Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496697/Gau-42153.inp" -scrdir="/scratch/9496697/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 42158. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-ts037-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M037 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.05286 -1.31715 -0.52446 1 -2.29542 -1.2107 -1.58884 1 -1.39142 -2.18533 -0.41428 1 -2.97832 -1.51971 0.02458 6 -1.38612 -0.04513 0.02547 6 -0.09647 0.25736 -0.73269 1 -0.20486 0.23708 -1.82178 1 0.73116 -0.86081 -0.55187 6 0.85496 1.30598 -0.19419 1 0.55352 1.58694 0.81961 1 0.84457 2.20881 -0.82367 6 2.31454 0.78926 -0.13948 1 2.74086 0.66105 -1.14218 1 2.95093 1.45524 0.45225 6 -2.35258 1.14931 -0.06035 1 -1.89262 2.05136 0.35544 1 -2.63966 1.34531 -1.09916 1 -3.25662 0.92919 0.51857 8 -1.11582 -0.2001 1.42961 1 -0.45929 -0.90775 1.54847 8 2.34616 -0.45773 0.54945 8 1.7207 -1.42073 -0.29443 Add virtual bond connecting atoms O22 and H8 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0968 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5379 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5263 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5389 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4383 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5149 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1658 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0943 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1007 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.425 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0958 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9726 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.9159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5197 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2606 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2315 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.933 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8853 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6487 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.4739 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.9659 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.435 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.3344 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.8388 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 114.0083 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.4263 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 115.3841 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 109.5137 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 111.0128 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.9238 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 108.4589 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.2049 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.6169 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.8878 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.3345 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.2585 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.827 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 109.3282 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 104.9581 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.7665 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.8769 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.4357 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.8377 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1505 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7061 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.9389 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.177 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.2981 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.5251 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 63.0885 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 178.3336 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.6237 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -176.7626 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.5176 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.7353 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.1217 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.1234 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 49.2922 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -168.5189 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -73.3441 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 68.8449 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 171.2174 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -46.5937 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 178.431 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -60.6241 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 59.2814 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -58.8305 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 62.1144 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -177.9801 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 60.0081 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -179.047 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -59.1416 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) 64.9591 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -57.3684 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -176.2747 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 10.8977 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -108.8363 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 130.8929 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 152.5913 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 32.8572 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -87.4135 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 69.5384 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -167.14 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -51.6732 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -169.7037 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -46.3821 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 69.0847 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -52.694 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 70.6276 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -173.9055 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 70.1384 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -52.6147 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -170.3738 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -50.4375 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052864 -1.317153 -0.524464 2 1 0 -2.295420 -1.210702 -1.588844 3 1 0 -1.391420 -2.185326 -0.414277 4 1 0 -2.978322 -1.519705 0.024580 5 6 0 -1.386118 -0.045126 0.025467 6 6 0 -0.096468 0.257359 -0.732686 7 1 0 -0.204862 0.237082 -1.821779 8 1 0 0.731155 -0.860808 -0.551872 9 6 0 0.854958 1.305976 -0.194185 10 1 0 0.553516 1.586935 0.819610 11 1 0 0.844574 2.208811 -0.823666 12 6 0 2.314541 0.789257 -0.139479 13 1 0 2.740862 0.661048 -1.142182 14 1 0 2.950934 1.455237 0.452246 15 6 0 -2.352578 1.149305 -0.060350 16 1 0 -1.892622 2.051359 0.355437 17 1 0 -2.639663 1.345313 -1.099161 18 1 0 -3.256620 0.929194 0.518568 19 8 0 -1.115818 -0.200095 1.429610 20 1 0 -0.459291 -0.907753 1.548468 21 8 0 2.346164 -0.457729 0.549447 22 8 0 1.720699 -1.420726 -0.294426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096845 0.000000 3 H 1.096984 1.773898 0.000000 4 H 1.094965 1.779038 1.775924 0.000000 5 C 1.537864 2.188926 2.184916 2.170138 0.000000 6 C 2.519907 2.779136 2.782983 3.469365 1.526267 7 H 2.741128 2.553580 3.042539 3.766620 2.210729 8 H 2.821305 3.218368 2.505714 3.811386 2.341261 9 C 3.930053 4.266570 4.157384 4.767218 2.626051 10 H 4.127164 4.663031 4.419865 4.770447 2.656401 11 H 4.573521 4.705117 4.947293 5.407022 3.282872 12 C 4.864093 5.229936 4.760022 5.776904 3.797141 13 H 5.222515 5.391390 5.070251 6.231058 4.346729 14 H 5.803284 6.228765 5.732417 6.647500 4.609040 15 C 2.527577 2.812329 3.488388 2.742696 1.538855 16 H 3.485223 3.818837 4.335108 3.747093 2.181897 17 H 2.786276 2.625168 3.806913 3.096096 2.183915 18 H 2.753728 3.153450 3.748254 2.513679 2.165924 19 O 2.438089 3.394680 2.723420 2.680373 1.438296 20 H 2.646532 3.647722 2.520600 3.007031 1.980572 21 O 4.609050 5.165613 4.228817 5.454670 3.791401 22 O 3.781987 4.224789 3.206908 4.710877 3.412758 6 7 8 9 10 6 C 0.000000 7 H 1.094662 0.000000 8 H 1.402837 1.922018 0.000000 9 C 1.514857 2.216938 2.199595 0.000000 10 H 2.144732 3.061728 2.811399 1.094343 0.000000 11 H 2.168410 2.446479 3.083715 1.100666 1.780955 12 C 2.539247 3.079354 2.323767 1.549314 2.158090 13 H 2.895012 3.052686 2.589099 2.207094 3.080646 14 H 3.482188 4.076045 3.361508 2.198469 2.428974 15 C 2.517466 2.923605 3.713699 3.214148 3.067773 16 H 2.761995 3.298546 4.023448 2.899461 2.532733 17 H 2.790303 2.771030 4.065576 3.610111 3.733156 18 H 3.464615 3.907617 4.500255 4.189875 3.878194 19 O 2.433899 3.404775 2.788211 2.964611 2.520367 20 H 2.587043 3.568466 2.414704 3.108808 2.789351 21 O 2.849854 3.551508 1.995903 2.426384 2.732623 22 O 2.511999 2.964611 1.165755 2.862597 3.413124 11 12 13 14 15 11 H 0.000000 12 C 2.155005 0.000000 13 H 2.468386 1.097087 0.000000 14 H 2.575379 1.094835 1.793618 0.000000 15 C 3.453547 4.681655 5.229903 5.337002 0.000000 16 H 2.984513 4.420188 5.064089 4.881062 1.094596 17 H 3.600199 5.076842 5.424032 5.802906 1.095429 18 H 4.500978 5.611635 6.228947 6.230156 1.095850 19 O 3.837085 3.899772 4.714834 4.498204 2.360177 20 H 4.127960 3.663762 4.465615 4.291277 3.225573 21 O 3.354198 1.424989 2.066170 2.008640 5.003258 22 O 3.771104 2.293618 2.468442 3.215923 4.821974 16 17 18 19 20 16 H 0.000000 17 H 1.781131 0.000000 18 H 1.773797 1.780685 0.000000 19 O 2.612722 3.332427 2.586179 0.000000 20 H 3.497728 4.103690 3.501445 0.972592 0.000000 21 O 4.929551 5.552237 5.771975 3.581394 3.011834 22 O 5.053097 5.226024 5.563882 3.536675 2.900303 21 22 21 O 0.000000 22 O 1.425023 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 -2.052864 -1.317153 -0.524464 2 1 0 -2.295420 -1.210702 -1.588844 3 1 0 -1.391420 -2.185326 -0.414277 4 1 0 -2.978322 -1.519705 0.024580 5 6 0 -1.386118 -0.045126 0.025467 6 6 0 -0.096468 0.257359 -0.732686 7 1 0 -0.204862 0.237082 -1.821779 8 1 0 0.731155 -0.860808 -0.551872 9 6 0 0.854958 1.305976 -0.194185 10 1 0 0.553516 1.586935 0.819610 11 1 0 0.844574 2.208811 -0.823666 12 6 0 2.314541 0.789257 -0.139479 13 1 0 2.740862 0.661048 -1.142182 14 1 0 2.950934 1.455237 0.452246 15 6 0 -2.352578 1.149305 -0.060350 16 1 0 -1.892622 2.051359 0.355437 17 1 0 -2.639663 1.345313 -1.099161 18 1 0 -3.256620 0.929194 0.518568 19 8 0 -1.115818 -0.200095 1.429610 20 1 0 -0.459291 -0.907753 1.548468 21 8 0 2.346164 -0.457729 0.549447 22 8 0 1.720699 -1.420726 -0.294426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6439330 1.0385584 0.9144492 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 505.7317979789 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 = 505.7168046972 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-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) = -462.003712468 A.U. after 18 cycles NFock= 18 Conv=0.52D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11838370D+03 **** Warning!!: The largest beta MO coefficient is 0.11545800D+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= 1.78D-01 9.80D-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= 8.46D-03 1.59D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.83D-04 4.07D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.14D-06 3.09D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.43D-08 2.87D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.04D-10 2.48D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.50D-12 2.32D-07. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-13 2.79D-08. 11 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 4.81D-15 3.48D-09. 11 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.56D-14 6.85D-09. 10 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.29D-14 4.72D-09. 10 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.31D-14 6.31D-09. 5 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 9.64D-15 4.07D-09. 5 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 1.86D-14 6.79D-09. 5 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 9.39D-15 5.15D-09. 5 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.99D-14 7.76D-09. 5 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 2.11D-14 6.40D-09. 5 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-14 5.45D-09. 5 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 9.01D-15 4.15D-09. 5 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 1.25D-14 4.86D-09. 5 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 8.43D-15 3.79D-09. 4 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 9.02D-15 4.58D-09. 4 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-14 4.99D-09. 4 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 9.33D-15 4.80D-09. 4 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 9.09D-15 4.33D-09. 4 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 6.56D-15 3.49D-09. 4 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 1.67D-14 5.70D-09. 2 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 4.77D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 603 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 -- -19.32034 -19.30939 -19.25590 -10.36358 -10.35059 Alpha occ. eigenvalues -- -10.32041 -10.30631 -10.28599 -10.28448 -1.22978 Alpha occ. eigenvalues -- -1.12800 -0.99411 -0.92247 -0.87161 -0.79933 Alpha occ. eigenvalues -- -0.77698 -0.71534 -0.67385 -0.62673 -0.60324 Alpha occ. eigenvalues -- -0.57298 -0.56295 -0.54622 -0.53328 -0.51356 Alpha occ. eigenvalues -- -0.49835 -0.48653 -0.48287 -0.47463 -0.45669 Alpha occ. eigenvalues -- -0.44821 -0.43980 -0.42277 -0.41468 -0.37045 Alpha occ. eigenvalues -- -0.35562 -0.30468 Alpha virt. eigenvalues -- 0.02590 0.03302 0.03725 0.04068 0.05322 Alpha virt. eigenvalues -- 0.05378 0.05440 0.05985 0.06343 0.07414 Alpha virt. eigenvalues -- 0.07715 0.08271 0.08595 0.09562 0.10269 Alpha virt. eigenvalues -- 0.10913 0.11084 0.11329 0.12162 0.12427 Alpha virt. eigenvalues -- 0.12705 0.13055 0.13408 0.13766 0.14178 Alpha virt. eigenvalues -- 0.14379 0.14830 0.15175 0.15267 0.16237 Alpha virt. eigenvalues -- 0.16584 0.17247 0.17836 0.18220 0.18959 Alpha virt. eigenvalues -- 0.19593 0.19925 0.20311 0.21057 0.21949 Alpha virt. eigenvalues -- 0.22494 0.22583 0.23072 0.23525 0.23574 Alpha virt. eigenvalues -- 0.24243 0.24378 0.25319 0.25453 0.26003 Alpha virt. eigenvalues -- 0.26334 0.27067 0.27340 0.27754 0.28293 Alpha virt. eigenvalues -- 0.28870 0.29293 0.30085 0.30353 0.30946 Alpha virt. eigenvalues -- 0.31365 0.31878 0.32080 0.33221 0.33375 Alpha virt. eigenvalues -- 0.33886 0.34211 0.34547 0.34772 0.35495 Alpha virt. eigenvalues -- 0.36127 0.36318 0.36926 0.37227 0.37927 Alpha virt. eigenvalues -- 0.38304 0.38652 0.39260 0.39461 0.40241 Alpha virt. eigenvalues -- 0.40621 0.40711 0.41339 0.41443 0.41954 Alpha virt. eigenvalues -- 0.42312 0.42914 0.43419 0.43657 0.44053 Alpha virt. eigenvalues -- 0.44099 0.44442 0.45306 0.46038 0.46590 Alpha virt. eigenvalues -- 0.46819 0.47470 0.48032 0.48509 0.48730 Alpha virt. eigenvalues -- 0.49003 0.50082 0.50544 0.50873 0.51908 Alpha virt. eigenvalues -- 0.52146 0.52549 0.52966 0.53090 0.53535 Alpha virt. eigenvalues -- 0.53814 0.54349 0.54866 0.55460 0.55978 Alpha virt. eigenvalues -- 0.56153 0.56852 0.57375 0.57674 0.58610 Alpha virt. eigenvalues -- 0.59118 0.59814 0.60190 0.60582 0.61547 Alpha virt. eigenvalues -- 0.61904 0.62208 0.62351 0.63103 0.63942 Alpha virt. eigenvalues -- 0.64273 0.65554 0.65927 0.66826 0.67807 Alpha virt. eigenvalues -- 0.68327 0.68638 0.69766 0.70967 0.71491 Alpha virt. eigenvalues -- 0.72196 0.72491 0.73153 0.74066 0.74786 Alpha virt. eigenvalues -- 0.75085 0.76164 0.77015 0.77546 0.78364 Alpha virt. eigenvalues -- 0.79172 0.79379 0.79675 0.80631 0.81333 Alpha virt. eigenvalues -- 0.82060 0.82231 0.83049 0.83422 0.84241 Alpha virt. eigenvalues -- 0.84811 0.84945 0.85814 0.86011 0.86961 Alpha virt. eigenvalues -- 0.87970 0.88652 0.89180 0.89355 0.89994 Alpha virt. eigenvalues -- 0.90326 0.90398 0.91936 0.92330 0.93137 Alpha virt. eigenvalues -- 0.93522 0.93683 0.94272 0.95107 0.95555 Alpha virt. eigenvalues -- 0.96372 0.96868 0.97018 0.98141 0.98560 Alpha virt. eigenvalues -- 0.98855 0.99916 1.00263 1.00974 1.01812 Alpha virt. eigenvalues -- 1.02248 1.03261 1.03636 1.04472 1.04671 Alpha virt. eigenvalues -- 1.05575 1.06026 1.06353 1.06886 1.07651 Alpha virt. eigenvalues -- 1.08194 1.09652 1.10003 1.11039 1.11485 Alpha virt. eigenvalues -- 1.11928 1.12061 1.12530 1.13433 1.14754 Alpha virt. eigenvalues -- 1.15092 1.15576 1.16048 1.16850 1.17613 Alpha virt. eigenvalues -- 1.18663 1.18809 1.19445 1.20458 1.20681 Alpha virt. eigenvalues -- 1.21346 1.21452 1.22447 1.23644 1.24320 Alpha virt. eigenvalues -- 1.24840 1.26545 1.26885 1.27834 1.28543 Alpha virt. eigenvalues -- 1.29076 1.29880 1.30981 1.31929 1.32168 Alpha virt. eigenvalues -- 1.32436 1.33187 1.34025 1.34631 1.35807 Alpha virt. eigenvalues -- 1.36122 1.37259 1.37561 1.37813 1.38919 Alpha virt. eigenvalues -- 1.39101 1.39874 1.40876 1.41111 1.42144 Alpha virt. eigenvalues -- 1.42934 1.44831 1.44998 1.45656 1.46131 Alpha virt. eigenvalues -- 1.46893 1.47191 1.48588 1.49236 1.49740 Alpha virt. eigenvalues -- 1.50375 1.50645 1.51849 1.52470 1.53264 Alpha virt. eigenvalues -- 1.53438 1.54699 1.55345 1.56282 1.56943 Alpha virt. eigenvalues -- 1.57047 1.57792 1.58517 1.59927 1.60128 Alpha virt. eigenvalues -- 1.60764 1.61249 1.62008 1.62266 1.63131 Alpha virt. eigenvalues -- 1.63798 1.64547 1.64884 1.65603 1.66164 Alpha virt. eigenvalues -- 1.66743 1.67262 1.67743 1.67954 1.69094 Alpha virt. eigenvalues -- 1.70245 1.70733 1.71530 1.72454 1.73289 Alpha virt. eigenvalues -- 1.73762 1.74227 1.75287 1.75524 1.76239 Alpha virt. eigenvalues -- 1.77394 1.78232 1.79032 1.79319 1.79841 Alpha virt. eigenvalues -- 1.80365 1.81624 1.82561 1.82617 1.83114 Alpha virt. eigenvalues -- 1.84349 1.85268 1.86204 1.86445 1.88241 Alpha virt. eigenvalues -- 1.89070 1.89197 1.90371 1.91121 1.92581 Alpha virt. eigenvalues -- 1.94083 1.94193 1.94717 1.95781 1.95996 Alpha virt. eigenvalues -- 1.97179 1.98479 2.00869 2.01357 2.01898 Alpha virt. eigenvalues -- 2.03228 2.04037 2.04765 2.05650 2.06062 Alpha virt. eigenvalues -- 2.07722 2.08216 2.09552 2.09616 2.10753 Alpha virt. eigenvalues -- 2.11577 2.13000 2.14715 2.15601 2.16598 Alpha virt. eigenvalues -- 2.17517 2.18593 2.19357 2.20318 2.20998 Alpha virt. eigenvalues -- 2.22227 2.22556 2.23343 2.24294 2.25702 Alpha virt. eigenvalues -- 2.27148 2.27869 2.29722 2.30321 2.31367 Alpha virt. eigenvalues -- 2.31936 2.33514 2.35167 2.35733 2.36413 Alpha virt. eigenvalues -- 2.38853 2.39801 2.40663 2.42012 2.42839 Alpha virt. eigenvalues -- 2.44522 2.46391 2.47234 2.49856 2.51595 Alpha virt. eigenvalues -- 2.52477 2.53376 2.54948 2.55674 2.57767 Alpha virt. eigenvalues -- 2.59764 2.63348 2.63834 2.64875 2.67854 Alpha virt. eigenvalues -- 2.68415 2.70948 2.73210 2.74730 2.77758 Alpha virt. eigenvalues -- 2.78690 2.80166 2.81206 2.82700 2.84601 Alpha virt. eigenvalues -- 2.86664 2.87599 2.90812 2.91618 2.92650 Alpha virt. eigenvalues -- 2.94088 2.95853 2.97440 2.99484 3.01549 Alpha virt. eigenvalues -- 3.02129 3.04984 3.06612 3.06817 3.08851 Alpha virt. eigenvalues -- 3.10808 3.14284 3.18124 3.18278 3.19736 Alpha virt. eigenvalues -- 3.22931 3.24180 3.25463 3.26837 3.31043 Alpha virt. eigenvalues -- 3.31261 3.33251 3.34524 3.35368 3.36374 Alpha virt. eigenvalues -- 3.37548 3.38814 3.39602 3.42223 3.42394 Alpha virt. eigenvalues -- 3.43741 3.45116 3.47088 3.48913 3.49338 Alpha virt. eigenvalues -- 3.50328 3.50794 3.51716 3.52212 3.52922 Alpha virt. eigenvalues -- 3.53598 3.54486 3.55421 3.56121 3.56946 Alpha virt. eigenvalues -- 3.58313 3.60176 3.61600 3.62712 3.63124 Alpha virt. eigenvalues -- 3.64416 3.67192 3.67825 3.69129 3.70009 Alpha virt. eigenvalues -- 3.70841 3.71743 3.72508 3.72640 3.75131 Alpha virt. eigenvalues -- 3.75544 3.76299 3.77250 3.78437 3.79786 Alpha virt. eigenvalues -- 3.79895 3.81422 3.81880 3.82871 3.84949 Alpha virt. eigenvalues -- 3.86289 3.87688 3.88065 3.89881 3.90685 Alpha virt. eigenvalues -- 3.91468 3.92297 3.93814 3.95359 3.96332 Alpha virt. eigenvalues -- 3.98017 3.98918 4.01110 4.01850 4.02653 Alpha virt. eigenvalues -- 4.03615 4.04267 4.05112 4.06621 4.07351 Alpha virt. eigenvalues -- 4.09223 4.10133 4.11195 4.11980 4.12644 Alpha virt. eigenvalues -- 4.14327 4.15393 4.16902 4.18749 4.19366 Alpha virt. eigenvalues -- 4.20567 4.21397 4.23115 4.23870 4.25525 Alpha virt. eigenvalues -- 4.25575 4.27182 4.28492 4.28898 4.31947 Alpha virt. eigenvalues -- 4.32871 4.35391 4.36149 4.37294 4.39011 Alpha virt. eigenvalues -- 4.39932 4.40126 4.41522 4.43680 4.44945 Alpha virt. eigenvalues -- 4.48238 4.49429 4.50434 4.51337 4.53693 Alpha virt. eigenvalues -- 4.55362 4.55729 4.57709 4.58080 4.59939 Alpha virt. eigenvalues -- 4.61418 4.61711 4.62295 4.63572 4.64570 Alpha virt. eigenvalues -- 4.65855 4.67174 4.68406 4.69517 4.70843 Alpha virt. eigenvalues -- 4.71017 4.74640 4.76048 4.77351 4.77985 Alpha virt. eigenvalues -- 4.79754 4.83152 4.84705 4.85843 4.86450 Alpha virt. eigenvalues -- 4.87975 4.88552 4.90601 4.90709 4.93515 Alpha virt. eigenvalues -- 4.95507 4.96386 4.97260 5.01121 5.01822 Alpha virt. eigenvalues -- 5.03107 5.04531 5.05585 5.06630 5.07682 Alpha virt. eigenvalues -- 5.08576 5.10933 5.11427 5.11879 5.12684 Alpha virt. eigenvalues -- 5.14737 5.15622 5.18573 5.19515 5.20755 Alpha virt. eigenvalues -- 5.21762 5.23662 5.24616 5.25562 5.26771 Alpha virt. eigenvalues -- 5.28910 5.30321 5.32462 5.33735 5.34022 Alpha virt. eigenvalues -- 5.34465 5.36496 5.37061 5.40853 5.43882 Alpha virt. eigenvalues -- 5.45228 5.47003 5.48811 5.49683 5.51462 Alpha virt. eigenvalues -- 5.54117 5.55887 5.56105 5.56834 5.60792 Alpha virt. eigenvalues -- 5.61048 5.67422 5.69934 5.73781 5.74542 Alpha virt. eigenvalues -- 5.78708 5.80530 5.81517 5.81804 5.82767 Alpha virt. eigenvalues -- 5.87756 5.90149 5.92254 5.95177 5.97369 Alpha virt. eigenvalues -- 5.99300 6.00512 6.04075 6.07876 6.11591 Alpha virt. eigenvalues -- 6.14915 6.20085 6.29615 6.31683 6.39227 Alpha virt. eigenvalues -- 6.46799 6.48485 6.51193 6.52952 6.56927 Alpha virt. eigenvalues -- 6.57824 6.60698 6.61060 6.62930 6.66122 Alpha virt. eigenvalues -- 6.68515 6.70114 6.71300 6.73694 6.76335 Alpha virt. eigenvalues -- 6.78173 6.83163 6.89370 6.94805 6.96114 Alpha virt. eigenvalues -- 6.99356 7.01666 7.04883 7.05831 7.10439 Alpha virt. eigenvalues -- 7.12176 7.18935 7.22392 7.28365 7.31803 Alpha virt. eigenvalues -- 7.35819 7.37679 7.47004 7.53837 7.56559 Alpha virt. eigenvalues -- 7.69565 7.79330 7.90807 7.96594 8.02355 Alpha virt. eigenvalues -- 8.29552 8.38921 14.08819 14.54833 16.57707 Alpha virt. eigenvalues -- 17.13105 17.39029 17.81249 18.03275 18.43917 Alpha virt. eigenvalues -- 19.25437 Beta occ. eigenvalues -- -19.31887 -19.29999 -19.25579 -10.36385 -10.35004 Beta occ. eigenvalues -- -10.31250 -10.30645 -10.28532 -10.28433 -1.21862 Beta occ. eigenvalues -- -1.12735 -0.97721 -0.91183 -0.86788 -0.79765 Beta occ. eigenvalues -- -0.76472 -0.70883 -0.66855 -0.61127 -0.59949 Beta occ. eigenvalues -- -0.56705 -0.55927 -0.53993 -0.52950 -0.50631 Beta occ. eigenvalues -- -0.48869 -0.48090 -0.47636 -0.46113 -0.45385 Beta occ. eigenvalues -- -0.44313 -0.43563 -0.41188 -0.40206 -0.36827 Beta occ. eigenvalues -- -0.33960 Beta virt. eigenvalues -- -0.04609 0.02727 0.03417 0.03817 0.04147 Beta virt. eigenvalues -- 0.05404 0.05467 0.05585 0.06058 0.06439 Beta virt. eigenvalues -- 0.07513 0.07820 0.08407 0.08729 0.09845 Beta virt. eigenvalues -- 0.10385 0.11030 0.11172 0.11428 0.12256 Beta virt. eigenvalues -- 0.12575 0.12974 0.13258 0.13478 0.13874 Beta virt. eigenvalues -- 0.14231 0.14479 0.15000 0.15227 0.15382 Beta virt. eigenvalues -- 0.16383 0.16707 0.17303 0.17937 0.18339 Beta virt. eigenvalues -- 0.19029 0.19708 0.20059 0.20497 0.21268 Beta virt. eigenvalues -- 0.22257 0.22618 0.22815 0.23277 0.23685 Beta virt. eigenvalues -- 0.23731 0.24357 0.24479 0.25558 0.25629 Beta virt. eigenvalues -- 0.26162 0.26507 0.27241 0.27466 0.27858 Beta virt. eigenvalues -- 0.28534 0.29067 0.29398 0.30181 0.30639 Beta virt. eigenvalues -- 0.31081 0.31482 0.32004 0.32328 0.33424 Beta virt. eigenvalues -- 0.33596 0.33993 0.34377 0.34702 0.34921 Beta virt. eigenvalues -- 0.35583 0.36207 0.36455 0.37008 0.37342 Beta virt. eigenvalues -- 0.38005 0.38541 0.38828 0.39448 0.39671 Beta virt. eigenvalues -- 0.40339 0.40676 0.40805 0.41471 0.41567 Beta virt. eigenvalues -- 0.42140 0.42777 0.43048 0.43498 0.44021 Beta virt. eigenvalues -- 0.44237 0.44341 0.44689 0.45468 0.46138 Beta virt. eigenvalues -- 0.46723 0.46888 0.47631 0.48176 0.48576 Beta virt. eigenvalues -- 0.48861 0.49104 0.50181 0.50738 0.50919 Beta virt. eigenvalues -- 0.52125 0.52248 0.52683 0.53103 0.53243 Beta virt. eigenvalues -- 0.53644 0.53907 0.54425 0.54990 0.55643 Beta virt. eigenvalues -- 0.56046 0.56207 0.57067 0.57442 0.58006 Beta virt. eigenvalues -- 0.58824 0.59289 0.59920 0.60262 0.60680 Beta virt. eigenvalues -- 0.61610 0.62009 0.62404 0.62526 0.63235 Beta virt. eigenvalues -- 0.64052 0.64497 0.65624 0.65990 0.66872 Beta virt. eigenvalues -- 0.67910 0.68442 0.68730 0.69791 0.71042 Beta virt. eigenvalues -- 0.71622 0.72238 0.72678 0.73258 0.74173 Beta virt. eigenvalues -- 0.74835 0.75176 0.76252 0.77106 0.77767 Beta virt. eigenvalues -- 0.78477 0.79243 0.79431 0.79739 0.80771 Beta virt. eigenvalues -- 0.81468 0.82227 0.82309 0.83122 0.83551 Beta virt. eigenvalues -- 0.84299 0.84884 