3.82251 3.83751 3.84316 3.85694 Beta virt. eigenvalues -- 3.86666 3.88285 3.89346 3.91748 3.92285 Beta virt. eigenvalues -- 3.93461 3.94826 3.95688 3.96112 3.97107 Beta virt. eigenvalues -- 3.98469 3.98529 3.99527 4.00097 4.01686 Beta virt. eigenvalues -- 4.04001 4.05395 4.05828 4.07505 4.08313 Beta virt. eigenvalues -- 4.08918 4.09869 4.11056 4.11278 4.13299 Beta virt. eigenvalues -- 4.14396 4.16819 4.17766 4.18291 4.18973 Beta virt. eigenvalues -- 4.20507 4.22502 4.23998 4.24988 4.25625 Beta virt. eigenvalues -- 4.28138 4.28800 4.29702 4.31260 4.33053 Beta virt. eigenvalues -- 4.34415 4.36381 4.37191 4.38033 4.39261 Beta virt. eigenvalues -- 4.40799 4.41805 4.45375 4.46678 4.46908 Beta virt. eigenvalues -- 4.47689 4.49482 4.51335 4.52093 4.53412 Beta virt. eigenvalues -- 4.55960 4.57341 4.58564 4.60558 4.61249 Beta virt. eigenvalues -- 4.61462 4.62302 4.65486 4.65840 4.66651 Beta virt. eigenvalues -- 4.68071 4.69448 4.70545 4.71362 4.71981 Beta virt. eigenvalues -- 4.73038 4.75878 4.76705 4.78855 4.80492 Beta virt. eigenvalues -- 4.82191 4.83306 4.83795 4.86623 4.88513 Beta virt. eigenvalues -- 4.89317 4.91753 4.92949 4.93792 4.94593 Beta virt. eigenvalues -- 4.95696 4.98183 5.00084 5.00514 5.01280 Beta virt. eigenvalues -- 5.03710 5.05313 5.06220 5.07186 5.10392 Beta virt. eigenvalues -- 5.11454 5.12888 5.13754 5.14891 5.15222 Beta virt. eigenvalues -- 5.15936 5.16116 5.18921 5.19072 5.22798 Beta virt. eigenvalues -- 5.24034 5.25657 5.26945 5.28059 5.28518 Beta virt. eigenvalues -- 5.31386 5.33993 5.35170 5.35654 5.36443 Beta virt. eigenvalues -- 5.38265 5.39846 5.40649 5.41605 5.45522 Beta virt. eigenvalues -- 5.46408 5.47677 5.50273 5.51694 5.53223 Beta virt. eigenvalues -- 5.53998 5.54695 5.59063 5.60260 5.61548 Beta virt. eigenvalues -- 5.67223 5.68498 5.71124 5.75140 5.80244 Beta virt. eigenvalues -- 5.83666 5.83765 5.84739 5.86633 5.87563 Beta virt. eigenvalues -- 5.90807 5.93009 5.94660 5.97363 5.98775 Beta virt. eigenvalues -- 5.99885 6.04826 6.07146 6.08622 6.10146 Beta virt. eigenvalues -- 6.12251 6.16065 6.27190 6.35509 6.37616 Beta virt. eigenvalues -- 6.42101 6.43176 6.51585 6.57031 6.58212 Beta virt. eigenvalues -- 6.58397 6.60523 6.60642 6.62023 6.64734 Beta virt. eigenvalues -- 6.67237 6.71099 6.72840 6.74537 6.75974 Beta virt. eigenvalues -- 6.78892 6.79921 6.87402 6.91945 6.99651 Beta virt. eigenvalues -- 7.03819 7.04374 7.09640 7.11154 7.14786 Beta virt. eigenvalues -- 7.17952 7.18890 7.20348 7.22228 7.28306 Beta virt. eigenvalues -- 7.34000 7.44119 7.47468 7.50496 7.56002 Beta virt. eigenvalues -- 7.61730 7.71699 7.83532 7.93667 8.04278 Beta virt. eigenvalues -- 8.11370 8.32945 8.51736 14.52562 15.90615 Beta virt. eigenvalues -- 16.56091 17.65069 17.83777 18.12160 18.63487 Beta virt. eigenvalues -- 19.11156 19.78053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.759530 0.359165 0.404686 0.521846 -0.604720 0.038018 2 H 0.359165 0.392330 -0.009948 0.000353 0.064829 0.002202 3 H 0.404686 -0.009948 0.441781 -0.034841 -0.130111 -0.068971 4 H 0.521846 0.000353 -0.034841 0.438419 -0.098352 0.034592 5 C -0.604720 0.064829 -0.130111 -0.098352 6.688189 -0.502236 6 C 0.038018 0.002202 -0.068971 0.034592 -0.502236 6.969990 7 H 0.091715 0.012386 0.007579 0.001254 -0.184852 0.541764 8 H -0.008785 -0.020830 0.006820 0.001171 0.094028 0.104135 9 C -0.146279 0.000244 -0.002560 -0.005731 0.269836 -0.273783 10 H -0.024390 -0.003933 -0.015850 0.008285 0.019149 -0.018617 11 C 0.016506 -0.000960 -0.018222 0.000459 -0.118726 0.011029 12 H -0.001794 -0.000542 -0.002814 0.000189 -0.005590 -0.020957 13 H -0.002056 0.000114 -0.004750 -0.000129 -0.002343 -0.006165 14 H 0.016072 -0.000757 -0.002348 0.002033 -0.015893 0.001846 15 C -0.125628 -0.029889 0.046351 -0.054353 -0.917691 -0.052706 16 H -0.006416 -0.001361 0.003203 -0.004338 -0.096452 -0.040465 17 H -0.011911 -0.007376 -0.000584 0.000230 -0.056837 -0.015095 18 H -0.036045 -0.004299 0.000844 -0.012920 -0.049560 0.002241 19 O 0.148570 -0.008428 0.021007 -0.011200 -0.665229 0.140283 20 O -0.056969 -0.005558 -0.027159 0.008746 -0.030760 0.135944 21 O 0.005815 0.000160 -0.000546 0.000434 0.008745 0.083300 22 H -0.000904 0.000084 -0.001127 -0.000153 0.003737 -0.060811 7 8 9 10 11 12 1 C 0.091715 -0.008785 -0.146279 -0.024390 0.016506 -0.001794 2 H 0.012386 -0.020830 0.000244 -0.003933 -0.000960 -0.000542 3 H 0.007579 0.006820 -0.002560 -0.015850 -0.018222 -0.002814 4 H 0.001254 0.001171 -0.005731 0.008285 0.000459 0.000189 5 C -0.184852 0.094028 0.269836 0.019149 -0.118726 -0.005590 6 C 0.541764 0.104135 -0.273783 -0.018617 0.011029 -0.020957 7 H 0.988206 -0.126476 -0.410744 -0.048778 0.009861 -0.005860 8 H -0.126476 0.526669 0.036846 0.020246 -0.022445 -0.020355 9 C -0.410744 0.036846 6.754816 0.216149 -0.467949 0.034854 10 H -0.048778 0.020246 0.216149 0.629689 -0.115458 -0.013404 11 C 0.009861 -0.022445 -0.467949 -0.115458 6.450903 0.424816 12 H -0.005860 -0.020355 0.034854 -0.013404 0.424816 0.415366 13 H -0.004790 -0.003141 -0.031323 -0.048662 0.465455 0.032514 14 H 0.007102 0.000412 -0.098744 -0.013924 0.379277 -0.038151 15 C -0.136420 0.028884 -0.031006 -0.018269 0.010329 0.001749 16 H -0.053335 0.009082 0.005397 0.000398 -0.000062 -0.000081 17 H -0.032365 -0.000461 0.013282 0.000724 -0.001822 0.000320 18 H 0.002190 0.001116 0.001785 -0.000956 0.002229 0.000121 19 O 0.041379 -0.013146 0.056135 -0.007479 0.009872 0.001516 20 O 0.014872 -0.005288 -0.322385 -0.004567 0.021118 -0.001353 21 O 0.074126 -0.016060 -0.611913 0.002144 0.005919 0.003237 22 H 0.017020 0.009290 0.031713 0.055306 -0.026293 -0.009277 13 14 15 16 17 18 1 C -0.002056 0.016072 -0.125628 -0.006416 -0.011911 -0.036045 2 H 0.000114 -0.000757 -0.029889 -0.001361 -0.007376 -0.004299 3 H -0.004750 -0.002348 0.046351 0.003203 -0.000584 0.000844 4 H -0.000129 0.002033 -0.054353 -0.004338 0.000230 -0.012920 5 C -0.002343 -0.015893 -0.917691 -0.096452 -0.056837 -0.049560 6 C -0.006165 0.001846 -0.052706 -0.040465 -0.015095 0.002241 7 H -0.004790 0.007102 -0.136420 -0.053335 -0.032365 0.002190 8 H -0.003141 0.000412 0.028884 0.009082 -0.000461 0.001116 9 C -0.031323 -0.098744 -0.031006 0.005397 0.013282 0.001785 10 H -0.048662 -0.013924 -0.018269 0.000398 0.000724 -0.000956 11 C 0.465455 0.379277 0.010329 -0.000062 -0.001822 0.002229 12 H 0.032514 -0.038151 0.001749 -0.000081 0.000320 0.000121 13 H 0.397253 -0.020466 0.001246 0.000082 0.000136 0.000035 14 H -0.020466 0.396892 0.001265 0.000056 -0.000194 0.000515 15 C 0.001246 0.001265 7.304552 0.497361 0.452401 0.437907 16 H 0.000082 0.000056 0.497361 0.392088 0.005871 0.005165 17 H 0.000136 -0.000194 0.452401 0.005871 0.394550 -0.011273 18 H 0.000035 0.000515 0.437907 0.005165 -0.011273 0.377837 19 O 0.002986 0.002095 0.077722 0.017911 -0.003267 0.009960 20 O -0.004212 0.006838 -0.009214 -0.003649 0.000344 -0.001359 21 O 0.032942 0.005216 0.005705 0.000497 -0.000007 -0.000286 22 H -0.010761 0.003637 0.000475 -0.000590 -0.000408 0.000273 19 20 21 22 1 C 0.148570 -0.056969 0.005815 -0.000904 2 H -0.008428 -0.005558 0.000160 0.000084 3 H 0.021007 -0.027159 -0.000546 -0.001127 4 H -0.011200 0.008746 0.000434 -0.000153 5 C -0.665229 -0.030760 0.008745 0.003737 6 C 0.140283 0.135944 0.083300 -0.060811 7 H 0.041379 0.014872 0.074126 0.017020 8 H -0.013146 -0.005288 -0.016060 0.009290 9 C 0.056135 -0.322385 -0.611913 0.031713 10 H -0.007479 -0.004567 0.002144 0.055306 11 C 0.009872 0.021118 0.005919 -0.026293 12 H 0.001516 -0.001353 0.003237 -0.009277 13 H 0.002986 -0.004212 0.032942 -0.010761 14 H 0.002095 0.006838 0.005216 0.003637 15 C 0.077722 -0.009214 0.005705 0.000475 16 H 0.017911 -0.003649 0.000497 -0.000590 17 H -0.003267 0.000344 -0.000007 -0.000408 18 H 0.009960 -0.001359 -0.000286 0.000273 19 O 9.109532 -0.284339 0.003775 -0.005334 20 O -0.284339 9.119256 0.037187 -0.012385 21 O 0.003775 0.037187 9.073404 0.138061 22 H -0.005334 -0.012385 0.138061 0.666039 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007468 -0.000986 -0.004787 0.001242 0.002332 0.015438 2 H -0.000986 -0.002128 -0.000192 -0.000031 0.002581 -0.001532 3 H -0.004787 -0.000192 0.004853 -0.000988 0.006494 -0.007384 4 H 0.001242 -0.000031 -0.000988 0.002177 -0.008795 0.004755 5 C 0.002332 0.002581 0.006494 -0.008795 0.085878 -0.061440 6 C 0.015438 -0.001532 -0.007384 0.004755 -0.061440 0.115671 7 H -0.001317 -0.000159 