0.84998 0.85928 0.86060 Beta virt. eigenvalues -- 0.87028 0.88047 0.88748 0.89260 0.89465 Beta virt. eigenvalues -- 0.90082 0.90384 0.90471 0.92045 0.92360 Beta virt. eigenvalues -- 0.93263 0.93640 0.93793 0.94340 0.95278 Beta virt. eigenvalues -- 0.95676 0.96459 0.96944 0.97151 0.98247 Beta virt. eigenvalues -- 0.98762 0.98926 0.99965 1.00353 1.01212 Beta virt. eigenvalues -- 1.01990 1.02428 1.03392 1.03717 1.04592 Beta virt. eigenvalues -- 1.04751 1.05708 1.06128 1.06386 1.06959 Beta virt. eigenvalues -- 1.07689 1.08314 1.09727 1.10091 1.11110 Beta virt. eigenvalues -- 1.11581 1.12001 1.12093 1.12631 1.13503 Beta virt. eigenvalues -- 1.14889 1.15121 1.15626 1.16092 1.17003 Beta virt. eigenvalues -- 1.17734 1.18727 1.18915 1.19515 1.20524 Beta virt. eigenvalues -- 1.20833 1.21470 1.21519 1.22501 1.23704 Beta virt. eigenvalues -- 1.24379 1.24939 1.26659 1.26924 1.27928 Beta virt. eigenvalues -- 1.28715 1.29227 1.29937 1.31141 1.32000 Beta virt. eigenvalues -- 1.32246 1.32549 1.33271 1.34202 1.34720 Beta virt. eigenvalues -- 1.35899 1.36253 1.37326 1.37623 1.37892 Beta virt. eigenvalues -- 1.39003 1.39185 1.39948 1.40953 1.41210 Beta virt. eigenvalues -- 1.42207 1.43016 1.44897 1.45099 1.45730 Beta virt. eigenvalues -- 1.46237 1.46941 1.47251 1.48705 1.49326 Beta virt. eigenvalues -- 1.49892 1.50443 1.50776 1.51937 1.52640 Beta virt. eigenvalues -- 1.53329 1.53516 1.54874 1.55471 1.56346 Beta virt. eigenvalues -- 1.57035 1.57145 1.58001 1.58664 1.60034 Beta virt. eigenvalues -- 1.60235 1.60871 1.61332 1.62082 1.62469 Beta virt. eigenvalues -- 1.63191 1.63905 1.64679 1.65027 1.65711 Beta virt. eigenvalues -- 1.66294 1.67023 1.67431 1.67871 1.68039 Beta virt. eigenvalues -- 1.69258 1.70330 1.70953 1.71919 1.72656 Beta virt. eigenvalues -- 1.73428 1.73939 1.74349 1.75415 1.75670 Beta virt. eigenvalues -- 1.76314 1.77526 1.78518 1.79209 1.79448 Beta virt. eigenvalues -- 1.79948 1.80427 1.81854 1.82668 1.82782 Beta virt. eigenvalues -- 1.83359 1.84510 1.85443 1.86323 1.86677 Beta virt. eigenvalues -- 1.88381 1.89237 1.89389 1.90570 1.91266 Beta virt. eigenvalues -- 1.92643 1.94259 1.94433 1.94934 1.96026 Beta virt. eigenvalues -- 1.96097 1.97372 1.98713 2.00999 2.01632 Beta virt. eigenvalues -- 2.02098 2.03381 2.04234 2.04906 2.05783 Beta virt. eigenvalues -- 2.06284 2.07813 2.08362 2.09753 2.09831 Beta virt. eigenvalues -- 2.10940 2.11670 2.13374 2.14794 2.15705 Beta virt. eigenvalues -- 2.16963 2.17614 2.18717 2.19504 2.20645 Beta virt. eigenvalues -- 2.21139 2.22465 2.22920 2.23433 2.24400 Beta virt. eigenvalues -- 2.25892 2.27425 2.28143 2.30105 2.30532 Beta virt. eigenvalues -- 2.31496 2.32216 2.33776 2.35454 2.36155 Beta virt. eigenvalues -- 2.36690 2.39092 2.39957 2.40856 2.42230 Beta virt. eigenvalues -- 2.43139 2.44717 2.46615 2.47454 2.50048 Beta virt. eigenvalues -- 2.52060 2.52763 2.53662 2.55429 2.55967 Beta virt. eigenvalues -- 2.58106 2.60127 2.63602 2.64043 2.65198 Beta virt. eigenvalues -- 2.68094 2.68575 2.71165 2.73458 2.74877 Beta virt. eigenvalues -- 2.77928 2.79056 2.80425 2.81427 2.82985 Beta virt. eigenvalues -- 2.84779 2.86987 2.87794 2.90987 2.92052 Beta virt. eigenvalues -- 2.92977 2.94341 2.96209 2.97555 2.99786 Beta virt. eigenvalues -- 3.01748 3.02401 3.05194 3.06824 3.07012 Beta virt. eigenvalues -- 3.09022 3.11177 3.14646 3.18473 3.18535 Beta virt. eigenvalues -- 3.20114 3.23278 3.24432 3.25763 3.27228 Beta virt. eigenvalues -- 3.31206 3.31597 3.33394 3.34751 3.35609 Beta virt. eigenvalues -- 3.36527 3.37776 3.39141 3.40078 3.42556 Beta virt. eigenvalues -- 3.42633 3.43893 3.45323 3.47471 3.49152 Beta virt. eigenvalues -- 3.49471 3.50577 3.50953 3.52104 3.52554 Beta virt. eigenvalues -- 3.53025 3.53808 3.55081 3.55646 3.56780 Beta virt. eigenvalues -- 3.57270 3.58598 3.60391 3.61911 3.63012 Beta virt. eigenvalues -- 3.63327 3.64552 3.67523 3.67985 3.69280 Beta virt. eigenvalues -- 3.70194 3.71221 3.71998 3.72861 3.72951 Beta virt. eigenvalues -- 3.75509 3.75787 3.76569 3.77476 3.78621 Beta virt. eigenvalues -- 3.80123 3.80245 3.81605 3.82106 3.83112 Beta virt. eigenvalues -- 3.85266 3.86632 3.87898 3.88273 3.90265 Beta virt. eigenvalues -- 3.90984 3.91722 3.93036 3.94026 3.95680 Beta virt. eigenvalues -- 3.96561 3.98279 3.99228 4.01313 4.02110 Beta virt. eigenvalues -- 4.03152 4.03874 4.05159 4.05389 4.06774 Beta virt. eigenvalues -- 4.07609 4.09358 4.10516 4.11458 4.12210 Beta virt. eigenvalues -- 4.13068 4.14491 4.15613 4.17368 4.19017 Beta virt. eigenvalues -- 4.19664 4.20850 4.21726 4.23431 4.24248 Beta virt. eigenvalues -- 4.25796 4.25863 4.27442 4.28947 4.29369 Beta virt. eigenvalues -- 4.32168 4.33010 4.35642 4.36415 4.37516 Beta virt. eigenvalues -- 4.39244 4.40067 4.40324 4.41732 4.43910 Beta virt. eigenvalues -- 4.45084 4.48529 4.49753 4.50776 4.51488 Beta virt. eigenvalues -- 4.53922 4.55451 4.55863 4.58005 4.58190 Beta virt. eigenvalues -- 4.60070 4.61479 4.62019 4.62499 4.63674 Beta virt. eigenvalues -- 4.64711 4.66068 4.67376 4.68792 4.69652 Beta virt. eigenvalues -- 4.71111 4.71302 4.74967 4.76284 4.77657 Beta virt. eigenvalues -- 4.78291 4.79985 4.83359 4.84931 4.86056 Beta virt. eigenvalues -- 4.86603 4.88328 4.88771 4.90776 4.91000 Beta virt. eigenvalues -- 4.93684 4.95710 4.96507 4.97440 5.01228 Beta virt. eigenvalues -- 5.02150 5.03278 5.04873 5.05887 5.06883 Beta virt. eigenvalues -- 5.07924 5.08845 5.11092 5.11576 5.12099 Beta virt. eigenvalues -- 5.12869 5.14958 5.15889 5.18835 5.19705 Beta virt. eigenvalues -- 5.20896 5.21974 5.23795 5.24892 5.25749 Beta virt. eigenvalues -- 5.27025 5.29030 5.30503 5.32659 5.33900 Beta virt. eigenvalues -- 5.34234 5.34679 5.36568 5.37254 5.40988 Beta virt. eigenvalues -- 5.44069 5.45444 5.47218 5.49044 5.50161 Beta virt. eigenvalues -- 5.51766 5.54298 5.56039 5.56258 5.57076 Beta virt. eigenvalues -- 5.61017 5.61464 5.67805 5.70336 5.74030 Beta virt. eigenvalues -- 5.75888 5.79064 5.80866 5.81885 5.81982 Beta virt. eigenvalues -- 5.82880 5.87826 5.90359 5.92516 5.95321 Beta virt. eigenvalues -- 5.97551 5.99489 6.00600 6.04278 6.07966 Beta virt. eigenvalues -- 6.11804 6.15097 6.20497 6.30126 6.32350 Beta virt. eigenvalues -- 6.40292 6.47727 6.48527 6.51525 6.53455 Beta virt. eigenvalues -- 6.57074 6.57945 6.61006 6.61149 6.63906 Beta virt. eigenvalues -- 6.66362 6.68775 6.70461 6.71674 6.73829 Beta virt. eigenvalues -- 6.77281 6.78734 6.83287 6.91025 6.95250 Beta virt. eigenvalues -- 6.96808 7.00293 7.02447 7.05017 7.06356 Beta virt. eigenvalues -- 7.11384 7.13043 7.19016 7.23813 7.28956 Beta virt. eigenvalues -- 7.32910 7.36615 7.38624 7.48269 7.54197 Beta virt. eigenvalues -- 7.57935 7.69627 7.80753 7.92103 7.97008 Beta virt. eigenvalues -- 8.04227 8.29581 8.39440 14.09854 14.55234 Beta virt. eigenvalues -- 16.57803 17.13191 17.39305 17.81369 18.03566 Beta virt. eigenvalues -- 18.43973 19.26014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.099994 0.446665 0.469279 0.445451 -0.504592 0.124345 2 H 0.446665 0.383898 0.006163 -0.007831 -0.015071 -0.016183 3 H 0.469279 0.006163 0.362488 -0.009030 -0.088750 -0.018932 4 H 0.445451 -0.007831 -0.009030 0.408495 -0.015539 0.002288 5 C -0.504592 -0.015071 -0.088750 -0.015539 5.982290 -0.210263 6 C 0.124345 -0.016183 -0.018932 0.002288 -0.210263 7.299753 7 H -0.063249 -0.008794 -0.003993 -0.007710 -0.088960 -0.030141 8 H -0.116230 -0.010276 -0.012792 0.000355 0.018574 0.124417 9 C -0.025057 0.009074 0.001790 -0.004112 0.133349 -0.270041 10 H 0.005164 0.001463 0.000164 -0.000949 0.002159 -0.045056 11 H 0.005580 0.000724 0.000634 0.000477 0.012204 0.011247 12 C -0.008938 0.000063 -0.002705 0.000350 -0.053186 0.062636 13 H -0.002891 -0.000078 -0.000485 0.000037 0.010311 -0.014859 14 H -0.001566 -0.000147 -0.000271 -0.000075 -0.013266 0.011674 15 C -0.257641 -0.051283 0.010801 -0.041443 -0.764385 -0.073477 16 H 0.019588 0.000812 0.001777 -0.000907 -0.056408 -0.055724 17 H -0.060577 -0.010366 -0.001774 -0.002199 -0.076986 -0.015783 18 H -0.031127 -0.004710 -0.000151 -0.011163 -0.076736 0.004578 19 O 0.070257 0.007021 0.012077 -0.020601 -0.605527 -0.011398 20 H 0.005522 -0.002787 -0.000344 0.010627 0.069663 -0.030640 21 O 0.012822 0.000184 0.001219 -0.000109 0.000094 0.034083 22 O 0.003048 0.001374 0.004756 0.001376 -0.002806 -0.154683 7 8 9 10 11 12 1 C -0.063249 -0.116230 -0.025057 0.005164 0.005580 -0.008938 2 H -0.008794 -0.010276 0.009074 0.001463 0.000724 0.000063 3 H -0.003993 -0.012792 0.001790 0.000164 0.000634 -0.002705 4 H -0.007710 0.000355 -0.004112 -0.000949 0.000477 0.000350 5 C -0.088960 0.018574 0.133349 0.002159 0.012204 -0.053186 6 C -0.030141 0.124417 -0.270041 -0.045056 0.011247 0.062636 7 H 0.822362 -0.149797 -0.107153 0.001225 -0.019118 0.018323 8 H -0.149797 0.691682 0.049507 -0.015244 0.002251 -0.077045 9 C -0.107153 0.049507 5.943192 0.411143 0.437049 -0.094123 10 H 0.001225 -0.015244 0.411143 0.404562 -0.024316 -0.014588 11 H -0.019118 0.002251 0.437049 -0.024316 0.426710 -0.096224 12 C 0.018323 -0.077045 -0.094123 -0.014588 -0.096224 5.736462 13 H -0.005083 0.001078 -0.021079 0.004576 -0.015968 0.411598 14 H -0.000742 0.010917 -0.051881 -0.014507 -0.004301 0.404400 15 C 0.071351 0.023344 -0.049891 -0.017054 -0.017374 0.002179 16 H 0.004938 -0.001685 0.004247 -0.002741 -0.004594 0.004305 17 H 0.008988 0.005035 0.001103 -0.001625 -0.001296 0.001526 18 H 0.003062 0.001423 0.003733 -0.000213 -0.000179 -0.000980 19 O 0.024467 -0.001745 0.054651 0.013728 -0.003863 0.011397 20 H 0.011471 -0.035920 0.009927 -0.005212 0.001473 0.011557 21 O 0.020553 -0.070608 0.043655 0.013466 0.007516 -0.067618 22 O -0.060099 -0.010860 0.006341 -0.001091 0.003486 -0.001017 13 14 15 16 17 18 1 C -0.002891 -0.001566 -0.257641 0.019588 -0.060577 -0.031127 2 H -0.000078 -0.000147 -0.051283 0.000812 -0.010366 -0.004710 3 H -0.000485 -0.000271 0.010801 0.001777 -0.001774 -0.000151 4 H 0.000037 -0.000075 -0.041443 -0.000907 -0.002199 -0.011163 5 C 0.010311 -0.013266 -0.764385 -0.056408 -0.076986 -0.076736 6 C -0.014859 0.011674 -0.073477 -0.055724 -0.015783 0.004578 7 H -0.005083 -0.000742 0.071351 0.004938 0.008988 0.003062 8 H 0.001078 0.010917 0.023344 -0.001685 0.005035 0.001423 9 C -0.021079 -0.051881 -0.049891 0.004247 0.001103 0.003733 10 H 0.004576 -0.014507 -0.017054 -0.002741 -0.001625 -0.000213 11 H -0.015968 -0.004301 -0.017374 -0.004594 -0.001296 -0.000179 12 C 0.411598 0.404400 0.002179 0.004305 0.001526 -0.000980 13 H 0.425516 -0.038194 -0.001201 0.000349 0.000269 -0.000192 14 H -0.038194 0.424963 0.003915 0.000949 0.000145 0.000064 15 C -0.001201 0.003915 7.106834 0.425770 0.504076 0.472864 16 H 0.000349 0.000949 0.425770 0.387417 -0.006091 -0.002303 17 H 0.000269 0.000145 0.504076 -0.006091 0.380915 0.012928 18 H -0.000192 0.000064 0.472864 -0.002303 0.012928 0.369946 19 O 0.000136 0.001039 0.004466 0.010876 -0.002945 0.024351 20 H 0.000205 0.000084 -0.024738 -0.002608 0.000723 -0.003543 21 O -0.017229 0.006732 -0.002386 -0.001742 -0.000424 0.000247 22 O 0.015083 -0.005865 -0.004088 0.000531 -0.000420 -0.000134 19 20 21 22 1 C 0.070257 0.005522 0.012822 0.003048 2 H 0.007021 -0.002787 0.000184 0.001374 3 H 0.012077 -0.000344 0.001219 0.004756 4 H -0.020601 0.010627 -0.000109 0.001376 5 C -0.605527 0.069663 0.000094 -0.002806 6 C -0.011398 -0.030640 0.034083 -0.154683 7 H 0.024467 0.011471 0.020553 -0.060099 8 H -0.001745 -0.035920 -0.070608 -0.010860 9 C 0.054651 0.009927 0.043655 0.006341 10 H 0.013728 -0.005212 0.013466 -0.001091 11 H -0.003863 0.001473 0.007516 0.003486 12 C 0.011397 0.011557 -0.067618 -0.001017 13 H 0.000136 0.000205 -0.017229 0.015083 14 H 0.001039 0.000084 0.006732 -0.005865 15 C 0.004466 -0.024738 -0.002386 -0.004088 16 H 0.010876 -0.002608 -0.001742 0.000531 17 H -0.002945 0.000723 -0.000424 -0.000420 18 H 0.024351 -0.003543 0.000247 -0.000134 19 O 9.205869 0.117366 -0.007403 0.017370 20 H 0.117366 0.698569 0.004839 0.009251 21 O -0.007403 0.004839 8.644253 -0.207295 22 O 0.017370 0.009251 -0.207295 8.904751 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018864 0.000485 0.000617 0.001493 -0.000157 0.008965 2 H 0.000485 0.002241 -0.000770 0.000730 0.002556 -0.003434 3 H 0.000617 -0.000770 0.001264 -0.000488 -0.001595 0.003291 4 H 0.001493 0.000730 -0.000488 0.001753 0.001381 -0.002196 5 C -0.000157 0.002556 -0.001595 0.001381 0.017775 -0.059118 6 C 0.008965 -0.003434 0.003291 -0.002196 -0.059118 0.890839 7 H 0.001636 -0.002560 0.000782 -0.000367 -0.009155 0.076886 8 H -0.002831 0.001608 -0.000946 -0.000073 0.012399 -0.080172 9 C -0.003289 0.000070 -0.000546 0.000175 0.017784 -0.097906 10 H 0.000183 -0.000014 0.000063 0.000018 0.001058 -0.002669 11 H 0.000305 -0.000009 0.000089 0.000027 0.001865 -0.009979 12 C 0.000614 -0.000094 0.000685 -0.000199 -0.006036 0.030069 13 H -0.000009 0.000033 -0.000094 -0.000004 0.000341 -0.010873 14 H -0.000112 0.000027 -0.000085 0.000002 -0.000246 -0.003274 15 C -0.006797 -0.001776 0.000495 -0.002000 -0.015048 0.015068 16 H -0.000452 -0.000085 -0.000079 0.000071 -0.000013 -0.001895 17 H -0.000359 -0.000655 0.000237 -0.000241 -0.003614 -0.004803 18 H -0.000757 -0.000024 -0.000113 -0.000467 -0.001235 0.002524 19 O 0.000203 -0.000304 -0.000039 0.000113 -0.000814 0.005299 20 H -0.000295 -0.000145 0.000026 -0.000118 -0.005066 0.012650 21 O 0.000579 -0.000160 0.000212 -0.000062 -0.003796 0.028007 22 O -0.003175 0.000783 -0.001540 0.000499 0.017304 -0.132777 7 8 9 10 11 12 1 C 0.001636 -0.002831 -0.003289 0.000183 0.000305 0.000614 2 H -0.002560 0.001608 0.000070 -0.000014 -0.000009 -0.000094 3 H 0.000782 -0.000946 -0.000546 0.000063 0.000089 0.000685 4 H -0.000367 -0.000073 0.000175 0.000018 0.000027 -0.000199 5 C -0.009155 0.012399 0.017784 0.001058 0.001865 -0.006036 6 C 0.076886 -0.080172 -0.097906 -0.002669 -0.009979 0.030069 7 H -0.044644 0.008771 0.001622 -0.000424 0.003238 0.000094 8 H 0.008771 -0.087033 0.017495 0.001361 -0.002019 -0.006011 9 C 0.001622 0.017495 0.008035 -0.001790 0.018902 -0.014174 10 H -0.000424 0.001361 -0.001790 -0.002411 0.001586 -0.000631 11 H 0.003238 -0.002019 0.018902 0.001586 0.022661 -0.006606 12 C 0.000094 -0.006011 -0.014174 -0.000631 -0.006606 0.069383 13 H -0.001241 0.002322 0.004184 -0.000093 -0.001412 -0.003138 14 H -0.001225 0.001339 0.001442 0.000432 -0.001459 -0.000848 15 C -0.001093 -0.001061 -0.001561 0.000016 -0.000923 0.000803 16 H -0.000148 0.000364 -0.000024 -0.000047 -0.000533 -0.000196 17 H 0.001970 -0.000640 0.000142 -0.000063 -0.000176 0.000185 18 H -0.000453 0.000154 -0.000310 -0.000079 0.000010 0.000054 19 O -0.000066 0.000121 -0.000842 -0.000041 0.000012 0.000917 20 H 0.000117 0.000787 -0.000539 -0.000134 0.000137 0.000207 21 O 0.002547 -0.003257 -0.007202 -0.000987 0.001018 -0.014614 22 O -0.018466 -0.004021 0.024928 0.001039 -0.000049 -0.009764 13 14 15 16 17 18 1 C -0.000009 -0.000112 -0.006797 -0.000452 -0.000359 -0.000757 2 H 0.000033 0.000027 -0.001776 -0.000085 -0.000655 -0.000024 3 H -0.000094 -0.000085 0.000495 -0.000079 0.000237 -0.000113 4 H -0.000004 0.000002 -0.002000 0.000071 -0.000241 -0.000467 5 C 0.000341 -0.000246 -0.015048 -0.000013 -0.003614 -0.001235 6 C -0.010873 -0.003274 0.015068 -0.001895 -0.004803 0.002524 7 H -0.001241 -0.001225 -0.001093 -0.000148 0.001970 -0.000453 8 H 0.002322 0.001339 -0.001061 0.000364 -0.000640 0.000154 9 C 0.004184 0.001442 -0.001561 -0.000024 0.000142 -0.000310 10 H -0.000093 0.000432 0.000016 -0.000047 -0.000063 -0.000079 11 H -0.001412 -0.001459 -0.000923 -0.000533 -0.000176 0.000010 12 C -0.003138 -0.000848 0.000803 -0.000196 0.000185 0.000054 13 H 0.001224 0.001415 -0.000002 0.000042 0.000004 -0.000015 14 H 0.001415 -0.001373 0.000045 0.000054 -0.000001 0.000000 15 C -0.000002 0.000045 0.052408 0.000064 0.004406 0.005589 16 H 0.000042 0.000054 0.000064 0.000514 0.001341 -0.000864 17 H 0.000004 -0.000001 0.004406 0.001341 0.002586 -0.001446 18 H -0.000015 0.000000 0.005589 -0.000864 -0.001446 0.007594 19 O 0.000048 -0.000032 -0.002528 0.000029 0.000284 -0.001239 20 H -0.000130 -0.000196 -0.000004 -0.000082 0.000146 -0.000011 21 O -0.000986 0.000382 -0.000246 -0.000139 0.000007 -0.000001 22 O 0.004714 0.001261 -0.000183 0.000408 -0.000107 -0.000062 19 20 21 22 1 C 0.000203 -0.000295 0.000579 -0.003175 2 H -0.000304 -0.000145 -0.000160 0.000783 3 H -0.000039 0.000026 0.000212 -0.001540 4 H 0.000113 -0.000118 -0.000062 0.000499 5 C -0.000814 -0.005066 -0.003796 0.017304 6 C 0.005299 0.012650 0.028007 -0.132777 7 H -0.000066 0.000117 0.002547 -0.018466 8 H 0.000121 0.000787 -0.003257 -0.004021 9 C -0.000842 -0.000539 -0.007202 0.024928 10 H -0.000041 -0.000134 -0.000987 0.001039 11 H 0.000012 0.000137 0.001018 -0.000049 12 C 0.000917 0.000207 -0.014614 -0.009764 13 H 0.000048 -0.000130 -0.000986 0.004714 14 H -0.000032 -0.000196 0.000382 0.001261 15 C -0.002528 -0.000004 -0.000246 -0.000183 16 H 0.000029 -0.000082 -0.000139 0.000408 17 H 0.000284 0.000146 0.000007 -0.000107 18 H -0.001239 -0.000011 -0.000001 -0.000062 19 O 0.005472 0.001156 0.000421 -0.003082 20 H 0.001156 -0.001841 0.001331 -0.004330 21 O 0.000421 0.001331 0.073536 -0.029614 22 O -0.003082 -0.004330 -0.029614 0.500953 Mulliken charges and spin densities: 1 2 1 C -1.635846 0.015708 2 H 0.270084 -0.001497 3 H 0.268081 0.001465 4 H 0.252212 0.000045 5 C 2.343833 -0.033431 6 C -0.727840 0.664500 7 H 0.558101 0.017820 8 H 0.573617 -0.141344 9 C -0.485422 -0.033403 10 H 0.284947 -0.003629 11 H 0.277885 0.026687 12 C -0.248370 0.040700 13 H 0.248102 -0.003671 14 H 0.265934 -0.002452 15 C -1.320640 0.045672 16 H 0.273246 -0.001670 17 H 0.264779 -0.000799 18 H 0.238234 0.008848 19 O -0.921589 0.005087 20 H 0.154512 0.003668 21 O -0.414849 0.046976 22 O -0.519010 0.344718 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.845470 0.015721 5 C 2.343833 -0.033431 6 C -0.169740 0.682321 9 C 0.077410 -0.010345 12 C 0.265666 0.034577 15 C -0.544381 0.052051 19 O -0.767076 0.008755 21 O -0.414849 0.046976 22 O 0.054606 0.203375 APT charges: 1 1 C -2.540269 2 H 0.702120 3 H 0.378124 4 H 0.864435 5 C 2.013305 6 C -0.982523 7 H 0.688576 8 H 0.574708 9 C -0.859153 10 H 0.478895 11 H 0.735606 12 C -1.441043 13 H 0.740614 14 H 0.805213 15 C -2.683281 16 H 0.433709 17 H 0.628609 18 H 0.882291 19 O -1.098603 20 H 0.502054 21 O -0.341167 22 O -0.482221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.595590 5 C 2.013305 6 C -0.293947 9 C 0.355349 12 C 0.104784 15 C -0.738672 19 O -0.596549 21 O -0.341167 22 O 0.092488 Electronic spatial extent (au): = 1396.3043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0743 Y= 2.2154 Z= -2.0404 Tot= 3.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9453 YY= -55.9027 ZZ= -57.6944 XY= 6.5627 XZ= 1.6758 YZ= -1.3093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7644 YY= 1.2781 ZZ= -0.5136 XY= 6.5627 XZ= 1.6758 YZ= -1.3093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2927 YYY= -1.3839 ZZZ= -0.2699 XYY= 0.9486 XXY= 12.8512 XXZ= -3.3654 XZZ= 7.2391 YZZ= -2.7957 YYZ= 5.1120 XYZ= 0.1755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1148.4033 YYYY= -422.3921 ZZZZ= -221.1487 XXXY= 25.7136 XXXZ= -10.1740 YYYX= 2.6841 YYYZ= -3.9966 ZZZX= 9.5504 ZZZY= -7.2988 XXYY= -268.7860 XXZZ= -237.5104 YYZZ= -103.4042 XXYZ= 2.4493 YYXZ= 0.3709 ZZXY= -0.6108 N-N= 5.057168046972D+02 E-N=-2.091452547895D+03 KE= 4.589490215209D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.285 -4.083 102.977 6.138 0.507 94.799 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00676 7.59482 2.71002 2.53336 2 H(1) -0.00010 -0.45558 -0.16256 -0.15197 3 H(1) -0.00026 -1.15402 -0.41178 -0.38494 4 H(1) -0.00023 -1.01989 -0.36392 -0.34020 5 C(13) -0.01374 -15.45147 -5.51347 -5.15406 6 C(13) 0.06843 76.92537 27.44888 25.65954 7 H(1) -0.00521 -23.30323 -8.31517 -7.77312 8 H(1) -0.02309 -103.20857 -36.82738 -34.42667 9 C(13) -0.00373 -4.19523 -1.49696 -1.39938 10 H(1) 0.00038 1.69467 0.60470 0.56528 11 H(1) 0.01613 72.11144 25.73115 24.05379 12 C(13) 0.00724 8.13593 2.90310 2.71385 13 H(1) -0.00003 -0.11257 -0.04017 -0.03755 14 H(1) -0.00046 -2.04393 -0.72932 -0.68178 15 C(13) 0.02743 30.83314 11.00203 10.28483 16 H(1) -0.00051 -2.29571 -0.81916 -0.76576 17 H(1) -0.00008 -0.34304 -0.12240 -0.11442 18 H(1) 0.00375 16.77301 5.98503 5.59487 19 O(17) 0.00570 -3.45799 -1.23390 -1.15346 20 H(1) -0.00001 -0.06458 -0.02304 -0.02154 21 O(17) 0.01604 -9.72548 -3.47029 -3.24407 22 O(17) 0.03277 -19.86773 -7.08930 -6.62716 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008903 -0.001271 -0.007631 2 Atom 0.004210 -0.001528 -0.002682 3 Atom 0.001734 0.004281 -0.006015 4 Atom 0.003304 -0.000850 -0.002454 5 Atom 0.012470 -0.011290 -0.001180 6 Atom -0.057450 0.402169 -0.344719 7 Atom -0.032687 -0.016339 0.049026 8 Atom 0.072071 0.027003 -0.099074 9 Atom -0.009361 0.031250 -0.021889 10 Atom -0.005865 0.003594 0.002271 11 Atom -0.005089 0.007773 -0.002684 12 Atom 0.036209 -0.004367 -0.031842 13 Atom 0.003806 -0.001369 -0.002437 14 Atom 0.001742 0.002223 -0.003965 15 Atom 0.018932 0.003742 -0.022674 16 Atom 0.000277 0.003704 -0.003981 17 Atom 0.004756 -0.003315 -0.001441 18 Atom 0.004026 -0.001847 -0.002179 19 Atom -0.003367 -0.016639 0.020007 20 Atom -0.002551 -0.004759 0.007310 21 Atom 0.312702 -0.120044 -0.192658 22 Atom 0.903447 -0.133457 -0.769991 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.011745 0.003257 0.002499 2 Atom 0.004128 0.003565 0.001843 3 Atom 0.006190 -0.000694 -0.000841 4 Atom 0.002762 -0.001405 -0.000620 5 Atom -0.010027 -0.020558 0.006508 6 Atom -0.498659 0.096616 -0.149832 7 Atom -0.020178 0.009019 0.002049 8 Atom -0.152084 0.048323 -0.035571 9 Atom -0.012608 0.003119 0.002659 10 Atom 0.001057 0.002349 0.007824 11 Atom 0.005334 -0.000666 -0.002567 12 Atom -0.028830 0.016014 -0.006097 13 Atom 0.003934 -0.004509 -0.003074 14 Atom 0.004890 0.003707 0.003076 15 Atom -0.036237 -0.010124 0.008309 16 Atom -0.003768 -0.002730 0.004598 17 Atom -0.005417 0.003510 -0.002967 18 Atom -0.000058 -0.004157 -0.001102 19 Atom 0.000424 -0.016258 -0.004830 20 Atom 0.000044 -0.005535 -0.004723 21 Atom -0.154945 -0.017369 -0.034535 22 Atom -1.070095 0.187937 -0.104001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.221 -0.436 -0.407 -0.4676 0.8129 -0.3472 1 C(13) Bbb -0.0082 -1.099 -0.392 -0.367 -0.3204 0.2102 0.9237 Bcc 0.0173 2.320 0.828 0.774 0.8238 0.5432 0.1622 Baa -0.0042 -2.244 -0.801 -0.749 -0.3295 -0.1353 0.9344 2 H(1) Bbb -0.0037 -1.966 -0.702 -0.656 -0.4523 0.8913 -0.0305 Bcc 0.0079 4.211 1.502 1.405 0.8288 0.4327 0.3549 Baa -0.0061 -3.250 -1.160 -1.084 0.0463 0.0533 0.9975 3 H(1) Bbb -0.0033 -1.767 -0.631 -0.590 0.7749 -0.6320 -0.0022 Bcc 0.0094 5.018 1.791 1.674 0.6303 0.7731 -0.0705 Baa -0.0028 -1.483 -0.529 -0.495 0.2360 -0.0256 0.9714 4 H(1) Bbb -0.0022 -1.184 -0.422 -0.395 -0.4180 0.8997 0.1253 Bcc 0.0050 2.667 0.952 0.890 0.8772 0.4357 -0.2016 Baa -0.0162 -2.177 -0.777 -0.726 0.6233 0.3336 0.7073 5 C(13) Bbb -0.0145 -1.942 -0.693 -0.648 0.0066 0.9022 -0.4314 Bcc 0.0307 4.120 1.470 1.374 0.7820 -0.2735 -0.5601 Baa -0.3768 -50.565 -18.043 -16.867 0.8438 0.5053 -0.1808 6 C(13) Bbb -0.3736 -50.138 -17.891 -16.724 0.0691 0.2318 0.9703 Bcc 0.7504 100.703 35.933 33.591 -0.5323 0.8312 -0.1607 Baa -0.0471 -25.109 -8.959 -8.375 0.8297 0.5509 -0.0896 7 H(1) Bbb -0.0030 -1.574 -0.562 -0.525 -0.5474 0.8345 0.0621 Bcc 0.0500 26.683 9.521 8.901 0.1090 -0.0024 0.9940 Baa -0.1129 -60.223 -21.489 -20.088 -0.4285 -0.2446 0.8698 8 H(1) Bbb -0.1018 -54.326 -19.385 -18.121 0.5105 0.7287 0.4564 Bcc 0.2147 114.549 40.874 38.209 0.7455 -0.6396 0.1873 Baa -0.0233 -3.125 -1.115 -1.042 -0.3189 -0.1196 0.9402 9 C(13) Bbb -0.0116 -1.558 -0.556 -0.520 0.9080 0.2460 0.3392 Bcc 0.0349 4.683 1.671 1.562 -0.2719 0.9619 0.0301 Baa -0.0067 -3.600 -1.285 -1.201 0.8684 0.2396 -0.4341 10 H(1) Bbb -0.0044 -2.331 -0.832 -0.778 -0.4760 0.6477 -0.5949 Bcc 0.0111 5.931 2.116 1.978 0.1386 0.7232 0.6766 Baa -0.0070 -3.750 -1.338 -1.251 0.9355 -0.3479 -0.0621 11 H(1) Bbb -0.0032 -1.712 -0.611 -0.571 0.1270 0.1668 0.9778 Bcc 0.0102 5.462 1.949 1.822 0.3298 0.9226 -0.2003 Baa -0.0354 -4.754 -1.696 -1.586 -0.2248 -0.0174 0.9742 12 C(13) Bbb -0.0191 -2.563 -0.915 -0.855 0.4325 0.8941 0.1158 Bcc 0.0545 7.318 2.611 2.441 0.8731 -0.4474 0.1935 Baa -0.0053 -2.803 -1.000 -0.935 0.2377 0.4433 0.8643 13 H(1) Bbb -0.0033 -1.787 -0.638 -0.596 -0.5795 0.7788 -0.2401 Bcc 0.0086 4.590 1.638 1.531 0.7795 0.4438 -0.4420 Baa -0.0059 -3.131 -1.117 -1.044 -0.3659 -0.1293 0.9216 14 H(1) Bbb -0.0028 -1.506 -0.537 -0.502 -0.6590 0.7353 -0.1585 Bcc 0.0087 4.637 1.655 1.547 0.6572 0.6653 0.3542 Baa -0.0257 -3.448 -1.230 -1.150 0.6144 0.7832 -0.0953 15 C(13) Bbb -0.0250 -3.356 -1.197 -1.119 0.1968 -0.0351 0.9798 Bcc 0.0507 6.803 2.428 2.269 0.7641 -0.6207 -0.1757 Baa -0.0063 -3.356 -1.197 -1.119 0.1776 -0.3553 0.9177 16 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.8528 0.5209 0.0367 Bcc 0.0084 4.498 1.605 1.501 -0.4911 0.7761 0.3955 Baa -0.0064 -3.397 -1.212 -1.133 0.3420 0.8926 0.2938 17 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 -0.4724 -0.1070 0.8749 Bcc 0.0093 4.983 1.778 1.662 0.8124 -0.4380 0.3850 Baa -0.0046 -2.472 -0.882 -0.824 0.4084 0.3432 0.8459 18 H(1) Bbb -0.0015 -0.802 -0.286 -0.267 -0.2026 0.9376 -0.2826 Bcc 0.0061 3.273 1.168 1.092 0.8900 0.0560 -0.4524 Baa -0.0176 1.276 0.455 0.426 0.2181 0.9517 0.2163 19 O(17) Bbb -0.0111 0.807 0.288 0.269 0.8660 -0.2909 0.4068 Bcc 0.0288 -2.083 -0.743 -0.695 -0.4501 -0.0986 0.8875 Baa -0.0074 -3.936 -1.405 -1.313 0.4837 0.7635 0.4278 20 H(1) Bbb -0.0036 -1.932 -0.689 -0.644 0.7954 -0.5874 0.1490 Bcc 0.0110 5.868 2.094 1.957 -0.3651 -0.2683 0.8915 Baa -0.2211 16.001 5.710 5.337 0.1903 0.5658 0.8023 21 O(17) Bbb -0.1414 10.231 3.651 3.413 0.2386 0.7661 -0.5969 Bcc 0.3625 -26.232 -9.360 -8.750 0.9523 -0.3050 -0.0108 Baa -0.8105 58.647 20.927 19.563 0.5015 0.7187 -0.4816 22 O(17) Bbb -0.7830 56.660 20.218 18.900 0.1896 0.4518 0.8717 Bcc 1.5935 -115.307 -41.144 -38.462 0.8441 -0.5285 0.0904 --------------------------------------------------------------------------------- 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 