0.000056 0.000047 -0.000844 -0.000644 8 H 0.000749 -0.000195 0.000575 0.000099 0.001074 0.004440 9 C -0.012626 0.000584 0.015839 -0.004461 0.057834 -0.182285 10 H -0.001110 0.000089 -0.001112 0.000087 -0.001043 -0.001834 11 C 0.002301 0.000485 -0.001625 0.000374 -0.002272 0.017683 12 H -0.000245 0.000062 0.000435 -0.000063 0.001665 -0.003272 13 H -0.000038 -0.000042 -0.000603 0.000027 0.000074 0.000096 14 H 0.001260 0.000443 -0.001795 0.000336 -0.003042 0.006023 15 C -0.000942 0.000339 -0.001895 0.002666 -0.020656 0.017469 16 H -0.000544 -0.000063 -0.000318 0.000285 -0.008389 0.004839 17 H 0.000583 0.000008 0.000298 -0.000502 0.005568 -0.004632 18 H -0.000169 0.000241 -0.000145 0.000464 -0.002558 0.002550 19 O -0.009052 -0.000557 0.000768 0.002157 -0.001347 -0.033812 20 O 0.012917 0.000437 -0.005401 0.000342 -0.017938 0.071315 21 O -0.000044 -0.000068 -0.000783 0.000131 0.000265 0.002957 22 H 0.000319 0.000052 0.000172 -0.000028 0.000815 0.004358 7 8 9 10 11 12 1 C -0.001317 0.000749 -0.012626 -0.001110 0.002301 -0.000245 2 H -0.000159 -0.000195 0.000584 0.000089 0.000485 0.000062 3 H 0.000056 0.000575 0.015839 -0.001112 -0.001625 0.000435 4 H 0.000047 0.000099 -0.004461 0.000087 0.000374 -0.000063 5 C -0.000844 0.001074 0.057834 -0.001043 -0.002272 0.001665 6 C -0.000644 0.004440 -0.182285 -0.001834 0.017683 -0.003272 7 H -0.008336 0.002016 0.014746 -0.003284 -0.001362 0.000221 8 H 0.002016 0.011899 -0.005089 0.001351 0.000724 0.001251 9 C 0.014746 -0.005089 0.849517 0.027681 -0.039687 0.004613 10 H -0.003284 0.001351 0.027681 -0.072644 0.008772 -0.002409 11 C -0.001362 0.000724 -0.039687 0.008772 -0.004315 0.002187 12 H 0.000221 0.001251 0.004613 -0.002409 0.002187 0.004496 13 H -0.000390 0.000123 -0.014080 0.002354 0.005369 -0.000473 14 H 0.000220 -0.001824 -0.007333 0.002036 -0.002953 0.000802 15 C -0.005113 -0.000539 -0.011674 -0.001535 -0.000213 -0.000351 16 H -0.000940 -0.000333 -0.003482 0.000268 0.000153 -0.000043 17 H 0.000224 -0.000139 0.001272 -0.000201 0.000064 0.000004 18 H 0.000018 0.000052 -0.000570 -0.000126 -0.000115 -0.000018 19 O 0.000495 0.000368 0.061435 0.004484 -0.003519 0.000033 20 O 0.002457 -0.000423 -0.198789 -0.057748 0.010760 -0.000044 21 O -0.002122 0.001447 -0.065635 0.001091 0.008189 0.000526 22 H 0.001157 -0.000595 -0.002071 0.001973 -0.000289 0.000230 13 14 15 16 17 18 1 C -0.000038 0.001260 -0.000942 -0.000544 0.000583 -0.000169 2 H -0.000042 0.000443 0.000339 -0.000063 0.000008 0.000241 3 H -0.000603 -0.001795 -0.001895 -0.000318 0.000298 -0.000145 4 H 0.000027 0.000336 0.002666 0.000285 -0.000502 0.000464 5 C 0.000074 -0.003042 -0.020656 -0.008389 0.005568 -0.002558 6 C 0.000096 0.006023 0.017469 0.004839 -0.004632 0.002550 7 H -0.000390 0.000220 -0.005113 -0.000940 0.000224 0.000018 8 H 0.000123 -0.001824 -0.000539 -0.000333 -0.000139 0.000052 9 C -0.014080 -0.007333 -0.011674 -0.003482 0.001272 -0.000570 10 H 0.002354 0.002036 -0.001535 0.000268 -0.000201 -0.000126 11 C 0.005369 -0.002953 -0.000213 0.000153 0.000064 -0.000115 12 H -0.000473 0.000802 -0.000351 -0.000043 0.000004 -0.000018 13 H 0.005389 -0.000198 0.000024 0.000017 0.000001 -0.000004 14 H -0.000198 0.000862 0.000249 0.000089 -0.000022 -0.000038 15 C 0.000024 0.000249 0.007742 0.004153 -0.002122 -0.000770 16 H 0.000017 0.000089 0.004153 0.001193 -0.000525 0.000360 17 H 0.000001 -0.000022 -0.002122 -0.000525 0.001462 -0.000779 18 H -0.000004 -0.000038 -0.000770 0.000360 -0.000779 -0.000381 19 O -0.000712 -0.000584 -0.000546 -0.000017 -0.000243 0.001154 20 O 0.002449 0.002804 0.010916 0.001642 -0.000667 0.000400 21 O 0.000677 0.000593 0.000081 0.000084 -0.000061 0.000001 22 H 0.000184 -0.000076 -0.000057 -0.000040 0.000046 0.000011 19 20 21 22 1 C -0.009052 0.012917 -0.000044 0.000319 2 H -0.000557 0.000437 -0.000068 0.000052 3 H 0.000768 -0.005401 -0.000783 0.000172 4 H 0.002157 0.000342 0.000131 -0.000028 5 C -0.001347 -0.017938 0.000265 0.000815 6 C -0.033812 0.071315 0.002957 0.004358 7 H 0.000495 0.002457 -0.002122 0.001157 8 H 0.000368 -0.000423 0.001447 -0.000595 9 C 0.061435 -0.198789 -0.065635 -0.002071 10 H 0.004484 -0.057748 0.001091 0.001973 11 C -0.003519 0.010760 0.008189 -0.000289 12 H 0.000033 -0.000044 0.000526 0.000230 13 H -0.000712 0.002449 0.000677 0.000184 14 H -0.000584 0.002804 0.000593 -0.000076 15 C -0.000546 0.010916 0.000081 -0.000057 16 H -0.000017 0.001642 0.000084 -0.000040 17 H -0.000243 -0.000667 -0.000061 0.000046 18 H 0.001154 0.000400 0.000001 0.000011 19 O 0.103098 -0.051510 -0.005691 0.001001 20 O -0.051510 0.630390 0.017977 -0.002574 21 O -0.005691 0.017977 0.118521 0.007858 22 H 0.001001 -0.002574 0.007858 -0.012843 Mulliken charges and spin densities: 1 2 1 C -1.336024 -0.002187 2 H 0.262014 -0.000632 3 H 0.387559 0.002465 4 H 0.204006 0.000321 5 C 2.330839 0.036255 6 C -1.005537 -0.029241 7 H 0.194166 -0.002853 8 H 0.398287 0.017030 9 C 0.981360 0.485742 10 H 0.382199 -0.092859 11 C -1.035834 0.000710 12 H 0.205496 0.009608 13 H 0.206034 0.000246 14 H 0.367219 -0.002148 15 C -1.490772 -0.002773 16 H 0.269639 -0.001609 17 H 0.273743 -0.000364 18 H 0.274481 -0.000423 19 O -0.644320 0.067402 20 O -0.575108 0.429711 21 O -0.851854 0.085992 22 H 0.202407 -0.000395 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.482445 -0.000032 5 C 2.330839 0.036255 6 C -0.413084 -0.015065 9 C 0.981360 0.485742 11 C -0.257085 0.008417 15 C -0.672909 -0.005168 19 O -0.644320 0.067402 20 O -0.192908 0.336852 21 O -0.649447 0.085597 APT charges: 1 1 C -0.024696 2 H 0.003436 3 H 0.008613 4 H 0.000101 5 C 0.442333 6 C -0.158243 7 H -0.025845 8 H 0.019210 9 C 0.857615 10 H -0.246778 11 C -0.021055 12 H -0.024109 13 H 0.009251 14 H 0.015664 15 C 0.024777 16 H -0.000325 17 H 0.001254 18 H 0.000590 19 O -0.444307 20 O 0.055464 21 O -0.749038 22 H 0.256088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012546 5 C 0.442333 6 C -0.164877 9 C 0.857615 11 C -0.020249 15 C 0.026297 19 O -0.444307 20 O -0.191315 21 O -0.492950 Electronic spatial extent (au): = 1286.8935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5420 Y= 0.3656 Z= -3.1386 Tot= 3.2060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8395 YY= -52.4312 ZZ= -60.9554 XY= -0.6800 XZ= -2.4140 YZ= 0.4789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7641 YY= 4.6442 ZZ= -3.8800 XY= -0.6800 XZ= -2.4140 YZ= 0.4789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4473 YYY= -17.8225 ZZZ= -3.1454 XYY= -6.4799 XXY= 6.4928 XXZ= 4.3284 XZZ= -3.1531 YZZ= 0.4074 YYZ= 2.7811 XYZ= 2.3442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -998.9914 YYYY= -335.7171 ZZZZ= -344.6233 XXXY= -15.8095 XXXZ= 2.8406 YYYX= 23.7966 YYYZ= 0.1162 ZZZX= 1.3630 ZZZY= -3.8426 XXYY= -220.5858 XXZZ= -215.7371 YYZZ= -117.7761 XXYZ= 0.2085 YYXZ= -2.2304 ZZXY= 2.7164 N-N= 5.181823456413D+02 E-N=-2.116575514230D+03 KE= 4.593064591865D+02 Exact polarizability: 113.926 -0.315 85.288 6.961 1.645 88.747 Approx polarizability: 108.620 -0.980 93.094 6.649 1.642 102.612 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00048 -0.53754 -0.19181 -0.17930 2 H(1) -0.00013 -0.57829 -0.20635 -0.19290 3 H(1) -0.00006 -0.25901 -0.09242 -0.08640 4 H(1) 0.00019 0.83266 0.29711 0.27774 5 C(13) -0.00239 -2.68425 -0.95781 -0.89537 6 C(13) 0.02462 27.67326 9.87451 9.23081 7 H(1) 0.00003 0.12587 0.04491 0.04199 8 H(1) 0.01163 51.98293 18.54880 17.33964 9 C(13) 0.08612 96.81191 34.54489 32.29298 10 H(1) -0.01298 -58.03932 -20.70987 -19.35983 11 C(13) 0.00173 1.94685 0.69469 0.64940 12 H(1) 0.01047 46.78029 16.69237 15.60422 13 H(1) 0.00240 10.72936 3.82850 3.57893 14 H(1) 0.00069 3.06763 1.09461 1.02325 15 C(13) -0.00189 -2.12012 -0.75651 -0.70720 16 H(1) -0.00002 -0.07797 -0.02782 -0.02601 17 H(1) -0.00020 -0.89058 -0.31778 -0.29707 18 H(1) -0.00009 -0.38270 -0.13656 -0.12766 19 O(17) 0.01800 -10.91354 -3.89422 -3.64036 20 O(17) 0.04846 -29.37834 -10.48292 -9.79956 21 O(17) 0.00754 -4.56881 -1.63027 -1.52399 22 H(1) -0.00040 -1.80292 -0.64332 -0.60139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001103 0.003244 -0.002140 2 Atom 0.000073 -0.000100 0.000026 3 Atom -0.002571 0.005193 -0.002622 4 Atom 0.002168 -0.000113 -0.002056 5 Atom 0.010242 -0.022751 0.012508 6 Atom -0.010007 -0.021472 0.031479 7 Atom -0.002501 -0.000421 0.002922 8 Atom -0.002729 -0.002743 0.005471 9 Atom -0.221151 -0.300226 0.521377 10 Atom 0.018492 -0.108432 0.089940 11 Atom -0.000889 0.006830 -0.005941 12 Atom -0.000929 0.000273 0.000656 13 Atom 0.005407 0.000440 -0.005847 14 Atom -0.006368 0.010441 -0.004074 15 Atom 0.001344 -0.002720 0.001376 16 Atom 0.001125 -0.001064 -0.000061 17 Atom 0.001419 -0.002003 0.000584 18 Atom 0.002998 -0.002280 -0.000717 19 Atom 0.228092 -0.179750 -0.048342 20 Atom 0.569090 -0.903397 0.334307 21 Atom -0.188513 -0.203134 0.391647 22 Atom -0.010385 0.021982 -0.011597 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005653 -0.002582 -0.003703 2 Atom 0.002664 -0.001639 -0.002131 3 Atom 0.005162 -0.000565 -0.004323 4 Atom 0.003932 -0.001540 -0.001618 5 Atom 0.000957 0.016250 0.000201 6 Atom -0.000700 -0.010012 0.007207 7 Atom -0.004353 -0.004069 0.006431 8 Atom 0.000060 -0.004699 -0.002891 9 Atom 0.003982 0.252790 0.027752 10 Atom 0.008088 0.150694 0.018011 11 Atom -0.015788 0.009269 -0.012232 12 Atom -0.004182 0.004814 -0.003427 13 Atom -0.009185 -0.000498 0.001623 14 Atom -0.002336 0.001742 -0.004162 15 Atom -0.000787 -0.002485 0.000898 16 Atom -0.002500 -0.002164 0.001933 17 Atom -0.000425 -0.002305 0.000317 18 Atom -0.000620 -0.002366 0.000184 19 Atom 0.177577 0.276761 0.063790 20 Atom 0.352360 1.441461 0.335294 21 Atom 0.028793 0.185890 0.139641 22 Atom -0.009020 0.002942 0.003951 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -0.669 -0.239 -0.223 0.8296 -0.5577 0.0269 1 C(13) Bbb -0.0040 -0.533 -0.190 -0.178 0.1895 0.3266 0.9260 Bcc 0.0090 1.203 0.429 0.401 0.5252 0.7631 -0.3766 Baa -0.0028 -1.483 -0.529 -0.495 -0.5802 0.7752 0.2497 2 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 0.5628 0.1600 0.8110 Bcc 0.0043 2.300 0.821 0.767 0.5887 0.6111 -0.5291 Baa -0.0061 -3.236 -1.155 -1.079 0.6719 -0.5132 -0.5341 3 H(1) Bbb -0.0032 -1.684 -0.601 -0.562 0.6287 0.0139 0.7775 Bcc 0.0092 4.919 1.755 1.641 0.3916 0.8582 -0.3319 Baa -0.0033 -1.749 -0.624 -0.583 -0.4136 0.7657 0.4927 4 H(1) Bbb -0.0025 -1.317 -0.470 -0.439 0.4976 -0.2631 0.8265 Bcc 0.0057 3.065 1.094 1.023 0.7625 0.5870 -0.2722 Baa -0.0228 -3.057 -1.091 -1.020 -0.0338 0.9994 0.0099 5 C(13) Bbb -0.0049 -0.657 -0.234 -0.219 0.7304 0.0315 -0.6823 Bcc 0.0277 3.714 1.325 1.239 0.6822 0.0159 0.7310 Baa -0.0225 -3.016 -1.076 -1.006 -0.0593 0.9879 -0.1430 6 C(13) Bbb -0.0122 -1.639 -0.585 -0.547 0.9740 0.0887 0.2085 Bcc 0.0347 4.655 1.661 1.553 -0.2187 0.1269 0.9675 Baa -0.0062 -3.285 -1.172 -1.096 0.6040 0.7525 -0.2623 7 H(1) Bbb -0.0044 -2.347 -0.838 -0.783 0.6822 -0.3180 0.6584 Bcc 0.0106 5.633 2.010 1.879 -0.4121 0.5767 0.7054 Baa -0.0055 -2.915 -1.040 -0.972 0.7640 0.4620 0.4505 8 H(1) Bbb -0.0028 -1.490 -0.532 -0.497 -0.5191 0.8547 0.0039 Bcc 0.0083 4.404 1.572 1.469 -0.3832 -0.2368 0.8928 Baa -0.3045 -40.867 -14.582 -13.632 0.5870 0.7829 -0.2060 9 C(13) Bbb -0.2956 -39.664 -14.153 -13.230 0.7542 -0.6213 -0.2123 Bcc 0.6001 80.530 28.735 26.862 0.2942 0.0307 0.9553 Baa -0.1117 -59.590 -21.263 -19.877 0.2801 0.9148 -0.2911 10 H(1) Bbb -0.0986 -52.582 -18.763 -17.540 0.7343 -0.3994 -0.5489 Bcc 0.2102 112.173 40.026 37.417 0.6184 0.0600 0.7836 Baa -0.0135 -1.809 -0.646 -0.604 0.4308 0.6871 0.5850 11 C(13) Bbb -0.0130 -1.745 -0.623 -0.582 0.7109 0.1409 -0.6890 Bcc 0.0265 3.554 1.268 1.186 -0.5559 0.7127 -0.4278 Baa -0.0053 -2.854 -1.019 -0.952 0.8199 0.3209 -0.4741 12 H(1) Bbb -0.0029 -1.573 -0.561 -0.525 0.0685 0.7672 0.6377 Bcc 0.0083 4.428 1.580 1.477 0.5684 -0.5554 0.6070 Baa -0.0073 -3.898 -1.391 -1.300 0.4593 0.6674 -0.5862 13 H(1) Bbb -0.0052 -2.794 -0.997 -0.932 0.4073 0.4282 0.8067 Bcc 0.0125 6.692 2.388 2.232 0.7894 -0.6092 -0.0752 Baa -0.0073 -3.899 -1.391 -1.300 0.8839 0.0067 -0.4677 14 H(1) Bbb -0.0046 -2.478 -0.884 -0.827 0.4441 0.3015 0.8437 Bcc 0.0120 6.377 2.275 2.127 -0.1467 0.9534 -0.2636 Baa -0.0029 -0.394 -0.140 -0.131 0.0929 0.9841 -0.1516 15 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.7155 0.0399 0.6975 Bcc 0.0041 0.544 0.194 0.181 -0.6924 0.1732 0.7004 Baa -0.0028 -1.517 -0.541 -0.506 0.3802 0.8714 -0.3099 16 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.6137 0.0129 0.7894 Bcc 0.0046 2.430 0.867 0.810 0.6919 -0.4903 -0.5299 Baa -0.0021 -1.097 -0.392 -0.366 0.1008 0.9944 -0.0315 17 H(1) Bbb -0.0013 -0.715 -0.255 -0.239 0.6370 -0.0402 0.7698 Bcc 0.0034 1.812 0.647 0.604 0.7642 -0.0977 -0.6375 Baa -0.0024 -1.262 -0.450 -0.421 0.1764 0.9736 0.1448 18 H(1) Bbb -0.0018 -0.985 -0.351 -0.328 0.4081 -0.2063 0.8893 Bcc 0.0042 2.247 0.802 0.749 0.8957 -0.0978 -0.4337 Baa -0.2648 19.163 6.838 6.392 -0.5114 0.7408 0.4355 19 O(17) Bbb -0.1884 13.634 4.865 4.548 -0.2413 -0.6102 0.7546 Bcc 0.4532 -32.797 -11.703 -10.940 0.8248 0.2808 0.4908 Baa -0.9988 72.275 25.789 24.108 -0.5299 -0.4858 0.6951 20 O(17) Bbb -0.9811 70.994 25.332 23.681 -0.4404 0.8581 0.2639 Bcc 1.9800 -143.269 -51.122 -47.789 0.7247 0.1663 0.6687 Baa -0.2504 18.117 6.464 6.043 0.7739 0.5341 -0.3403 21 O(17) Bbb -0.2255 16.315 5.822 5.442 -0.5719 0.8202 -0.0133 Bcc 0.4758 -34.432 -12.286 -11.485 0.2720 0.2049 0.9402 Baa -0.0161 -8.615 -3.074 -2.874 0.7094 0.2366 -0.6640 22 H(1) Bbb -0.0084 -4.505 -1.608 -1.503 0.6620 0.0998 0.7428 Bcc 0.0246 13.121 4.682 4.377 -0.2420 0.9665 0.0858 --------------------------------------------------------------------------------- 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 ----1739.4227 -3.9486 -0.0010 0.0006 0.0008 3.1221 Low frequencies --- 8.3818 64.8212 106.6878 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.8167225 18.5201279 23.2148117 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 -- -1739.4227 64.8119 106.6852 Red. masses -- 1.1328 2.8121 3.1294 Frc consts -- 2.0194 0.0070 0.0210 IR Inten -- 1291.4825 1.8312 1.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 -0.03 0.07 0.12 0.00 -0.08 2 1 0.00 0.01 0.00 0.37 -0.04 0.11 0.16 -0.07 -0.11 3 1 0.00 0.00 0.00 0.05 0.04 -0.11 0.15 0.08 -0.12 4 1 0.00 0.00 0.00 0.00 -0.11 0.28 0.13 -0.03 -0.09 5 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.16 -0.06 0.00 0.07 0.00 7 1 0.00 0.00 0.01 -0.05 0.22 -0.25 0.01 0.10 -0.11 8 1 -0.03 0.01 0.01 0.02 0.33 0.05 -0.02 0.15 0.06 9 6 -0.03 -0.01 -0.06 0.00 0.06 -0.01 -0.02 -0.06 0.01 10 1 0.69 0.04 0.72 0.01 0.16 -0.03 -0.05 -0.12 0.03 11 6 0.00 0.00 0.01 -0.16 -0.05 -0.06 -0.04 -0.03 0.22 12 1 0.00 0.00 0.00 -0.18 -0.15 -0.05 0.03 0.18 0.19 13 1 -0.01 0.00 0.00 -0.16 -0.11 -0.05 -0.09 -0.22 0.20 14 1 0.00 0.00 0.00 -0.26 0.03 -0.12 -0.07 -0.03 0.47 15 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.04 -0.11 0.04 16 1 0.00 0.00 0.00 -0.11 -0.06 -0.01 -0.12 -0.10 0.13 17 1 0.00 0.00 0.00 -0.01 -0.07 0.00 -0.03 -0.20 0.02 18 1 0.00 0.00 0.00 -0.02 -0.14 0.00 -0.02 -0.14 0.02 19 8 0.02 -0.01 -0.02 -0.08 -0.05 -0.04 0.00 0.10 0.04 20 8 -0.06 0.01 -0.01 0.00 0.04 -0.02 -0.03 0.12 -0.02 21 8 0.01 0.01 0.01 0.15 -0.05 0.11 0.00 -0.08 -0.18 22 1 0.01 0.00 -0.03 0.27 0.04 0.20 0.01 -0.11 -0.38 4 5 6 A A A Frequencies -- 206.8561 208.3171 234.2965 Red. masses -- 1.0832 1.0691 1.4931 Frc consts -- 0.0273 0.0273 0.0483 IR Inten -- 0.2001 0.5690 0.1894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.07 -0.02 -0.04 2 1 0.33 -0.07 0.03 0.23 -0.05 0.03 0.19 -0.09 -0.04 3 1 -0.17 0.05 -0.31 -0.11 0.04 -0.19 -0.20 0.01 -0.30 4 1 -0.22 0.01 0.32 -0.14 0.00 0.22 -0.22 0.03 0.19 5 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.03 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.02 -0.01 -0.03 -0.05 7 1 0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.03 -0.03 -0.05 8 1 0.01 -0.02 -0.02 0.00 -0.03 0.01 -0.01 -0.03 -0.05 9 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 10 1 0.01 -0.01 -0.01 0.01 0.00 0.02 0.01 0.02 -0.03 11 6 0.01 0.01 0.05 0.01 0.00 -0.03 0.01 0.02 0.07 12 1 -0.30 -0.12 0.19 0.38 0.18 -0.20 0.10 0.16 0.03 13 1 0.24 0.16 0.27 -0.27 -0.21 -0.30 -0.06 -0.11 0.02 14 1 0.08 -0.02 -0.28 -0.08 0.04 0.39 -0.03 0.03 0.26 15 6 0.02 0.01 0.01 -0.01 0.02 -0.03 0.09 0.03 0.07 16 1 0.15 0.00 0.25 0.11 0.01 0.19 0.00 0.03 -0.26 17 1 -0.13 -0.19 -0.06 -0.21 -0.17 -0.11 0.42 0.30 0.19 18 1 0.05 0.23 -0.14 0.05 0.21 -0.23 -0.05 -0.18 0.41 19 8 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.04 20 8 0.01 0.01 -0.01 0.02 0.00 0.00 0.02 0.03 -0.03 21 8 -0.02 0.01 -0.02 -0.02 0.01 0.01 0.00 0.02 0.04 22 1 -0.04 0.00 -0.02 -0.02 0.00 -0.04 0.00 0.01 0.01 7 8 9 A A A Frequencies -- 256.2574 283.2117 319.9395 Red. masses -- 1.8803 3.6560 