0.000731450 0.000652360 -0.000006226 2 1 0.001092119 0.000308311 0.003778554 3 1 -0.001540995 0.003509307 -0.000068645 4 1 0.003342634 0.001308678 -0.001621292 5 6 0.000168577 -0.000834204 0.005684446 6 6 -0.001307682 0.004339425 0.000235547 7 1 0.000353541 -0.000319967 0.003907856 8 1 0.010685988 -0.005888605 0.002717375 9 6 0.000803655 -0.000767154 -0.000406021 10 1 0.000800279 -0.001278049 -0.003138170 11 1 -0.000549463 -0.004071647 0.002202578 12 6 -0.002263582 -0.006452433 0.003372879 13 1 -0.001812793 0.000581901 0.002742303 14 1 -0.002626266 -0.001773311 -0.002218458 15 6 0.000989758 -0.000923622 -0.000416002 16 1 -0.000872625 -0.003216292 -0.001339193 17 1 0.001324102 -0.001044088 0.003326142 18 1 0.003482452 0.000236663 -0.002065089 19 8 0.006334935 -0.007406161 -0.007463198 20 1 -0.007637843 0.008635358 -0.002636912 21 8 -0.007168550 -0.002061791 -0.012822420 22 8 -0.004329693 0.016465321 0.006233946 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465321 RMS 0.004397283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015237387 RMS 0.003422292 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19598 0.00167 0.00233 0.00308 0.00442 Eigenvalues --- 0.00741 0.01071 0.02283 0.02777 0.03770 Eigenvalues --- 0.04284 0.04342 0.04392 0.04432 0.04518 Eigenvalues --- 0.04621 0.04741 0.06476 0.07036 0.07275 Eigenvalues --- 0.07454 0.09082 0.09792 0.10143 0.11422 Eigenvalues --- 0.11829 0.12177 0.12350 0.13473 0.14191 Eigenvalues --- 0.14683 0.15988 0.17281 0.18073 0.18793 Eigenvalues --- 0.20432 0.22601 0.23158 0.25086 0.25914 Eigenvalues --- 0.26425 0.27761 0.28944 0.31123 0.31940 Eigenvalues --- 0.32725 0.32930 0.33030 0.33080 0.33204 Eigenvalues --- 0.33252 0.33524 0.33547 0.33711 0.33872 Eigenvalues --- 0.35209 0.47937 0.49207 0.70463 1.40889 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.93998 -0.15661 -0.13026 -0.11171 -0.07401 A35 D28 A23 D32 D15 1 -0.06527 0.06149 0.05629 -0.05601 -0.05449 RFO step: Lambda0=4.041042066D-04 Lambda=-3.40062317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03932608 RMS(Int)= 0.00049044 Iteration 2 RMS(Cart)= 0.00064598 RMS(Int)= 0.00001782 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07274 -0.00388 0.00000 -0.01156 -0.01156 2.06118 R2 2.07300 -0.00371 0.00000 -0.01094 -0.01094 2.06206 R3 2.06918 -0.00388 0.00000 -0.01103 -0.01103 2.05815 R4 2.90614 -0.00710 0.00000 -0.02034 -0.02034 2.88581 R5 2.88423 -0.00791 0.00000 -0.01427 -0.01427 2.86995 R6 2.90801 -0.00690 0.00000 -0.02249 -0.02249 2.88553 R7 2.71799 -0.01024 0.00000 -0.03108 -0.03108 2.68690 R8 2.06861 -0.00392 0.00000 -0.01105 -0.01105 2.05756 R9 2.86267 -0.00816 0.00000 -0.01981 -0.01981 2.84285 R10 2.20296 -0.01250 0.00000 0.03066 0.03066 2.23362 R11 2.06801 -0.00346 0.00000 -0.00979 -0.00979 2.05822 R12 2.07996 -0.00459 0.00000 -0.01515 -0.01515 2.06481 R13 2.92778 -0.00737 0.00000 -0.01846 -0.01846 2.90932 R14 2.07319 -0.00328 0.00000 -0.00863 -0.00863 2.06456 R15 2.06894 -0.00380 0.00000 -0.01125 -0.01125 2.05769 R16 2.69284 -0.00934 0.00000 -0.02767 -0.02767 2.66517 R17 2.06849 -0.00353 0.00000 -0.01010 -0.01010 2.05839 R18 2.07006 -0.00369 0.00000 -0.01080 -0.01080 2.05926 R19 2.07086 -0.00401 0.00000 -0.01135 -0.01135 2.05951 R20 1.83793 -0.01176 0.00000 -0.02353 -0.02353 1.81440 R21 2.69290 -0.01524 0.00000 -0.06694 -0.06694 2.62596 A1 1.88349 0.00086 0.00000 0.00449 0.00447 1.88796 A2 1.89403 0.00068 0.00000 0.00302 0.00302 1.89704 A3 1.94186 -0.00069 0.00000 -0.00302 -0.00302 1.93884 A4 1.88900 0.00088 0.00000 0.00433 0.00432 1.89332 A5 1.93615 -0.00105 0.00000 -0.00695 -0.00696 1.92918 A6 1.91786 -0.00058 0.00000 -0.00137 -0.00138 1.91648 A7 1.93118 -0.00024 0.00000 -0.00765 -0.00765 1.92353 A8 1.92813 0.00044 0.00000 0.00195 0.00190 1.93003 A9 1.91927 0.00000 0.00000 0.00228 0.00223 1.92150 A10 1.92745 -0.00043 0.00000 -0.00385 -0.00385 1.92360 A11 1.92570 -0.00036 0.00000 -0.00361 -0.00360 1.92210 A12 1.82978 0.00063 0.00000 0.01188 0.01187 1.84165 A13 1.98982 0.00084 0.00000 0.00026 0.00021 1.99003 A14 2.08438 -0.00146 0.00000 -0.01091 -0.01095 2.07343 A15 2.01383 0.00076 0.00000 0.00137 0.00131 2.01515 A16 1.91137 0.00114 0.00000 0.00115 0.00109 1.91246 A17 1.93754 0.00016 0.00000 0.00299 0.00302 1.94056 A18 1.95344 -0.00340 0.00000 -0.01283 -0.01285 1.94059 A19 1.89296 -0.00026 0.00000 0.00353 0.00353 1.89649 A20 1.88853 0.00042 0.00000 -0.00325 -0.00328 1.88525 A21 1.87827 0.00202 0.00000 0.00877 0.00879 1.88706 A22 1.95281 -0.00034 0.00000 -0.00642 -0.00643 1.94638 A23 1.94315 -0.00007 0.00000 -0.00126 -0.00125 1.94191 A24 1.90692 -0.00150 0.00000 -0.00713 -0.00714 1.89978 A25 1.91684 0.00021 0.00000 0.00019 0.00015 1.91699 A26 1.90814 0.00106 0.00000 0.00398 0.00393 1.91207 A27 1.83186 0.00072 0.00000 0.01184 0.01183 1.84370 A28 1.93324 -0.00071 0.00000 -0.00276 -0.00277 1.93047 A29 1.93517 -0.00054 0.00000 -0.00372 -0.00373 1.93144 A30 1.91001 -0.00056 0.00000 0.00089 0.00089 1.91090 A31 1.89958 0.00059 0.00000 0.00138 0.00137 1.90095 A32 1.88758 0.00071 0.00000 0.00281 0.00281 1.89039 A33 1.89728 0.00057 0.00000 0.00165 0.00165 1.89893 A34 1.90134 -0.00218 0.00000 -0.00284 -0.00284 1.89850 A35 1.87059 -0.00096 0.00000 0.00696 0.00696 1.87756 A36 1.75053 -0.00019 0.00000 0.00799 0.00799 1.75852 D1 -1.03891 -0.00005 0.00000 -0.00123 -0.00123 -1.04014 D2 1.10110 -0.00046 0.00000 -0.01001 -0.01001 1.09109 D3 3.11251 0.00056 0.00000 0.00687 0.00687 3.11938 D4 1.05808 -0.00013 0.00000 -0.00224 -0.00224 1.05585 D5 -3.08509 -0.00053 0.00000 -0.01102 -0.01102 -3.09611 D6 -1.07368 0.00048 0.00000 0.00586 0.00586 -1.06782 D7 -3.13697 -0.00007 0.00000 -0.00215 -0.00215 -3.13912 D8 -0.99696 -0.00048 0.00000 -0.01093 -0.01093 -1.00789 D9 1.01445 0.00054 0.00000 0.00595 0.00595 1.02040 D10 0.86031 -0.00013 0.00000 0.00189 0.00189 0.86220 D11 -2.94121 0.00040 0.00000 -0.01105 -0.01104 -2.95225 D12 -1.28010 -0.00023 0.00000 0.00729 0.00727 -1.27283 D13 1.20157 0.00030 0.00000 -0.00566 -0.00566 1.19591 D14 2.98831 -0.00054 0.00000 -0.00280 -0.00280 2.98551 D15 -0.81321 -0.00001 0.00000 -0.01574 -0.01573 -0.82894 D16 3.11421 0.00035 0.00000 0.00799 0.00800 3.12221 D17 -1.05809 0.00025 0.00000 0.00538 0.00540 -1.05269 D18 1.03466 0.00026 0.00000 0.00567 0.00568 1.04034 D19 -1.02679 0.00005 0.00000 -0.00300 -0.00300 -1.02979 D20 1.08410 -0.00004 0.00000 -0.00561 -0.00560 1.07850 D21 -3.10634 -0.00004 0.00000 -0.00532 -0.00532 -3.11166 D22 1.04734 -0.00023 0.00000 -0.00243 -0.00245 1.04489 D23 -3.12496 -0.00033 0.00000 -0.00504 -0.00505 -3.13001 D24 -1.03222 -0.00032 0.00000 -0.00476 -0.00477 -1.03698 D25 1.13375 -0.00026 0.00000 0.01433 0.01432 1.14807 D26 -1.00127 0.00028 0.00000 0.02481 0.02481 -0.97645 D27 -3.07657 0.00061 0.00000 0.02442 0.02444 -3.05213 D28 0.19020 -0.00033 0.00000 -0.02969 -0.02969 0.16051 D29 -1.89955 -0.00084 0.00000 -0.03670 -0.03670 -1.93626 D30 2.28451 -0.00122 0.00000 -0.04122 -0.04122 2.24329 D31 2.66322 0.00022 0.00000 -0.04329 -0.04329 2.61993 D32 0.57347 -0.00029 0.00000 -0.05030 -0.05030 0.52317 D33 -1.52565 -0.00067 0.00000 -0.05482 -0.05481 -1.58047 D34 1.21367 -0.00022 0.00000 0.00457 0.00455 1.21823 D35 -2.91714 -0.00024 0.00000 -0.00081 -0.00083 -2.91798 D36 -0.90187 -0.00031 0.00000 0.00860 0.00857 -0.89330 D37 -2.96189 -0.00064 0.00000 -0.00413 -0.00411 -2.96600 D38 -0.80952 -0.00066 0.00000 -0.00951 -0.00949 -0.81901 D39 1.20576 -0.00072 0.00000 -0.00010 -0.00009 1.20566 D40 -0.91968 0.00035 0.00000 0.00298 0.00300 -0.91669 D41 1.23268 0.00033 0.00000 -0.00240 -0.00239 1.23030 D42 -3.03522 0.00026 0.00000 0.00701 0.00701 -3.02821 D43 1.22415 -0.00038 0.00000 0.00707 0.00708 1.23122 D44 -0.91830 0.00033 0.00000 0.01705 0.01708 -0.90122 D45 -2.97358 -0.00082 0.00000 0.00854 0.00850 -2.96508 D46 -0.88030 0.00025 0.00000 0.01690 0.01690 -0.86340 Item Value Threshold Converged? Maximum Force 0.015237 0.000450 NO RMS Force 0.003422 0.000300 NO Maximum Displacement 0.147373 0.001800 NO RMS Displacement 0.039295 0.001200 NO Predicted change in Energy=-1.540223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030705 -1.308067 -0.526005 2 1 0 -2.284066 -1.188972 -1.580195 3 1 0 -1.361716 -2.164937 -0.431477 4 1 0 -2.942803 -1.519172 0.030509 5 6 0 -1.367989 -0.047673 0.025592 6 6 0 -0.096297 0.257298 -0.746601 7 1 0 -0.221000 0.245847 -1.828189 8 1 0 0.689033 -0.821011 -0.567068 9 6 0 0.840306 1.307533 -0.214698 10 1 0 0.525968 1.604285 0.785003 11 1 0 0.846929 2.192097 -0.856091 12 6 0 2.280970 0.772699 -0.121730 13 1 0 2.717724 0.623450 -1.111967 14 1 0 2.912463 1.438851 0.464040 15 6 0 -2.326678 1.138597 -0.047034 16 1 0 -1.861263 2.033396 0.364295 17 1 0 -2.618572 1.334522 -1.078486 18 1 0 -3.221256 0.919273 0.535539 19 8 0 -1.073664 -0.214940 1.406549 20 1 0 -0.408646 -0.901165 1.499888 21 8 0 2.268177 -0.451781 0.577957 22 8 0 1.668421 -1.398378 -0.243770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090730 0.000000 3 H 1.091196 1.767141 0.000000 4 H 1.089126 1.771252 1.769259 0.000000 5 C 1.527103 2.172628 2.166047 2.155313 0.000000 6 C 2.498192 2.751892 2.750965 3.444175 1.518714 7 H 2.717603 2.525163 3.010634 3.738752 2.199600 8 H 2.763310 3.162457 2.455625 3.746300 2.276102 9 C 3.896278 4.225970 4.117517 4.728880 2.602094 10 H 4.091101 4.614405 4.387506 4.728384 2.625403 11 H 4.543224 4.664664 4.903280 5.377886 3.271055 12 C 4.804536 5.178303 4.689862 5.706457 3.742942 13 H 5.159621 5.340601 4.987986 6.159355 4.293891 14 H 5.741137 6.171569 5.661965 6.574343 4.552391 15 C 2.510613 2.787468 3.462988 2.729352 1.526956 16 H 3.462184 3.787276 4.302185 3.728523 2.165383 17 H 2.762987 2.594538 3.774191 3.078728 2.166427 18 H 2.739585 3.130391 3.728988 2.505714 2.151656 19 O 2.417771 3.366667 2.695144 2.662365 1.421847 20 H 2.626954 3.617588 2.497125 2.993820 1.955080 21 O 4.520215 5.091560 4.138839 5.347274 3.700016 22 O 3.710977 4.177563 3.131227 4.620954 3.334179 6 7 8 9 10 6 C 0.000000 7 H 1.088813 0.000000 8 H 1.346003 1.885940 0.000000 9 C 1.504374 2.203838 2.162811 0.000000 10 H 2.132463 3.038435 2.781501 1.089161 0.000000 11 H 2.155252 2.423497 3.031054 1.092649 1.772492 12 C 2.511474 3.073992 2.296193 1.539547 2.143299 13 H 2.861167 3.048222 2.549308 2.190379 3.060119 14 H 3.451718 4.061546 3.333737 2.184437 2.413658 15 C 2.498136 2.898861 3.633870 3.175915 3.007780 16 H 2.739292 3.269981 3.939427 2.856674 2.461707 17 H 2.762685 2.737812 3.980970 3.565206 3.665173 18 H 3.442014 3.878433 4.419806 4.148480 3.817481 19 O 2.411288 3.376817 2.714699 2.934220 2.500944 20 H 2.546824 3.525187 2.341716 3.062358 2.768003 21 O 2.801426 3.531604 1.985223 2.400480 2.702881 22 O 2.471504 2.963743 1.181980 2.829942 3.373360 11 12 13 14 15 11 H 0.000000 12 C 2.147196 0.000000 13 H 2.454791 1.092519 0.000000 14 H 2.564479 1.088884 1.785104 0.000000 15 C 3.440380 4.622757 5.181259 5.272565 0.000000 16 H 2.974699 4.357026 5.013424 4.811641 1.089251 17 H 3.576953 5.023598 5.383567 5.743049 1.089716 18 H 4.484066 5.543282 6.170354 6.156101 1.089846 19 O 3.821263 3.816365 4.628223 4.417302 2.348406 20 H 4.085998 3.558863 4.349762 4.192663 3.198819 21 O 3.326640 1.410346 2.052817 2.000643 4.902307 22 O 3.733804 2.259133 2.437743 3.177814 4.736641 16 17 18 19 20 16 H 0.000000 17 H 1.773008 0.000000 18 H 1.766402 1.772212 0.000000 19 O 2.600311 3.311037 2.580164 0.000000 20 H 3.465735 4.065720 3.486365 0.960139 0.000000 21 O 4.824317 5.460311 5.658221 3.451169 2.866581 22 O 4.960391 5.152067 5.466971 3.412201 2.757132 21 22 21 O 0.000000 22 O 1.389600 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 -2.033481 -1.288539 -0.540516 2 1 0 -2.295244 -1.146726 -1.589831 3 1 0 -1.367377 -2.149903 -0.469346 4 1 0 -2.941729 -1.507327 0.019318 5 6 0 -1.360751 -0.042492 0.031188 6 6 0 -0.094350 0.273111 -0.745416 7 1 0 -0.228250 0.284446 -1.825905 8 1 0 0.687865 -0.811869 -0.594808 9 6 0 0.851192 1.308331 -0.200062 10 1 0 0.546594 1.585717 0.808179 11 1 0 0.856160 2.205881 -0.823169 12 6 0 2.290297 0.765807 -0.130428 13 1 0 2.718015 0.635197 -1.127221 14 1 0 2.929560 1.417168 0.463492 15 6 0 -2.314951 1.148933 -0.008839 16 1 0 -1.842260 2.033161 0.416804 17 1 0 -2.614725 1.367249 -1.033511 18 1 0 -3.205494 0.921320 0.576729 19 8 0 -1.055466 -0.239363 1.405848 20 1 0 -0.392614 -0.930079 1.479373 21 8 0 2.278203 -0.472759 0.544024 22 8 0 1.667483 -1.399772 -0.291831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6880320 1.0774880 0.9465955 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 512.1420998835 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 = 512.1269028575 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008640 -0.002353 0.002317 Ang= -1.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005162384 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 -0.000050979 -0.000072809 -0.000096046 2 1 -0.000014102 0.000008909 -0.000022700 3 1 0.000012922 -0.000020455 -0.000008429 4 1 -0.000017097 -0.000013079 0.000021899 5 6 -0.000147888 0.000186824 -0.000189769 6 6 -0.000301185 0.000169192 -0.000320825 7 1 -0.000243528 0.000203637 0.000004996 8 1 0.000029357 -0.000279735 -0.000036438 9 6 0.000000146 0.000181680 0.000111894 10 1 -0.000058202 0.000127731 -0.000051345 11 1 0.000108540 -0.000002416 -0.000087578 12 6 0.000121608 0.000382088 0.000035769 13 1 -0.000017204 -0.000013322 -0.000001631 14 1 0.000036201 0.000033641 -0.000017833 15 6 -0.000101213 0.000079254 -0.000002680 16 1 0.000000548 0.000013158 0.000003339 17 1 0.000009183 0.000004274 -0.000019750 18 1 -0.000043001 0.000015026 0.000010619 19 8 -0.000295416 0.000127355 0.000377760 20 1 0.000381623 -0.000245582 0.000070320 21 8 0.000441417 0.000563894 0.000826787 22 8 0.000148269 -0.001449265 -0.000608360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449265 RMS 0.000273412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464889 RMS 0.000528507 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19176 -0.00113 0.00224 0.00306 0.00423 Eigenvalues --- 0.00733 0.01010 0.02253 0.02759 0.03770 Eigenvalues --- 0.04277 0.04343 0.04392 0.04432 0.04518 Eigenvalues --- 0.04620 0.04740 0.06463 0.07036 0.07275 Eigenvalues --- 0.07455 0.09081 0.09793 0.10143 0.11423 Eigenvalues --- 0.11829 0.12176 0.12348 0.13474 0.14191 Eigenvalues --- 0.14682 0.15989 0.17293 0.18079 0.18795 Eigenvalues --- 0.20465 0.22620 0.23395 0.25087 0.25949 Eigenvalues --- 0.26425 0.27753 0.29051 0.31183 0.31950 Eigenvalues --- 0.32725 0.32930 0.33030 0.33079 0.33204 Eigenvalues --- 0.33254 0.33528 0.33543 0.33707 0.33885 Eigenvalues --- 0.35381 0.48027 0.49322 0.70488 1.41977 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.94269 -0.14635 -0.12762 -0.10805 -0.07357 D28 A35 A23 D15 A17 1 0.06761 -0.06458 0.05599 -0.05304 0.05231 RFO step: Lambda0=1.079208155D-05 Lambda=-1.21448588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10957029 RMS(Int)= 0.01569281 Iteration 2 RMS(Cart)= 0.03494692 RMS(Int)= 0.00041614 Iteration 3 RMS(Cart)= 0.00063260 RMS(Int)= 0.00003048 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06118 0.00002 0.00000 -0.00007 -0.00007 2.06112 R2 2.06206 0.00002 0.00000 -0.00128 -0.00128 2.06078 R3 2.05815 0.00003 0.00000 -0.00040 -0.00040 2.05775 R4 2.88581 0.00015 0.00000 0.00255 0.00255 2.88836 R5 2.86995 0.00028 0.00000 0.00614 0.00614 2.87610 R6 2.88553 0.00017 0.00000 0.00016 0.00016 2.88569 R7 2.68690 0.00047 0.00000 -0.00001 -0.00001 2.68689 R8 2.05756 0.00002 0.00000 -0.00219 -0.00219 2.05537 R9 2.84285 0.00025 0.00000 0.00964 0.00964 2.85250 R10 2.23362 -0.00015 0.00000 0.01883 0.01883 2.25245 R11 2.05822 0.00000 0.00000 -0.00082 -0.00082 2.05740 R12 2.06481 0.00005 0.00000 -0.00385 -0.00385 2.06095 R13 2.90932 0.00099 0.00000 0.01175 0.01175 2.92108 R14 2.06456 0.00000 0.00000 -0.00188 -0.00188 2.06269 R15 2.05769 0.00003 0.00000 -0.00057 -0.00057 2.05713 R16 2.66517 0.00110 0.00000 -0.00091 -0.00091 2.66426 R17 2.05839 0.00001 0.00000 -0.00055 -0.00055 2.05784 R18 2.05926 0.00002 0.00000 -0.00034 -0.00034 2.05892 R19 2.05951 0.00004 0.00000 -0.00008 -0.00008 2.05943 R20 1.81440 0.00045 0.00000 0.00376 0.00376 1.81816 R21 2.62596 0.00148 0.00000 0.01314 0.01314 2.63910 A1 1.88796 0.00000 0.00000 0.00419 0.00419 1.89215 A2 1.89704 0.00000 0.00000 0.00066 0.00066 1.89770 A3 1.93884 0.00000 0.00000 -0.00015 -0.00015 1.93869 A4 1.89332 0.00000 0.00000 -0.00100 -0.00100 1.89231 A5 1.92918 0.00001 0.00000 -0.00144 -0.00145 1.92774 A6 1.91648 0.00000 0.00000 -0.00216 -0.00217 1.91432 A7 1.92353 -0.00006 0.00000 -0.00479 -0.00479 1.91874 A8 1.93003 -0.00002 0.00000 -0.00321 -0.00322 1.92681 A9 1.92150 0.00002 0.00000 0.00091 0.00091 1.92241 A10 1.92360 0.00005 0.00000 0.00035 0.00033 1.92394 A11 1.92210 0.00001 0.00000 0.00096 0.00096 1.92306 A12 1.84165 0.00000 0.00000 0.00626 0.00626 1.84791 A13 1.99003 -0.00009 0.00000 -0.01006 -0.01009 1.97994 A14 2.07343 -0.00002 0.00000 -0.01262 -0.01270 2.06073 A15 2.01515 0.00002 0.00000 0.00886 0.00870 2.02385 A16 1.91246 -0.00052 0.00000 -0.00212 -0.00212 1.91034 A17 1.94056 -0.00066 0.00000 -0.00003 0.00000 1.94056 A18 1.94059 0.00210 0.00000 0.00971 0.00972 1.95031 A19 1.89649 0.00026 0.00000 0.00663 0.00661 1.90311 A20 1.88525 -0.00052 0.00000 -0.00271 -0.00272 1.88253 A21 1.88706 -0.00069 0.00000 -0.01164 -0.01165 1.87541 A22 1.94638 -0.00007 0.00000 -0.00879 -0.00878 1.93760 A23 1.94191 -0.00101 0.00000 0.00005 -0.00002 1.94188 A24 1.89978 0.00246 0.00000 0.01026 0.01023 1.91001 A25 1.91699 0.00023 0.00000 -0.00102 -0.00102 1.91597 A26 1.91207 -0.00082 0.00000 -0.00859 -0.00856 1.90350 A27 1.84370 -0.00081 0.00000 0.00899 0.00894 1.85264 A28 1.93047 0.00000 0.00000 0.00278 0.00278 1.93326 A29 1.93144 -0.00002 0.00000 -0.00147 -0.00147 1.92997 A30 1.91090 0.00005 0.00000 -0.00011 -0.00011 1.91079 A31 1.90095 0.00000 0.00000 -0.00016 -0.00016 1.90079 A32 1.89039 -0.00002 0.00000 -0.00029 -0.00029 1.89011 A33 1.89893 -0.00001 0.00000 -0.00079 -0.00079 1.89814 A34 1.89850 0.00006 0.00000 0.00319 0.00319 1.90169 A35 1.87756 0.00238 0.00000 -0.00596 -0.00596 1.87159 A36 1.75852 0.00052 0.00000 -0.01328 -0.01328 1.74524 D1 -1.04014 -0.00001 0.00000 -0.01176 -0.01176 -1.05190 D2 1.09109 -0.00001 0.00000 -0.01670 -0.01669 1.07440 D3 3.11938 -0.00001 0.00000 -0.01041 -0.01041 3.10897 D4 1.05585 -0.00001 0.00000 -0.00755 -0.00755 1.04829 D5 -3.09611 0.00000 0.00000 -0.01248 -0.01248 -3.10859 D6 -1.06782 0.00000 0.00000 -0.00620 -0.00621 -1.07403 D7 -3.13912 -0.00001 0.00000 -0.01106 -0.01107 3.13300 D8 -1.00789 -0.00001 0.00000 -0.01600 -0.01600 -1.02389 D9 1.02040 0.00000 0.00000 -0.00972 -0.00972 1.01067 D10 0.86220 0.00003 0.00000 0.02952 0.02945 0.89165 D11 -2.95225 -0.00008 0.00000 0.01334 0.01340 -2.93885 D12 -1.27283 0.00007 0.00000 0.03653 0.03646 -1.23636 D13 1.19591 -0.00004 0.00000 0.02035 0.02042 1.21633 D14 2.98551 0.00003 0.00000 0.02814 0.02807 3.01358 D15 -0.82894 -0.00008 0.00000 0.01196 0.01203 -0.81691 D16 3.12221 0.00003 0.00000 0.01062 0.01062 3.13283 D17 -1.05269 0.00001 0.00000 0.01129 0.01129 -1.04140 D18 1.04034 0.00002 0.00000 0.00933 0.00933 1.04966 D19 -1.02979 -0.00003 0.00000 0.00266 0.00266 -1.02713 D20 1.07850 -0.00004 0.00000 0.00333 0.00333 1.08183 D21 -3.11166 -0.00004 0.00000 0.00137 0.00137 -3.11029 D22 1.04489 0.00002 0.00000 0.00758 0.00758 1.05247 D23 -3.13001 0.00000 0.00000 0.00825 0.00825 -3.12176 D24 -1.03698 0.00001 0.00000 0.00629 0.00629 -1.03069 D25 1.14807 0.00005 0.00000 0.14177 0.14176 1.28983 D26 -0.97645 0.00010 0.00000 0.14653 0.14653 -0.82992 D27 -3.05213 0.00003 0.00000 0.14203 0.14203 -2.91010 D28 0.16051 -0.00025 0.00000 -0.24438 -0.24433 -0.08382 D29 -1.93626 0.00019 0.00000 -0.25124 -0.25119 -2.18745 D30 2.24329 0.00008 0.00000 -0.24303 -0.24299 2.00031 D31 2.61993 -0.00040 0.00000 -0.26794 -0.26798 2.35195 D32 0.52317 0.00004 0.00000 -0.27480 -0.27484 0.24833 D33 -1.58047 -0.00007 0.00000 -0.26659 -0.26664 -1.84711 D34 1.21823 0.00023 0.00000 0.09723 0.09721 1.31543 D35 -2.91798 -0.00026 0.00000 0.08962 0.08961 -2.82837 D36 -0.89330 -0.00033 0.00000 0.10672 0.10672 -0.78658 D37 -2.96600 0.00052 0.00000 0.09874 0.09872 -2.86727 D38 -0.81901 0.00003 0.00000 0.09113 0.09112 -0.72789 D39 1.20566 -0.00004 0.00000 0.10823 0.10824 1.31390 D40 -0.91669 0.00018 0.00000 0.09888 0.09888 -0.81780 D41 1.23030 -0.00031 0.00000 0.09127 0.09128 1.32158 D42 -3.02821 -0.00039 0.00000 0.10837 0.10840 -2.91982 D43 1.23122 0.00122 0.00000 0.03282 0.03277 1.26399 D44 -0.90122 0.00026 0.00000 0.04253 0.04252 -0.85869 D45 -2.96508 0.00085 0.00000 0.04312 0.04318 -2.92190 D46 -0.86340 -0.00014 0.00000 -0.01077 -0.01077 -0.87417 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.426623 0.001800 NO RMS Displacement 0.134695 0.001200 NO Predicted change in Energy=-5.676708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010841 -1.310040 -0.532847 2 1 0 -2.342274 -1.166822 -1.562049 3 1 0 -1.319811 -2.153294 -0.507696 4 1 0 -2.875450 -1.555228 0.082024 5 6 0 -1.335531 -0.049860 0.007591 6 6 0 -0.118755 0.291260 -0.840625 7 1 0 -0.330636 0.326331 -1.906865 8 1 0 0.685364 -0.814754 -0.686551 9 6 0 0.837680 1.337717 -0.322282 10 1 0 0.441108 1.768602 0.595541 11 1 0 0.985905 2.133047 -1.053657 12 6 0 2.225672 0.736981 -0.002919 13 1 0 2.787449 0.541187 -0.918069 14 1 0 2.799738 1.393796 0.648278 15 6 0 -2.318261 1.118915 0.015501 16 1 0 -1.845679 2.018093 0.407903 17 1 0 -2.680631 1.321413 -0.991857 18 1 0 -3.168886 0.874215 0.651292 19 8 0 -0.950359 -0.243388 1.362518 20 1 0 -0.182887 -0.822994 1.389585 21 8 0 2.062291 -0.471532 0.704560 22 8 0 1.590129 -1.421891 -0.203314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090696 0.000000 3 H 1.090519 1.769242 0.000000 4 H 1.088914 1.771472 1.767899 0.000000 5 C 1.528454 2.173686 2.165688 2.154768 0.000000 6 C 2.497774 2.755085 2.743942 3.443859 1.521965 7 H 2.718221 2.528852 3.014081 3.737917 2.194647 8 H 2.745624 3.171284 2.417521 3.717312 2.269562 9 C 3.894743 4.233421 4.108078 4.724397 2.599429 10 H 4.094307 4.584662 4.438382 4.723462 2.609393 11 H 4.594189 4.714274 4.897665 5.459231 3.358630 12 C 4.734887 5.188592 4.602058 5.593110 3.647107 13 H 5.157424 5.444821 4.929322 6.120749 4.266749 14 H 5.643355 6.154885 5.557770 6.420681 4.426632 15 C 2.508987 2.777380 3.460923 2.732384 1.527042 16 H 3.462479 3.777698 4.302944 3.732994 2.167240 17 H 2.753880 2.575058 3.762956 3.076726 2.165313 18 H 2.741208 3.122179 3.732042 2.512441 2.151617 19 O 2.419664 3.367975 2.698506 2.658300 1.421843 20 H 2.697104 3.673325 2.581079 3.081521 1.958630 21 O 4.338741 5.002114 3.966926 5.093450 3.494104 22 O 3.617746 4.168335 3.015850 4.476672 3.238276 6 7 8 9 10 6 C 0.000000 7 H 1.087654 0.000000 8 H 1.376086 1.955377 0.000000 9 C 1.509477 2.213316 2.188384 0.000000 10 H 2.135078 2.989610 2.894331 1.088729 0.000000 11 H 2.158202 2.392795 2.985736 1.090610 1.774677 12 C 2.529181 3.213776 2.290804 1.545767 2.146407 13 H 2.917959 3.278161 2.512158 2.188840 3.050063 14 H 3.456880 4.179412 3.336172 2.189704 2.388807 15 C 2.501159 2.876514 3.640566 3.181499 2.893554 16 H 2.742817 3.242771 3.953357 2.862953 2.307996 17 H 2.765375 2.711071 3.998293 3.581496 3.530590 18 H 3.445135 3.860052 4.415618 4.149127 3.719555 19 O 2.414799 3.376019 2.683419 2.921563 2.563696 20 H 2.493895 3.494190 2.250393 2.939510 2.781411 21 O 2.779642 3.630734 1.987189 2.414013 2.767367 22 O 2.502266 3.106076 1.191945 2.862825 3.483915 11 12 13 14 15 11 H 0.000000 12 C 2.142445 0.000000 13 H 2.407896 1.091526 0.000000 14 H 2.594815 1.088584 1.783406 0.000000 15 C 3.617883 4.559993 5.222414 5.164289 0.000000 16 H 3.188611 4.287880 5.040370 4.693339 1.088960 17 H 3.755803 5.038984 5.523957 5.720990 1.089536 18 H 4.664096 5.435814 6.168608 5.991197 1.089803 19 O 3.903135 3.593427 4.448354 4.153762 2.354035 20 H 4.009200 3.189631 4.001144 3.789426 3.196708 21 O 3.321711 1.409867 2.045575 2.006600 4.711004 22 O 3.704828 2.259381 2.407930 3.180638 4.666807 16 17 18 19 20 16 H 0.000000 17 H 1.772523 0.000000 18 H 1.765948 1.771530 0.000000 19 O 2.612888 3.314442 2.583938 0.000000 20 H 3.435164 4.063062 3.513087 0.962128 0.000000 21 O 4.643110 5.346756 5.401767 3.092090 2.373523 22 O 4.900189 5.136819 5.352632 3.208548 2.457558 21 22 21 O 0.000000 22 O 1.396551 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 -2.010929 -1.268176 -0.541552 2 1 0 -2.376809 -1.072893 -1.550320 3 1 0 -1.323648 -2.113888 -0.582127 4 1 0 -2.855113 -1.540802 0.089923 5 6 0 -1.311189 -0.038629 0.037024 6 6 0 -0.122590 0.340260 -0.834785 7 1 0 -0.370800 0.428983 -1.890016 8 1 0 0.680835 -0.774663 -0.763605 9 6 0 0.856283 1.356530 -0.298573 10 1 0 0.493626 1.742550 0.652637 11 1 0 0.983250 2.186745 -0.994311 12 6 0 2.251421 0.736135 -0.057539 13 1 0 2.780446 0.584242 -1.000136 14 1 0 2.850781 1.357890 0.605186 15 6 0 -2.287240 1.131509 0.136816 16 1 0 -1.796988 2.008521 0.556739 17 1 0 -2.682992 1.385014 -0.846141 18 1 0 -3.116727 0.858283 0.788714 19 8 0 -0.880664 -0.300527 1.366571 20 1 0 -0.115609 -0.883264 1.338335 21 8 0 2.106431 -0.505513 0.594390 22 8 0 1.598635 -1.408021 -0.342614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6353784 1.1397687 0.9954420 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 516.1241270924 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 = 516.1087947221 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.013408 -0.007979 0.002166 Ang= -1.