2.6689 Frc consts -- 0.0727 0.1728 0.1610 IR Inten -- 1.7934 1.0530 2.4338 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.09 -0.04 -0.05 0.17 -0.03 0.07 -0.07 2 1 0.39 -0.01 0.13 -0.24 0.14 0.22 0.26 -0.05 -0.08 3 1 0.04 0.07 -0.10 0.07 -0.14 0.45 -0.13 0.16 -0.35 4 1 -0.03 -0.13 0.31 0.08 -0.17 0.02 -0.18 0.09 0.16 5 6 0.01 0.00 0.03 -0.04 -0.03 -0.02 -0.05 0.06 0.01 6 6 -0.01 -0.04 0.07 0.00 -0.05 -0.07 0.00 0.03 -0.01 7 1 0.02 -0.05 0.13 0.04 -0.05 -0.08 0.04 0.05 -0.06 8 1 -0.04 -0.09 0.04 -0.02 -0.04 -0.06 -0.02 0.07 0.02 9 6 -0.04 -0.05 0.03 0.05 -0.07 -0.03 0.05 -0.03 0.01 10 1 0.00 -0.04 0.05 -0.04 0.03 -0.05 -0.04 -0.05 -0.01 11 6 -0.01 -0.04 -0.06 0.19 0.02 0.06 0.19 0.04 -0.01 12 1 -0.02 -0.15 -0.05 0.20 0.20 0.05 0.22 0.11 -0.03 13 1 0.01 0.06 -0.06 0.20 0.08 0.07 0.19 0.19 -0.04 14 1 0.02 -0.06 -0.17 0.33 -0.10 0.15 0.33 -0.07 -0.01 15 6 -0.04 0.04 -0.11 -0.03 0.05 -0.07 -0.15 -0.04 -0.04 16 1 -0.17 0.05 -0.50 0.07 0.03 -0.03 -0.35 -0.01 -0.17 17 1 0.07 0.40 0.00 -0.18 0.02 -0.10 -0.10 0.07 0.00 18 1 -0.05 -0.25 0.04 0.01 0.15 -0.19 -0.11 -0.27 -0.01 19 8 0.05 0.03 0.03 -0.17 -0.05 -0.03 -0.01 0.07 0.02 20 8 0.04 0.08 -0.01 -0.02 0.23 -0.09 -0.11 -0.11 0.07 21 8 -0.09 -0.02 -0.04 0.06 -0.08 0.06 0.10 -0.07 0.03 22 1 -0.13 -0.05 -0.06 0.10 -0.07 -0.01 0.16 -0.02 0.15 10 11 12 A A A Frequencies -- 320.9246 377.7177 385.4963 Red. masses -- 2.9674 2.2086 1.6116 Frc consts -- 0.1801 0.1857 0.1411 IR Inten -- 7.5837 10.3203 43.6671 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 -0.02 -0.02 0.07 0.06 0.06 -0.03 -0.10 2 1 0.30 0.03 -0.02 -0.02 0.18 0.11 0.05 -0.19 -0.17 3 1 0.35 0.19 0.01 -0.04 0.00 0.12 0.12 0.11 -0.14 4 1 0.29 -0.16 -0.05 -0.04 0.01 0.10 0.11 -0.02 -0.18 5 6 0.01 0.07 -0.04 -0.02 0.06 -0.05 -0.03 -0.02 0.03 6 6 -0.02 -0.01 -0.03 -0.05 0.08 -0.04 -0.02 0.02 0.03 7 1 0.06 -0.02 0.01 0.01 0.13 -0.24 -0.01 0.03 -0.02 8 1 -0.08 -0.05 -0.05 -0.15 0.24 0.07 -0.04 0.06 0.06 9 6 -0.05 -0.07 -0.01 -0.03 -0.07 0.05 0.00 0.00 0.06 10 1 -0.09 -0.08 -0.09 0.05 -0.08 0.07 -0.03 0.02 0.07 11 6 0.03 -0.02 0.03 0.07 -0.04 -0.06 0.02 0.00 -0.03 12 1 0.06 0.10 0.02 0.14 -0.12 -0.09 0.03 -0.08 -0.03 13 1 0.03 0.00 0.02 0.03 0.13 -0.13 0.02 0.11 -0.05 14 1 0.11 -0.08 0.11 0.16 -0.10 -0.13 0.05 -0.02 -0.11 15 6 0.08 0.09 0.05 -0.02 -0.07 0.11 0.02 0.09 -0.01 16 1 0.20 0.08 0.16 -0.13 -0.05 0.27 0.17 0.07 -0.07 17 1 0.08 0.00 0.02 0.16 -0.24 0.08 -0.04 0.17 0.01 18 1 0.04 0.25 0.04 -0.07 -0.10 0.22 0.00 0.19 -0.02 19 8 -0.04 0.04 -0.06 0.05 0.02 -0.09 -0.08 -0.07 0.01 20 8 -0.13 -0.09 -0.07 0.10 -0.01 -0.01 -0.01 0.00 0.06 21 8 -0.11 -0.03 0.11 -0.10 -0.02 0.06 0.02 -0.01 0.03 22 1 -0.18 -0.01 0.47 -0.10 -0.13 -0.50 0.12 -0.10 -0.78 13 14 15 A A A Frequencies -- 408.8131 435.3103 490.4821 Red. masses -- 1.6910 2.6607 3.3614 Frc consts -- 0.1665 0.2971 0.4764 IR Inten -- 36.7385 12.3148 4.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.06 -0.05 -0.09 0.00 0.00 -0.10 0.03 2 1 0.08 0.14 0.11 -0.09 -0.09 0.00 0.05 -0.01 0.08 3 1 0.01 -0.01 0.09 -0.11 -0.17 -0.02 0.03 -0.10 0.08 4 1 0.00 -0.05 0.13 -0.08 0.02 0.01 -0.01 -0.22 0.08 5 6 0.01 0.04 -0.02 0.05 -0.10 0.05 -0.05 -0.06 -0.03 6 6 0.03 -0.09 -0.02 0.03 0.08 -0.10 -0.14 -0.01 0.06 7 1 0.09 -0.18 0.26 -0.02 0.20 -0.53 -0.22 -0.02 0.10 8 1 0.06 -0.35 -0.19 0.15 0.46 0.15 -0.08 -0.07 0.02 9 6 0.03 0.03 -0.06 0.00 -0.04 -0.08 -0.17 0.06 0.00 10 1 -0.04 0.03 -0.15 -0.04 -0.06 -0.18 -0.05 0.01 -0.05 11 6 -0.05 0.01 0.03 0.02 -0.01 0.00 -0.04 0.21 -0.03 12 1 -0.13 0.06 0.06 -0.02 0.05 0.02 0.00 0.36 -0.05 13 1 0.00 -0.12 0.10 0.05 -0.04 0.04 -0.02 0.46 -0.05 14 1 -0.12 0.06 0.07 0.03 -0.03 0.03 0.20 0.02 -0.01 15 6 -0.03 -0.04 -0.01 0.06 0.00 -0.07 0.05 0.02 0.04 16 1 -0.12 -0.03 0.01 0.15 -0.02 -0.19 0.20 0.00 0.08 17 1 0.00 -0.07 -0.02 -0.08 0.12 -0.05 0.13 0.00 0.04 18 1 -0.01 -0.12 -0.02 0.10 0.02 -0.16 -0.05 0.18 0.14 19 8 0.02 0.06 -0.01 0.11 0.08 0.14 0.14 0.06 0.02 20 8 -0.07 -0.04 -0.04 -0.10 0.00 -0.03 0.01 -0.02 -0.08 21 8 0.04 0.04 0.09 -0.08 0.02 0.11 0.09 -0.17 -0.01 22 1 0.13 -0.05 -0.68 -0.11 -0.06 -0.22 0.38 0.00 -0.06 16 17 18 A A A Frequencies -- 523.4256 561.3994 622.0921 Red. masses -- 4.0079 3.5074 4.6527 Frc consts -- 0.6470 0.6513 1.0609 IR Inten -- 9.0004 0.9474 9.8308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.02 -0.02 -0.07 0.02 0.02 0.12 0.00 2 1 -0.17 -0.01 -0.09 0.01 0.24 0.15 -0.02 0.20 0.02 3 1 -0.22 -0.01 -0.15 -0.11 -0.30 0.12 -0.10 -0.04 -0.01 4 1 -0.10 0.52 -0.04 -0.11 -0.17 0.17 -0.05 0.27 0.06 5 6 0.18 0.03 0.08 0.04 -0.03 -0.18 0.12 0.04 -0.04 6 6 0.08 0.08 0.22 -0.04 0.02 0.05 0.03 -0.02 -0.09 7 1 0.11 0.08 0.24 -0.16 0.02 0.04 0.11 -0.05 0.00 8 1 0.04 0.03 0.19 -0.27 0.01 0.05 0.03 -0.10 -0.15 9 6 -0.07 0.01 0.09 0.05 0.03 0.22 -0.13 -0.04 -0.13 10 1 -0.14 -0.06 -0.02 -0.10 -0.05 0.21 0.04 0.13 0.07 11 6 0.00 0.05 0.00 0.03 -0.05 0.02 -0.07 0.12 -0.03 12 1 0.04 0.02 -0.01 0.17 -0.35 -0.04 -0.14 0.44 -0.01 13 1 -0.02 0.21 -0.04 -0.09 0.04 -0.13 0.02 0.20 0.06 14 1 0.09 -0.02 -0.05 -0.06 0.02 -0.13 0.13 -0.04 0.09 15 6 0.09 -0.09 -0.06 0.17 -0.08 -0.11 0.17 -0.11 -0.12 16 1 -0.09 -0.07 -0.07 0.24 -0.09 -0.08 0.07 -0.09 -0.14 17 1 0.01 -0.10 -0.07 0.25 -0.11 -0.11 0.12 -0.11 -0.13 18 1 0.19 -0.26 -0.17 0.11 0.01 -0.04 0.25 -0.22 -0.20 19 8 -0.05 -0.12 -0.02 -0.07 0.14 -0.04 -0.11 -0.01 0.01 20 8 -0.09 0.00 -0.24 -0.14 -0.01 0.07 0.06 0.03 0.29 21 8 -0.03 -0.06 0.04 0.05 0.05 -0.05 -0.09 -0.14 0.02 22 1 0.04 -0.04 -0.10 0.00 0.03 -0.02 0.02 -0.08 -0.01 19 20 21 A A A Frequencies -- 803.1685 874.3889 887.2886 Red. masses -- 4.1101 2.5990 1.7874 Frc consts -- 1.5621 1.1708 0.8291 IR Inten -- 0.7225 1.5933 0.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.27 0.02 -0.01 -0.02 0.01 -0.01 0.08 -0.02 2 1 0.10 0.23 0.01 -0.03 -0.08 -0.02 0.10 0.22 0.05 3 1 0.13 0.43 0.02 -0.03 -0.02 -0.03 0.09 0.14 0.09 4 1 0.09 0.19 -0.02 -0.02 0.04 0.00 0.00 -0.16 0.03 5 6 -0.04 -0.04 -0.01 -0.03 0.02 0.00 -0.05 -0.04 -0.01 6 6 -0.22 -0.11 -0.15 -0.15 0.17 0.11 0.02 -0.12 0.17 7 1 -0.37 -0.09 -0.26 -0.12 0.07 0.46 -0.04 0.04 -0.40 8 1 -0.29 -0.01 -0.08 -0.09 -0.17 -0.12 0.05 0.37 0.50 9 6 0.01 0.02 0.05 -0.05 0.02 -0.15 0.00 -0.02 -0.05 10 1 0.03 -0.04 -0.06 -0.03 0.14 -0.16 -0.04 0.13 -0.03 11 6 0.02 -0.02 0.02 0.08 -0.18 -0.03 0.00 0.00 -0.05 12 1 0.11 -0.20 -0.01 -0.07 0.19 0.03 -0.20 0.25 0.04 13 1 -0.05 0.00 -0.07 0.25 -0.26 0.17 0.15 -0.20 0.14 14 1 -0.04 0.03 -0.06 0.25 -0.32 0.17 -0.02 0.01 0.12 15 6 0.07 -0.05 -0.04 0.05 -0.04 -0.05 0.01 -0.03 -0.02 16 1 0.11 -0.06 -0.03 0.16 -0.05 0.02 0.12 -0.05 -0.02 17 1 0.13 -0.09 -0.05 0.23 -0.09 -0.05 0.07 0.00 -0.01 18 1 0.04 -0.03 -0.01 -0.06 0.07 0.09 -0.06 0.06 0.06 19 8 0.07 -0.15 0.20 0.01 -0.01 0.02 -0.03 0.03 -0.05 20 8 -0.04 0.03 -0.05 0.01 0.00 0.02 0.01 -0.01 0.00 21 8 0.06 0.05 -0.03 0.03 0.06 0.01 0.03 0.03 0.00 22 1 0.09 0.07 0.01 0.05 0.07 -0.02 0.02 0.03 -0.02 22 23 24 A A A Frequencies -- 901.3875 953.0288 977.7912 Red. masses -- 2.5336 1.4135 1.7617 Frc consts -- 1.2129 0.7564 0.9924 IR Inten -- 9.9276 0.5027 0.7054 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.09 -0.04 0.07 -0.05 0.08 0.02 2 1 -0.10 -0.25 -0.06 0.05 -0.47 -0.09 0.07 0.01 0.00 3 1 -0.02 0.09 -0.08 0.18 0.48 -0.05 0.13 0.34 0.04 4 1 0.05 0.29 -0.05 0.11 -0.25 -0.19 0.04 -0.13 -0.05 5 6 0.03 -0.05 0.18 -0.05 0.06 0.04 -0.13 -0.07 0.03 6 6 -0.14 -0.05 -0.04 0.00 -0.02 0.00 0.08 0.08 0.00 7 1 -0.19 -0.05 -0.06 0.04 0.00 -0.05 0.06 0.02 0.21 8 1 -0.12 -0.01 -0.02 -0.01 0.04 0.03 0.40 -0.09 -0.13 9 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 0.02 -0.01 10 1 0.03 0.05 0.01 -0.01 0.00 0.00 0.00 -0.10 0.02 11 6 0.02 -0.03 0.01 0.00 0.01 0.00 0.02 0.02 0.04 12 1 0.04 -0.06 0.00 0.00 -0.01 0.00 0.11 -0.21 0.00 13 1 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.03 -0.08 14 1 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.08 0.11 -0.10 15 6 0.06 -0.07 0.08 0.09 0.02 -0.06 0.00 -0.11 -0.04 16 1 0.17 -0.09 -0.30 -0.27 0.08 0.15 0.49 -0.19 -0.17 17 1 -0.45 0.30 0.13 0.21 -0.28 -0.14 0.10 0.10 0.03 18 1 0.29 -0.08 -0.31 0.16 -0.28 -0.04 -0.16 0.26 0.09 19 8 -0.04 0.13 -0.14 0.01 0.01 -0.02 0.00 0.02 -0.03 20 8 0.04 -0.04 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 21 8 0.03 0.02 -0.02 0.00 0.00 0.00 -0.04 -0.05 0.01 22 1 0.05 0.05 0.01 0.00 0.00 0.00 -0.03 -0.04 0.01 25 26 27 A A A Frequencies -- 993.6494 1031.7681 1076.7927 Red. masses -- 1.6667 1.4428 1.6579 Frc consts -- 0.9696 0.9050 1.1326 IR Inten -- 15.9596 12.5467 20.