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.004269471 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123187 0.000072187 0.000406798 2 1 -0.000053214 -0.000069385 -0.000176598 3 1 -0.000031004 -0.000137134 0.000079032 4 1 -0.000154841 0.000009385 0.000009485 5 6 0.001524791 -0.001113680 -0.000016984 6 6 0.001069575 0.000267206 0.002006749 7 1 0.001392563 -0.001289202 -0.000350573 8 1 0.001877865 -0.001321621 0.002022190 9 6 0.000767106 -0.001938842 -0.000096745 10 1 0.000277410 0.000193537 0.000247711 11 1 -0.000744546 0.000434473 -0.000135313 12 6 -0.000789884 0.000139702 -0.000580566 13 1 0.000390747 0.000149269 0.000022358 14 1 -0.000169975 -0.000224981 0.000530506 15 6 0.000103796 -0.000022143 -0.000309845 16 1 -0.000164145 0.000104455 0.000107444 17 1 -0.000253355 0.000119119 -0.000139470 18 1 0.000090845 -0.000139412 0.000116371 19 8 -0.000309287 0.000409284 -0.000508271 20 1 -0.001332626 0.000289578 0.000508624 21 8 0.001229617 -0.000987564 -0.001236029 22 8 -0.004844625 0.005055772 -0.002506874 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055772 RMS 0.001175809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008284558 RMS 0.001892717 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19178 0.00065 0.00229 0.00311 0.00453 Eigenvalues --- 0.00733 0.01281 0.02254 0.02763 0.03775 Eigenvalues --- 0.04279 0.04344 0.04392 0.04432 0.04519 Eigenvalues --- 0.04621 0.04740 0.06480 0.07036 0.07280 Eigenvalues --- 0.07472 0.09081 0.09797 0.10144 0.11425 Eigenvalues --- 0.11829 0.12176 0.12348 0.13475 0.14191 Eigenvalues --- 0.14683 0.15991 0.17292 0.18083 0.18795 Eigenvalues --- 0.20464 0.22623 0.23396 0.25093 0.25959 Eigenvalues --- 0.26426 0.27757 0.29051 0.31184 0.31950 Eigenvalues --- 0.32725 0.32930 0.33030 0.33079 0.33204 Eigenvalues --- 0.33254 0.33528 0.33543 0.33707 0.33885 Eigenvalues --- 0.35381 0.48041 0.49327 0.70527 1.42468 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 -0.94276 0.14622 0.12778 0.10815 0.07283 D28 A35 A23 D15 A17 1 -0.06504 0.06467 -0.05650 0.05256 -0.05185 RFO step: Lambda0=7.544631669D-06 Lambda=-1.93452729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09110537 RMS(Int)= 0.00378066 Iteration 2 RMS(Cart)= 0.00437510 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00001223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06112 0.00017 0.00000 0.00040 0.00040 2.06152 R2 2.06078 0.00009 0.00000 0.00078 0.00078 2.06156 R3 2.05775 0.00013 0.00000 0.00051 0.00051 2.05826 R4 2.88836 0.00004 0.00000 -0.00045 -0.00045 2.88791 R5 2.87610 0.00052 0.00000 -0.00226 -0.00226 2.87384 R6 2.88569 0.00019 0.00000 0.00216 0.00216 2.88785 R7 2.68689 -0.00054 0.00000 -0.00165 -0.00165 2.68524 R8 2.05537 0.00003 0.00000 0.00137 0.00137 2.05674 R9 2.85250 -0.00083 0.00000 -0.00445 -0.00445 2.84804 R10 2.25245 -0.00292 0.00000 -0.01575 -0.01575 2.23670 R11 2.05740 0.00019 0.00000 0.00047 0.00047 2.05787 R12 2.06095 0.00031 0.00000 0.00285 0.00285 2.06380 R13 2.92108 -0.00353 0.00000 -0.00525 -0.00525 2.91583 R14 2.06269 0.00016 0.00000 0.00115 0.00115 2.06384 R15 2.05713 0.00009 0.00000 0.00060 0.00060 2.05773 R16 2.66426 -0.00302 0.00000 0.00058 0.00058 2.66485 R17 2.05784 0.00005 0.00000 0.00065 0.00065 2.05849 R18 2.05892 0.00023 0.00000 0.00044 0.00044 2.05937 R19 2.05943 0.00003 0.00000 0.00031 0.00031 2.05974 R20 1.81816 -0.00122 0.00000 -0.00330 -0.00330 1.81485 R21 2.63910 -0.00122 0.00000 -0.00933 -0.00933 2.62977 A1 1.89215 -0.00006 0.00000 -0.00226 -0.00226 1.88989 A2 1.89770 -0.00007 0.00000 -0.00068 -0.00068 1.89703 A3 1.93869 0.00011 0.00000 0.00089 0.00089 1.93958 A4 1.89231 -0.00005 0.00000 0.00064 0.00063 1.89295 A5 1.92774 0.00009 0.00000 0.00106 0.00106 1.92880 A6 1.91432 -0.00003 0.00000 0.00030 0.00030 1.91462 A7 1.91874 0.00000 0.00000 0.00368 0.00366 1.92240 A8 1.92681 0.00023 0.00000 -0.00052 -0.00052 1.92629 A9 1.92241 -0.00025 0.00000 -0.00205 -0.00209 1.92032 A10 1.92394 -0.00052 0.00000 -0.00539 -0.00538 1.91856 A11 1.92306 0.00119 0.00000 0.01011 0.01010 1.93315 A12 1.84791 -0.00066 0.00000 -0.00613 -0.00612 1.84179 A13 1.97994 -0.00115 0.00000 -0.00503 -0.00502 1.97492 A14 2.06073 0.00172 0.00000 0.00981 0.00982 2.07054 A15 2.02385 -0.00004 0.00000 -0.00676 -0.00675 2.01709 A16 1.91034 0.00184 0.00000 0.00496 0.00490 1.91524 A17 1.94056 0.00274 0.00000 -0.00806 -0.00807 1.93249 A18 1.95031 -0.00828 0.00000 -0.00010 -0.00014 1.95017 A19 1.90311 -0.00122 0.00000 -0.00700 -0.00699 1.89612 A20 1.88253 0.00330 0.00000 0.01297 0.01294 1.89547 A21 1.87541 0.00173 0.00000 -0.00249 -0.00250 1.87291 A22 1.93760 -0.00052 0.00000 0.00179 0.00177 1.93937 A23 1.94188 0.00391 0.00000 -0.00045 -0.00045 1.94143 A24 1.91001 -0.00704 0.00000 0.00384 0.00383 1.91384 A25 1.91597 -0.00068 0.00000 0.00020 0.00021 1.91618 A26 1.90350 0.00185 0.00000 0.00415 0.00414 1.90764 A27 1.85264 0.00255 0.00000 -0.00988 -0.00987 1.84276 A28 1.93326 0.00027 0.00000 -0.00066 -0.00066 1.93259 A29 1.92997 0.00031 0.00000 0.00238 0.00238 1.93235 A30 1.91079 -0.00040 0.00000 -0.00188 -0.00188 1.90891 A31 1.90079 -0.00014 0.00000 0.00050 0.00050 1.90129 A32 1.89011 -0.00004 0.00000 -0.00066 -0.00066 1.88944 A33 1.89814 0.00000 0.00000 0.00029 0.00029 1.89843 A34 1.90169 0.00092 0.00000 0.00167 0.00167 1.90337 A35 1.87159 -0.00815 0.00000 0.00319 0.00319 1.87478 A36 1.74524 -0.00124 0.00000 0.00471 0.00471 1.74996 D1 -1.05190 0.00063 0.00000 0.01720 0.01720 -1.03470 D2 1.07440 0.00013 0.00000 0.01254 0.01254 1.08694 D3 3.10897 -0.00069 0.00000 0.00351 0.00352 3.11249 D4 1.04829 0.00068 0.00000 0.01565 0.01564 1.06393 D5 -3.10859 0.00018 0.00000 0.01098 0.01098 -3.09761 D6 -1.07403 -0.00064 0.00000 0.00196 0.00196 -1.07206 D7 3.13300 0.00066 0.00000 0.01728 0.01727 -3.13292 D8 -1.02389 0.00016 0.00000 0.01262 0.01261 -1.01127 D9 1.01067 -0.00066 0.00000 0.00359 0.00360 1.01427 D10 0.89165 0.00012 0.00000 0.03799 0.03797 0.92962 D11 -2.93885 0.00077 0.00000 0.03235 0.03233 -2.90651 D12 -1.23636 0.00017 0.00000 0.03975 0.03975 -1.19662 D13 1.21633 0.00082 0.00000 0.03412 0.03411 1.25044 D14 3.01358 0.00058 0.00000 0.04442 0.04445 3.05803 D15 -0.81691 0.00123 0.00000 0.03878 0.03881 -0.77810 D16 3.13283 -0.00023 0.00000 0.00094 0.00094 3.13377 D17 -1.04140 -0.00002 0.00000 0.00271 0.00270 -1.03870 D18 1.04966 -0.00009 0.00000 0.00335 0.00335 1.05301 D19 -1.02713 -0.00042 0.00000 0.00163 0.00163 -1.02550 D20 1.08183 -0.00021 0.00000 0.00340 0.00340 1.08522 D21 -3.11029 -0.00027 0.00000 0.00404 0.00404 -3.10626 D22 1.05247 0.00033 0.00000 0.00725 0.00725 1.05973 D23 -3.12176 0.00054 0.00000 0.00901 0.00902 -3.11273 D24 -1.03069 0.00048 0.00000 0.00966 0.00967 -1.02103 D25 1.28983 -0.00006 0.00000 -0.05775 -0.05776 1.23207 D26 -0.82992 -0.00068 0.00000 -0.06763 -0.06764 -0.89756 D27 -2.91010 -0.00030 0.00000 -0.06302 -0.06300 -2.97310 D28 -0.08382 0.00179 0.00000 0.10913 0.10913 0.02530 D29 -2.18745 0.00035 0.00000 0.11975 0.11976 -2.06768 D30 2.00031 0.00190 0.00000 0.12851 0.12851 2.12882 D31 2.35195 0.00207 0.00000 0.10424 0.10423 2.45618 D32 0.24833 0.00062 0.00000 0.11487 0.11487 0.36320 D33 -1.84711 0.00217 0.00000 0.12362 0.12362 -1.72349 D34 1.31543 -0.00078 0.00000 0.00828 0.00827 1.32371 D35 -2.82837 0.00073 0.00000 0.00948 0.00947 -2.81890 D36 -0.78658 0.00184 0.00000 -0.00053 -0.00055 -0.78713 D37 -2.86727 -0.00139 0.00000 0.02279 0.02282 -2.84446 D38 -0.72789 0.00013 0.00000 0.02399 0.02401 -0.70388 D39 1.31390 0.00124 0.00000 0.01398 0.01399 1.32789 D40 -0.81780 -0.00019 0.00000 0.02003 0.02003 -0.79777 D41 1.32158 0.00133 0.00000 0.02123 0.02123 1.34281 D42 -2.91982 0.00244 0.00000 0.01122 0.01121 -2.90861 D43 1.26399 -0.00564 0.00000 -0.04086 -0.04085 1.22314 D44 -0.85869 -0.00178 0.00000 -0.04805 -0.04807 -0.90676 D45 -2.92190 -0.00332 0.00000 -0.04502 -0.04502 -2.96691 D46 -0.87417 -0.00163 0.00000 -0.03290 -0.03290 -0.90707 Item Value Threshold Converged? Maximum Force 0.008285 0.000450 NO RMS Force 0.001893 0.000300 NO Maximum Displacement 0.285916 0.001800 NO RMS Displacement 0.090972 0.001200 NO Predicted change in Energy=-1.074764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007071 -1.318048 -0.500442 2 1 0 -2.283597 -1.213653 -1.550544 3 1 0 -1.321495 -2.161740 -0.409322 4 1 0 -2.904156 -1.538806 0.076465 5 6 0 -1.356547 -0.039995 0.027609 6 6 0 -0.108957 0.284604 -0.779174 7 1 0 -0.291118 0.324663 -1.851455 8 1 0 0.665013 -0.808489 -0.670753 9 6 0 0.849472 1.316835 -0.243148 10 1 0 0.494322 1.684083 0.718555 11 1 0 0.931897 2.161494 -0.930515 12 6 0 2.267211 0.737440 -0.055689 13 1 0 2.779954 0.634027 -1.014417 14 1 0 2.860873 1.356716 0.614964 15 6 0 -2.341070 1.126612 -0.043774 16 1 0 -1.885791 2.039302 0.338721 17 1 0 -2.664167 1.296066 -1.070658 18 1 0 -3.215448 0.899636 0.566121 19 8 0 -1.041203 -0.187840 1.405235 20 1 0 -0.312265 -0.806591 1.495380 21 8 0 2.185153 -0.524889 0.567519 22 8 0 1.634327 -1.409674 -0.354615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090907 0.000000 3 H 1.090932 1.768303 0.000000 4 H 1.089182 1.771433 1.768856 0.000000 5 C 1.528214 2.174272 2.166550 2.154974 0.000000 6 C 2.499804 2.751153 2.755293 3.445298 1.520771 7 H 2.732806 2.535140 3.053461 3.743976 2.190661 8 H 2.725562 3.103625 2.417819 3.718960 2.272663 9 C 3.894694 4.234238 4.103802 4.727214 2.604000 10 H 4.093374 4.611130 4.399960 4.727467 2.622130 11 H 4.574900 4.702707 4.903037 5.424161 3.316855 12 C 4.763645 5.172156 4.626997 5.651707 3.707150 13 H 5.195226 5.416724 5.000434 6.182259 4.318653 14 H 5.665277 6.145062 5.560656 6.473761 4.481341 15 C 2.509276 2.783972 3.462141 2.726899 1.528186 16 H 3.462759 3.782762 4.304271 3.729437 2.168032 17 H 2.755088 2.583372 3.767831 3.067569 2.168206 18 H 2.741506 3.132827 3.729687 2.506524 2.151375 19 O 2.416997 3.366373 2.695823 2.657317 1.420970 20 H 2.667820 3.650959 2.546147 3.044234 1.957689 21 O 4.398225 4.993026 3.991250 5.212507 3.615282 22 O 3.645468 4.101073 3.050488 4.560738 3.311713 6 7 8 9 10 6 C 0.000000 7 H 1.088381 0.000000 8 H 1.343740 1.895330 0.000000 9 C 1.507120 2.207262 2.175747 0.000000 10 H 2.136745 3.011627 2.858711 1.088979 0.000000 11 H 2.151510 2.391202 2.993243 1.092116 1.771673 12 C 2.524809 3.152810 2.309813 1.542991 2.153770 13 H 2.919459 3.198097 2.583009 2.188114 3.054493 14 H 3.451512 4.133208 3.341105 2.187163 2.391331 15 C 2.496422 2.848357 3.629636 3.202420 2.988539 16 H 2.736018 3.206219 3.954182 2.888286 2.436266 17 H 2.763534 2.680416 3.958853 3.609829 3.650739 18 H 3.440694 3.837574 4.416507 4.165639 3.794863 19 O 2.421556 3.381024 2.757917 2.925041 2.516637 20 H 2.530936 3.532915 2.376386 2.980109 2.730841 21 O 2.780612 3.564421 1.981054 2.415196 2.785908 22 O 2.467766 2.992624 1.183612 2.839414 3.467368 11 12 13 14 15 11 H 0.000000 12 C 2.139232 0.000000 13 H 2.399065 1.092135 0.000000 14 H 2.599447 1.088905 1.784295 0.000000 15 C 3.545363 4.624700 5.235425 5.248533 0.000000 16 H 3.092775 4.370106 5.057169 4.803442 1.089304 17 H 3.701390 5.065641 5.484516 5.776770 1.089769 18 H 4.586140 5.520191 6.205925 6.093684 1.089967 19 O 3.855934 3.733101 4.596893 4.270407 2.348844 20 H 4.030190 3.382830 4.235124 3.940029 3.197236 21 O 3.321357 1.410176 2.049243 1.999821 4.856731 22 O 3.684876 2.258317 2.434033 3.177642 4.725796 16 17 18 19 20 16 H 0.000000 17 H 1.773307 0.000000 18 H 1.765938 1.772037 0.000000 19 O 2.609778 3.311501 2.571781 0.000000 20 H 3.451514 4.066591 3.493309 0.960380 0.000000 21 O 4.816639 5.432809 5.585317 3.350335 2.679062 22 O 4.976684 5.129405 5.449861 3.427595 2.752346 21 22 21 O 0.000000 22 O 1.391612 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 -1.984331 -1.329485 -0.479058 2 1 0 -2.266145 -1.233929 -1.528595 3 1 0 -1.292139 -2.167488 -0.385495 4 1 0 -2.877263 -1.553118 0.103161 5 6 0 -1.341022 -0.043276 0.037915 6 6 0 -0.099358 0.285292 -0.776368 7 1 0 -0.286429 0.317067 -1.848081 8 1 0 0.683147 -0.801336 -0.664285 9 6 0 0.853700 1.328013 -0.251179 10 1 0 0.499986 1.698846 0.709678 11 1 0 0.926904 2.168793 -0.944322 12 6 0 2.276485 0.760320 -0.066171 13 1 0 2.785845 0.654492 -1.026438 14 1 0 2.868429 1.388286 0.597888 15 6 0 -2.334457 1.115548 -0.036688 16 1 0 -1.884307 2.034028 0.337937 17 1 0 -2.663222 1.275965 -1.063224 18 1 0 -3.204495 0.886077 0.578459 19 8 0 -1.018659 -0.179875 1.415078 20 1 0 -0.284776 -0.792633 1.506028 21 8 0 2.206465 -0.498522 0.565503 22 8 0 1.658240 -1.393294 -0.348508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6590167 1.0970424 0.9627848 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 513.1217758446 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 = 513.1065087739 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.021907 0.008107 -0.004994 Ang= 2.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.004963468 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 0.000086018 -0.000050950 0.000052157 2 1 0.000081227 -0.000008508 0.000028026 3 1 0.000000203 0.000014945 0.000017439 4 1 -0.000024347 0.000025550 -0.000054678 5 6 -0.000756620 0.000502869 -0.000911476 6 6 -0.001332413 0.000421728 0.000518962 7 1 0.000555351 -0.000365090 -0.000133904 8 1 0.000075604 0.000199940 -0.000247330 9 6 0.000093196 0.000472427 -0.001041419 10 1 0.000212282 -0.000647091 0.000311048 11 1 -0.000422877 0.000326028 0.000507759 12 6 0.000304265 -0.000115521 -0.000175653 13 1 -0.000021498 -0.000175934 0.000037962 14 1 0.000015806 0.000104841 -0.000125481 15 6 -0.000094789 -0.000153749 0.000230094 16 1 0.000119563 -0.000002446 -0.000010327 17 1 0.000054036 -0.000033964 0.000047340 18 1 -0.000027147 0.000039476 -0.000011925 19 8 0.001085329 0.000465999 0.000181421 20 1 -0.000073317 -0.000592266 -0.000149778 21 8 -0.000583545 0.000084916 0.000416636 22 8 0.000653671 -0.000513200 0.000513127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332413 RMS 0.000398429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473664 RMS 0.000395785 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19174 0.00157 0.00216 0.00299 0.00406 Eigenvalues --- 0.00730 0.01567 0.02265 0.02762 0.03842 Eigenvalues --- 0.04319 0.04355 0.04394 0.04432 0.04529 Eigenvalues --- 0.04647 0.04749 0.06563 0.07036 0.07312 Eigenvalues --- 0.07556 0.09116 0.09824 0.10209 0.11447 Eigenvalues --- 0.11829 0.12177 0.12348 0.13495 0.14191 Eigenvalues --- 0.14684 0.15999 0.17305 0.18156 0.18795 Eigenvalues --- 0.20464 0.22625 0.23404 0.25125 0.26020 Eigenvalues --- 0.26430 0.27782 0.29052 0.31185 0.31954 Eigenvalues --- 0.32725 0.32930 0.33030 0.33079 0.33204 Eigenvalues --- 0.33255 0.33528 0.33543 0.33707 0.33886 Eigenvalues --- 0.35388 0.48048 0.49333 0.70594 1.42726 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 -0.94297 0.14614 0.12797 0.10792 0.07222 A35 D28 A23 D15 D32 1 0.06468 -0.06366 -0.05610 0.05389 0.05222 RFO step: Lambda0=8.243001837D-07 Lambda=-4.57996826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05200639 RMS(Int)= 0.00148854 Iteration 2 RMS(Cart)= 0.00195244 RMS(Int)= 0.00003051 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00003047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06152 -0.00005 0.00000 -0.00029 -0.00029 2.06123 R2 2.06156 -0.00001 0.00000 0.00041 0.00041 2.06198 R3 2.05826 -0.00001 0.00000 -0.00002 -0.00002 2.05824 R4 2.88791 -0.00006 0.00000 -0.00184 -0.00184 2.88607 R5 2.87384 -0.00072 0.00000 -0.00330 -0.00330 2.87054 R6 2.88785 -0.00016 0.00000 -0.00278 -0.00278 2.88508 R7 2.68524 0.00027 0.00000 0.00389 0.00389 2.68913 R8 2.05674 0.00003 0.00000 0.00072 0.00072 2.05746 R9 2.84804 0.00010 0.00000 -0.00239 -0.00239 2.84565 R10 2.23670 0.00011 0.00000 0.00582 0.00582 2.24252 R11 2.05787 -0.00001 0.00000 0.00025 0.00025 2.05812 R12 2.06380 -0.00010 0.00000 0.00023 0.00023 2.06403 R13 2.91583 0.00062 0.00000 -0.00337 -0.00337 2.91247 R14 2.06384 -0.00003 0.00000 0.00020 0.00020 2.06403 R15 2.05773 -0.00001 0.00000 0.00007 0.00007 2.05780 R16 2.66485 0.00050 0.00000 0.00136 0.00136 2.66621 R17 2.05849 0.00004 0.00000 0.00007 0.00007 2.05856 R18 2.05937 -0.00007 0.00000 -0.00015 -0.00015 2.05922 R19 2.05974 0.00001 0.00000 -0.00023 -0.00023 2.05951 R20 1.81485 0.00031 0.00000 0.00080 0.00080 1.81566 R21 2.62977 -0.00027 0.00000 -0.00098 -0.00098 2.62878 A1 1.88989 0.00001 0.00000 -0.00202 -0.00202 1.88787 A2 1.89703 0.00000 0.00000 -0.00005 -0.00005 1.89698 A3 1.93958 -0.00004 0.00000 -0.00122 -0.00122 1.93836 A4 1.89295 0.00001 0.00000 0.00076 0.00076 1.89370 A5 1.92880 -0.00002 0.00000 -0.00021 -0.00022 1.92858 A6 1.91462 0.00004 0.00000 0.00273 0.00273 1.91735 A7 1.92240 0.00021 0.00000 0.00137 0.00132 1.92372 A8 1.92629 -0.00011 0.00000 0.00432 0.00430 1.93058 A9 1.92032 0.00008 0.00000 0.00121 0.00119 1.92151 A10 1.91856 0.00019 0.00000 0.00678 0.00676 1.92532 A11 1.93315 -0.00068 0.00000 -0.01466 -0.01465 1.91850 A12 1.84179 0.00030 0.00000 0.00097 0.00099 1.84277 A13 1.97492 0.00089 0.00000 0.01670 0.01667 1.99159 A14 2.07054 -0.00098 0.00000 -0.00187 -0.00192 2.06862 A15 2.01709 0.00003 0.00000 -0.00202 -0.00212 2.01498 A16 1.91524 -0.00028 0.00000 -0.00413 -0.00426 1.91098 A17 1.93249 -0.00057 0.00000 0.00708 0.00704 1.93953 A18 1.95017 0.00147 0.00000 -0.00443 -0.00452 1.94565 A19 1.89612 0.00019 0.00000 0.00042 0.00051 1.89663 A20 1.89547 -0.00108 0.00000 -0.01505 -0.01510 1.88037 A21 1.87291 0.00025 0.00000 0.01616 0.01617 1.88908 A22 1.93937 0.00043 0.00000 0.00909 0.00910 1.94847 A23 1.94143 -0.00062 0.00000 -0.00189 -0.00194 1.93950 A24 1.91384 0.00046 0.00000 -0.01249 -0.01250 1.90134 A25 1.91618 0.00004 0.00000 0.00088 0.00088 1.91705 A26 1.90764 -0.00002 0.00000 0.00493 0.00496 1.91261 A27 1.84276 -0.00031 0.00000 -0.00102 -0.00108 1.84169 A28 1.93259 -0.00016 0.00000 -0.00173 -0.00173 1.93087 A29 1.93235 -0.00006 0.00000 -0.00154 -0.00154 1.93080 A30 1.90891 0.00012 0.00000 0.00211 0.00211 1.91102 A31 1.90129 0.00006 0.00000 -0.00067 -0.00067 1.90061 A32 1.88944 0.00004 0.00000 0.00105 0.00105 1.89050 A33 1.89843 0.00000 0.00000 0.00086 0.00086 1.89930 A34 1.90337 -0.00039 0.00000 -0.00590 -0.00590 1.89747 A35 1.87478 0.00109 0.00000 0.00288 0.00288 1.87767 A36 1.74996 -0.00003 0.00000 0.00407 0.00407 1.75402 D1 -1.03470 -0.00028 0.00000 0.00617 0.00616 -1.02854 D2 1.08694 0.00003 0.00000 0.01841 0.01841 1.10535 D3 3.11249 0.00038 0.00000 0.02286 0.02286 3.13535 D4 1.06393 -0.00031 0.00000 0.00268 0.00268 1.06661 D5 -3.09761 0.00000 0.00000 0.01493 0.01493 -3.08268 D6 -1.07206 0.00034 0.00000 0.01937 0.01938 -1.05269 D7 -3.13292 -0.00028 0.00000 0.00522 0.00521 -3.12770 D8 -1.01127 0.00003 0.00000 0.01746 0.01746 -0.99381 D9 1.01427 0.00037 0.00000 0.02191 0.02191 1.03618 D10 0.92962 -0.00014 0.00000 -0.04832 -0.04837 0.88125 D11 -2.90651 -0.00016 0.00000 -0.03152 -0.03149 -2.93800 D12 -1.19662 -0.00027 0.00000 -0.05907 -0.05913 -1.25574 D13 1.25044 -0.00029 0.00000 -0.04227 -0.04224 1.20819 D14 3.05803 -0.00035 0.00000 -0.05568 -0.05570 3.00234 D15 -0.77810 -0.00037 0.00000 -0.03887 -0.03881 -0.81691 D16 3.13377 0.00000 0.00000 -0.00077 -0.00078 3.13298 D17 -1.03870 -0.00006 0.00000 -0.00380 -0.00381 -1.04250 D18 1.05301 -0.00003 0.00000 -0.00234 -0.00235 1.05066 D19 -1.02550 0.00032 0.00000 0.00824 0.00825 -1.01725 D20 1.08522 0.00026 0.00000 0.00522 0.00523 1.09045 D21 -3.10626 0.00029 0.00000 0.00667 0.00668 -3.09957 D22 1.05973 -0.00021 0.00000 -0.00503 -0.00503 1.05470 D23 -3.11273 -0.00027 0.00000 -0.00806 -0.00805 -3.12079 D24 -1.02103 -0.00024 0.00000 -0.00660 -0.00660 -1.02763 D25 1.23207 -0.00035 0.00000 -0.09811 -0.09810 1.13397 D26 -0.89756 -0.00022 0.00000 -0.09088 -0.09088 -0.98844 D27 -2.97310 -0.00027 0.00000 -0.09180 -0.09181 -3.06492 D28 0.02530 -0.00014 0.00000 0.09192 0.09194 0.11724 D29 -2.06768 0.00017 0.00000 0.08958 0.08962 -1.97807 D30 2.12882 -0.00073 0.00000 0.06732 0.06736 2.19617 D31 2.45618 0.00015 0.00000 0.11627 0.11623 2.57241 D32 0.36320 0.00046 0.00000 0.11393 0.11391 0.47710 D33 -1.72349 -0.00044 0.00000 0.09167 0.09165 -1.63184 D34 1.32371 0.00012 0.00000 -0.07189 -0.07193 1.25178 D35 -2.81890 0.00004 0.00000 -0.06565 -0.06569 -2.88458 D36 -0.78713 -0.00044 0.00000 -0.07566 -0.07566 -0.86279 D37 -2.84446 -0.00002 0.00000 -0.08994 -0.08989 -2.93435 D38 -0.70388 -0.00010 0.00000 -0.08370 -0.08365 -0.78753 D39 1.32789 -0.00058 0.00000 -0.09370 -0.09363 1.23426 D40 -0.79777 -0.00023 0.00000 -0.08861 -0.08865 -0.88642 D41 1.34281 -0.00031 0.00000 -0.08237 -0.08241 1.26040 D42 -2.90861 -0.00079 0.00000 -0.09238 -0.09239 -3.00100 D43 1.22314 0.00112 0.00000 0.01133 0.01131 1.23446 D44 -0.90676 0.00031 0.00000 0.00487 0.00487 -0.90189 D45 -2.96691 0.00045 0.00000 0.00191 0.00193 -2.96499 D46 -0.90707 0.00068 0.00000 0.03428 0.03428 -0.87279 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.184815 0.001800 NO RMS Displacement 0.052385 0.001200 NO Predicted change in Energy=-2.659606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024304 -1.309896 -0.517562 2 1 0 -2.280472 -1.199704 -1.572065 3 1 0 -1.352946 -2.164286 -0.418034 4 1 0 -2.934668 -1.518566 0.042784 5 6 0 -1.362080 -0.043688 0.021552 6 6 0 -0.101420 0.266109 -0.767245 7 1 0 -0.241803 0.269062 -1.846913 8 1 0 0.682340 -0.816016 -0.604706 9 6 0 0.841253 1.312556 -0.234414 10 1 0 0.511711 1.628931 0.754258 11 1 0 0.870540 2.186163 -0.889346 12 6 0 2.274946 0.763666 -0.098131 13 1 0 2.746168 0.621466 -1.073176 14 1 0 2.889324 1.419214 0.517164 15 6 0 -2.328897 1.136309 -0.039561 16 1 0 -1.859702 2.037662 0.352972 17 1 0 -2.644615 1.321141 -1.066005 18 1 0 -3.208866 0.917167 0.564918 19 8 0 -1.044386 -0.206649 1.399056 20 1 0 -0.381735 -0.897293 1.483031 21 8 0 2.230505 -0.467410 0.589695 22 8 0 1.654443 -1.404186 -0.262210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090753 0.000000 3 H 1.091151 1.767063 0.000000 4 H 1.089172 1.771267 1.769507 0.000000 5 C 1.527241 2.172426 2.165700 2.156097 0.000000 6 C 2.498723 2.746746 2.755918 3.445070 1.519025 7 H 2.727194 2.527644 3.032740 3.744075 2.200907 8 H 2.752714 3.140264 2.448483 3.741066 2.273399 9 C 3.894719 4.224444 4.115417 4.727544 2.599921 10 H 4.084801 4.605349 4.386310 4.721278 2.616411 11 H 4.554203 4.675369 4.908404 5.391985 3.284290 12 C 4.791568 5.174856 4.672990 5.689334 3.727479 13 H 5.176511 5.369606 4.999236 6.172278 4.303320 14 H 5.715105 6.160390 5.631423 6.540220 4.523289 15 C 2.511011 2.794256 3.462607 2.724353 1.526716 16 H 3.462812 3.789902 4.302049 3.728073 2.165522 17 H 2.758248 2.596797 3.773126 3.062268 2.165742 18 H 2.744951 3.147976 3.729073 2.506114 2.151536 19 O 2.418846 3.367733 2.688749 2.670911 1.423026 20 H 2.621192 3.609747 2.482453 2.996292 1.955924 21 O 4.476516 5.055529 4.090969 5.299345 3.661829 22 O 3.688804 4.152240 3.105869 4.600658 3.321278 6 7 8 9 10 6 C 0.000000 7 H 1.088760 0.000000 8 H 1.345992 1.890637 0.000000 9 C 1.505852 2.205004 2.166377 0.000000 10 H 2.132647 3.030366 2.802439 1.089111 0.000000 11 H 2.155510 2.414439 3.021509 1.092237 1.772202 12 C 2.518410 3.104335 2.299653 1.541210 2.141086 13 H 2.885937 3.106578 2.558360 2.193133 3.057336 14 H 3.453100 4.088479 3.335509 2.184225 2.398591 15 C 2.499685 2.893890 3.632976 3.181019 2.990298 16 H 2.735844 3.253466 3.939874 2.857614 2.439609 17 H 2.769512 2.736822 3.981064 3.583699 3.656568 18 H 3.443073 3.878199 4.417401 4.147134 3.792775 19 O 2.409469 3.377388 2.714401 2.920931 2.491296 20 H 2.548690 3.531075 2.344677 3.054300 2.776898 21 O 2.795927 3.548486 1.986186 2.403634 2.715876 22 O 2.475480 2.984424 1.186689 2.835972 3.396888 11 12 13 14 15 11 H 0.000000 12 C 2.149855 0.000000 13 H 2.449501 1.092239 0.000000 14 H 2.577202 1.088941 1.784959 0.000000 15 C 3.472856 4.619271 5.204778 5.255455 0.000000 16 H 3.003270 4.349928 5.025292 4.791940 1.089342 17 H 3.624333 5.044764 5.436005 5.756781 1.089692 18 H 4.512957 5.525883 6.183302 6.119007 1.089845 19 O 3.824823 3.768427 4.600653 4.346865 2.350132 20 H 4.087061 3.509531 4.315623 4.122975 3.200822 21 O 3.328441 1.410896 2.053460 1.999664 4.874015 22 O 3.728057 2.260869 2.439835 3.178670 4.729766 16 17 18 19 20 16 H 0.000000 17 H 1.772848 0.000000 18 H 1.766542 1.772423 0.000000 19 O 2.606907 3.312311 2.577541 0.000000 20 H 3.474965 4.066899 3.482509 0.960806 0.000000 21 O 4.802210 5.450418 5.612880 3.383485 2.794037 22 O 4.957216 5.153193 5.452027 3.387858 2.729255 21 22 21 O 0.000000 22 O 1.391092 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 -2.022193 -1.296355 -0.524258 2 1 0 -2.289101 -1.166195 -1.573811 3 1 0 -1.351123 -2.153329 -0.447634 4 1 0 -2.927018 -1.514242 0.041525 5 6 0 -1.352522 -0.041282 0.031438 6 6 0 -0.099634 0.281513 -0.764497 7 1 0 -0.251185 0.304770 -1.842407 8 1 0 0.684142 -0.804478 -0.630284 9 6 0 0.850075 1.316614 -0.222086 10 1 0 0.531264 1.614939 0.775675 11 1 0 0.873890 2.202236 -0.860904 12 6 0 2.284277 0.763405 -0.110938 13 1 0 2.745164 0.638785 -1.093302 14 1 0 2.905976 1.406568 0.510047 15 6 0 -2.318148 1.140912 0.002350 16 1 0 -1.843562 2.034179 0.406709 17 1 0 -2.644201 1.345255 -1.017141 18 1 0 -3.192138 0.911694 0.611746 19 8 0 -1.020826 -0.230303 1.402296 20 1 0 -0.358378 -0.923258 1.466512 21 8 0 2.245113 -0.480218 0.554266 22 8 0 1.658855 -1.400199 -0.308910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6772187 1.0883860 0.9549228 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 512.7284265046 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 = 512.7131983380 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008196 -0.001053 0.002138 Ang= -0.