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.07 -0.01 0.10 -0.03 0.00 0.01 2 1 -0.07 -0.09 -0.03 -0.20 -0.36 -0.09 0.01 -0.08 -0.01 3 1 -0.07 -0.10 -0.06 -0.13 -0.04 -0.19 0.04 0.12 -0.01 4 1 0.01 0.16 -0.01 0.06 0.53 -0.06 0.02 -0.08 -0.04 5 6 0.02 0.02 0.00 0.00 -0.01 0.01 -0.03 0.03 -0.03 6 6 -0.09 0.02 0.04 0.01 -0.05 -0.01 0.01 0.06 -0.03 7 1 -0.03 0.02 0.05 0.13 -0.02 -0.11 0.18 0.02 0.13 8 1 -0.21 0.01 0.03 -0.07 0.03 0.04 -0.40 -0.07 -0.10 9 6 0.09 0.01 -0.04 0.00 -0.04 0.02 0.09 -0.08 0.09 10 1 0.03 -0.05 0.02 -0.05 0.00 -0.02 0.05 -0.04 0.14 11 6 0.10 0.10 -0.04 -0.04 0.01 0.00 -0.06 0.04 -0.11 12 1 -0.17 -0.17 0.09 0.00 0.09 -0.02 -0.28 0.47 -0.01 13 1 0.10 -0.50 0.05 -0.03 0.13 -0.01 0.15 -0.02 0.15 14 1 -0.46 0.52 -0.05 0.06 -0.07 0.02 0.01 -0.02 0.18 15 6 0.00 0.01 -0.02 -0.06 -0.01 -0.07 0.01 -0.05 0.03 16 1 0.01 0.01 0.04 0.18 -0.04 0.11 0.17 -0.08 -0.16 17 1 0.09 -0.04 -0.02 0.31 -0.08 -0.05 -0.12 0.13 0.06 18 1 -0.05 0.03 0.06 -0.31 0.22 0.27 0.03 0.07 -0.08 19 8 0.00 0.00 0.00 0.03 0.01 -0.04 -0.01 0.00 0.06 20 8 0.00 0.00 0.00 -0.03 0.02 0.03 0.02 -0.02 -0.04 21 8 -0.05 -0.09 0.01 0.03 0.03 0.00 0.03 0.01 0.00 22 1 0.01 -0.05 0.00 -0.06 -0.02 0.01 -0.35 -0.21 0.00 28 29 30 A A A Frequencies -- 1082.0900 1125.8273 1151.6133 Red. masses -- 6.4285 2.2866 1.4263 Frc consts -- 4.4349 1.7076 1.1145 IR Inten -- 11.1464 51.0999 12.7803 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.00 0.02 0.05 -0.02 -0.03 0.00 2 1 -0.08 -0.07 -0.01 -0.04 -0.15 -0.03 0.00 -0.08 -0.02 3 1 -0.08 -0.12 -0.07 0.01 0.15 -0.08 0.00 0.00 0.00 4 1 0.00 0.18 0.01 0.05 0.13 -0.07 0.00 -0.09 -0.01 5 6 0.00 0.04 -0.02 0.01 -0.04 -0.06 -0.02 0.09 -0.02 6 6 -0.02 -0.04 -0.01 0.10 -0.02 -0.08 0.04 -0.02 0.00 7 1 0.05 -0.01 -0.10 -0.09 -0.03 -0.08 0.57 0.03 -0.10 8 1 0.18 0.04 0.03 0.17 -0.03 -0.09 -0.43 0.02 0.05 9 6 -0.03 0.01 -0.05 -0.09 0.16 0.16 -0.11 -0.04 -0.03 10 1 0.35 -0.05 0.25 0.01 0.20 0.18 -0.06 -0.08 -0.05 11 6 0.00 -0.01 0.05 0.07 -0.09 -0.08 0.03 0.01 0.03 12 1 0.13 -0.14 -0.02 -0.22 0.19 0.05 0.03 -0.18 0.03 13 1 -0.11 0.11 -0.10 0.29 -0.35 0.21 -0.05 -0.07 -0.05 14 1 0.00 0.00 -0.10 0.03 -0.09 0.23 -0.07 0.09 -0.06 15 6 -0.01 0.01 -0.10 -0.03 0.01 0.01 0.00 -0.06 0.02 16 1 0.05 0.01 0.12 -0.02 0.01 -0.01 0.20 -0.09 -0.15 17 1 0.36 -0.17 -0.12 -0.06 0.03 0.02 -0.08 0.13 0.06 18 1 -0.15 0.05 0.15 -0.03 0.04 0.01 0.02 0.08 -0.07 19 8 -0.30 0.20 0.27 0.00 0.01 0.01 0.01 -0.02 0.02 20 8 0.26 -0.20 -0.19 0.00 -0.01 -0.01 0.01 0.01 0.00 21 8 0.00 0.01 0.00 -0.08 -0.05 -0.02 0.01 0.05 0.00 22 1 0.09 0.06 0.00 0.46 0.27 -0.03 0.40 0.29 0.02 31 32 33 A A A Frequencies -- 1206.2339 1232.1503 1248.1848 Red. masses -- 1.6072 1.6549 1.8063 Frc consts -- 1.3778 1.4803 1.6580 IR Inten -- 55.4774 25.7891 17.1078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.01 -0.02 -0.08 -0.08 0.01 -0.03 2 1 0.03 -0.21 -0.03 0.04 0.21 0.04 0.20 -0.01 0.01 3 1 0.05 0.23 -0.05 0.03 -0.15 0.13 0.11 0.11 0.15 4 1 0.07 -0.05 -0.12 -0.10 -0.16 0.12 0.00 -0.32 -0.04 5 6 0.09 0.01 -0.12 0.00 0.05 0.18 0.20 0.00 0.10 6 6 0.03 -0.01 0.05 -0.03 -0.02 -0.06 0.00 -0.01 -0.03 7 1 -0.19 0.02 -0.04 0.31 -0.02 0.00 -0.29 -0.02 -0.02 8 1 -0.34 0.02 0.08 -0.09 0.02 -0.03 -0.33 -0.04 -0.04 9 6 0.06 0.05 -0.06 0.01 0.02 0.08 0.03 0.02 -0.02 10 1 0.18 0.62 -0.22 0.17 0.73 -0.16 -0.12 -0.49 0.13 11 6 -0.01 -0.02 0.06 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.17 -0.10 -0.03 0.00 0.00 0.00 -0.01 0.08 -0.02 13 1 -0.10 0.15 -0.06 0.03 -0.01 0.03 0.02 0.03 0.02 14 1 0.07 -0.06 -0.09 0.01 -0.01 0.04 0.04 -0.05 0.02 15 6 -0.04 -0.02 0.04 -0.01 -0.01 -0.06 -0.08 -0.02 -0.05 16 1 0.05 -0.03 -0.07 0.13 -0.03 0.10 0.13 -0.03 0.15 17 1 -0.13 0.15 0.08 0.23 -0.06 -0.05 0.15 0.08 0.01 18 1 -0.06 0.14 -0.01 -0.09 0.00 0.09 -0.25 0.18 0.19 19 8 0.00 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 -0.02 20 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.01 21 8 -0.04 -0.05 0.00 -0.02 -0.03 -0.02 -0.02 0.00 0.01 22 1 -0.11 -0.10 -0.03 -0.06 -0.05 0.00 0.20 0.13 0.01 34 35 36 A A A Frequencies -- 1283.7043 1292.4910 1352.0604 Red. masses -- 3.2388 1.9171 1.6685 Frc consts -- 3.1446 1.8869 1.7971 IR Inten -- 111.1903 3.2820 92.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.01 -0.04 -0.03 0.02 -0.03 0.00 0.01 2 1 -0.14 -0.08 -0.04 0.07 -0.17 -0.03 0.12 0.10 0.07 3 1 -0.12 -0.27 -0.04 -0.01 0.02 0.00 0.08 0.19 -0.01 4 1 -0.04 -0.01 0.08 0.05 -0.16 -0.09 0.04 0.09 -0.11 5 6 -0.11 0.24 0.02 0.13 0.15 -0.06 0.07 -0.11 -0.05 6 6 -0.06 -0.08 0.02 -0.11 -0.04 -0.01 -0.15 0.02 0.02 7 1 -0.02 -0.02 -0.13 -0.01 -0.02 -0.06 0.74 0.02 0.09 8 1 0.16 0.15 0.16 0.77 0.06 0.00 0.27 0.07 0.04 9 6 0.21 0.19 -0.03 -0.08 -0.04 0.05 0.11 -0.01 0.01 10 1 -0.01 -0.38 0.15 0.04 0.06 0.00 0.07 -0.02 0.01 11 6 -0.08 -0.06 0.00 0.03 0.02 -0.02 -0.04 -0.01 0.00 12 1 0.19 0.18 -0.12 -0.08 -0.05 0.04 0.07 0.11 -0.05 13 1 0.06 0.23 0.10 0.03 -0.12 0.00 0.03 0.14 0.05 14 1 0.18 -0.24 0.00 -0.07 0.08 0.04 0.00 -0.04 -0.01 15 6 0.02 -0.06 0.01 -0.04 -0.05 0.02 0.00 0.02 0.01 16 1 0.22 -0.10 -0.18 0.15 -0.07 -0.07 -0.11 0.04 0.07 17 1 0.08 0.04 0.04 0.03 0.18 0.09 -0.11 0.02 0.00 18 1 0.12 0.03 -0.18 -0.05 0.18 -0.06 -0.04 -0.02 0.08 19 8 0.02 -0.05 0.01 0.00 -0.03 0.01 -0.01 0.01 0.00 20 8 -0.01 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 21 8 -0.09 -0.07 0.00 0.05 0.02 0.00 -0.04 0.00 -0.01 22 1 0.17 0.08 0.00 -0.25 -0.15 0.00 0.27 0.19 0.03 37 38 39 A A A Frequencies -- 1386.1763 1411.9896 1425.9792 Red. masses -- 1.3279 1.3641 1.2459 Frc consts -- 1.5034 1.6024 1.4926 IR Inten -- 21.5550 22.5297 11.3973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.11 0.01 -0.03 -0.10 0.00 2 1 0.06 0.08 0.05 0.01 -0.39 -0.19 0.11 0.37 0.21 3 1 0.08 0.10 0.03 -0.18 -0.30 0.12 0.16 0.30 -0.10 4 1 -0.02 0.12 -0.02 0.05 -0.34 0.06 0.00 0.35 -0.15 5 6 0.01 -0.02 0.00 0.03 -0.07 -0.02 0.02 0.01 0.00 6 6 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 7 1 0.31 -0.01 0.00 0.17 0.01 0.03 -0.10 -0.02 0.04 8 1 -0.14 0.07 0.06 -0.01 0.01 0.01 -0.02 0.04 0.03 9 6 -0.05 0.13 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 10 1 -0.08 -0.19 0.07 -0.01 -0.01 0.01 -0.01 0.00 -0.01 11 6 -0.02 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.14 -0.38 -0.06 0.05 -0.04 -0.02 -0.03 0.01 0.02 13 1 0.09 -0.35 0.17 0.03 -0.05 0.04 -0.02 0.01 -0.03 14 1 0.32 -0.23 0.09 0.05 -0.04 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 -0.01 -0.08 0.07 0.05 -0.08 0.04 0.05 16 1 -0.03 0.01 0.04 0.31 -0.01 -0.23 0.31 -0.03 -0.22 17 1 -0.05 0.03 0.00 0.28 -0.33 -0.04 0.36 -0.25 0.00 18 1 -0.03 0.00 0.05 0.16 -0.24 -0.22 0.18 -0.16 -0.31 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.41 -0.29 0.00 -0.04 -0.03 0.00 0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1430.7785 1472.6558 1480.6031 Red. masses -- 1.5455 1.0796 1.0546 Frc consts -- 1.8641 1.3795 1.3622 IR Inten -- 16.8470 1.9648 4.3455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 2 1 0.07 0.02 0.02 0.21 -0.07 0.00 -0.42 0.08 -0.03 3 1 -0.01 -0.01 0.00 -0.03 -0.13 0.11 0.00 0.18 -0.23 4 1 0.04 0.00 -0.06 0.05 0.08 -0.11 -0.06 -0.21 0.19 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.02 -0.02 -0.01 6 6 0.00 -0.03 -0.02 0.01 -0.02 -0.06 0.00 0.00 -0.01 7 1 0.24 -0.05 0.09 -0.11 -0.19 0.54 0.04 -0.03 0.10 8 1 -0.10 0.15 0.11 -0.02 0.47 0.29 -0.03 0.09 0.06 9 6 -0.06 0.13 -0.02 0.00 -0.02 0.00 0.00 0.01 -0.02 10 1 -0.09 -0.14 0.06 0.08 0.00 -0.08 0.04 -0.05 -0.05 11 6 0.09 -0.13 0.04 0.00 0.01 -0.02 0.02 -0.01 -0.03 12 1 -0.16 0.43 0.12 -0.09 -0.17 0.03 -0.16 -0.30 0.07 13 1 -0.14 0.31 -0.27 0.00 0.09 -0.02 0.05 0.33 -0.03 14 1 -0.36 0.24 -0.19 0.02 -0.02 0.22 -0.09 0.03 0.48 15 6 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 16 1 0.02 0.00 0.02 0.00 0.00 -0.17 0.01 0.00 0.20 17 1 -0.04 -0.01 -0.01 -0.17 -0.17 -0.07 0.15 0.20 0.07 18 1 -0.02 -0.04 0.04 -0.08 0.03 0.16 0.08 -0.04 -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 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.33 -0.23 -0.01 0.08 0.05 -0.01 -0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 1488.6350 1493.8660 1498.4266 Red. masses -- 1.0653 1.0515 1.0582 Frc consts -- 1.3909 1.3826 1.3998 IR Inten -- 0.4184 0.2983 3.1594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.02 0.00 2 1 0.22 -0.06 0.00 0.15 0.14 0.10 0.44 -0.11 0.01 3 1 0.06 -0.07 0.18 -0.22 -0.12 -0.21 -0.05 -0.24 0.22 4 1 -0.01 0.15 -0.05 0.21 -0.08 -0.31 0.10 0.19 -0.23 5 6 0.00 0.01 0.01 -0.01 0.01 0.00 -0.04 -0.02 -0.01 6 6 -0.01 0.01 0.04 0.01 0.00 0.00 0.01 0.00 0.01 7 1 0.04 0.12 -0.35 -0.05 0.01 -0.02 0.01 0.01 -0.01 8 1 0.01 -0.29 -0.17 -0.02 -0.02 -0.02 -0.02 -0.02 0.00 9 6 0.01 0.02 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 10 1 0.00 -0.01 0.00 0.02 0.01 -0.03 -0.01 0.03 0.01 11 6 0.02 -0.02 -0.03 -0.02 -0.02 -0.01 0.01 0.00 -0.01 12 1 -0.15 -0.25 0.06 0.36 -0.04 -0.17 -0.15 -0.08 0.07 13 1 0.05 0.34 -0.03 0.31 0.15 0.32 -0.07 0.05 -0.10 14 1 -0.11 0.04 0.44 -0.23 0.15 0.06 0.05 -0.04 0.12 15 6 0.02 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.03 -0.01 16 1 0.00 0.00 -0.27 0.24 -0.02 0.21 -0.12 0.01 0.35 17 1 -0.16 -0.26 -0.09 -0.14 0.10 0.00 0.30 0.38 0.14 18 1 -0.09 0.05 0.16 0.00 -0.30 0.11 0.15 0.04 -0.32 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 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 -0.03 0.01 -0.03 -0.02 0.00 0.02 0.01 0.00 46 47 48 A A A Frequencies -- 1501.1746 1524.2505 1598.6643 Red. masses -- 1.0539 1.0568 1.0639 Frc consts -- 1.3993 1.4466 1.6019 IR Inten -- 4.2416 8.8252 13.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 0.00 0.00 2 1 0.00 0.08 0.04 -0.01 -0.24 -0.12 0.02 0.01 0.01 3 1 -0.12 -0.03 -0.16 0.33 0.10 0.42 -0.01 -0.01 0.00 4 1 0.10 -0.08 -0.12 -0.28 0.27 0.34 0.01 0.00 -0.01 5 6 0.00 0.02 -0.01 0.00 0.01 -0.04 -0.01 0.00 0.00 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 7 1 -0.01 0.03 -0.07 -0.05 -0.01 0.04 0.01 0.03 -0.06 8 1 0.03 -0.06 -0.03 0.04 0.04 0.02 -0.02 -0.05 -0.01 9 6 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.05 10 1 -0.01 0.01 0.02 0.02 -0.01 -0.03 0.70 -0.35 -0.61 11 6 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 12 1 -0.36 -0.03 0.17 0.10 0.03 -0.05 -0.03 0.07 0.01 13 1 -0.29 -0.13 -0.30 0.08 0.05 0.08 -0.01 -0.05 -0.02 14 1 0.25 -0.17 0.02 -0.09 0.06 -0.02 0.02 -0.02 -0.04 15 6 0.00 0.02 -0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 16 1 0.36 -0.03 0.19 0.29 -0.03 0.24 -0.01 0.00 0.00 17 1 -0.26 0.05 -0.03 -0.13 0.14 0.02 0.02 0.00 0.00 18 1 -0.03 -0.42 0.22 0.03 -0.36 0.08 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 3041.1590 3044.3181 3056.9808 Red. masses -- 1.0467 1.0557 1.0352 Frc consts -- 5.7038 5.7648 5.6999 IR Inten -- 12.6073 23.3731 14.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.00 -0.01 0.02 0.01 0.03 -0.07 0.02 0.07 -0.17 3 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.08 0.05 0.05 4 1 -0.01 0.00 -0.01 0.04 0.01 0.03 0.13 0.02 0.09 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 0.03 0.00 -0.01 -0.06 0.00 0.00 0.00 7 1 0.01 -0.27 -0.07 -0.02 0.48 0.13 0.00 0.03 0.01 8 1 -0.02 0.23 -0.32 0.03 -0.40 0.57 0.00 -0.03 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.03 0.02 -0.03 -0.02 0.01 -0.02 0.00 0.00 0.00 12 1 0.29 0.03 0.66 0.16 0.01 0.37 0.00 0.00 0.00 13 1 0.25 -0.03 -0.25 0.14 -0.02 -0.14 0.00 0.00 0.00 14 1 -0.21 -0.26 -0.03 -0.11 -0.14 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 16 1 0.00 0.02 0.00 -0.01 -0.05 0.00 0.09 0.56 -0.02 17 1 0.00 -0.01 0.02 0.00 0.02 -0.05 -0.05 -0.16 0.54 18 1 -0.01 0.00 -0.01 0.04 0.01 0.02 -0.45 -0.12 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3063.8866 3098.1521 3121.5499 Red. masses -- 1.0380 1.1038 1.0928 Frc consts -- 5.7412 6.2421 6.2739 IR Inten -- 16.6179 15.7302 10.5038 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 -0.24 0.60 0.00 -0.01 0.02 0.00 -0.01 0.03 3 1 0.30 -0.18 -0.18 0.00 0.00 0.00 -0.03 0.02 0.02 4 1 -0.48 -0.08 -0.31 0.03 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 -0.09 0.02 0.00 0.00 0.00 7 1 0.00 0.07 0.02 -0.03 0.78 0.23 0.00 0.01 0.00 8 1 0.00 -0.05 0.08 -0.02 0.31 -0.48 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.08 12 1 0.01 0.00 0.03 0.00 0.00 0.00 -0.22 -0.01 -0.49 13 1 0.01 0.00 -0.01 -0.02 0.00 0.02 0.49 -0.06 -0.43 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.32 -0.41 -0.02 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.16 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 17 1 -0.01 -0.04 0.14 0.00 -0.01 0.03 0.00 0.00 0.00 18 1 -0.12 -0.03 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3134.1528 3137.5521 3142.1682 Red. masses -- 1.1025 1.1026 1.1028 Frc consts -- 6.3809 6.3952 6.4149 IR Inten -- 4.0839 20.1041 21.8480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.07 0.02 0.00 0.03 -0.01 0.00 -0.03 2 1 -0.08 -0.22 0.52 0.04 0.11 -0.26 -0.03 -0.08 0.20 3 1 -0.05 0.03 0.01 0.01 -0.01 0.00 -0.03 0.02 0.01 4 1 0.53 0.09 0.33 -0.25 -0.04 -0.15 0.19 0.03 0.12 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 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 0.01 0.00 8 1 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.01 -0.02 0.04 -0.03 -0.07 0.04 -0.05 -0.03 -0.06 16 1 0.04 0.22 0.00 0.10 0.69 -0.02 0.04 0.31 -0.02 17 1 0.04 0.12 -0.40 0.04 0.14 -0.52 -0.05 -0.13 0.40 18 1 -0.17 -0.05 -0.09 0.15 0.03 0.10 0.67 0.17 0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.9420 3164.8278 3876.9867 Red. masses -- 1.1029 1.0995 1.0660 Frc consts -- 6.4640 6.4883 9.4409 IR Inten -- 18.2736 8.7825 43.4687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.08 0.02 0.04 0.00 0.00 0.00 2 1 0.01 0.03 -0.07 0.02 0.10 -0.22 0.00 0.00 0.00 3 1 0.18 -0.11 -0.11 0.66 -0.43 -0.39 0.00 0.00 0.00 4 1 0.07 0.01 0.05 0.24 0.05 0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.04 0.03 0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 13 1 0.45 -0.07 -0.42 -0.10 0.02 0.10 0.00 0.00 0.00 14 1 0.44 0.58 0.05 -0.14 -0.18 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.85 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 767.075981595.865111610.09542 X 0.99956 -0.01587 -0.02507 Y 0.01959 -0.28162 0.95933 Z 0.02229 0.95939 0.28119 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11291 0.05427 0.05379 Rotational constants (GHZ): 2.35275 1.13089 1.12089 1 imaginary frequencies ignored. Zero-point vibrational energy 484658.2 (Joules/Mol) 115.83610 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.25 153.50 297.62 299.72 337.10 (Kelvin) 368.70 407.48 460.32 461.74 543.45 554.64 588.19 626.31 705.69 753.09 807.73 895.05 1155.58 1258.05 1276.61 1296.89 1371.19 1406.82 1429.64 1484.48 1549.26 1556.88 1619.81 1656.91 1735.50 1772.79 1795.86 1846.96 1859.60 1945.31 1994.40 2031.54 2051.66 2058.57 2118.82 2130.25 2141.81 2149.34 2155.90 2159.85 2193.05 2300.12 4375.54 4380.09 4398.31 4408.24 4457.54 4491.21 4509.34 4514.23 4520.87 4537.81 4553.48 5578.11 Zero-point correction= 0.184597 (Hartree/Particle) Thermal correction to Energy= 0.194917 Thermal correction to Enthalpy= 0.195861 Thermal correction to Gibbs Free Energy= 0.149237 Sum of electronic and zero-point Energies= -461.829380 Sum of electronic and thermal Energies= -461.819060 Sum of electronic and thermal Enthalpies= -461.818115 Sum of electronic and thermal Free Energies= -461.864740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.312 39.322 98.129 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.068 Vibrational 120.535 33.360 27.114 Vibration 1 0.597 1.971 4.305 Vibration 2 0.606 1.944 3.328 Vibration 3 0.641 1.830 2.071 Vibration 4 0.642 1.828 2.058 Vibration 5 0.654 1.788 1.846 Vibration 6 0.666 1.752 1.687 Vibration 7 0.682 1.705 1.514 Vibration 8 0.706 1.635 1.310 Vibration 9 0.706 1.633 1.305 Vibration 10 0.748 1.518 1.048 Vibration 11 0.754 1.501 1.018 Vibration 12 0.773 1.451 0.931 Vibration 13 0.796 1.393 0.841 Vibration 14 0.846 1.271 0.682 Vibration 15 0.878 1.198 0.602 Vibration 16 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.226943D-68 -68.644083 -158.058842 Total V=0 0.183767D+17 16.264267 37.449858 Vib (Bot) 0.374146D-82 -82.426958 -189.795086 Vib (Bot) 1 0.318433D+01 0.503019 1.158243 Vib (Bot) 2 0.192111D+01 0.283552 0.652902 Vib (Bot) 3 0.961368D+00 -0.017110 -0.039398 Vib (Bot) 4 0.954073D+00 -0.020418 -0.047015 Vib (Bot) 5 0.839045D+00 -0.076215 -0.175491 Vib (Bot) 6 0.759342D+00 -0.119562 -0.275302 Vib (Bot) 7 0.677707D+00 -0.168958 -0.389040 Vib (Bot) 8 0.587578D+00 -0.230935 -0.531747 Vib (Bot) 9 0.585429D+00 -0.232526 -0.535411 Vib (Bot) 10 0.479442D+00 -0.319264 -0.735133 