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 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) = -462.005157410 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000098834 0.000077213 -0.000085173 2 1 -0.000066076 0.000019369 -0.000012702 3 1 0.000005836 -0.000006985 -0.000036656 4 1 0.000027957 -0.000033983 0.000048584 5 6 0.000354567 -0.000349357 0.000541526 6 6 0.000871995 -0.000030566 -0.000448023 7 1 -0.000314535 0.000000248 0.000052160 8 1 -0.000329090 0.000115759 0.000043972 9 6 -0.000125935 -0.000109532 0.000511255 10 1 -0.000219824 0.000114039 -0.000123261 11 1 0.000349202 -0.000016555 -0.000116267 12 6 -0.000159873 0.000110135 0.000244326 13 1 -0.000149241 -0.000180741 -0.000070121 14 1 0.000102519 0.000077616 -0.000185973 15 6 0.000109272 0.000124885 0.000008871 16 1 -0.000079536 -0.000002477 0.000024585 17 1 0.000004771 0.000032978 -0.000034702 18 1 -0.000010757 -0.000030272 -0.000023194 19 8 -0.000652427 -0.000351146 -0.000147556 20 1 0.000065295 0.000346297 0.000046905 21 8 0.000172532 -0.000025431 -0.000215984 22 8 0.000142181 0.000118507 -0.000022569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871995 RMS 0.000224256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664089 RMS 0.000202882 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19170 0.00106 0.00237 0.00320 0.00448 Eigenvalues --- 0.00733 0.01324 0.02270 0.02758 0.03832 Eigenvalues --- 0.04327 0.04348 0.04394 0.04433 0.04528 Eigenvalues --- 0.04651 0.04749 0.06519 0.07037 0.07311 Eigenvalues --- 0.07529 0.09117 0.09805 0.10195 0.11432 Eigenvalues --- 0.11829 0.12177 0.12348 0.13493 0.14191 Eigenvalues --- 0.14683 0.15999 0.17301 0.18135 0.18795 Eigenvalues --- 0.20466 0.22626 0.23389 0.25093 0.26040 Eigenvalues --- 0.26431 0.27775 0.29048 0.31194 0.31948 Eigenvalues --- 0.32725 0.32930 0.33028 0.33079 0.33204 Eigenvalues --- 0.33257 0.33531 0.33543 0.33708 0.33888 Eigenvalues --- 0.35359 0.48063 0.49359 0.70572 1.42626 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 -0.94341 0.14594 0.12809 0.10697 0.07068 A35 D28 A23 D15 A17 1 0.06406 -0.06341 -0.05523 0.05516 -0.05240 RFO step: Lambda0=1.332922177D-06 Lambda=-7.78027481D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02404502 RMS(Int)= 0.00028355 Iteration 2 RMS(Cart)= 0.00037560 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06123 0.00003 0.00000 0.00004 0.00004 2.06127 R2 2.06198 0.00001 0.00000 0.00003 0.00003 2.06200 R3 2.05824 0.00001 0.00000 -0.00005 -0.00005 2.05819 R4 2.88607 0.00004 0.00000 0.00047 0.00047 2.88653 R5 2.87054 0.00049 0.00000 0.00089 0.00089 2.87143 R6 2.88508 0.00008 0.00000 0.00111 0.00111 2.88618 R7 2.68913 -0.00023 0.00000 -0.00150 -0.00150 2.68763 R8 2.05746 -0.00001 0.00000 0.00000 0.00000 2.05746 R9 2.84565 0.00003 0.00000 -0.00124 -0.00124 2.84441 R10 2.24252 0.00031 0.00000 -0.00221 -0.00221 2.24030 R11 2.05812 -0.00001 0.00000 0.00005 0.00005 2.05817 R12 2.06403 0.00007 0.00000 0.00078 0.00078 2.06481 R13 2.91247 -0.00030 0.00000 -0.00250 -0.00250 2.90996 R14 2.06403 0.00002 0.00000 0.00040 0.00040 2.06444 R15 2.05780 0.00000 0.00000 -0.00013 -0.00013 2.05767 R16 2.66621 -0.00027 0.00000 -0.00031 -0.00031 2.66590 R17 2.05856 -0.00003 0.00000 -0.00026 -0.00026 2.05830 R18 2.05922 0.00004 0.00000 0.00014 0.00014 2.05936 R19 2.05951 0.00000 0.00000 0.00008 0.00008 2.05959 R20 1.81566 -0.00020 0.00000 -0.00039 -0.00039 1.81527 R21 2.62878 -0.00009 0.00000 0.00135 0.00135 2.63013 A1 1.88787 0.00000 0.00000 0.00067 0.00067 1.88854 A2 1.89698 0.00000 0.00000 0.00018 0.00018 1.89716 A3 1.93836 0.00001 0.00000 0.00047 0.00047 1.93883 A4 1.89370 -0.00001 0.00000 -0.00065 -0.00065 1.89306 A5 1.92858 0.00002 0.00000 0.00072 0.00072 1.92930 A6 1.91735 -0.00002 0.00000 -0.00140 -0.00140 1.91595 A7 1.92372 -0.00015 0.00000 -0.00124 -0.00124 1.92247 A8 1.93058 0.00008 0.00000 -0.00135 -0.00136 1.92923 A9 1.92151 -0.00004 0.00000 0.00014 0.00014 1.92164 A10 1.92532 -0.00009 0.00000 -0.00193 -0.00193 1.92338 A11 1.91850 0.00038 0.00000 0.00540 0.00540 1.92390 A12 1.84277 -0.00018 0.00000 -0.00092 -0.00092 1.84186 A13 1.99159 -0.00054 0.00000 -0.00566 -0.00566 1.98594 A14 2.06862 0.00063 0.00000 0.00433 0.00433 2.07295 A15 2.01498 -0.00005 0.00000 0.00030 0.00031 2.01528 A16 1.91098 0.00015 0.00000 0.00201 0.00202 1.91299 A17 1.93953 0.00028 0.00000 0.00128 0.00125 1.94078 A18 1.94565 -0.00066 0.00000 -0.00486 -0.00487 1.94078 A19 1.89663 -0.00007 0.00000 0.00009 0.00010 1.89672 A20 1.88037 0.00053 0.00000 0.00675 0.00676 1.88713 A21 1.88908 -0.00021 0.00000 -0.00505 -0.00505 1.88402 A22 1.94847 -0.00030 0.00000 -0.00430 -0.00431 1.94417 A23 1.93950 0.00030 0.00000 0.00367 0.00367 1.94316 A24 1.90134 -0.00004 0.00000 -0.00016 -0.00017 1.90117 A25 1.91705 0.00001 0.00000 -0.00019 -0.00019 1.91687 A26 1.91261 -0.00004 0.00000 -0.00288 -0.00289 1.90972 A27 1.84169 0.00009 0.00000 0.00425 0.00424 1.84593 A28 1.93087 0.00010 0.00000 0.00000 0.00000 1.93086 A29 1.93080 0.00001 0.00000 0.00045 0.00045 1.93125 A30 1.91102 -0.00005 0.00000 -0.00001 -0.00001 1.91102 A31 1.90061 -0.00003 0.00000 0.00035 0.00035 1.90096 A32 1.89050 -0.00003 0.00000 -0.00018 -0.00018 1.89031 A33 1.89930 0.00000 0.00000 -0.00063 -0.00063 1.89867 A34 1.89747 0.00016 0.00000 0.00181 0.00181 1.89928 A35 1.87767 -0.00042 0.00000 -0.00127 -0.00127 1.87640 A36 1.75402 -0.00006 0.00000 0.00267 0.00267 1.75670 D1 -1.02854 0.00013 0.00000 -0.01704 -0.01704 -1.04558 D2 1.10535 -0.00003 0.00000 -0.02123 -0.02123 1.08413 D3 3.13535 -0.00023 0.00000 -0.02307 -0.02307 3.11228 D4 1.06661 0.00015 0.00000 -0.01541 -0.01541 1.05120 D5 -3.08268 -0.00001 0.00000 -0.01960 -0.01960 -3.10228 D6 -1.05269 -0.00021 0.00000 -0.02144 -0.02144 -1.07412 D7 -3.12770 0.00013 0.00000 -0.01665 -0.01665 3.13884 D8 -0.99381 -0.00003 0.00000 -0.02083 -0.02083 -1.01464 D9 1.03618 -0.00022 0.00000 -0.02267 -0.02267 1.01351 D10 0.88125 -0.00008 0.00000 -0.02059 -0.02059 0.86066 D11 -2.93800 -0.00006 0.00000 -0.02208 -0.02208 -2.96008 D12 -1.25574 -0.00002 0.00000 -0.01676 -0.01676 -1.27251 D13 1.20819 0.00001 0.00000 -0.01825 -0.01825 1.18994 D14 3.00234 0.00003 0.00000 -0.01770 -0.01769 2.98464 D15 -0.81691 0.00005 0.00000 -0.01918 -0.01918 -0.83610 D16 3.13298 -0.00001 0.00000 -0.01366 -0.01366 3.11932 D17 -1.04250 0.00002 0.00000 -0.01293 -0.01293 -1.05544 D18 1.05066 0.00000 0.00000 -0.01343 -0.01343 1.03723 D19 -1.01725 -0.00020 0.00000 -0.01745 -0.01745 -1.03469 D20 1.09045 -0.00018 0.00000 -0.01672 -0.01672 1.07373 D21 -3.09957 -0.00020 0.00000 -0.01722 -0.01722 -3.11679 D22 1.05470 0.00011 0.00000 -0.01257 -0.01257 1.04212 D23 -3.12079 0.00013 0.00000 -0.01185 -0.01185 -3.13263 D24 -1.02763 0.00011 0.00000 -0.01234 -0.01234 -1.03997 D25 1.13397 0.00019 0.00000 0.03870 0.03870 1.17267 D26 -0.98844 0.00014 0.00000 0.03663 0.03663 -0.95181 D27 -3.06492 0.00015 0.00000 0.03663 0.03663 -3.02829 D28 0.11724 0.00003 0.00000 0.02790 0.02790 0.14514 D29 -1.97807 -0.00015 0.00000 0.02567 0.02567 -1.95240 D30 2.19617 0.00037 0.00000 0.03456 0.03456 2.23073 D31 2.57241 -0.00012 0.00000 0.02419 0.02420 2.59661 D32 0.47710 -0.00031 0.00000 0.02197 0.02197 0.49907 D33 -1.63184 0.00022 0.00000 0.03085 0.03085 -1.60099 D34 1.25178 -0.00026 0.00000 -0.03256 -0.03255 1.21924 D35 -2.88458 -0.00025 0.00000 -0.03324 -0.03323 -2.91782 D36 -0.86279 0.00000 0.00000 -0.02609 -0.02609 -0.88888 D37 -2.93435 -0.00014 0.00000 -0.02867 -0.02866 -2.96301 D38 -0.78753 -0.00013 0.00000 -0.02935 -0.02935 -0.81688 D39 1.23426 0.00013 0.00000 -0.02220 -0.02220 1.21206 D40 -0.88642 -0.00005 0.00000 -0.02762 -0.02763 -0.91405 D41 1.26040 -0.00004 0.00000 -0.02830 -0.02832 1.23208 D42 -3.00100 0.00022 0.00000 -0.02116 -0.02117 -3.02217 D43 1.23446 -0.00052 0.00000 0.00180 0.00180 1.23625 D44 -0.90189 -0.00010 0.00000 0.00903 0.00903 -0.89286 D45 -2.96499 -0.00015 0.00000 0.00836 0.00837 -2.95662 D46 -0.87279 -0.00034 0.00000 0.00792 0.00792 -0.86488 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.093115 0.001800 NO RMS Displacement 0.024100 0.001200 NO Predicted change in Energy=-3.916877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033334 -1.307378 -0.529184 2 1 0 -2.295122 -1.181335 -1.580549 3 1 0 -1.363610 -2.164717 -0.445044 4 1 0 -2.940917 -1.522123 0.033323 5 6 0 -1.366708 -0.050037 0.025727 6 6 0 -0.096842 0.255315 -0.750850 7 1 0 -0.229907 0.245744 -1.831406 8 1 0 0.690762 -0.824147 -0.569991 9 6 0 0.839186 1.309437 -0.223319 10 1 0 0.517723 1.619650 0.769985 11 1 0 0.855029 2.185936 -0.875534 12 6 0 2.278346 0.772448 -0.115112 13 1 0 2.719680 0.613745 -1.101767 14 1 0 2.908366 1.442392 0.467890 15 6 0 -2.324241 1.137960 -0.040934 16 1 0 -1.858273 2.030253 0.375067 17 1 0 -2.615683 1.339363 -1.071511 18 1 0 -3.219386 0.916639 0.540093 19 8 0 -1.069688 -0.222769 1.405831 20 1 0 -0.389580 -0.895313 1.494647 21 8 0 2.259429 -0.448087 0.592072 22 8 0 1.670108 -1.401224 -0.233371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090775 0.000000 3 H 1.091164 1.767519 0.000000 4 H 1.089145 1.771375 1.769084 0.000000 5 C 1.527488 2.172996 2.166450 2.155279 0.000000 6 C 2.498229 2.754052 2.748595 3.444267 1.519497 7 H 2.712990 2.522816 3.002932 3.735257 2.197441 8 H 2.766925 3.172430 2.456254 3.747032 2.277566 9 C 3.897774 4.227282 4.119614 4.729987 2.603106 10 H 4.094291 4.613310 4.397402 4.730285 2.625425 11 H 4.545970 4.664656 4.902638 5.383765 3.278409 12 C 4.804967 5.184727 4.690377 5.703314 3.739350 13 H 5.158459 5.347877 4.982408 6.155706 4.290736 14 H 5.742454 6.177082 5.665198 6.572009 4.549627 15 C 2.510517 2.783953 3.463206 2.731638 1.527302 16 H 3.462383 3.785442 4.302912 3.729381 2.165937 17 H 2.763781 2.591486 3.773423 3.084565 2.166634 18 H 2.737941 3.122960 3.729497 2.506376 2.152080 19 O 2.418526 3.367344 2.698757 2.659623 1.422232 20 H 2.639624 3.629012 2.514462 3.006273 1.956271 21 O 4.519227 5.099204 4.141116 5.339415 3.691620 22 O 3.716422 4.193602 3.135471 4.620313 3.333930 6 7 8 9 10 6 C 0.000000 7 H 1.088760 0.000000 8 H 1.348431 1.893004 0.000000 9 C 1.505194 2.204619 2.166655 0.000000 10 H 2.133551 3.035425 2.792422 1.089139 0.000000 11 H 2.156131 2.419736 3.030006 1.092651 1.772622 12 C 2.512590 3.084545 2.297053 1.539886 2.144981 13 H 2.860840 3.060696 2.542996 2.189044 3.060052 14 H 3.453368 4.070317 3.336490 2.185624 2.416165 15 C 2.498870 2.896218 3.635933 3.173317 2.994391 16 H 2.742396 3.271785 3.941867 2.855508 2.443340 17 H 2.760896 2.732283 3.983074 3.557590 3.645257 18 H 3.442987 3.874415 4.421750 4.148384 3.809600 19 O 2.413766 3.377046 2.713800 2.940337 2.513699 20 H 2.540059 3.519962 2.331294 3.053227 2.770086 21 O 2.801826 3.542801 1.988097 2.402258 2.709378 22 O 2.476695 2.979308 1.185517 2.835175 3.385321 11 12 13 14 15 11 H 0.000000 12 C 2.145232 0.000000 13 H 2.449466 1.092452 0.000000 14 H 2.563949 1.088871 1.784960 0.000000 15 C 3.450010 4.617674 5.180860 5.266095 0.000000 16 H 2.991697 4.351318 5.014498 4.803649 1.089206 17 H 3.577840 5.018726 5.384564 5.735459 1.089766 18 H 4.496217 5.538514 6.169274 6.150688 1.089889 19 O 3.835495 3.809600 4.620293 4.413321 2.349174 20 H 4.081777 3.534201 4.322744 4.170796 3.199238 21 O 3.326301 1.410735 2.051441 2.002611 4.891450 22 O 3.734226 2.260263 2.432244 3.179812 4.737016 16 17 18 19 20 16 H 0.000000 17 H 1.773016 0.000000 18 H 1.766351 1.772122 0.000000 19 O 2.600087 3.311734 2.582432 0.000000 20 H 3.459690 4.066261 3.493157 0.960599 0.000000 21 O 4.810897 5.452450 5.646467 3.434529 2.834061 22 O 4.959306 5.155706 5.466067 3.403267 2.735746 21 22 21 O 0.000000 22 O 1.391807 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 -2.037838 -1.282926 -0.546792 2 1 0 -2.310264 -1.129302 -1.591767 3 1 0 -1.371594 -2.145302 -0.491417 4 1 0 -2.940401 -1.507365 0.019992 5 6 0 -1.358939 -0.043105 0.032139 6 6 0 -0.095959 0.275547 -0.750303 7 1 0 -0.240670 0.293717 -1.829250 8 1 0 0.688071 -0.811870 -0.605085 9 6 0 0.851000 1.311613 -0.206755 10 1 0 0.541798 1.598350 0.797436 11 1 0 0.864270 2.204108 -0.836962 12 6 0 2.288505 0.765195 -0.127664 13 1 0 2.718407 0.629178 -1.122719 14 1 0 2.928131 1.417283 0.465044 15 6 0 -2.311112 1.150762 0.005639 16 1 0 -1.836196 2.030099 0.438756 17 1 0 -2.612585 1.379342 -1.016347 18 1 0 -3.201072 0.919225 0.590636 19 8 0 -1.047990 -0.251817 1.404179 20 1 0 -0.370378 -0.929625 1.468740 21 8 0 2.271012 -0.472588 0.548915 22 8 0 1.668046 -1.401890 -0.293674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6823043 1.0790163 0.9479051 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 512.0707394601 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 = 512.0555313984 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002558 0.000595 0.000700 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005176611 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000035856 -0.000018604 0.000063502 2 1 0.000009985 -0.000007509 -0.000006658 3 1 0.000004214 -0.000009562 0.000008278 4 1 -0.000013052 0.000004163 -0.000009633 5 6 -0.000016717 0.000098598 -0.000178058 6 6 -0.000206685 -0.000115864 0.000171461 7 1 0.000091769 0.000022429 -0.000017305 8 1 0.000025842 0.000072265 -0.000002678 9 6 0.000060803 -0.000068242 -0.000046298 10 1 0.000083194 0.000044163 0.000032612 11 1 -0.000111768 -0.000034149 -0.000024171 12 6 0.000033541 -0.000060426 -0.000165415 13 1 0.000092478 0.000136106 0.000020785 14 1 -0.000048258 -0.000060702 0.000148221 15 6 -0.000038811 -0.000044917 -0.000041731 16 1 0.000016936 0.000007297 0.000001507 17 1 -0.000015118 -0.000007082 0.000006333 18 1 0.000002418 0.000006425 0.000020034 19 8 0.000173079 0.000083244 0.000034616 20 1 -0.000024195 -0.000061880 -0.000008493 21 8 -0.000148131 -0.000155845 -0.000113568 22 8 -0.000007381 0.000170091 0.000106658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206685 RMS 0.000079719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466291 RMS 0.000092243 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19244 0.00165 0.00223 0.00312 0.00453 Eigenvalues --- 0.00741 0.01316 0.02312 0.02775 0.03831 Eigenvalues --- 0.04337 0.04345 0.04394 0.04433 0.04528 Eigenvalues --- 0.04655 0.04751 0.06499 0.07038 0.07311 Eigenvalues --- 0.07513 0.09119 0.09796 0.10190 0.11426 Eigenvalues --- 0.11829 0.12177 0.12348 0.13493 0.14192 Eigenvalues --- 0.14683 0.15999 0.17301 0.18126 0.18795 Eigenvalues --- 0.20469 0.22628 0.23402 0.25074 0.26056 Eigenvalues --- 0.26432 0.27774 0.29059 0.31205 0.31947 Eigenvalues --- 0.32725 0.32930 0.33027 0.33079 0.33204 Eigenvalues --- 0.33258 0.33533 0.33545 0.33711 0.33896 Eigenvalues --- 0.35366 0.48108 0.49385 0.70561 1.42793 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.94332 -0.14538 -0.12861 -0.10664 -0.06736 A35 D28 D15 D32 A23 1 -0.06411 0.05936 -0.05906 -0.05725 0.05557 RFO step: Lambda0=2.043895511D-07 Lambda=-1.75214102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01304061 RMS(Int)= 0.00007728 Iteration 2 RMS(Cart)= 0.00010760 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06127 0.00000 0.00000 0.00005 0.00005 2.06131 R2 2.06200 0.00001 0.00000 -0.00001 -0.00001 2.06199 R3 2.05819 0.00001 0.00000 0.00004 0.00004 2.05823 R4 2.88653 -0.00001 0.00000 0.00000 0.00000 2.88654 R5 2.87143 -0.00018 0.00000 -0.00024 -0.00024 2.87119 R6 2.88618 -0.00001 0.00000 -0.00011 -0.00011 2.88608 R7 2.68763 0.00005 0.00000 0.00027 0.00027 2.68790 R8 2.05746 0.00001 0.00000 -0.00007 -0.00007 2.05739 R9 2.84441 0.00000 0.00000 0.00064 0.00064 2.84504 R10 2.24030 0.00001 0.00000 -0.00086 -0.00086 2.23944 R11 2.05817 0.00002 0.00000 -0.00003 -0.00003 2.05814 R12 2.06481 -0.00001 0.00000 -0.00026 -0.00026 2.06455 R13 2.90996 -0.00008 0.00000 0.00124 0.00124 2.91120 R14 2.06444 0.00000 0.00000 -0.00015 -0.00015 2.06429 R15 2.05767 0.00001 0.00000 0.00008 0.00008 2.05775 R16 2.66590 -0.00008 0.00000 -0.00003 -0.00003 2.66587 R17 2.05830 0.00001 0.00000 0.00011 0.00011 2.05841 R18 2.05936 0.00000 0.00000 -0.00002 -0.00002 2.05934 R19 2.05959 0.00001 0.00000 0.00002 0.00002 2.05961 R20 1.81527 0.00002 0.00000 0.00005 0.00005 1.81532 R21 2.63013 -0.00024 0.00000 -0.00087 -0.00087 2.62926 A1 1.88854 0.00000 0.00000 -0.00007 -0.00007 1.88846 A2 1.89716 0.00000 0.00000 -0.00008 -0.00008 1.89707 A3 1.93883 0.00001 0.00000 -0.00001 -0.00001 1.93882 A4 1.89306 0.00000 0.00000 0.00014 0.00014 1.89319 A5 1.92930 0.00000 0.00000 -0.00016 -0.00016 1.92915 A6 1.91595 0.00000 0.00000 0.00019 0.00019 1.91614 A7 1.92247 0.00006 0.00000 0.00055 0.00055 1.92302 A8 1.92923 -0.00004 0.00000 0.00009 0.00009 1.92932 A9 1.92164 0.00000 0.00000 -0.00027 -0.00027 1.92137 A10 1.92338 0.00003 0.00000 0.00032 0.00032 1.92371 A11 1.92390 -0.00011 0.00000 -0.00086 -0.00086 1.92304 A12 1.84186 0.00005 0.00000 0.00015 0.00015 1.84200 A13 1.98594 0.00015 0.00000 0.00112 0.00112 1.98706 A14 2.07295 -0.00020 0.00000 -0.00127 -0.00127 2.07169 A15 2.01528 0.00004 0.00000 0.00048 0.00048 2.01576 A16 1.91299 0.00004 0.00000 -0.00032 -0.00032 1.91267 A17 1.94078 0.00005 0.00000 -0.00115 -0.00115 1.93962 A18 1.94078 -0.00019 0.00000 0.00238 0.00238 1.94316 A19 1.89672 -0.00003 0.00000 -0.00011 -0.00011 1.89662 A20 1.88713 -0.00003 0.00000 -0.00126 -0.00126 1.88587 A21 1.88402 0.00016 0.00000 0.00042 0.00042 1.88444 A22 1.94417 0.00011 0.00000 0.00100 0.00100 1.94517 A23 1.94316 0.00011 0.00000 -0.00132 -0.00132 1.94184 A24 1.90117 -0.00047 0.00000 0.00109 0.00109 1.90226 A25 1.91687 -0.00005 0.00000 0.00004 0.00004 1.91691 A26 1.90972 0.00016 0.00000 0.00083 0.00083 1.91055 A27 1.84593 0.00013 0.00000 -0.00174 -0.00174 1.84419 A28 1.93086 -0.00002 0.00000 0.00015 0.00015 1.93101 A29 1.93125 0.00001 0.00000 0.00002 0.00002 1.93126 A30 1.91102 0.00000 0.00000 -0.00020 -0.00020 1.91082 A31 1.90096 0.00001 0.00000 -0.00004 -0.00004 1.90092 A32 1.89031 0.00000 0.00000 -0.00007 -0.00007 1.89025 A33 1.89867 0.00000 0.00000 0.00015 0.00015 1.89882 A34 1.89928 -0.00002 0.00000 -0.00015 -0.00015 1.89913 A35 1.87640 -0.00034 0.00000 0.00031 0.00031 1.87671 A36 1.75670 -0.00014 0.00000 -0.00143 -0.00143 1.75527 D1 -1.04558 -0.00004 0.00000 0.00429 0.00429 -1.04129 D2 1.08413 0.00001 0.00000 0.00513 0.00513 1.08925 D3 3.11228 0.00006 0.00000 0.00519 0.00519 3.11747 D4 1.05120 -0.00005 0.00000 0.00409 0.00409 1.05529 D5 -3.10228 0.00001 0.00000 0.00492 0.00492 -3.09735 D6 -1.07412 0.00006 0.00000 0.00499 0.00499 -1.06913 D7 3.13884 -0.00004 0.00000 0.00428 0.00428 -3.14007 D8 -1.01464 0.00001 0.00000 0.00511 0.00511 -1.00953 D9 1.01351 0.00006 0.00000 0.00518 0.00518 1.01869 D10 0.86066 0.00006 0.00000 0.01092 0.01092 0.87157 D11 -2.96008 0.00008 0.00000 0.01162 0.01162 -2.94846 D12 -1.27251 0.00004 0.00000 0.01023 0.01023 -1.26228 D13 1.18994 0.00006 0.00000 0.01093 0.01093 1.20087 D14 2.98464 0.00002 0.00000 0.01037 0.01037 2.99501 D15 -0.83610 0.00005 0.00000 0.01107 0.01107 -0.82503 D16 3.11932 -0.00001 0.00000 0.00446 0.00446 3.12378 D17 -1.05544 -0.00001 0.00000 0.00452 0.00452 -1.05092 D18 1.03723 0.00000 0.00000 0.00458 0.00458 1.04181 D19 -1.03469 0.00006 0.00000 0.00543 0.00543 -1.02927 D20 1.07373 0.00006 0.00000 0.00548 0.00548 1.07922 D21 -3.11679 0.00007 0.00000 0.00554 0.00554 -3.11124 D22 1.04212 -0.00003 0.00000 0.00466 0.00466 1.04678 D23 -3.13263 -0.00003 0.00000 0.00471 0.00471 -3.12792 D24 -1.03997 -0.00002 0.00000 0.00477 0.00477 -1.03520 D25 1.17267 -0.00003 0.00000 -0.00541 -0.00541 1.16725 D26 -0.95181 -0.00003 0.00000 -0.00535 -0.00535 -0.95716 D27 -3.02829 -0.00004 0.00000 -0.00537 -0.00537 -3.03366 D28 0.14514 0.00003 0.00000 -0.01892 -0.01892 0.12622 D29 -1.95240 0.00001 0.00000 -0.01784 -0.01784 -1.97024 D30 2.23073 -0.00010 0.00000 -0.01920 -0.01920 2.21152 D31 2.59661 0.00009 0.00000 -0.01799 -0.01799 2.57862 D32 0.49907 0.00007 0.00000 -0.01691 -0.01691 0.48216 D33 -1.60099 -0.00004 0.00000 -0.01827 -0.01827 -1.61926 D34 1.21924 0.00008 0.00000 0.01880 0.01880 1.23803 D35 -2.91782 0.00018 0.00000 0.01862 0.01862 -2.89920 D36 -0.88888 0.00011 0.00000 0.01641 0.01641 -0.87247 D37 -2.96301 0.00000 0.00000 0.01903 0.01903 -2.94398 D38 -0.81688 0.00010 0.00000 0.01886 0.01886 -0.79802 D39 1.21206 0.00003 0.00000 0.01664 0.01664 1.22870 D40 -0.91405 0.00003 0.00000 0.01846 0.01846 -0.89559 D41 1.23208 0.00013 0.00000 0.01828 0.01828 1.25036 D42 -3.02217 0.00006 0.00000 0.01607 0.01607 -3.00610 D43 1.23625 -0.00009 0.00000 -0.00181 -0.00181 1.23444 D44 -0.89286 -0.00004 0.00000 -0.00425 -0.00425 -0.89712 D45 -2.95662 -0.00013 0.00000 -0.00377 -0.00377 -2.96039 D46 -0.86488 0.00009 0.00000 -0.00618 -0.00618 -0.87105 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.052844 0.001800 NO RMS Displacement 0.013023 0.001200 NO Predicted change in Energy=-8.713234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028398 -1.309084 -0.523261 2 1 0 -2.291419 -1.189253 -1.575070 3 1 0 -1.356237 -2.164121 -0.435298 4 1 0 -2.934988 -1.523324 0.041078 5 6 0 -1.364478 -0.047141 0.024407 6 6 0 -0.099282 0.261360 -0.758276 7 1 0 -0.237994 0.258677 -1.838123 8 1 0 0.685704 -0.820317 -0.588319 9 6 0 0.840818 1.311104 -0.228301 10 1 0 0.513866 1.628095 0.761044 11 1 0 0.866581 2.184214 -0.884501 12 6 0 2.276681 0.766737 -0.104903 13 1 0 2.733212 0.618017 -1.086097 14 1 0 2.899325 1.427904 0.495854 15 6 0 -2.327415 1.136483 -0.040921 16 1 0 -1.861701 2.033222 0.365856 17 1 0 -2.628563 1.330640 -1.070087 18 1 0 -3.216493 0.914759 0.549214 19 8 0 -1.059712 -0.214748 1.403600 20 1 0 -0.379694 -0.887599 1.491035 21 8 0 2.244162 -0.460851 0.589427 22 8 0 1.661363 -1.403022 -0.252295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090798 0.000000 3 H 1.091159 1.767488 0.000000 4 H 1.089166 1.771361 1.769183 0.000000 5 C 1.527491 2.173008 2.166333 2.155433 0.000000 6 C 2.498602 2.752616 2.750856 3.444603 1.519371 7 H 2.718875 2.526312 3.014687 3.739077 2.198069 8 H 2.758527 3.158014 2.449234 3.741626 2.275188 9 C 3.896765 4.228058 4.116684 4.728980 2.602311 10 H 4.091401 4.611345 4.394249 4.726985 2.622447 11 H 4.551321 4.672272 4.904154 5.390219 3.283700 12 C 4.797683 5.182164 4.679443 5.694487 3.733251 13 H 5.167536 5.362111 4.988730 6.163145 4.297292 14 H 5.728189 6.171066 5.646193 6.554065 4.536302 15 C 2.510550 2.786388 3.463049 2.729550 1.527247 16 H 3.462560 3.786317 4.302910 3.729134 2.166040 17 H 2.761767 2.592013 3.772947 3.077936 2.166589 18 H 2.739936 3.129730 3.729520 2.506331 2.151891 19 O 2.418412 3.367378 2.696206 2.661859 1.422374 20 H 2.636904 3.625836 2.508766 3.006002 1.956315 21 O 4.495814 5.078101 4.112671 5.315367 3.675961 22 O 3.700889 4.173717 3.117478 4.607275 3.327265 6 7 8 9 10 6 C 0.000000 7 H 1.088723 0.000000 8 H 1.347261 1.891945 0.000000 9 C 1.505531 2.205213 2.167170 0.000000 10 H 2.133600 3.032535 2.800898 1.089121 0.000000 11 H 2.155503 2.416025 3.024507 1.092513 1.772426 12 C 2.515453 3.096090 2.298617 1.540541 2.144602 13 H 2.873620 3.085893 2.551250 2.190282 3.059033 14 H 3.453304 4.081337 3.336172 2.185290 2.408488 15 C 2.499003 2.892431 3.634225 3.178569 2.992943 16 H 2.740308 3.262354 3.942385 2.859735 2.442052 17 H 2.763666 2.730166 3.980337 3.570097 3.649162 18 H 3.442886 3.873148 4.419458 4.150107 3.803854 19 O 2.413051 3.377591 2.716787 2.933145 2.507010 20 H 2.541287 3.523823 2.337373 3.046320 2.767681 21 O 2.798146 3.545676 1.986226 2.403722 2.717917 22 O 2.475087 2.980546 1.185061 2.835551 3.395774 11 12 13 14 15 11 H 0.000000 12 C 2.146018 0.000000 13 H 2.444979 1.092373 0.000000 14 H 2.570882 1.088914 1.784959 0.000000 15 C 3.465686 4.619362 5.193375 5.262306 0.000000 16 H 3.004949 4.353367 5.022369 4.801112 1.089265 17 H 3.602647 5.031003 5.408948 5.746232 1.089756 18 H 4.509829 5.533963 6.177482 6.137540 1.089900 19 O 3.834193 3.790833 4.612847 4.381356 2.349370 20 H 4.078286 3.512859 4.312618 4.135687 3.199597 21 O 3.326644 1.410718 2.051952 2.001346 4.883455 22 O 3.728220 2.260133 2.434890 3.179060 4.733299 16 17 18 19 20 16 H 0.000000 17 H 1.773029 0.000000 18 H 1.766364 1.772217 0.000000 19 O 2.602588 3.311894 2.580206 0.000000 20 H 3.463173 4.066614 3.490408 0.960624 0.000000 21 O 4.809209 5.450402 5.631401 3.411602 2.807069 22 O 4.960026 5.152200 5.459671 3.399740 2.733272 21 22 21 O 0.000000 22 O 1.391344 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 -2.028518 -1.291132 -0.534165 2 1 0 -2.301840 -1.149153 -1.580577 3 1 0 -1.358014 -2.149617 -0.470498 4 1 0 -2.929964 -1.514365 0.034910 5 6 0 -1.355377 -0.042441 0.032296 6 6 0 -0.097282 0.278509 -0.756803 7 1 0 -0.246946 0.298233 -1.835010 8 1 0 0.686207 -0.808548 -0.616930 9 6 0 0.851222 1.314654 -0.215170 10 1 0 0.535253 1.612289 0.783710 11 1 0 0.872893 2.200895 -0.853677 12 6 0 2.286658 0.763967 -0.117537 13 1 0 2.732776 0.634048 -1.106162 14 1 0 2.917301 1.411039 0.490181 15 6 0 -2.315447 1.144894 0.000917 16 1 0 -1.843000 2.031873 0.421106 17 1 0 -2.626445 1.360825 -1.020955 18 1 0 -3.199142 0.913604 0.595450 19 8 0 -1.037133 -0.238978 1.404609 20 1 0 -0.358242 -0.915326 1.471380 21 8 0 2.257578 -0.477436 0.551937 22 8 0 1.663508 -1.400647 -0.302815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6790434 1.0834612 0.9513191 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 512.3757638229 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 = 512.3605438574 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001717 -0.000152 -0.000411 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005184412 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.000006927 -0.000000174 -0.000007264 2 1 0.000004074 0.000000311 0.000002401 3 1 -0.000002214 0.000003611 0.000002374 4 1 0.000003490 0.000003273 -0.000004351 5 6 -0.000033816 0.000027828 0.000007550 6 6 -0.000023860 -0.000004237 -0.000003533 7 1 -0.000007856 0.000017563 0.000003010 8 1 -0.000012675 -0.000002559 -0.000033192 9 6 -0.000003302 0.000015228 0.000012492 10 1 0.000002443 -0.000011015 0.000004730 11 1 -0.000002150 -0.000005430 0.000006236 12 6 0.000004196 -0.000008644 -0.000015680 13 1 -0.000001685 0.000004202 0.000001638 14 1 -0.000007770 0.000001957 -0.000002959 15 6 -0.000001770 -0.000007163 -0.000001588 16 1 0.000001448 -0.000004080 -0.000000630 17 1 0.000002305 -0.000001858 0.000005321 18 1 0.000003079 0.000000727 -0.000000022 19 8 0.000023616 0.000013725 -0.000013080 20 1 -0.000010958 -0.000014929 0.000000829 21 8 0.000017579 0.000034558 0.000024688 22 8 0.000038898 -0.000062895 0.000011028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062895 RMS 0.000014850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146709 RMS 0.000030951 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19179 0.00177 0.00227 0.00314 0.00451 Eigenvalues --- 0.00733 0.01309 0.02312 0.02773 0.03834 Eigenvalues --- 0.04336 0.04346 0.04394 0.04433 0.04528 Eigenvalues --- 0.04655 0.04752 0.06494 0.07038 0.07312 Eigenvalues --- 0.07509 0.09120 0.09793 0.10190 0.11425 Eigenvalues --- 0.11829 0.12177 0.12348 0.13493 0.14192 Eigenvalues --- 0.14683 0.15999 0.17301 0.18126 0.18795 Eigenvalues --- 0.20472 0.22629 0.23426 0.25070 0.26064 Eigenvalues --- 0.26432 0.27772 0.29069 0.31205 0.31945 Eigenvalues --- 0.32725 0.32930 0.33027 0.33079 0.33204 Eigenvalues --- 0.33258 0.33534 0.33543 0.33710 0.33896 Eigenvalues --- 0.35356 0.48138 0.49406 0.70553 1.42971 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 0.94383 -0.14365 -0.12848 -0.10600 -0.06691 A35 D28 D15 A23 D32 1 -0.06404 0.06079 -0.05936 0.05521 -0.05506 RFO step: Lambda0=1.380894803D-08 