Vib (Bot) 11 0.467210D+00 -0.330488 -0.760977 Vib (Bot) 12 0.433154D+00 -0.363357 -0.836661 Vib (Bot) 13 0.398600D+00 -0.399463 -0.919797 Vib (Bot) 14 0.337905D+00 -0.471206 -1.084991 Vib (Bot) 15 0.307410D+00 -0.512282 -1.179573 Vib (Bot) 16 0.276471D+00 -0.558351 -1.285650 Vib (V=0) 0.302964D+03 2.481391 5.713614 Vib (V=0) 1 0.372335D+01 0.570934 1.314624 Vib (V=0) 2 0.248511D+01 0.395345 0.910317 Vib (V=0) 3 0.158362D+01 0.199650 0.459712 Vib (V=0) 4 0.157715D+01 0.197873 0.455621 Vib (V=0) 5 0.147673D+01 0.169300 0.389828 Vib (V=0) 6 0.140918D+01 0.148965 0.343005 Vib (V=0) 7 0.134219D+01 0.127815 0.294304 Vib (V=0) 8 0.127152D+01 0.104324 0.240215 Vib (V=0) 9 0.126989D+01 0.103765 0.238928 Vib (V=0) 10 0.119272D+01 0.076539 0.176238 Vib (V=0) 11 0.118431D+01 0.073467 0.169163 Vib (V=0) 12 0.116153D+01 0.065031 0.149739 Vib (V=0) 13 0.113944D+01 0.056691 0.130536 Vib (V=0) 14 0.110347D+01 0.042762 0.098462 Vib (V=0) 15 0.108694D+01 0.036206 0.083368 Vib (V=0) 16 0.107135D+01 0.029930 0.068916 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.502562D+06 5.701190 13.127474 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000538 0.000001320 0.000000850 2 1 0.000000222 0.000000319 0.000000173 3 1 0.000004852 -0.000001392 0.000000576 4 1 -0.000000745 0.000000602 0.000000947 5 6 0.000002073 0.000004960 -0.000001441 6 6 -0.000001384 -0.000007288 0.000002853 7 1 0.000001786 -0.000000271 0.000001100 8 1 -0.000001782 -0.000001533 -0.000000373 9 6 0.000001953 0.000005444 -0.000001315 10 1 0.000000099 -0.000014141 0.000000460 11 6 -0.000002464 0.000002145 -0.000001508 12 1 0.000000573 -0.000000308 -0.000001765 13 1 -0.000000344 -0.000000604 -0.000001297 14 1 -0.000005301 -0.000002091 -0.000001795 15 6 0.000000634 0.000001842 -0.000000317 16 1 0.000000257 -0.000000190 0.000000874 17 1 0.000001030 0.000000419 0.000001125 18 1 -0.000000272 0.000000098 0.000001557 19 8 -0.000009075 0.000006389 0.000006988 20 8 0.000009166 0.000001915 -0.000005253 21 8 -0.000001263 0.000001189 -0.000001738 22 1 -0.000000555 0.000001178 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014141 RMS 0.000003325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009612 RMS 0.000002483 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 --- -0.06850 0.00061 0.00183 0.00202 0.00279 Eigenvalues --- 0.00366 0.00510 0.01880 0.03030 0.03422 Eigenvalues --- 0.03727 0.03852 0.04169 0.04401 0.04413 Eigenvalues --- 0.04432 0.04525 0.04552 0.04698 0.05305 Eigenvalues --- 0.06501 0.06896 0.07790 0.09283 0.10202 Eigenvalues --- 0.12093 0.12292 0.12341 0.12626 0.12674 Eigenvalues --- 0.14230 0.14601 0.14977 0.15096 0.15325 Eigenvalues --- 0.16127 0.16350 0.18017 0.18922 0.22364 Eigenvalues --- 0.24424 0.26049 0.26726 0.29181 0.30759 Eigenvalues --- 0.31543 0.33179 0.33412 0.33500 0.33772 Eigenvalues --- 0.34127 0.34231 0.34303 0.34502 0.34634 Eigenvalues --- 0.34854 0.35001 0.35460 0.40901 0.54162 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 D52 1 0.75424 -0.58839 -0.14548 -0.08992 0.08010 A19 D33 R13 D45 D36 1 0.06600 -0.06317 0.05899 -0.05768 -0.05518 Angle between quadratic step and forces= 80.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048358 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 0.00000 0.00000 0.00000 0.00000 2.06022 R2 2.05311 0.00000 0.00000 -0.00002 -0.00002 2.05309 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.87748 0.00000 0.00000 0.00000 0.00000 2.87748 R5 2.92318 0.00001 0.00000 0.00001 0.00001 2.92319 R6 2.87116 0.00000 0.00000 0.00001 0.00001 2.87117 R7 2.71007 0.00000 0.00000 0.00002 0.00002 2.71009 R8 2.06226 0.00000 0.00000 0.00000 0.00000 2.06227 R9 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R10 2.88088 0.00000 0.00000 -0.00002 -0.00002 2.88086 R11 2.44998 0.00000 0.00000 0.00006 0.00006 2.45004 R12 2.84113 0.00001 0.00000 0.00002 0.00002 2.84115 R13 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R14 2.35131 0.00000 0.00000 -0.00003 -0.00003 2.35128 R15 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R16 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R17 2.05647 0.00000 0.00000 -0.00002 -0.00002 2.05645 R18 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R19 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R20 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R21 2.62034 -0.00001 0.00000 -0.00003 -0.00003 2.62031 R22 1.81251 0.00000 0.00000 -0.00001 -0.00001 1.81250 A1 1.90040 0.00000 0.00000 0.00003 0.00003 1.90043 A2 1.89629 0.00000 0.00000 -0.00001 -0.00001 1.89628 A3 1.91339 0.00000 0.00000 0.00005 0.00005 1.91344 A4 1.88480 0.00000 0.00000 -0.00003 -0.00003 1.88477 A5 1.95219 0.00000 0.00000 -0.00001 -0.00001 1.95218 A6 1.91576 0.00000 0.00000 -0.00003 -0.00003 1.91573 A7 1.97007 0.00001 0.00000 0.00014 0.00014 1.97021 A8 1.93571 0.00000 0.00000 -0.00004 -0.00004 1.93567 A9 1.94601 0.00000 0.00000 -0.00003 -0.00003 1.94598 A10 1.92722 0.00000 0.00000 -0.00005 -0.00005 1.92717 A11 1.85730 0.00000 0.00000 -0.00003 -0.00003 1.85727 A12 1.82035 0.00000 0.00000 0.00000 0.00000 1.82035 A13 1.88043 0.00000 0.00000 -0.00009 -0.00009 1.88034 A14 1.90353 0.00000 0.00000 0.00005 0.00005 1.90357 A15 1.99326 0.00000 0.00000 0.00007 0.00007 1.99333 A16 1.87018 0.00000 0.00000 -0.00001 -0.00001 1.87017 A17 1.89390 0.00000 0.00000 -0.00001 -0.00001 1.89389 A18 1.91829 0.00000 0.00000 -0.00001 -0.00001 1.91828 A19 1.72750 -0.00001 0.00000 -0.00008 -0.00008 1.72743 A20 2.04594 0.00001 0.00000 0.00004 0.00004 2.04598 A21 2.00699 0.00000 0.00000 -0.00001 -0.00001 2.00699 A22 1.86242 0.00000 0.00000 0.00000 0.00000 1.86242 A23 1.88893 0.00000 0.00000 0.00015 0.00015 1.88908 A24 1.91128 -0.00001 0.00000 -0.00008 -0.00008 1.91120 A25 2.69613 0.00000 0.00000 -0.00005 -0.00005 2.69607 A26 1.91942 0.00000 0.00000 -0.00003 -0.00003 1.91939 A27 1.93061 0.00000 0.00000 -0.00002 -0.00002 1.93059 A28 1.93000 0.00000 0.00000 0.00006 0.00006 1.93006 A29 1.89067 0.00000 0.00000 0.00000 0.00000 1.89066 A30 1.89172 0.00000 0.00000 0.00000 0.00000 1.89172 A31 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A32 1.93023 0.00000 0.00000 0.00002 0.00002 1.93025 A33 1.91903 0.00000 0.00000 0.00000 0.00000 1.91903 A34 1.92748 0.00000 0.00000 -0.00002 -0.00002 1.92746 A35 1.89490 0.00000 0.00000 0.00001 0.00001 1.89491 A36 1.89617 0.00000 0.00000 -0.00001 -0.00001 1.89617 A37 1.89527 0.00000 0.00000 0.00000 0.00000 1.89526 A38 1.91396 0.00000 0.00000 0.00001 0.00001 1.91397 A39 1.73895 0.00000 0.00000 0.00003 0.00003 1.73898 A40 1.90876 0.00000 0.00000 0.00003 0.00003 1.90878 D1 -1.10586 0.00000 0.00000 0.00066 0.00066 -1.10521 D2 1.06730 0.00000 0.00000 0.00066 0.00066 1.06796 D3 3.08771 0.00000 0.00000 0.00061 0.00061 3.08833 D4 1.00393 0.00000 0.00000 0.00072 0.00072 1.00464 D5 -3.10609 0.00000 0.00000 0.00072 0.00072 -3.10537 D6 -1.08568 0.00000 0.00000 0.00068 0.00068 -1.08501 D7 3.09568 0.00000 0.00000 0.00065 0.00065 3.09633 D8 -1.01434 0.00000 0.00000 0.00066 0.00066 -1.01368 D9 1.00607 0.00000 0.00000 0.00061 0.00061 1.00668 D10 2.82784 0.00000 0.00000 0.00027 0.00027 2.82812 D11 0.80347 0.00000 0.00000 0.00031 0.00031 0.80378 D12 -1.35016 0.00000 0.00000 0.00025 0.00025 -1.34991 D13 0.65004 0.00000 0.00000 0.00026 0.00026 0.65031 D14 -1.37433 0.00000 0.00000 0.00030 0.00030 -1.37403 D15 2.75523 0.00000 0.00000 0.00024 0.00024 2.75547 D16 -1.31534 0.00000 0.00000 0.00030 0.00030 -1.31503 D17 2.94347 0.00000 0.00000 0.00034 0.00034 2.94381 D18 0.78985 0.00000 0.00000 0.00028 0.00028 0.79013 D19 3.02380 0.00000 0.00000 0.00024 0.00024 3.02405 D20 -1.16691 0.00000 0.00000 0.00027 0.00027 -1.16664 D21 0.92427 0.00000 0.00000 0.00025 0.00025 0.92452 D22 -1.06210 0.00000 0.00000 0.00035 0.00035 -1.06175 D23 1.03037 0.00000 0.00000 0.00038 0.00038 1.03075 D24 3.12155 0.00000 0.00000 0.00036 0.00036 3.12191 D25 0.92686 0.00000 0.00000 0.00030 0.00030 0.92716 D26 3.01933 0.00000 0.00000 0.00032 0.00032 3.01965 D27 -1.17267 0.00000 0.00000 0.00031 0.00031 -1.17237 D28 0.94572 0.00001 0.00000 0.00029 0.00029 0.94601 D29 -1.20938 0.00000 0.00000 0.00016 0.00016 -1.20922 D30 3.03572 0.00000 0.00000 0.00023 0.00023 3.03595 D31 -0.22147 0.00000 0.00000 -0.00077 -0.00077 -0.22224 D32 1.77027 0.00000 0.00000 -0.00081 -0.00081 1.76946 D33 -2.22906 0.00000 0.00000 -0.00090 -0.00090 -2.22996 D34 1.87620 0.00000 0.00000 -0.00084 -0.00084 1.87536 D35 -2.41525 0.00000 0.00000 -0.00088 -0.00088 -2.41612 D36 -0.13139 0.00000 0.00000 -0.00097 -0.00097 -0.13236 D37 -2.36709 0.00000 0.00000 -0.00087 -0.00087 -2.36796 D38 -0.37536 0.00000 0.00000 -0.00091 -0.00091 -0.37626 D39 1.90849 0.00000 0.00000 -0.00100 -0.00100 1.90750 D40 0.02966 0.00000 0.00000 0.00214 0.00214 0.03180 D41 -2.10090 0.00000 0.00000 0.00213 0.00213 -2.09877 D42 2.12680 0.00000 0.00000 0.00215 0.00215 2.12895 D43 1.18341 0.00000 0.00000 -0.00004 -0.00004 1.18337 D44 -3.01207 0.00000 0.00000 -0.00008 -0.00008 -3.01214 D45 -0.90521 0.00000 0.00000 -0.00006 -0.00006 -0.90528 D46 3.09866 0.00000 0.00000 -0.00012 -0.00012 3.09853 D47 -1.09683 0.00000 0.00000 -0.00015 -0.00016 -1.09698 D48 1.01003 0.00000 0.00000 -0.00014 -0.00014 1.00989 D49 -1.14380 0.00000 0.00000 0.00001 0.00001 -1.14379 D50 0.94390 0.00000 0.00000 -0.00002 -0.00002 0.94388 D51 3.05075 0.00000 0.00000 0.00000 0.00000 3.05075 D52 0.78863 0.00000 0.00000 -0.00023 -0.00023 0.78840 D53 -1.12355 0.00000 0.00000 -0.00022 -0.00022 -1.12378 D54 3.13569 0.00000 0.00000 -0.00026 -0.00026 3.13542 D55 -0.39632 0.00000 0.00000 -0.00184 -0.00184 -0.39815 D56 0.93617 0.00000 0.00000 0.00016 0.00016 0.93634 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.168918D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5469 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5194 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4341 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.2965 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5035 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3851 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2443 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0932 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0882 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3866 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9591 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8849 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6494 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.6294 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9909 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.8523 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7647 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.8769 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9078 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.4982 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4216 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4153 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.2984 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7407 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0641 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.2054 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1535 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5126 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.91 -DE/DX = 0.0 ! ! A19 A(6,9,10) 98.9787 -DE/DX = 0.0 ! ! A20 A(6,9,11) 117.224 -DE/DX = 0.0 ! ! A21 A(6,9,21) 114.9922 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7087 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.2278 -DE/DX = 0.0 ! ! A24 A(11,9,21) 109.508 -DE/DX = 0.0 ! ! A25 A(9,10,20) 154.4769 -DE/DX = 0.0 ! ! A26 A(9,11,12) 109.9745 -DE/DX = 0.0 ! ! A27 A(9,11,13) 110.616 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.5807 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.3272 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.3878 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.8905 -DE/DX = 0.0 ! ! A32 A(5,15,16) 110.5942 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.9522 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.4364 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.5698 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.6427 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.5907 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.6619 -DE/DX = 0.0 ! ! A39 A(10,20,19) 99.6347 -DE/DX = 0.0 ! ! A40 A(9,21,22) 109.3636 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.3613 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 61.152 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 176.9129 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 57.5208 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.9659 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -62.205 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.3693 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -58.1173 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 57.6435 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 162.0235 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 46.0352 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -77.3583 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 37.2448 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -78.7435 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 157.863 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -75.3632 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 168.6485 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 45.255 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.2512 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.8589 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.957 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.8541 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.0358 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.8517 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 53.105 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.9949 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.1892 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 54.1856 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -69.2921 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 173.9342 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -12.6891 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 101.429 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -127.716 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 107.4985 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -138.3834 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -7.5284 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -135.6245 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -21.5063 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 109.3486 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) 1.6997 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -120.3728 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 121.8564 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 67.8046 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -172.5788 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -51.865 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 177.54 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -62.8435 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 57.8704 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -65.5352 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 54.0814 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 174.7952 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) 45.1854 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) -64.3748 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) 179.6615 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) -22.7072 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) 53.6388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE213\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,1.4420679331,1.4825128385,-0.2032577588\H,1.587126 3946,1.8286856209,-1.2268305617\H,0.6292648282,2.045849103,0.246621423 2\H,2.3484082374,1.687143561,0.3654297353\C,1.1617552525,-0.0141622121 ,-0.2043254391\C,-0.1490747979,-0.3799404523,-0.9396940153\H,-0.112269 3665,-1.4449229083,-1.1750619274\H,-0.187768911,0.1590794491,-1.889874 237\C,-1.4145972429,-0.1054649572,-0.1352023971\H,-0.8759579393,0.0963 448864,1.0266862374\C,-2.1891287066,1.1376978485,-0.4743887736\H,-2.63 23218483,1.0418079987,-1.4691537251\H,-2.9912832974,1.2973317011,0.243 7230059\H,-1.5358153528,2.0080051342,-0.4720856821\C,2.3320281774,-0.7 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 11:58:09 2018.