Lambda=-3.20914592D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122892 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06131 0.00000 0.00000 -0.00002 -0.00002 2.06129 R2 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R3 2.05823 -0.00001 0.00000 -0.00001 -0.00001 2.05822 R4 2.88654 -0.00001 0.00000 -0.00004 -0.00004 2.88650 R5 2.87119 -0.00001 0.00000 0.00000 0.00000 2.87120 R6 2.88608 -0.00001 0.00000 -0.00006 -0.00006 2.88601 R7 2.68790 -0.00001 0.00000 -0.00005 -0.00005 2.68785 R8 2.05739 0.00000 0.00000 0.00001 0.00001 2.05740 R9 2.84504 0.00000 0.00000 -0.00004 -0.00004 2.84500 R10 2.23944 0.00002 0.00000 0.00019 0.00019 2.23963 R11 2.05814 0.00000 0.00000 -0.00001 -0.00001 2.05813 R12 2.06455 -0.00001 0.00000 0.00000 0.00000 2.06455 R13 2.91120 0.00005 0.00000 -0.00012 -0.00012 2.91108 R14 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R15 2.05775 -0.00001 0.00000 -0.00001 -0.00001 2.05774 R16 2.66587 0.00003 0.00000 -0.00003 -0.00003 2.66584 R17 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05841 R18 2.05934 0.00000 0.00000 -0.00002 -0.00002 2.05933 R19 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05960 R20 1.81532 0.00000 0.00000 -0.00001 -0.00001 1.81531 R21 2.62926 0.00005 0.00000 0.00013 0.00013 2.62939 A1 1.88846 0.00000 0.00000 -0.00004 -0.00004 1.88843 A2 1.89707 0.00000 0.00000 0.00001 0.00001 1.89708 A3 1.93882 0.00000 0.00000 -0.00001 -0.00001 1.93881 A4 1.89319 0.00000 0.00000 0.00002 0.00002 1.89321 A5 1.92915 0.00000 0.00000 -0.00004 -0.00004 1.92910 A6 1.91614 0.00000 0.00000 0.00007 0.00007 1.91621 A7 1.92302 0.00000 0.00000 -0.00005 -0.00005 1.92297 A8 1.92932 0.00000 0.00000 0.00007 0.00007 1.92939 A9 1.92137 0.00000 0.00000 0.00006 0.00006 1.92142 A10 1.92371 0.00000 0.00000 -0.00006 -0.00006 1.92365 A11 1.92304 0.00000 0.00000 -0.00008 -0.00008 1.92296 A12 1.84200 0.00000 0.00000 0.00006 0.00006 1.84206 A13 1.98706 0.00000 0.00000 -0.00007 -0.00007 1.98699 A14 2.07169 -0.00003 0.00000 -0.00010 -0.00010 2.07159 A15 2.01576 0.00001 0.00000 -0.00019 -0.00019 2.01557 A16 1.91267 -0.00004 0.00000 0.00000 0.00000 1.91267 A17 1.93962 -0.00005 0.00000 -0.00001 -0.00001 1.93962 A18 1.94316 0.00015 0.00000 -0.00006 -0.00006 1.94310 A19 1.89662 0.00002 0.00000 0.00008 0.00008 1.89669 A20 1.88587 -0.00004 0.00000 -0.00004 -0.00004 1.88582 A21 1.88444 -0.00005 0.00000 0.00004 0.00004 1.88448 A22 1.94517 0.00001 0.00000 0.00007 0.00007 1.94524 A23 1.94184 -0.00007 0.00000 -0.00009 -0.00009 1.94175 A24 1.90226 0.00013 0.00000 -0.00011 -0.00011 1.90215 A25 1.91691 0.00001 0.00000 0.00000 0.00000 1.91690 A26 1.91055 -0.00004 0.00000 0.00013 0.00013 1.91067 A27 1.84419 -0.00004 0.00000 0.00000 0.00000 1.84419 A28 1.93101 0.00000 0.00000 -0.00002 -0.00002 1.93099 A29 1.93126 0.00000 0.00000 -0.00004 -0.00004 1.93122 A30 1.91082 0.00000 0.00000 0.00003 0.00003 1.91085 A31 1.90092 0.00000 0.00000 -0.00002 -0.00002 1.90090 A32 1.89025 0.00000 0.00000 0.00002 0.00002 1.89027 A33 1.89882 0.00000 0.00000 0.00003 0.00003 1.89885 A34 1.89913 0.00000 0.00000 -0.00007 -0.00007 1.89906 A35 1.87671 0.00012 0.00000 0.00007 0.00007 1.87678 A36 1.75527 0.00005 0.00000 0.00017 0.00017 1.75544 D1 -1.04129 0.00000 0.00000 0.00089 0.00089 -1.04039 D2 1.08925 0.00000 0.00000 0.00083 0.00083 1.09009 D3 3.11747 0.00001 0.00000 0.00098 0.00098 3.11846 D4 1.05529 0.00000 0.00000 0.00080 0.00080 1.05610 D5 -3.09735 0.00000 0.00000 0.00075 0.00075 -3.09661 D6 -1.06913 0.00001 0.00000 0.00089 0.00089 -1.06824 D7 -3.14007 0.00000 0.00000 0.00084 0.00084 -3.13923 D8 -1.00953 0.00000 0.00000 0.00078 0.00078 -1.00875 D9 1.01869 0.00001 0.00000 0.00093 0.00093 1.01962 D10 0.87157 0.00001 0.00000 0.00051 0.00051 0.87208 D11 -2.94846 -0.00001 0.00000 -0.00006 -0.00006 -2.94853 D12 -1.26228 0.00001 0.00000 0.00049 0.00049 -1.26179 D13 1.20087 -0.00001 0.00000 -0.00008 -0.00008 1.20078 D14 2.99501 0.00001 0.00000 0.00050 0.00050 2.99550 D15 -0.82503 -0.00001 0.00000 -0.00008 -0.00008 -0.82511 D16 3.12378 0.00000 0.00000 0.00029 0.00029 3.12407 D17 -1.05092 0.00000 0.00000 0.00023 0.00023 -1.05069 D18 1.04181 0.00000 0.00000 0.00025 0.00025 1.04206 D19 -1.02927 0.00000 0.00000 0.00024 0.00024 -1.02903 D20 1.07922 0.00000 0.00000 0.00017 0.00017 1.07939 D21 -3.11124 0.00000 0.00000 0.00020 0.00020 -3.11104 D22 1.04678 0.00000 0.00000 0.00015 0.00015 1.04693 D23 -3.12792 0.00000 0.00000 0.00009 0.00009 -3.12783 D24 -1.03520 0.00000 0.00000 0.00012 0.00012 -1.03508 D25 1.16725 -0.00001 0.00000 -0.00248 -0.00248 1.16477 D26 -0.95716 -0.00001 0.00000 -0.00241 -0.00241 -0.95957 D27 -3.03366 -0.00001 0.00000 -0.00233 -0.00233 -3.03599 D28 0.12622 0.00000 0.00000 0.00202 0.00202 0.12824 D29 -1.97024 0.00003 0.00000 0.00194 0.00194 -1.96830 D30 2.21152 0.00002 0.00000 0.00193 0.00193 2.21345 D31 2.57862 -0.00002 0.00000 0.00149 0.00149 2.58010 D32 0.48216 0.00001 0.00000 0.00140 0.00140 0.48356 D33 -1.61926 0.00000 0.00000 0.00139 0.00139 -1.61787 D34 1.23803 0.00002 0.00000 -0.00139 -0.00139 1.23664 D35 -2.89920 -0.00001 0.00000 -0.00141 -0.00141 -2.90061 D36 -0.87247 -0.00003 0.00000 -0.00152 -0.00152 -0.87400 D37 -2.94398 0.00003 0.00000 -0.00146 -0.00146 -2.94544 D38 -0.79802 0.00000 0.00000 -0.00148 -0.00148 -0.79950 D39 1.22870 -0.00001 0.00000 -0.00159 -0.00159 1.22711 D40 -0.89559 0.00001 0.00000 -0.00137 -0.00137 -0.89697 D41 1.25036 -0.00002 0.00000 -0.00139 -0.00139 1.24897 D42 -3.00610 -0.00003 0.00000 -0.00150 -0.00150 -3.00760 D43 1.23444 0.00009 0.00000 0.00020 0.00020 1.23464 D44 -0.89712 0.00003 0.00000 0.00010 0.00010 -0.89702 D45 -2.96039 0.00005 0.00000 0.00004 0.00004 -2.96035 D46 -0.87105 0.00004 0.00000 0.00079 0.00079 -0.87027 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004445 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-1.535528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028570 -1.309014 -0.523243 2 1 0 -2.290336 -1.189566 -1.575397 3 1 0 -1.356828 -2.164263 -0.434160 4 1 0 -2.935878 -1.522660 0.040158 5 6 0 -1.364714 -0.047120 0.024553 6 6 0 -0.099177 0.261078 -0.757699 7 1 0 -0.237673 0.258757 -1.837582 8 1 0 0.686364 -0.820700 -0.587714 9 6 0 0.840747 1.310807 -0.227440 10 1 0 0.514536 1.626465 0.762570 11 1 0 0.865387 2.184635 -0.882728 12 6 0 2.276964 0.767120 -0.105940 13 1 0 2.732256 0.618364 -1.087705 14 1 0 2.900082 1.428755 0.493800 15 6 0 -2.327344 1.136680 -0.041309 16 1 0 -1.861486 2.033411 0.365311 17 1 0 -2.628158 1.330617 -1.070606 18 1 0 -3.216618 0.915348 0.548663 19 8 0 -1.060385 -0.214595 1.403834 20 1 0 -0.382047 -0.889085 1.491640 21 8 0 2.245824 -0.460222 0.588853 22 8 0 1.662391 -1.403059 -0.251796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090788 0.000000 3 H 1.091157 1.767454 0.000000 4 H 1.089162 1.771354 1.769190 0.000000 5 C 1.527469 2.172970 2.166281 2.155462 0.000000 6 C 2.498543 2.752122 2.751117 3.444586 1.519371 7 H 2.718953 2.525827 3.015482 3.738939 2.198029 8 H 2.759252 3.157898 2.450178 3.742674 2.276009 9 C 3.896658 4.227592 4.116817 4.728957 2.602215 10 H 4.091178 4.611228 4.393607 4.726968 2.622430 11 H 4.550802 4.671575 4.904321 5.389376 3.282871 12 C 4.798135 5.181520 4.680297 5.695451 3.733876 13 H 5.167095 5.360306 4.989062 6.163100 4.297110 14 H 5.728994 6.170707 5.647315 6.555538 4.537278 15 C 2.510567 2.786794 3.463013 2.729293 1.527212 16 H 3.462550 3.786535 4.302825 3.729033 2.165989 17 H 2.761660 2.592347 3.773000 3.077283 2.166523 18 H 2.740115 3.130542 3.729446 2.506247 2.151879 19 O 2.418421 3.367368 2.695794 2.662352 1.422350 20 H 2.635741 3.624717 2.506987 3.005041 1.956243 21 O 4.497516 5.078648 4.114536 5.317883 3.677645 22 O 3.702124 4.173913 3.119033 4.609080 3.328409 6 7 8 9 10 6 C 0.000000 7 H 1.088730 0.000000 8 H 1.347670 1.892417 0.000000 9 C 1.505510 2.205075 2.167246 0.000000 10 H 2.133575 3.032694 2.800252 1.089116 0.000000 11 H 2.155478 2.416091 3.025083 1.092514 1.772472 12 C 2.515336 3.095225 2.298541 1.540480 2.144513 13 H 2.872903 3.084172 2.550799 2.190283 3.059096 14 H 3.453299 4.080410 3.336206 2.185169 2.408767 15 C 2.498924 2.892070 3.634877 3.178327 2.993725 16 H 2.740082 3.261733 3.942809 2.859296 2.443133 17 H 2.763615 2.729753 3.980880 3.569961 3.650285 18 H 3.442832 3.872904 4.420236 4.149811 3.804333 19 O 2.412968 3.377528 2.717491 2.932953 2.506212 20 H 2.542129 3.524501 2.338780 3.047948 2.768284 21 O 2.798661 3.545741 1.986497 2.403564 2.716947 22 O 2.475564 2.981040 1.185164 2.835624 3.394780 11 12 13 14 15 11 H 0.000000 12 C 2.145996 0.000000 13 H 2.445490 1.092375 0.000000 14 H 2.570247 1.088910 1.784953 0.000000 15 C 3.464062 4.619567 5.192605 5.262854 0.000000 16 H 3.002716 4.353428 5.021561 4.801526 1.089261 17 H 3.601319 5.030738 5.407554 5.746167 1.089748 18 H 4.508074 5.534430 6.176974 6.138454 1.089892 19 O 3.833180 3.792240 4.613645 4.383385 2.349376 20 H 4.079396 3.516477 4.315589 4.140101 3.199663 21 O 3.326624 1.410700 2.052026 2.001330 4.884779 22 O 3.728920 2.260233 2.435058 3.179145 4.734191 16 17 18 19 20 16 H 0.000000 17 H 1.773010 0.000000 18 H 1.766371 1.772220 0.000000 19 O 2.602657 3.311864 2.580199 0.000000 20 H 3.463862 4.066595 3.489983 0.960620 0.000000 21 O 4.810215 5.451294 5.633123 3.414022 2.811521 22 O 4.960631 5.152887 5.460813 3.401039 2.735592 21 22 21 O 0.000000 22 O 1.391411 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 -2.028816 -1.291129 -0.534446 2 1 0 -2.300777 -1.149482 -1.581247 3 1 0 -1.358720 -2.149845 -0.469628 4 1 0 -2.931047 -1.513780 0.033604 5 6 0 -1.355806 -0.042510 0.032272 6 6 0 -0.097287 0.278173 -0.756258 7 1 0 -0.246619 0.298309 -1.834510 8 1 0 0.686751 -0.808988 -0.616333 9 6 0 0.850979 1.314279 -0.214190 10 1 0 0.535645 1.610516 0.785301 11 1 0 0.871599 2.201253 -0.851715 12 6 0 2.286746 0.764316 -0.118318 13 1 0 2.731726 0.634426 -1.107461 14 1 0 2.917785 1.411852 0.488486 15 6 0 -2.315580 1.145005 0.000313 16 1 0 -1.843042 2.031963 0.420435 17 1 0 -2.626139 1.360763 -1.021720 18 1 0 -3.199533 0.914076 0.594589 19 8 0 -1.038143 -0.238978 1.404704 20 1 0 -0.360934 -0.916966 1.471870 21 8 0 2.258988 -0.476886 0.551549 22 8 0 1.664392 -1.400747 -0.302243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6793538 1.0829897 0.9509345 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 512.3391669603 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 = 512.3239486304 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000038 -0.000038 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005184547 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 -0.000000782 0.000000085 -0.000000125 2 1 -0.000000955 0.000001168 -0.000001037 3 1 0.000000833 0.000000082 -0.000002360 4 1 0.000000061 -0.000000914 -0.000000349 5 6 0.000003865 -0.000002234 -0.000004910 6 6 0.000012692 -0.000009661 0.000000809 7 1 0.000002259 -0.000002243 0.000000141 8 1 -0.000006967 0.000008038 0.000003847 9 6 -0.000000029 -0.000000701 0.000001580 10 1 -0.000000237 -0.000001516 0.000002665 11 1 -0.000001134 0.000001607 0.000001955 12 6 0.000000146 0.000003788 -0.000003119 13 1 -0.000000249 0.000000866 0.000000045 14 1 0.000000626 -0.000000383 0.000001005 15 6 0.000000910 0.000000521 0.000000491 16 1 -0.000000062 -0.000000354 0.000002651 17 1 -0.000000297 0.000001151 0.000001106 18 1 -0.000000251 -0.000001482 0.000000992 19 8 -0.000002856 -0.000002362 0.000002910 20 1 0.000004804 -0.000000091 -0.000001504 21 8 -0.000004355 -0.000006364 -0.000003201 22 8 -0.000008023 0.000010998 -0.000003590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012692 RMS 0.000003535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056400 RMS 0.000011584 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19234 0.00131 0.00214 0.00317 0.00479 Eigenvalues --- 0.00729 0.01306 0.02331 0.02795 0.03835 Eigenvalues --- 0.04336 0.04348 0.04394 0.04433 0.04528 Eigenvalues --- 0.04655 0.04751 0.06494 0.07037 0.07311 Eigenvalues --- 0.07507 0.09120 0.09795 0.10190 0.11426 Eigenvalues --- 0.11829 0.12177 0.12348 0.13493 0.14191 Eigenvalues --- 0.14683 0.15999 0.17302 0.18126 0.18795 Eigenvalues --- 0.20473 0.22631 0.23437 0.25072 0.26063 Eigenvalues --- 0.26432 0.27773 0.29076 0.31205 0.31945 Eigenvalues --- 0.32725 0.32930 0.33027 0.33079 0.33204 Eigenvalues --- 0.33258 0.33533 0.33543 0.33710 0.33897 Eigenvalues --- 0.35369 0.48170 0.49410 0.70570 1.43236 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D43 1 -0.94325 0.14308 0.12907 0.10666 0.06631 D28 A35 D15 A23 D13 1 -0.06542 0.06415 0.05950 -0.05527 0.05379 RFO step: Lambda0=5.992101801D-09 Lambda=-2.06060230D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023376 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R2 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R3 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R4 2.88650 0.00000 0.00000 0.00000 0.00000 2.88650 R5 2.87120 0.00000 0.00000 -0.00003 -0.00003 2.87117 R6 2.88601 0.00000 0.00000 0.00000 0.00000 2.88602 R7 2.68785 0.00000 0.00000 0.00003 0.00003 2.68788 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.84500 0.00000 0.00000 -0.00002 -0.00002 2.84498 R10 2.23963 0.00001 0.00000 -0.00017 -0.00017 2.23947 R11 2.05813 0.00000 0.00000 0.00001 0.00001 2.05814 R12 2.06455 0.00000 0.00000 0.00001 0.00001 2.06456 R13 2.91108 -0.00002 0.00000 -0.00003 -0.00003 2.91105 R14 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R15 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R16 2.66584 -0.00001 0.00000 0.00003 0.00003 2.66587 R17 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R19 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R20 1.81531 0.00000 0.00000 0.00001 0.00001 1.81531 R21 2.62939 -0.00001 0.00000 0.00001 0.00001 2.62939 A1 1.88843 0.00000 0.00000 0.00001 0.00001 1.88843 A2 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A3 1.93881 0.00000 0.00000 0.00000 0.00000 1.93881 A4 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A5 1.92910 0.00000 0.00000 0.00000 0.00000 1.92911 A6 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91620 A7 1.92297 0.00000 0.00000 0.00002 0.00002 1.92299 A8 1.92939 0.00000 0.00000 0.00001 0.00001 1.92940 A9 1.92142 0.00000 0.00000 -0.00002 -0.00002 1.92141 A10 1.92365 0.00000 0.00000 0.00002 0.00002 1.92367 A11 1.92296 0.00000 0.00000 -0.00002 -0.00002 1.92294 A12 1.84206 0.00000 0.00000 -0.00001 -0.00001 1.84206 A13 1.98699 0.00000 0.00000 0.00007 0.00007 1.98705 A14 2.07159 0.00000 0.00000 0.00002 0.00002 2.07161 A15 2.01557 0.00000 0.00000 0.00003 0.00003 2.01560 A16 1.91267 0.00002 0.00000 -0.00001 -0.00001 1.91266 A17 1.93962 0.00002 0.00000 0.00002 0.00002 1.93963 A18 1.94310 -0.00006 0.00000 -0.00006 -0.00006 1.94304 A19 1.89669 -0.00001 0.00000 -0.00001 -0.00001 1.89669 A20 1.88582 0.00001 0.00000 0.00000 0.00000 1.88582 A21 1.88448 0.00002 0.00000 0.00006 0.00006 1.88454 A22 1.94524 0.00000 0.00000 0.00002 0.00002 1.94527 A23 1.94175 0.00003 0.00000 0.00003 0.00003 1.94178 A24 1.90215 -0.00006 0.00000 -0.00006 -0.00006 1.90210 A25 1.91690 -0.00001 0.00000 0.00001 0.00001 1.91691 A26 1.91067 0.00002 0.00000 0.00001 0.00001 1.91068 A27 1.84419 0.00002 0.00000 -0.00001 -0.00001 1.84418 A28 1.93099 0.00000 0.00000 -0.00001 -0.00001 1.93098 A29 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A30 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.90090 0.00000 0.00000 0.00001 0.00001 1.90091 A32 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89884 A34 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A35 1.87678 -0.00004 0.00000 0.00001 0.00001 1.87679 A36 1.75544 -0.00002 0.00000 0.00001 0.00001 1.75546 D1 -1.04039 0.00000 0.00000 -0.00022 -0.00022 -1.04062 D2 1.09009 0.00000 0.00000 -0.00018 -0.00018 1.08991 D3 3.11846 0.00000 0.00000 -0.00020 -0.00020 3.11826 D4 1.05610 0.00000 0.00000 -0.00021 -0.00021 1.05589 D5 -3.09661 0.00000 0.00000 -0.00017 -0.00017 -3.09678 D6 -1.06824 0.00000 0.00000 -0.00018 -0.00018 -1.06842 D7 -3.13923 0.00000 0.00000 -0.00022 -0.00022 -3.13945 D8 -1.00875 0.00000 0.00000 -0.00018 -0.00018 -1.00892 D9 1.01962 0.00000 0.00000 -0.00019 -0.00019 1.01943 D10 0.87208 0.00000 0.00000 -0.00026 -0.00026 0.87182 D11 -2.94853 0.00000 0.00000 -0.00008 -0.00008 -2.94861 D12 -1.26179 0.00000 0.00000 -0.00029 -0.00029 -1.26208 D13 1.20078 0.00000 0.00000 -0.00012 -0.00012 1.20067 D14 2.99550 0.00000 0.00000 -0.00028 -0.00028 2.99522 D15 -0.82511 0.00000 0.00000 -0.00010 -0.00010 -0.82521 D16 3.12407 0.00000 0.00000 -0.00018 -0.00018 3.12389 D17 -1.05069 0.00000 0.00000 -0.00018 -0.00018 -1.05087 D18 1.04206 0.00000 0.00000 -0.00018 -0.00018 1.04188 D19 -1.02903 0.00000 0.00000 -0.00014 -0.00014 -1.02917 D20 1.07939 0.00000 0.00000 -0.00013 -0.00013 1.07926 D21 -3.11104 0.00000 0.00000 -0.00013 -0.00013 -3.11118 D22 1.04693 0.00000 0.00000 -0.00016 -0.00016 1.04677 D23 -3.12783 0.00000 0.00000 -0.00016 -0.00016 -3.12799 D24 -1.03508 0.00000 0.00000 -0.00016 -0.00016 -1.03524 D25 1.16477 0.00000 0.00000 0.00039 0.00039 1.16517 D26 -0.95957 0.00000 0.00000 0.00039 0.00039 -0.95917 D27 -3.03599 0.00000 0.00000 0.00039 0.00039 -3.03560 D28 0.12824 0.00000 0.00000 0.00044 0.00044 0.12868 D29 -1.96830 -0.00001 0.00000 0.00044 0.00044 -1.96787 D30 2.21345 0.00000 0.00000 0.00039 0.00039 2.21385 D31 2.58010 0.00001 0.00000 0.00063 0.00063 2.58073 D32 0.48356 0.00000 0.00000 0.00063 0.00063 0.48419 D33 -1.61787 0.00000 0.00000 0.00059 0.00059 -1.61728 D34 1.23664 -0.00001 0.00000 -0.00029 -0.00029 1.23635 D35 -2.90061 0.00000 0.00000 -0.00025 -0.00025 -2.90086 D36 -0.87400 0.00001 0.00000 -0.00028 -0.00028 -0.87427 D37 -2.94544 -0.00001 0.00000 -0.00034 -0.00034 -2.94578 D38 -0.79950 0.00000 0.00000 -0.00029 -0.00029 -0.79980 D39 1.22711 0.00000 0.00000 -0.00032 -0.00032 1.22678 D40 -0.89697 0.00000 0.00000 -0.00032 -0.00032 -0.89728 D41 1.24897 0.00001 0.00000 -0.00027 -0.00027 1.24870 D42 -3.00760 0.00001 0.00000 -0.00030 -0.00030 -3.00790 D43 1.23464 -0.00003 0.00000 -0.00004 -0.00004 1.23460 D44 -0.89702 -0.00001 0.00000 -0.00004 -0.00004 -0.89706 D45 -2.96035 -0.00002 0.00000 -0.00004 -0.00004 -2.96039 D46 -0.87027 -0.00001 0.00000 0.00002 0.00002 -0.87024 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.306960D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5275 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5194 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5272 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4224 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5055 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1852 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5405 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4107 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0899 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9606 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3914 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6949 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.473 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5294 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7907 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1781 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.5459 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.0895 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.217 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1776 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.5425 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.846 -DE/DX = 0.0 ! ! A14 A(5,6,9) 118.6931 -DE/DX = 0.0 ! ! A15 A(7,6,9) 115.4838 -DE/DX = 0.0 ! ! A16 A(6,9,10) 109.5878 -DE/DX = 0.0 ! ! A17 A(6,9,11) 111.1318 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.3314 -DE/DX = -0.0001 ! ! A19 A(10,9,11) 108.6725 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.0498 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.973 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.4542 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.254 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.9853 -DE/DX = -0.0001 ! ! A25 A(13,12,14) 109.8306 -DE/DX = 0.0 ! ! A26 A(13,12,21) 109.4734 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.6646 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.6375 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6509 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.4836 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.9135 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3047 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7958 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.8081 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.5316 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.5795 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.6102 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.4574 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.6744 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.5098 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.4225 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.2055 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.8645 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.7968 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 58.4202 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 49.9667 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -168.9383 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -72.2953 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 68.7998 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 171.6298 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -47.2752 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 178.9962 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -60.2003 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 59.7056 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -58.9591 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 61.8445 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -178.2496 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 59.9848 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -179.2117 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -59.3058 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 66.7366 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -54.9791 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -173.9491 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 7.3477 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -112.7754 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 126.8215 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 147.8291 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 27.706 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -92.6971 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 70.8543 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -166.1925 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -50.0762 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -168.7614 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -45.8082 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 70.3081 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -51.3924 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 71.5608 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -172.3229 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 70.7397 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -51.3955 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -169.6155 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) -49.8627 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028570 -1.309014 -0.523243 2 1 0 -2.290336 -1.189566 -1.575397 3 1 0 -1.356828 -2.164263 -0.434160 4 1 0 -2.935878 -1.522660 0.040158 5 6 0 -1.364714 -0.047120 0.024553 6 6 0 -0.099177 0.261078 -0.757699 7 1 0 -0.237673 0.258757 -1.837582 8 1 0 0.686364 -0.820700 -0.587714 9 6 0 0.840747 1.310807 -0.227440 10 1 0 0.514536 1.626465 0.762570 11 1 0 0.865387 2.184635 -0.882728 12 6 0 2.276964 0.767120 -0.105940 13 1 0 2.732256 0.618364 -1.087705 14 1 0 2.900082 1.428755 0.493800 15 6 0 -2.327344 1.136680 -0.041309 16 1 0 -1.861486 2.033411 0.365311 17 1 0 -2.628158 1.330617 -1.070606 18 1 0 -3.216618 0.915348 0.548663 19 8 0 -1.060385 -0.214595 1.403834 20 1 0 -0.382047 -0.889085 1.491640 21 8 0 2.245824 -0.460222 0.588853 22 8 0 1.662391 -1.403059 -0.251796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090788 0.000000 3 H 1.091157 1.767454 0.000000 4 H 1.089162 1.771354 1.769190 0.000000 5 C 1.527469 2.172970 2.166281 2.155462 0.000000 6 C 2.498543 2.752122 2.751117 3.444586 1.519371 7 H 2.718953 2.525827 3.015482 3.738939 2.198029 8 H 2.759252 3.157898 2.450178 3.742674 2.276009 9 C 3.896658 4.227592 4.116817 4.728957 2.602215 10 H 4.091178 4.611228 4.393607 4.726968 2.622430 11 H 4.550802 4.671575 4.904321 5.389376 3.282871 12 C 4.798135 5.181520 4.680297 5.695451 3.733876 13 H 5.167095 5.360306 4.989062 6.163100 4.297110 14 H 5.728994 6.170707 5.647315 6.555538 4.537278 15 C 2.510567 2.786794 3.463013 2.729293 1.527212 16 H 3.462550 3.786535 4.302825 3.729033 2.165989 17 H 2.761660 2.592347 3.773000 3.077283 2.166523 18 H 2.740115 3.130542 3.729446 2.506247 2.151879 19 O 2.418421 3.367368 2.695794 2.662352 1.422350 20 H 2.635741 3.624717 2.506987 3.005041 1.956243 21 O 4.497516 5.078648 4.114536 5.317883 3.677645 22 O 3.702124 4.173913 3.119033 4.609080 3.328409 6 7 8 9 10 6 C 0.000000 7 H 1.088730 0.000000 8 H 1.347670 1.892417 0.000000 9 C 1.505510 2.205075 2.167246 0.000000 10 H 2.133575 3.032694 2.800252 1.089116 0.000000 11 H 2.155478 2.416091 3.025083 1.092514 1.772472 12 C 2.515336 3.095225 2.298541 1.540480 2.144513 13 H 2.872903 3.084172 2.550799 2.190283 3.059096 14 H 3.453299 4.080410 3.336206 2.185169 2.408767 15 C 2.498924 2.892070 3.634877 3.178327 2.993725 16 H 2.740082 3.261733 3.942809 2.859296 2.443133 17 H 2.763615 2.729753 3.980880 3.569961 3.650285 18 H 3.442832 3.872904 4.420236 4.149811 3.804333 19 O 2.412968 3.377528 2.717491 2.932953 2.506212 20 H 2.542129 3.524501 2.338780 3.047948 2.768284 21 O 2.798661 3.545741 1.986497 2.403564 2.716947 22 O 2.475564 2.981040 1.185164 2.835624 3.394780 11 12 13 14 15 11 H 0.000000 12 C 2.145996 0.000000 13 H 2.445490 1.092375 0.000000 14 H 2.570247 1.088910 1.784953 0.000000 15 C 3.464062 4.619567 5.192605 5.262854 0.000000 16 H 3.002716 4.353428 5.021561 4.801526 1.089261 17 H 3.601319 5.030738 5.407554 5.746167 1.089748 18 H 4.508074 5.534430 6.176974 6.138454 1.089892 19 O 3.833180 3.792240 4.613645 4.383385 2.349376 20 H 4.079396 3.516477 4.315589 4.140101 3.199663 21 O 3.326624 1.410700 2.052026 2.001330 4.884779 22 O 3.728920 2.260233 2.435058 3.179145 4.734191 16 17 18 19 20 16 H 0.000000 17 H 1.773010 0.000000 18 H 1.766371 1.772220 0.000000 19 O 2.602657 3.311864 2.580199 0.000000 20 H 3.463862 4.066595 3.489983 0.960620 0.000000 21 O 4.810215 5.451294 5.633123 3.414022 2.811521 22 O 4.960631 5.152887 5.460813 3.401039 2.735592 21 22 21 O 0.000000 22 O 1.391411 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 -2.028816 -1.291129 -0.534446 2 1 0 -2.300777 -1.149482 -1.581247 3 1 0 -1.358720 -2.149845 -0.469628 4 1 0 -2.931047 -1.513780 0.033604 5 6 0 -1.355806 -0.042510 0.032272 6 6 0 -0.097287 0.278173 -0.756258 7 1 0 -0.246619 0.298309 -1.834510 8 1 0 0.686751 -0.808988 -0.616333 9 6 0 0.850979 1.314279 -0.214190 10 1 0 0.535645 1.610516 0.785301 11 1 0 0.871599 2.201253 -0.851715 12 6 0 2.286746 0.764316 -0.118318 13 1 0 2.731726 0.634426 -1.107461 14 1 0 2.917785 1.411852 0.488486 15 6 0 -2.315580 1.145005 0.000313 16 1 0 -1.843042 2.031963 0.420435 17 1 0 -2.626139 1.360763 -1.021720 18 1 0 -3.199533 0.914076 0.594589 19 8 0 -1.038143 -0.238978 1.404704 20 1 0 -0.360934 -0.916966 1.471870 21 8 0 2.258988 -0.476886 0.551549 22 8 0 1.664392 -1.400747 -0.302243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6793538 1.0829897 0.9509345 ********************************************************************** 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 -- -19.32637 -19.31277 -19.25238 -10.35650 -10.34905 Alpha occ. eigenvalues -- -10.31202 -10.30208 -10.28064 -10.27869 -1.25249 Alpha occ. eigenvalues -- -1.13324 -0.99695 -0.92493 -0.87356 -0.79965 Alpha occ. eigenvalues -- -0.77728 -0.71926 -0.67569 -0.63395 -0.60808 Alpha occ. eigenvalues -- -0.57892 -0.56557 -0.55185 -0.53624 -0.51422 Alpha occ. eigenvalues -- -0.50013 -0.48691 -0.48569 -0.47518 -0.45663 Alpha occ. eigenvalues -- -0.44873 -0.43894 -0.42746 -0.41199 -0.36778 Alpha occ. eigenvalues -- -0.35724 -0.30441 Alpha virt. eigenvalues -- 0.02613 0.03341 0.03741 0.04077 0.05319 Alpha virt. eigenvalues -- 0.05408 0.05489 0.06062 0.06350 0.07466 Alpha virt. eigenvalues -- 0.07748 0.08269 0.08631 0.09971 0.10353 Alpha virt. eigenvalues -- 0.10909 0.11088 0.11393 0.12418 0.12617 Alpha virt. eigenvalues -- 0.12964 0.13282 0.13473 0.13882 0.14253 Alpha virt. eigenvalues -- 0.14463 0.14952 0.15282 0.15474 0.16323 Alpha virt. eigenvalues -- 0.16674 0.17340 0.17915 0.18374 0.19207 Alpha virt. eigenvalues -- 0.19531 0.19929 0.20650 0.21415 0.22230 Alpha virt. eigenvalues -- 0.22667 0.22877 0.23195 0.23665 0.23888 Alpha virt. eigenvalues -- 0.24594 0.24596 0.25314 0.25641 0.26334 Alpha virt. eigenvalues -- 0.26560 0.27156 0.27549 0.27991 0.28443 Alpha virt. eigenvalues -- 0.29129 0.29534 0.30181 0.30570 0.31265 Alpha virt. eigenvalues -- 0.31605 0.32213 0.32382 0.33505 0.33684 Alpha virt. eigenvalues -- 0.34137 0.34568 0.34784 0.35028 0.35764 Alpha virt. eigenvalues -- 0.36369 0.36744 0.37040 0.37494 0.38129 Alpha virt. eigenvalues -- 0.38659 0.38799 0.39675 0.39865 0.40573 Alpha virt. eigenvalues -- 0.40891 0.41100 0.41603 0.41681 0.42166 Alpha virt. eigenvalues -- 0.42865 0.43377 0.43816 0.44159 0.44418 Alpha virt. eigenvalues -- 0.44570 0.44635 0.45530 0.46377 0.46947 Alpha virt. eigenvalues -- 0.47098 0.47495 0.48122 0.48842 0.49156 Alpha virt. eigenvalues -- 0.49316 0.50541 0.50898 0.51114 0.52228 Alpha virt. eigenvalues -- 0.52456 0.52920 0.53278 0.53605 0.53854 Alpha virt. eigenvalues -- 0.54328 0.54718 0.54949 0.55661 0.56299 Alpha virt. eigenvalues -- 0.56394 0.57176 0.57673 0.57859 0.59004 Alpha virt. eigenvalues -- 0.59606 0.60309 0.60548 0.60811 0.61692 Alpha virt. eigenvalues -- 0.62120 0.62535 0.62937 0.63721 0.64445 Alpha virt. eigenvalues -- 0.64896 0.66130 0.66486 0.67443 0.68285 Alpha virt. eigenvalues -- 0.68757 0.69056 0.69856 0.71110 0.71757 Alpha virt. eigenvalues -- 0.72368 0.73013 0.73420 0.74115 0.74606 Alpha virt. eigenvalues -- 0.75453 0.76390 0.77244 0.77814 0.78587 Alpha virt. eigenvalues -- 0.79657 0.79815 0.80356 0.81078 0.81663 Alpha virt. eigenvalues -- 0.82002 0.82773 0.83228 0.83927 0.84658 Alpha virt. eigenvalues -- 0.85204 0.85451 0.86241 0.86712 0.87253 Alpha virt. eigenvalues -- 0.88020 0.89052 0.89472 0.90002 0.90182 Alpha virt. eigenvalues -- 0.90564 0.90791 0.92036 0.92653 0.93759 Alpha virt. eigenvalues -- 0.93814 0.94035 0.94520 0.95664 0.96286 Alpha virt. eigenvalues -- 0.96679 0.97194 0.97337 0.98714 0.98809 Alpha virt. eigenvalues -- 0.99268 1.00174 1.00230 1.01364 1.02084 Alpha virt. eigenvalues -- 1.02293 1.03544 1.04216 1.04511 1.05536 Alpha virt. eigenvalues -- 1.06130 1.06742 1.06789 1.07713 1.07805 Alpha virt. eigenvalues -- 1.08821 1.10166 1.10588 1.11555 1.11730 Alpha virt. eigenvalues -- 1.12469 1.12794 1.13164 1.14013 1.15137 Alpha virt. eigenvalues -- 1.16175 1.16208 1.16747 1.17347 1.18693 Alpha virt. eigenvalues -- 1.19351 1.19584 1.20367 1.20569 1.21352 Alpha virt. eigenvalues -- 1.21933 1.22214 1.23390 1.24199 1.25140 Alpha virt. eigenvalues -- 1.25523 1.27185 1.27576 1.28294 1.29083 Alpha virt. eigenvalues -- 1.29981 1.31218 1.31383 1.32731 1.32894 Alpha virt. eigenvalues -- 1.33344 1.34348 1.35126 1.35341 1.36106 Alpha virt. eigenvalues -- 1.37011 1.38013 1.38270 1.38845 1.39716 Alpha virt. eigenvalues -- 1.39990 1.40380 1.41275 1.41876 1.42841 Alpha virt. eigenvalues -- 1.43562 1.45195 1.45580 1.46282 1.46896 Alpha virt. eigenvalues -- 1.47621 1.48202 1.49404 1.49480 1.50092 Alpha virt. eigenvalues -- 1.50865 1.51316 1.52499 1.53304 1.53758 Alpha virt. eigenvalues -- 1.54475 1.55656 1.56221 1.57042 1.57409 Alpha virt. eigenvalues -- 1.57872 1.59124 1.59591 1.60235 1.60579 Alpha virt. eigenvalues -- 1.61674 1.62047 1.62892 1.63155 1.63790 Alpha virt. eigenvalues -- 1.64643 1.65100 1.65542 1.66344 1.67094 Alpha virt. eigenvalues -- 1.67590 1.68154 1.68563 1.69238 1.70448 Alpha virt. eigenvalues -- 1.71172 1.71907 1.72861 1.73386 1.74387 Alpha virt. eigenvalues -- 1.74592 1.75711 1.75898 1.76919 1.77535 Alpha virt. eigenvalues -- 1.78031 1.78886 1.79802 1.79994 1.80594 Alpha virt. eigenvalues -- 1.81812 1.82372 1.83659 1.83945 1.84411 Alpha virt. eigenvalues -- 1.85417 1.86528 1.87006 1.87663 1.89132 Alpha virt. eigenvalues -- 1.90161 1.90197 1.91838 1.92425 1.93332 Alpha virt. eigenvalues -- 1.95157 1.95933 1.96233 1.96956 1.97816 Alpha virt. eigenvalues -- 1.98273 2.00032 2.02129 2.02655 2.03389 Alpha virt. eigenvalues -- 2.04547 2.05135 2.06094 2.06396 2.07272 Alpha virt. eigenvalues -- 2.08213 2.09402 2.10476 2.11401 2.12100 Alpha virt. eigenvalues -- 2.12909 2.14181 2.15744 2.16644 2.17889 Alpha virt. eigenvalues -- 2.18341 2.19460 2.20695 2.21636 2.21779 Alpha virt. eigenvalues -- 2.22537 2.23566 2.23904 2.24860 2.26909 Alpha virt. eigenvalues -- 2.28304 2.30086 2.30719 2.31915 2.32820 Alpha virt. eigenvalues -- 2.34351 2.35220 2.36415 2.36986 2.38783 Alpha virt. eigenvalues -- 2.39829 2.40164 2.42407 2.42449 2.43646 Alpha virt. eigenvalues -- 2.45759 2.47415 2.48411 2.50937 2.52474 Alpha virt. eigenvalues -- 2.53282 2.53980 2.55023 2.57271 2.59826 Alpha virt. eigenvalues -- 2.61479 2.63907 2.64882 2.66508 2.68568 Alpha virt. eigenvalues -- 2.70034 2.73118 2.75071 2.77053 2.78733 Alpha virt. eigenvalues -- 2.79931 2.81715 2.83008 2.85239 2.87207 Alpha virt. eigenvalues -- 2.88166 2.88777 2.92200 2.93105 2.94605 Alpha virt. eigenvalues -- 2.96169 2.97338 2.97986 2.99039 3.02465 Alpha virt. eigenvalues -- 3.03670 3.06189 3.07704 3.07933 3.11224 Alpha virt. eigenvalues -- 3.12011 3.16537 3.19328 3.19762 3.22538 Alpha virt. eigenvalues -- 3.24361 3.25951 3.27269 3.28811 3.31851 Alpha virt. eigenvalues -- 3.32116 3.34141 3.35331 3.36545 3.37429 Alpha virt. eigenvalues -- 3.38393 3.40449 3.40830 3.42830 3.43410 Alpha virt. eigenvalues -- 3.44924 3.46108 3.48024 3.50454 3.50602 Alpha virt. eigenvalues -- 3.51437 3.51773 3.53125 3.53553 3.54223 Alpha virt. eigenvalues -- 3.55372 3.56100 3.56562 3.57190 3.59117 Alpha virt. eigenvalues -- 3.59787 3.60980 3.62789 3.63827 3.64694 Alpha virt. eigenvalues -- 3.65992 3.68231 3.69368 3.70006 3.71639 Alpha virt. eigenvalues -- 3.72244 3.73242 3.73469 3.74062 3.75855 Alpha virt. eigenvalues -- 3.76346 3.78039 3.78359 3.79663 3.81286 Alpha virt. eigenvalues -- 3.82220 3.82554 3.83156 3.84989 3.86009 Alpha virt. eigenvalues -- 3.87598 3.89111 3.89734 3.90825 3.93031 Alpha virt. eigenvalues -- 3.93425 3.94627 3.95933 3.97782 3.98287 Alpha virt. eigenvalues -- 3.99880 4.00664 4.02576 4.03067 4.04435 Alpha virt. eigenvalues -- 4.05370 4.06394 4.06828 4.08552 4.09657 Alpha virt. eigenvalues -- 4.11565 4.12218 4.12563 4.13717 4.14387 Alpha virt. eigenvalues -- 4.16014 4.17634 4.18057 4.20748 4.21510 Alpha virt. eigenvalues -- 4.22420 4.23395 4.25043 4.25720 4.26837 Alpha virt. eigenvalues -- 4.28319 4.28965 4.31274 4.31558 4.34209 Alpha virt. eigenvalues -- 4.35488 4.37620 4.38198 4.39723 4.41238 Alpha virt. eigenvalues -- 4.41730 4.42586 4.43353 4.46050 4.47352 Alpha virt. eigenvalues -- 4.50149 4.51626 4.51733 4.52864 4.55506 Alpha virt. eigenvalues -- 4.57120 4.57879 4.58988 4.60402 4.61751 Alpha virt. eigenvalues -- 4.63967 4.64608 4.64940 4.65546 4.66779 Alpha virt. eigenvalues -- 4.68092 4.69166 4.70913 4.72615 4.73909 Alpha virt. eigenvalues -- 4.74843 4.76226 4.78660 4.79972 4.80449 Alpha virt. eigenvalues -- 4.83174 4.85306 4.87941 4.88503 4.88957 Alpha virt. eigenvalues -- 4.90055 4.91679 4.93040 4.94671 4.96403 Alpha virt. eigenvalues -- 4.98413 4.99505 5.00733 5.02673 5.03576 Alpha virt. eigenvalues -- 5.05285 5.06536 5.08900 5.08961 5.09705 Alpha virt. eigenvalues -- 5.11573 5.13332 5.13961 5.14736 5.15753 Alpha virt. eigenvalues -- 5.17474 5.18520 5.21924 5.22263 5.23841 Alpha virt. eigenvalues -- 5.23873 5.26695 5.28364 5.28627 5.30133 Alpha virt. eigenvalues -- 5.31656 5.32457 5.34997 5.36353 5.37389 Alpha virt. eigenvalues -- 5.38462 5.38820 5.40827 5.44792 5.47321 Alpha virt. eigenvalues -- 5.48357 5.49661 5.51151 5.53267 5.55669 Alpha virt. eigenvalues -- 5.57937 5.58692 5.59435 5.61607 5.63781 Alpha virt. eigenvalues -- 5.65458 5.71897 5.74714 5.77367 5.79219 Alpha virt. eigenvalues -- 5.82413 5.83796 5.84894 5.85692 5.86685 Alpha virt. eigenvalues -- 5.91008 5.93330 5.95967 5.98644 6.00715 Alpha virt. eigenvalues -- 6.03418 6.03750 6.07359 6.10814 6.14018 Alpha virt. eigenvalues -- 6.17258 6.18744 6.31039 6.33050 6.41682 Alpha virt. eigenvalues -- 6.45134 6.50404 6.51933 6.53755 6.57644 Alpha virt. eigenvalues -- 6.58407 6.61611 6.62491 6.64764 6.67716 Alpha virt. eigenvalues -- 6.70620 6.72294 6.72812 6.75692 6.77525 Alpha virt. eigenvalues -- 6.79701 6.85563 6.88165 6.97659 7.01416 Alpha virt. eigenvalues -- 7.03797 7.06283 7.09166 7.09893 7.14711 Alpha virt. eigenvalues -- 7.15328 7.22133 7.25046 7.28765 7.35589 Alpha virt. eigenvalues -- 7.38454 7.40709 7.51200 7.56609 7.58551 Alpha virt. eigenvalues -- 7.71832 7.81866 7.95566 8.00976 8.08515 Alpha virt. eigenvalues -- 8.34667 8.43285 14.26758 14.73780 16.94921 Alpha virt. eigenvalues -- 17.43466 17.65435 18.04151 18.29330 18.76669 Alpha virt. eigenvalues -- 19.50972 Beta occ. eigenvalues -- -19.32426 -19.30219 -19.25229 -10.35672 -10.34851 Beta occ. eigenvalues -- -10.30478 -10.30213 -10.28004 -10.27856 -1.23951 Beta occ. eigenvalues -- -1.13266 -0.97817 -0.91506 -0.86979 -0.79806 Beta occ. eigenvalues -- -0.76554 -0.71188 -0.67102 -0.61814 -0.60412 Beta occ. eigenvalues -- -0.57203 -0.56108 -0.54570 -0.53255 -0.50702 Beta occ. eigenvalues -- -0.49129 -0.48103 -0.47620 -0.46205 -0.45278 Beta occ. eigenvalues -- -0.44299 -0.43527 -0.41239 -0.40253 -0.36566 Beta occ. eigenvalues -- -0.33900 Beta virt. eigenvalues -- -0.04623 0.02760 0.03448 0.03839 0.04152 Beta virt. eigenvalues -- 0.05409 0.05534 0.05595 0.06132 0.06446 Beta virt. eigenvalues -- 0.07563 0.07845 0.08412 0.08772 0.10163 Beta virt. eigenvalues -- 0.10472 0.11030 0.11156 0.11496 0.12481 Beta virt. eigenvalues -- 0.12695 0.13169 0.13525 0.13660 0.14029 Beta virt. eigenvalues -- 0.14348 0.14559 0.15103 0.15351 0.15617 Beta virt. eigenvalues -- 0.16501 0.16796 0.17394 0.18009 0.18488 Beta virt. eigenvalues -- 0.19281 0.19642 0.20079 0.20823 0.21676 Beta virt. eigenvalues -- 0.22549 0.22795 0.23109 0.23349 0.23833 Beta virt. eigenvalues -- 0.24060 0.24693 0.24728 0.25479 0.25839 Beta virt. eigenvalues -- 0.26490 0.26710 0.27304 0.27658 0.28125 Beta virt. eigenvalues -- 0.28622 0.29349 0.29660 0.30280 0.30829 Beta virt. eigenvalues -- 0.31391 0.31719 0.32333 0.32579 0.33721 Beta virt. eigenvalues -- 0.33914 0.34218 0.34694 0.34916 0.35235 Beta virt. eigenvalues -- 0.35861 0.36456 0.36845 0.37118 0.37601 Beta virt. eigenvalues -- 0.38198 0.38882 0.38960 0.39862 0.40028 Beta virt. eigenvalues -- 0.40661 0.40959 0.41169 0.41692 0.41823 Beta virt. eigenvalues -- 0.42378 0.43123 0.43540 0.43882 0.44388 Beta virt. eigenvalues -- 0.44638 0.44701 0.45086 0.45777 0.46471 Beta virt. eigenvalues -- 0.47040 0.47212 0.47710 0.48296 0.48916 Beta virt. eigenvalues -- 0.49277 0.49416 0.50645 0.51044 0.51176 Beta virt. eigenvalues -- 0.52412 0.52574 0.53051 0.53360 0.53805 Beta virt. eigenvalues -- 0.53954 0.54432 0.54810 0.55058 0.55860 Beta virt. eigenvalues -- 0.56356 0.56457 0.57378 0.57748 0.58147 Beta virt. eigenvalues -- 0.59191 0.59827 0.60405 0.60619 0.60920 Beta virt. eigenvalues -- 0.61757 0.62204 0.62633 0.63208 0.63835 Beta virt. eigenvalues -- 0.64577 0.65156 0.66189 0.66543 0.67525 Beta virt. eigenvalues -- 0.68371 0.68855 0.69162 0.69906 0.71188 Beta virt. eigenvalues -- 0.71867 0.72426 0.73152 0.73571 0.74218 Beta virt. eigenvalues -- 0.74650 0.75552 0.76463 0.77318 0.77985 Beta virt. eigenvalues -- 0.78731 0.79735 0.79886 0.80420 0.81177 Beta virt. eigenvalues -- 0.81909 0.82117 0.82892 0.83291 0.84025 Beta virt. eigenvalues -- 0.84720 0.85267 0.85500 0.86352 0.86763 Beta virt. eigenvalues -- 0.87322 0.88074 0.89101 0.89553 0.90138 Beta virt. eigenvalues -- 0.90259 0.90625 0.90881 0.92118 0.92707 Beta virt. eigenvalues -- 0.93840 0.93975 0.94137 0.94622 0.95805 Beta virt. eigenvalues -- 0.96399 0.96780 0.97360 0.97422 0.98854 Beta virt. eigenvalues -- 0.98922 0.99379 1.00266 1.00320 1.01575 Beta virt. eigenvalues -- 1.02307 1.02493 1.03664 1.04296 1.04648 Beta virt. eigenvalues -- 1.05645 1.06209 1.06786 1.06861 1.07771 Beta virt. eigenvalues -- 1.07880 1.08895 1.10221 1.10678 1.11666 Beta virt. eigenvalues -- 1.11800 1.12511 1.12839 1.13268 1.14064 Beta virt. eigenvalues -- 1.15300 1.16221 1.16230 1.16789 1.17481 Beta virt. eigenvalues -- 1.18783 1.19422 1.19689 1.20421 1.20626 Beta virt. eigenvalues -- 1.21551 1.21980 1.22337 1.23475 1.24253 Beta virt. eigenvalues -- 1.25179 1.25589 1.27273 1.27598 1.28432 Beta virt. eigenvalues -- 1.29250 1.30021 1.31353 1.31529 1.32849 Beta virt. eigenvalues -- 1.33015 1.33392 1.34422 1.35206 1.35495 Beta virt. eigenvalues -- 1.36173 1.37116 1.38061 1.38379 1.38908 Beta virt. eigenvalues -- 1.39766 1.40133 1.40448 1.41359 1.41937 Beta virt. eigenvalues -- 1.42888 1.43654 1.45276 1.45697 1.46392 Beta virt. eigenvalues -- 1.46939 1.47659 1.48262 1.49464 1.49647 Beta virt. eigenvalues -- 1.50207 1.50952 1.51411 1.52553 1.53396 Beta virt. eigenvalues -- 1.53913 1.54557 1.55761 1.56397 1.57135 Beta virt. eigenvalues -- 1.57501 1.57965 1.59280 1.59706 1.60361 Beta virt. eigenvalues -- 1.60675 1.61779 1.62099 1.63072 1.63222 Beta virt. eigenvalues -- 1.63874 1.64776 1.65187 1.65713 1.66449 Beta virt. eigenvalues -- 1.67215 1.67784 1.68358 1.68640 1.69386 Beta virt. eigenvalues -- 1.70554 1.71406 1.72101 1.73171 1.73625 Beta virt. eigenvalues -- 1.74521 1.74722 1.75886 1.75978 1.77041 Beta virt. eigenvalues -- 1.77623 1.78166 1.79143 1.79945 1.80126 Beta virt. eigenvalues -- 1.80710 1.81900 1.82484 1.83755 1.84129 Beta virt. eigenvalues -- 1.84659 1.85559 1.86607 1.87243 1.87883 Beta virt. eigenvalues -- 1.89249 1.90293 1.90423 1.92006 1.92598 Beta virt. eigenvalues -- 1.93391 1.95311 1.96114 1.96498 1.97226 Beta virt. eigenvalues -- 1.97905 1.98414 2.00263 2.02274 2.02847 Beta virt. eigenvalues -- 2.03586 2.04761 2.05213 2.06216 2.06579 Beta virt. eigenvalues -- 2.07461 2.08343 2.09534 2.10732 2.11548 Beta virt. eigenvalues -- 2.12314 2.13001 2.14491 2.15828 2.16713 Beta virt. eigenvalues -- 2.18172 2.18461 2.19577 2.20799 2.21831 Beta virt. eigenvalues -- 2.21931 2.23019 2.23844 2.23990 2.25037 Beta virt. eigenvalues -- 2.27099 2.28544 2.30311 2.31102 2.32112 Beta virt. eigenvalues -- 2.32934 2.34624 2.35468 2.36734 2.37300 Beta virt. eigenvalues -- 2.39099 2.40005 2.40408 2.42574 2.42724 Beta virt. eigenvalues -- 2.43892 2.46000 2.47672 2.48656 2.51165 Beta virt. eigenvalues -- 2.52869 2.53653 2.54378 2.55249 2.57662 Beta virt. eigenvalues -- 2.60130 2.61941 2.64137 2.65108 2.66757 Beta virt. eigenvalues -- 2.68809 2.70211 2.73319 2.75309 2.77209 Beta virt. eigenvalues -- 2.78938 2.80239 2.81937 2.83332 2.85515 Beta virt. eigenvalues -- 2.87415 2.88407 2.89074 2.92368 2.93570 Beta virt. eigenvalues -- 2.94859 2.96528 2.97840 2.98229 2.99244 Beta virt. eigenvalues -- 3.02639 3.03908 3.06392 3.07904 3.08159 Beta virt. eigenvalues -- 3.11336 3.12416 3.16853 3.19741 3.19963 Beta virt. eigenvalues -- 3.22883 3.24704 3.26230 3.27470 3.29259 Beta virt. eigenvalues -- 3.32062 3.32392 3.34268 3.35502 3.36854 Beta virt. eigenvalues -- 3.37588 3.38562 3.40719 3.41194 3.43076 Beta virt. eigenvalues -- 3.43691 3.45151 3.46297 3.48390 3.50603 Beta virt. eigenvalues -- 3.50798 3.51620 3.51902 3.53535 3.53785 Beta virt. eigenvalues -- 3.54313 3.55580 3.56316 3.57190 3.57938 Beta virt. eigenvalues -- 3.59383 3.59958 3.61188 3.63064 3.64092 Beta virt. eigenvalues -- 3.64911 3.66164 3.68468 3.69512 3.70204 Beta virt. eigenvalues -- 3.71862 3.72433 3.73555 3.73826 3.74310 Beta virt. eigenvalues -- 3.76209 3.76524 3.78346 3.78522 3.79884 Beta virt. eigenvalues -- 3.81740 3.82538 3.82722 3.83409 3.85213 Beta virt. eigenvalues -- 3.86251 3.87877 3.89315 3.89974 3.91291 Beta virt. eigenvalues -- 3.93219 3.93690 3.94991 3.96270 3.98013 Beta virt. eigenvalues -- 3.98606 4.00222 4.00816 4.02792 4.03364 Beta virt. eigenvalues -- 4.04702 4.05741 4.06830 4.07410 4.08639 Beta virt. eigenvalues -- 4.09961 4.11705 4.12609 4.12868 4.14037 Beta virt. eigenvalues -- 4.14547 4.16290 4.17826 4.18427 4.21145 Beta virt. eigenvalues -- 4.21723 4.22674 4.23618 4.25320 4.26098 Beta virt. eigenvalues -- 4.26983 4.28593 4.29280 4.31729 4.31955 Beta virt. eigenvalues -- 4.34488 4.35636 4.37827 4.38376 4.39942 Beta virt. eigenvalues -- 4.41430 4.41856 4.42893 4.43540 4.46257 Beta virt. eigenvalues -- 4.47493 4.50345 4.51941 4.52107 4.53055 Beta virt. eigenvalues -- 4.55748 4.57197 4.58027 4.59174 4.60650 Beta virt. eigenvalues -- 4.61886 4.64113 4.64732 4.65076 4.65771 Beta virt. eigenvalues -- 4.66924 4.68281 4.69387 4.71325 4.72799 Beta virt. eigenvalues -- 4.74130 4.75109 4.76606 4.78841 4.80202 Beta virt. eigenvalues -- 4.80744 4.83382 4.85503 4.88055 4.88639 Beta virt. eigenvalues -- 4.89236 4.90309 4.91966 4.93207 4.94952 Beta virt. eigenvalues -- 4.96590 4.98582 4.99718 5.00879 5.02768 Beta virt. eigenvalues -- 5.03805 5.05487 5.06757 5.09089 5.09275 Beta virt. eigenvalues -- 5.09936 5.11893 5.13499 5.14139 5.14990 Beta virt. eigenvalues -- 5.15892 5.17632 5.18714 5.22102 5.22530 Beta virt. eigenvalues -- 5.23996 5.24027 5.26843 5.28647 5.28773 Beta virt. eigenvalues -- 5.30352 5.31783 5.32604 5.35247 5.36479 Beta virt. eigenvalues -- 5.37531 5.38670 5.39066 5.40938 5.44943 Beta virt. eigenvalues -- 5.47416 5.48637 5.49840 5.51375 5.53573 Beta virt. eigenvalues -- 5.55886 5.58181 5.58871 5.59613 5.61812 Beta virt. eigenvalues -- 5.63964 5.65883 5.72323 5.75103 5.77596 Beta virt. eigenvalues -- 5.80406 5.82791 5.84153 5.85131 5.85871 Beta virt. eigenvalues -- 5.87049 5.91078 5.93448 5.96309 5.98780 Beta virt. eigenvalues -- 6.00911 6.03620 6.03901 6.07575 6.10920 Beta virt. eigenvalues -- 6.14253 6.17521 6.19064 6.31829 6.33461 Beta virt. eigenvalues -- 6.42761 6.46144 6.50509 6.52182 6.54413 Beta virt. eigenvalues -- 6.57845 6.58524 6.61910 6.62696 6.65650 Beta virt. eigenvalues -- 6.68183 6.70938 6.72655 6.73196 6.75862 Beta virt. eigenvalues -- 6.78686 6.80468 6.85718 6.90060 6.98501 Beta virt. eigenvalues -- 7.02153 7.04889 7.07094 7.09406 7.10474 Beta virt. eigenvalues -- 7.15694 7.16285 7.22923 7.26153 7.29578 Beta virt. eigenvalues -- 7.36498 7.39076 7.42064 7.52767 7.57071 Beta virt. eigenvalues -- 7.60059 7.71895 7.83356 7.96605 8.01777 Beta virt. eigenvalues -- 8.10537 8.34697 8.43831 14.28073 14.74124 Beta virt. eigenvalues -- 16.94996 17.43551 17.65630 18.04266 18.29575 Beta virt. eigenvalues -- 18.76739 19.51528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.176332 0.448615 0.471350 0.464610 -0.604389 0.155066 2 H 0.448615 0.383340 0.006537 -0.002771 -0.016338 -0.012480 3 H 0.471350 0.006537 0.365058 -0.009274 -0.092069 -0.023186 4 H 0.464610 -0.002771 -0.009274 0.408611 -0.025396 0.004527 5 C -0.604389 -0.016338 -0.092069 -0.025396 6.093351 -0.254960 6 C 0.155066 -0.012480 -0.023186 0.004527 -0.254960 7.427215 7 H -0.062235 -0.013608 -0.001703 -0.007770 -0.083593 -0.043962 8 H -0.109810 -0.006006 -0.018659 0.000363 0.003411 0.148726 9 C -0.037136 0.008132 0.002580 -0.004261 0.140737 -0.333322 10 H 0.005132 0.001453 0.000130 -0.000961 -0.002440 -0.016868 11 H 0.002625 0.000690 0.000519 0.000447 0.007335 0.000584 12 C -0.005748 0.000039 -0.002259 0.000258 -0.049452 0.062730 13 H -0.002717 -0.000046 -0.000531 0.000012 0.012470 -0.014279 14 H -0.001023 -0.000138 -0.000167 -0.000066 -0.013108 0.007654 15 C -0.250880 -0.051181 0.011740 -0.048688 -0.793920 -0.100343 16 H 0.022648 0.000746 0.002003 -0.000706 -0.057412 -0.059531 17 H -0.062224 -0.010899 -0.001848 -0.003395 -0.079698 -0.019034 18 H -0.035961 -0.005980 0.000122 -0.013556 -0.087652 0.001947 19 O 0.075819 0.007696 0.011069 -0.019451 -0.666651 -0.004290 20 H 0.008588 -0.003418 0.001097 0.012281 0.088036 -0.045227 21 O 0.013607 -0.000253 0.001402 -0.000005 -0.003672 0.054454 22 O 0.004159 0.002350 0.005734 0.001395 -0.004131 -0.183735 7 8 9 10 11 12 1 C -0.062235 -0.109810 -0.037136 0.005132 0.002625 -0.005748 2 H -0.013608 -0.006006 0.008132 0.001453 0.000690 0.000039 3 H -0.001703 -0.018659 0.002580 0.000130 0.000519 -0.002259 4 H -0.007770 0.000363 -0.004261 -0.000961 0.000447 0.000258 5 C -0.083593 0.003411 0.140737 -0.002440 0.007335 -0.049452 6 C -0.043962 0.148726 -0.333322 -0.016868 0.000584 0.062730 7 H 0.932782 -0.227270 -0.121161 0.001038 -0.025641 0.032787 8 H -0.227270 0.786177 0.089352 -0.012180 0.006197 -0.086673 9 C -0.121161 0.089352 6.012790 0.388345 0.454941 -0.125920 10 H 0.001038 -0.012180 0.388345 0.401038 -0.031205 0.002221 11 H -0.025641 0.006197 0.454941 -0.031205 0.443508 -0.099866 12 C 0.032787 -0.086673 -0.125920 0.002221 -0.099866 5.713135 13 H -0.003745 0.001174 -0.021077 0.004709 -0.012446 0.412676 14 H 0.000147 0.005075 -0.047520 -0.010676 -0.004903 0.411825 15 C 0.073910 0.014809 -0.049829 -0.022172 -0.015632 0.005308 16 H 0.005686 -0.002682 0.003422 -0.004453 -0.004525 0.005000 17 H 0.008278 0.004899 0.001555 -0.002237 -0.000928 0.001416 18 H 0.003161 0.001683 0.004256 -0.000639 -0.000188 -0.001246 19 O 0.022069 -0.003079 0.054132 0.016583 -0.001659 0.009463 20 H 0.014288 -0.054889 0.016139 -0.008246 0.002316 0.011825 21 O 0.019600 -0.068053 0.036692 0.010460 0.003907 -0.065706 22 O -0.072929 -0.031461 0.015332 -0.001900 0.006959 -0.003603 13 14 15 16 17 18 1 C -0.002717 -0.001023 -0.250880 0.022648 -0.062224 -0.035961 2 H -0.000046 -0.000138 -0.051181 0.000746 -0.010899 -0.005980 3 H -0.000531 -0.000167 0.011740 0.002003 -0.001848 0.000122 4 H 0.000012 -0.000066 -0.048688 -0.000706 -0.003395 -0.013556 5 C 0.012470 -0.013108 -0.793920 -0.057412 -0.079698 -0.087652 6 C -0.014279 0.007654 -0.100343 -0.059531 -0.019034 0.001947 7 H -0.003745 0.000147 0.073910 0.005686 0.008278 0.003161 8 H 0.001174 0.005075 0.014809 -0.002682 0.004899 0.001683 9 C -0.021077 -0.047520 -0.049829 0.003422 0.001555 0.004256 10 H 0.004709 -0.010676 -0.022172 -0.004453 -0.002237 -0.000639 11 H -0.012446 -0.004903 -0.015632 -0.004525 -0.000928 -0.000188 12 C 0.412676 0.411825 0.005308 0.005000 0.001416 -0.001246 13 H 0.427283 -0.040402 -0.001065 0.000268 0.000307 -0.000204 14 H -0.040402 0.420682 0.004207 0.001138 0.000103 0.000059 15 C -0.001065 0.004207 7.150631 0.423090 0.516789 0.493611 16 H 0.000268 0.001138 0.423090 0.394254 -0.007522 -0.002789 17 H 0.000307 0.000103 0.516789 -0.007522 0.384522 0.017982 18 H -0.000204 0.000059 0.493611 -0.002789 0.017982 0.377954 19 O -0.000107 0.001188 0.010169 0.009098 -0.001418 0.023874 20 H 0.000504 0.000252 -0.028977 -0.002911 0.000377 -0.003894 21 O -0.012815 0.002232 -0.002276 -0.001721 -0.000463 0.000253 22 O 0.009085 -0.006009 -0.004398 0.000487 -0.000592 -0.000026 19 20 21 22 1 C 0.075819 0.008588 0.013607 0.004159 2 H 0.007696 -0.003418 -0.000253 0.002350 3 H 0.011069 0.001097 0.001402 0.005734 4 H -0.019451 0.012281 -0.000005 0.001395 5 C -0.666651 0.088036 -0.003672 -0.004131 6 C -0.004290 -0.045227 0.054454 -0.183735 7 H 0.022069 0.014288 0.019600 -0.072929 8 H -0.003079 -0.054889 -0.068053 -0.031461 9 C 0.054132 0.016139 0.036692 0.015332 10 H 0.016583 -0.008246 0.010460 -0.001900 11 H -0.001659 0.002316 0.003907 0.006959 12 C 0.009463 0.011825 -0.065706 -0.003603 13 H -0.000107 0.000504 -0.012815 0.009085 14 H 0.001188 0.000252 0.002232 -0.006009 15 C 0.010169 -0.028977 -0.002276 -0.004398 16 H 0.009098 -0.002911 -0.001721 0.000487 17 H -0.001418 0.000377 -0.000463 -0.000592 18 H 0.023874 -0.003894 0.000253 -0.000026 19 O 9.289851 0.100975 -0.008552 0.018244 20 H 0.100975 0.736484 -0.000001 0.010508 21 O -0.008552 -0.000001 8.688842 -0.265860 22 O 0.018244 0.010508 -0.265860 9.011668 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017894 0.000170 0.000985 0.000626 -0.007074 0.015365 2 H 0.000170 0.001567 -0.000310 0.000539 0.002521 -0.003897 3 H 0.000985 -0.000310 0.000662 -0.000230 -0.001511 0.003855 4 H 0.000626 0.000539 -0.000230 0.001000 0.001347 -0.001723 5 C -0.007074 0.002521 -0.001511 0.001347 0.035178 -0.077451 6 C 0.015365 -0.003897 0.003855 -0.001723 -0.077451 0.860342 7 H 0.004207 -0.001896 0.000783 -0.000218 -0.012633 0.083833 8 H -0.005163 0.001471 -0.001233 -0.000085 0.018327 -0.094097 9 C -0.004255 0.000210 -0.000845 0.000232 0.020901 -0.109641 10 H 0.000467 -0.000011 0.000125 0.000011 0.001565 -0.002497 11 H 0.000074 0.000030 0.000019 0.000032 0.001588 -0.010691 12 C 0.001054 -0.000151 0.000988 -0.000227 -0.006030 0.036685 13 H 0.000008 0.000026 -0.000110 -0.000005 0.000596 -0.012682 14 H -0.000139 0.000019 -0.000068 0.000000 -0.000176 -0.002182 15 C -0.005839 -0.001013 -0.000205 -0.001274 -0.010226 0.016446 16 H -0.000324 -0.000103 -0.000082 0.000031 0.000112 -0.001619 17 H 0.000072 -0.000498 0.000208 -0.000244 -0.003008 -0.004709 18 H -0.001281 -0.000075 -0.000217 -0.000215 -0.001951 0.002950 19 O 0.001491 -0.000347 0.000112 0.000118 -0.003556 0.008368 20 H 0.000097 -0.000077 0.000100 -0.000131 -0.004438 0.010950 21 O 0.001252 -0.000134 0.000236 -0.000049 -0.005151 0.031813 22 O -0.005341 0.000710 -0.001992 0.000459 0.019016 -0.140733 7 8 9 10 11 12 1 C 0.004207 -0.005163 -0.004255 0.000467 0.000074 0.001054 2 H -0.001896 0.001471 0.000210 -0.000011 0.000030 -0.000151 3 H 0.000783 -0.001233 -0.000845 0.000125 0.000019 0.000988 4 H -0.000218 -0.000085 0.000232 0.000011 0.000032 -0.000227 5 C -0.012633 0.018327 0.020901 0.001565 0.001588 -0.006030 6 C 0.083833 -0.094097 -0.109641 -0.002497 -0.010691 0.036685 7 H -0.046433 0.010834 -0.002283 -0.000122 0.002324 0.002813 8 H 0.010834 -0.089418 0.021682 0.001257 -0.001499 -0.009775 9 C -0.002283 0.021682 0.025275 -0.001845 0.018470 -0.021862 10 H -0.000122 0.001257 -0.001845 -0.002542 0.001883 -0.000557 11 H 0.002324 -0.001499 0.018470 0.001883 0.016926 -0.006711 12 C 0.002813 -0.009775 -0.021862 -0.000557 -0.006711 0.076360 13 H -0.000936 0.002835 0.006690 -0.000255 -0.000904 -0.005341 14 H -0.001001 0.000839 0.000738 0.000501 -0.001215 0.000982 15 C -0.002766 0.000027 -0.001810 0.000115 -0.000762 0.000649 16 H 0.000049 0.000168 -0.000051 0.000166 -0.000431 -0.000266 17 H 0.002095 -0.000719 0.000120 -0.000056 -0.000204 0.000254 18 H -0.000699 0.000415 -0.000397 -0.000091 0.000018 -0.000011 19 O 0.000719 -0.000583 -0.002124 0.000041 0.000002 0.001617 20 H 0.000138 0.000285 -0.000187 -0.000123 0.000030 0.000475 21 O 0.002893 -0.004330 -0.008630 -0.000746 0.000751 -0.018327 22 O -0.021880 0.000313 0.031491 0.000520 0.001127 -0.012071 13 14 15 16 17 18 1 C 0.000008 -0.000139 -0.005839 -0.000324 0.000072 -0.001281 2 H 0.000026 0.000019 -0.001013 -0.000103 -0.000498 -0.000075 3 H -0.000110 -0.000068 -0.000205 -0.000082 0.000208 -0.000217 4 H -0.000005 0.000000 -0.001274 0.000031 -0.000244 -0.000215 5 C 0.000596 -0.000176 -0.010226 0.000112 -0.003008 -0.001951 6 C -0.012682 -0.002182 0.016446 -0.001619 -0.004709 0.002950 7 H -0.000936 -0.001001 -0.002766 0.000049 0.002095 -0.000699 8 H 0.002835 0.000839 0.000027 0.000168 -0.000719 0.000415 9 C 0.006690 0.000738 -0.001810 -0.000051 0.000120 -0.000397 10 H -0.000255 0.000501 0.000115 0.000166 -0.000056 -0.000091 11 H -0.000904 -0.001215 -0.000762 -0.000431 -0.000204 0.000018 12 C -0.005341 0.000982 0.000649 -0.000266 0.000254 -0.000011 13 H 0.001610 0.001029 -0.000005 0.000048 0.000014 -0.000025 14 H 0.001029 -0.001887 0.000069 0.000028 0.000007 0.000005 15 C -0.000005 0.000069 0.040272 -0.000387 0.003255 0.005955 16 H 0.000048 0.000028 -0.000387 0.000489 0.001267 -0.000816 17 H 0.000014 0.000007 0.003255 0.001267 0.002428 -0.001213 18 H -0.000025 0.000005 0.005955 -0.000816 -0.001213 0.007268 19 O 0.000044 -0.000074 -0.003069 -0.000077 0.000311 -0.001454 20 H -0.000158 -0.000167 -0.000109 -0.000051 0.000122 0.000034 21 O -0.000805 -0.000064 -0.000640 -0.000119 -0.000008 -0.000035 22 O 0.005128 0.000896 0.000561 0.000418 -0.000070 -0.000001 19 20 21 22 1 C 0.001491 0.000097 0.001252 -0.005341 2 H -0.000347 -0.000077 -0.000134 0.000710 3 H 0.000112 0.000100 0.000236 -0.001992 4 H 0.000118 -0.000131 -0.000049 0.000459 5 C -0.003556 -0.004438 -0.005151 0.019016 6 C 0.008368 0.010950 0.031813 -0.140733 7 H 0.000719 0.000138 0.002893 -0.021880 8 H -0.000583 0.000285 -0.004330 0.000313 9 C -0.002124 -0.000187 -0.008630 0.031491 10 H 0.000041 -0.000123 -0.000746 0.000520 11 H 0.000002 0.000030 0.000751 0.001127 12 C 0.001617 0.000475 -0.018327 -0.012071 13 H 0.000044 -0.000158 -0.000805 0.005128 14 H -0.000074 -0.000167 -0.000064 0.000896 15 C -0.003069 -0.000109 -0.000640 0.000561 16 H -0.000077 -0.000051 -0.000119 0.000418 17 H 0.000311 0.000122 -0.000008 -0.000070 18 H -0.001454 0.000034 -0.000035 -0.000001 19 O 0.006064 0.001288 0.001176 -0.005540 20 H 0.001288 -0.002078 0.001614 -0.004786 21 O 0.001176 0.001614 0.107951 -0.039962 22 O -0.005540 -0.004786 -0.039962 0.562025 Mulliken charges and spin densities: 1 2 1 C -1.676427 0.014345 2 H 0.263518 -0.001250 3 H 0.270356 0.001270 4 H 0.243799 -0.000006 5 C 2.489542 -0.032055 6 C -0.751685 0.608683 7 H 0.549873 0.019821 8 H 0.558895 -0.148448 9 C -0.488182 -0.028122 10 H 0.282868 -0.002193 11 H 0.266964 0.020857 12 C -0.228211 0.040547 13 H 0.240946 -0.003197 14 H 0.269451 -0.001861 15 C -1.334902 0.039245 16 H 0.276410 -0.001552 17 H 0.254032 -0.000579 18 H 0.227234 0.008165 19 O -0.945024 0.004528 20 H 0.143892 0.002827 21 O -0.402073 0.068688 22 O -0.511277 0.390286 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.898754 0.014360 5 C 2.489542 -0.032055 6 C -0.201813 0.628504 9 C 0.061650 -0.009458 12 C 0.282187 0.035489 15 C -0.577226 0.045278 19 O -0.801132 0.007356 21 O -0.402073 0.068688 22 O 0.047618 0.241838 Electronic spatial extent (au): = 1353.0769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7010 Y= 2.2081 Z= -2.0096 Tot= 3.0668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9691 YY= -55.9446 ZZ= -57.7930 XY= 5.9314 XZ= 1.6971 YZ= -1.1317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0669 YY= 0.9577 ZZ= -0.8908 XY= 5.9314 XZ= 1.6971 YZ= -1.1317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3914 YYY= -1.9624 ZZZ= -0.7501 XYY= 1.7889 XXY= 11.4427 XXZ= -2.3178 XZZ= 7.1858 YZZ= -2.1653 YYZ= 4.8973 XYZ= -0.0473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1096.8694 YYYY= -416.5495 ZZZZ= -221.3382 XXXY= 22.1274 XXXZ= -9.4329 YYYX= 1.6507 YYYZ= -4.2424 ZZZX= 9.6793 ZZZY= -6.6151 XXYY= -260.0662 XXZZ= -227.5160 YYZZ= -102.1632 XXYZ= 2.0912 YYXZ= 0.5420 ZZXY= -1.4162 N-N= 5.123239486304D+02 E-N=-2.104873912250D+03 KE= 4.592872538554D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00587 6.60287 2.35607 2.20248 2 H(1) -0.00010 -0.43285 -0.15445 -0.14438 3 H(1) -0.00024 -1.07515 -0.38364 -0.35863 4 H(1) -0.00023 -1.01127 -0.36084 -0.33732 5 C(13) -0.01213 -13.63109 -4.86391 -4.54684 6 C(13) 0.06521 73.31074 26.15909 24.45383 7 H(1) -0.00413 -18.43870 -6.57939 -6.15049 8 H(1) -0.02126 -95.03002 -33.90907 -31.69860 9 C(13) -0.00053 -0.59877 -0.21366 -0.19973 10 H(1) 0.00060 2.68907 0.95953 0.89698 11 H(1) 0.01417 63.34246 22.60216 21.12877 12 C(13) 0.00477 5.36673 1.91498 1.79015 13 H(1) 0.00027 1.21719 0.43432 0.40601 14 H(1) -0.00034 -1.50885 -0.53839 -0.50330 15 C(13) 0.02441 27.44511 9.79310 9.15470 16 H(1) -0.00046 -2.05204 -0.73222 -0.68449 17 H(1) 0.00000 0.02047 0.00731 0.00683 18 H(1) 0.00340 15.21448 5.42891 5.07501 19 O(17) 0.00569 -3.44624 -1.22970 -1.14954 20 H(1) 0.00000 0.00892 0.00318 0.00298 21 O(17) 0.02051 -12.43597 -4.43746 -4.14819 22 O(17) 0.03968 -24.05562 -8.58364 -8.02409 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008336 -0.001174 -0.007162 2 Atom 0.004337 -0.001645 -0.002693 3 Atom 0.002302 0.003627 -0.005929 4 Atom 0.003224 -0.000869 -0.002355 5 Atom 0.011031 -0.010878 -0.000152 6 Atom -0.041839 0.366333 -0.324494 7 Atom -0.028850 -0.015432 0.044282 8 Atom 0.063694 0.033256 -0.096950 9 Atom -0.007746 0.031114 -0.023369 10 Atom -0.005656 0.003720 0.001936 11 Atom -0.004989 0.007473 -0.002483 12 Atom 0.032078 0.000536 -0.032613 13 Atom 0.003159 -0.000908 -0.002251 14 Atom 0.001198 0.003052 -0.004251 15 Atom 0.016049 0.003182 -0.019231 16 Atom 0.000250 0.003132 -0.003383 17 Atom 0.004653 -0.002923 -0.001730 18 Atom 0.003604 -0.001671 -0.001933 19 Atom -0.002795 -0.013596 0.016391 20 Atom -0.001773 -0.005086 0.006859 21 Atom 0.395497 -0.149131 -0.246366 22 Atom 1.008675 -0.139528 -0.869148 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010881 0.002814 0.002266 2 Atom 0.003761 0.003397 0.001611 3 Atom 0.006066 -0.000461 -0.000656 4 Atom 0.002584 -0.001355 -0.000602 5 Atom -0.009331 -0.019389 0.005933 6 Atom -0.460939 0.067140 -0.101964 7 Atom -0.019022 0.010554 0.000421 8 Atom -0.154648 0.053841 -0.040136 9 Atom -0.017635 0.003467 0.002271 10 Atom 0.000237 0.001626 0.007190 11 Atom 0.004818 -0.001125 -0.002682 12 Atom -0.032487 0.018906 -0.009166 13 Atom 0.004429 -0.004669 -0.003730 14 Atom 0.005304 0.003907 0.003330 15 Atom -0.032100 -0.011178 0.009230 16 Atom -0.003442 -0.002683 0.004440 17 Atom -0.005231 0.002988 -0.002669 18 Atom -0.000086 -0.003947 -0.000946 19 Atom 0.002041 -0.014214 -0.007410 20 Atom -0.000125 -0.006001 -0.004460 21 Atom -0.211431 -0.018782 -0.029111 22 Atom -1.219771 0.236326 -0.145154 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.135 -0.405 -0.379 -0.4414 0.7910 -0.4237 1 C(13) Bbb -0.0076 -1.014 -0.362 -0.338 -0.3513 0.2821 0.8927 Bcc 0.0160 2.149 0.767 0.717 0.8257 0.5429 0.1533 Baa -0.0041 -2.175 -0.776 -0.725 -0.3270 -0.1158 0.9379 2 H(1) Bbb -0.0035 -1.845 -0.658 -0.615 -0.4218 0.9060 -0.0352 Bcc 0.0075 4.020 1.434 1.341 0.8457 0.4071 0.3451 Baa -0.0060 -3.187 -1.137 -1.063 0.0104 0.0617 0.9980 3 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 0.7455 -0.6656 0.0334 Bcc 0.0091 4.860 1.734 1.621 0.6664 0.7437 -0.0529 Baa -0.0027 -1.423 -0.508 -0.475 0.2197 0.0107 0.9755 4 H(1) Bbb -0.0021 -1.128 -0.403 -0.376 -0.4168 0.9051 0.0839 Bcc 0.0048 2.551 0.910 0.851 0.8820 0.4250 -0.2033 Baa -0.0153 -2.049 -0.731 -0.684 0.6192 0.5165 0.5914 5 C(13) Bbb -0.0134 -1.801 -0.643 -0.601 -0.1381 0.8131 -0.5655 Bcc 0.0287 3.850 1.374 1.284 0.7730 -0.2685 -0.5748 Baa -0.3420 -45.894 -16.376 -15.309 0.8303 0.5071 -0.2312 6 C(13) Bbb -0.3392 -45.512 -16.240 -15.181 0.1312 0.2253 0.9654 Bcc 0.6812 91.406 32.616 30.490 -0.5416 0.8320 -0.1205 Baa -0.0432 -23.058 -8.228 -7.691 0.8202 0.5630 -0.1016 7 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 -0.5522 0.8255 0.1168 Bcc 0.0459 24.471 8.732 8.163 0.1497 -0.0397 0.9879 Baa -0.1157 -61.708 -22.019 -20.584 -0.5154 -0.3211 0.7945 8 H(1) Bbb -0.1024 -54.639 -19.496 -18.225 0.4529 0.6851 0.5706 Bcc 0.2181 116.347 41.515 38.809 0.7275 -0.6539 0.2077 Baa -0.0250 -3.349 -1.195 -1.117 -0.3339 -0.1428 0.9317 9 C(13) Bbb -0.0130 -1.741 -0.621 -0.581 0.8715 0.3299 0.3629 Bcc 0.0379 5.091 1.816 1.698 -0.3592 0.9332 0.0143 Baa -0.0063 -3.382 -1.207 -1.128 0.8733 0.2696 -0.4058 10 H(1) Bbb -0.0038 -2.046 -0.730 -0.682 0.4807 -0.6124 0.6276 Bcc 0.0102 5.428 1.937 1.811 0.0793 0.7432 0.6644 Baa -0.0066 -3.546 -1.265 -1.183 0.9481 -0.3132 0.0545 11 H(1) Bbb -0.0032 -1.685 -0.601 -0.562 0.0218 0.2353 0.9717 Bcc 0.0098 5.231 1.866 1.745 0.3172 0.9201 -0.2299 Baa -0.0377 -5.064 -1.807 -1.689 -0.2547 0.0154 0.9669 12 C(13) Bbb -0.0195 -2.622 -0.936 -0.875 0.4978 0.8593 0.1174 Bcc 0.0573 7.686 2.743 2.564 0.8290 -0.5113 0.2265 Baa -0.0055 -2.951 -1.053 -0.984 0.2091 0.4849 0.8492 13 H(1) Bbb -0.0036 -1.913 -0.682 -0.638 -0.6469 0.7198 -0.2517 Bcc 0.0091 4.863 1.735 1.622 0.7333 0.4968 -0.4642 Baa -0.0063 -3.380 -1.206 -1.128 -0.4058 -0.0933 0.9092 14 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 -0.6709 0.7059 -0.2271 Bcc 0.0094 5.013 1.789 1.672 0.6206 0.7022 0.3490 Baa -0.0231 -3.103 -1.107 -1.035 0.6182 0.7820 -0.0790 15 C(13) Bbb -0.0225 -3.015 -1.076 -1.006 0.2195 -0.0753 0.9727 Bcc 0.0456 6.118 2.183 2.041 0.7547 -0.6187 -0.2182 Baa -0.0058 -3.090 -1.103 -1.031 0.1866 -0.3790 0.9064 16 H(1) Bbb -0.0020 -1.083 -0.386 -0.361 0.8488 0.5268 0.0455 Bcc 0.0078 4.173 1.489 1.392 -0.4947 0.7608 0.4200 Baa -0.0059 -3.165 -1.129 -1.056 0.3480 0.8834 0.3137 17 H(1) Bbb -0.0028 -1.511 -0.539 -0.504 -0.4483 -0.1370 0.8833 Bcc 0.0088 4.676 1.669 1.560 0.8233 -0.4481 0.3484 Baa -0.0043 -2.285 -0.815 -0.762 0.4268 0.3203 0.8457 18 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.1908 0.9460 -0.2620 Bcc 0.0057 3.028 1.080 1.010 0.8840 0.0495 -0.4648 Baa -0.0156 1.126 0.402 0.376 0.1826 0.9368 0.2985 19 O(17) Bbb -0.0098 0.712 0.254 0.237 0.8726 -0.2943 0.3898 Bcc 0.0254 -1.837 -0.656 -0.613 -0.4530 -0.1893 0.8712 Baa -0.0076 -4.065 -1.451 -1.356 0.4575 0.7786 0.4295 20 H(1) Bbb -0.0033 -1.755 -0.626 -0.586 0.7874 -0.5791 0.2111 Bcc 0.0109 5.820 2.077 1.941 -0.4131 -0.2416 0.8781 Baa -0.2699 19.528 6.968 6.514 0.1940 0.5375 0.8206 21 O(17) Bbb -0.1982 14.339 5.117 4.783 0.2593 0.7787 -0.5713 Bcc 0.4680 -33.867 -12.085 -11.297 0.9461 -0.3236 -0.0117 Baa -0.9145 66.175 23.613 22.073 0.5411 0.8078 -0.2340 22 O(17) Bbb -0.8969 64.896 23.157 21.647 0.0416 0.2522 0.9668 Bcc 1.8114 -131.071 -46.769 -43.720 0.8399 -0.5328 0.1029 --------------------------------------------------------------------------------- 1\1\GINC-NODE217\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M037\\0,2\C,-2.0285697409,-1.3090142254,-0.5232428378\H,-2.2903355702 ,-1.1895662132,-1.5753974413\H,-1.3568275936,-2.1642631856,-0.43415970 37\H,-2.935878142,-1.522659832,0.0401575696\C,-1.3647139938,-0.0471201 861,0.0245530366\C,-0.0991770535,0.2610783404,-0.7576991716\H,-0.23767 33894,0.2587573091,-1.837582226\H,0.686363707,-0.8207003427,-0.5877141 011\C,0.8407468089,1.3108069809,-0.2274401685\H,0.5145356962,1.6264653 389,0.7625699883\H,0.8653866338,2.1846353211,-0.8827284062\C,2.2769639 156,0.7671199604,-0.1059398323\H,2.7322561064,0.6183643318,-1.08770527 43\H,2.90008218,1.4287551815,0.4938001056\C,-2.3273440331,1.1366802551 ,-0.0413094447\H,-1.8614858127,2.0334111151,0.3653111221\H,-2.62815797 51,1.3306167152,-1.0706056294\H,-3.2166178815,0.915347831,0.5486632935 \O,-1.0603853403,-0.2145951699,1.403834032\H,-0.3820465076,-0.88908524 73,1.4916400447\O,2.2458238843,-0.4602219885,0.5888527587\O,1.66239110 14,-1.4030592899,-0.2517957142\\Version=EM64L-G09RevD.01\State=2-A\HF= -462.0051845\S2=0.758196\S2-1=0.\S2A=0.750038\RMSD=8.266e-09\RMSF=3.53 5e-06\Dipole=-0.2701515,0.8516061,-0.8109514\Quadrupole=-0.0992822,0.7 030167,-0.6037344,4.4409735,1.1793038,-0.8208101\PG=C01 [X(C6H13O3)]\\ @ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 11 days 21 hours 45 minutes 1.8 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 03:07:57 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" ---- M037 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.0285697409,-1.3090142254,-0.5232428378 H,0,-2.2903355702,-1.1895662132,-1.5753974413 H,0,-1.3568275936,-2.1642631856,-0.4341597037 H,0,-2.935878142,-1.522659832,0.0401575696 C,0,-1.3647139938,-0.0471201861,0.0245530366 C,0,-0.0991770535,0.2610783404,-0.7576991716 H,0,-0.2376733894,0.2587573091,-1.837582226 H,0,0.686363707,-0.8207003427,-0.5877141011 C,0,0.8407468089,1.3108069809,-0.2274401685 H,0,0.5145356962,1.6264653389,0.7625699883 H,0,0.8653866338,2.1846353211,-0.8827284062 C,0,2.2769639156,0.7671199604,-0.1059398323 H,0,2.7322561064,0.6183643318,-1.0877052743 H,0,2.90008218,1.4287551815,0.4938001056 C,0,-2.3273440331,1.1366802551,-0.0413094447 H,0,-1.8614858127,2.0334111151,0.3653111221 H,0,-2.6281579751,1.3306167152,-1.0706056294 H,0,-3.2166178815,0.915347831,0.5486632935 O,0,-1.0603853403,-0.2145951699,1.403834032 H,0,-0.3820465076,-0.8890852473,1.4916400447 O,0,2.2458238843,-0.4602219885,0.5888527587 O,0,1.6623911014,-1.4030592899,-0.2517957142 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5275 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5194 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5272 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4224 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5055 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1852 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5405 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4107 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9606 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3914 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1989 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6949 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0854 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.473 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5294 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7907 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1781 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.5459 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.0895 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.217 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.1776 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.5425 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 113.846 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 118.6931 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 115.4838 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 109.5878 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 111.1318 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.3314 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 108.6725 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.0498 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.973 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4542 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.254 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 108.9853 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.8306 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 109.4734 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 105.6646 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.6375 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6509 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.4836 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.9135 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3047 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7958 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.8081 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.5316 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.5795 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.6102 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.4574 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 178.6744 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.5098 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.4225 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.2055 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.8645 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -57.7968 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.4202 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 49.9667 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -168.9383 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) -72.2953 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) 68.7998 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) 171.6298 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) -47.2752 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 178.9962 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -60.2003 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 59.7056 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -58.9591 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 61.8445 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -178.2496 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 59.9848 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -179.2117 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -59.3058 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) 66.7366 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) -54.9791 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -173.9491 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 7.3477 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -112.7754 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 126.8215 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 147.8291 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 27.706 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -92.6971 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 70.8543 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -166.1925 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) -50.0762 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -168.7614 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -45.8082 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 70.3081 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -51.3924 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 71.5608 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -172.3229 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) 70.7397 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) -51.3955 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) -169.6155 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) -49.8627 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028570 -1.309014 -0.523243 2 1 0 -2.290336 -1.189566 -1.575397 3 1 0 -1.356828 -2.164263 -0.434160 4 1 0 -2.935878 -1.522660 0.040158 5 6 0 -1.364714 -0.047120 0.024553 6 6 0 -0.099177 0.261078 -0.757699 7 1 0 -0.237673 0.258757 -1.837582 8 1 0 0.686364 -0.820700 -0.587714 9 6 0 0.840747 1.310807 -0.227440 10 1 0 0.514536 1.626465 0.762570 11 1 0 0.865387 2.184635 -0.882728 12 6 0 2.276964 0.767120 -0.105940 13 1 0 2.732256 0.618364 -1.087705 14 1 0 2.900082 1.428755 0.493800 15 6 0 -2.327344 1.136680 -0.041309 16 1 0 -1.861486 2.033411 0.365311 17 1 0 -2.628158 1.330617 -1.070606 18 1 0 -3.216618 0.915348 0.548663 19 8 0 -1.060385 -0.214595 1.403834 20 1 0 -0.382047 -0.889085 1.491640 21 8 0 2.245824 -0.460222 0.588853 22 8 0 1.662391 -1.403059 -0.251796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090788 0.000000 3 H 1.091157 1.767454 0.000000 4 H 1.089162 1.771354 1.769190 0.000000 5 C 1.527469 2.172970 2.166281 2.155462 0.000000 6 C 2.498543 2.752122 2.751117 3.444586 1.519371 7 H 2.718953 2.525827 3.015482 3.738939 2.198029 8 H 2.759252 3.157898 2.450178 3.742674 2.276009 9 C 3.896658 4.227592 4.116817 4.728957 2.602215 10 H 4.091178 4.611228 4.393607 4.726968 2.622430 11 H 4.550802 4.671575 4.904321 5.389376 3.282871 12 C 4.798135 5.181520 4.680297 5.695451 3.733876 13 H 5.167095 5.360306 4.989062 6.163100 4.297110 14 H 5.728994 6.170707 5.647315 6.555538 4.537278 15 C 2.510567 2.786794 3.463013 2.729293 1.527212 16 H 3.462550 3.786535 4.302825 3.729033 2.165989 17 H 2.761660 2.592347 3.773000 3.077283 2.166523 18 H 2.740115 3.130542 3.729446 2.506247 2.151879 19 O 2.418421 3.367368 2.695794 2.662352 1.422350 20 H 2.635741 3.624717 2.506987 3.005041 1.956243 21 O 4.497516 5.078648 4.114536 5.317883 3.677645 22 O 3.702124 4.173913 3.119033 4.609080 3.328409 6 7 8 9 10 6 C 0.000000 7 H 1.088730 0.000000 8 H 1.347670 1.892417 0.000000 9 C 1.505510 2.205075 2.167246 0.000000 10 H 2.133575 3.032694 2.800252 1.089116 0.000000 11 H 2.155478 2.416091 3.025083 1.092514 1.772472 12 C 2.515336 3.095225 2.298541 1.540480 2.144513 13 H 2.872903 3.084172 2.550799 2.190283 3.059096 14 H 3.453299 4.080410 3.336206 2.185169 2.408767 15 C 2.498924 2.892070 3.634877 3.178327 2.993725 16 H 2.740082 3.261733 3.942809 2.859296 2.443133 17 H 2.763615 2.729753 3.980880 3.569961 3.650285 18 H 3.442832 3.872904 4.420236 4.149811 3.804333 19 O 2.412968 3.377528 2.717491 2.932953 2.506212 20 H 2.542129 3.524501 2.338780 3.047948 2.768284 21 O 2.798661 3.545741 1.986497 2.403564 2.716947 22 O 2.475564 2.981040 1.185164 2.835624 3.394780 11 12 13 14 15 11 H 0.000000 12 C 2.145996 0.000000 13 H 2.445490 1.092375 0.000000 14 H 2.570247 1.088910 1.784953 0.000000 15 C 3.464062 4.619567 5.192605 5.262854 0.000000 16 H 3.002716 4.353428 5.021561 4.801526 1.089261 17 H 3.601319 5.030738 5.407554 5.746167 1.089748 18 H 4.508074 5.534430 6.176974 6.138454 1.089892 19 O 3.833180 3.792240 4.613645 4.383385 2.349376 20 H 4.079396 3.516477 4.315589 4.140101 3.199663 21 O 3.326624 1.410700 2.052026 2.001330 4.884779 22 O 3.728920 2.260233 2.435058 3.179145 4.734191 16 17 18 19 20 16 H 0.000000 17 H 1.773010 0.000000 18 H 1.766371 1.772220 0.000000 19 O 2.602657 3.311864 2.580199 0.000000 20 H 3.463862 4.066595 3.489983 0.960620 0.000000 21 O 4.810215 5.451294 5.633123 3.414022 2.811521 22 O 4.960631 5.152887 5.460813 3.401039 2.735592 21 22 21 O 0.000000 22 O 1.391411 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 -2.028816 -1.291129 -0.534446 2 1 0 -2.300777 -1.149482 -1.581247 3 1 0 -1.358720 -2.149845 -0.469628 4 1 0 -2.931047 -1.513780 0.033604 5 6 0 -1.355806 -0.042510 0.032272 6 6 0 -0.097287 0.278173 -0.756258 7 1 0 -0.246619 0.298309 -1.834510 8 1 0 0.686751 -0.808988 -0.616333 9 6 0 0.850979 1.314279 -0.214190 10 1 0 0.535645 1.610516 0.785301 11 1 0 0.871599 2.201253 -0.851715 12 6 0 2.286746 0.764316 -0.118318 13 1 0 2.731726 0.634426 -1.107461 14 1 0 2.917785 1.411852 0.488486 15 6 0 -2.315580 1.145005 0.000313 16 1 0 -1.843042 2.031963 0.420435 17 1 0 -2.626139 1.360763 -1.021720 18 1 0 -3.199533 0.914076 0.594589 19 8 0 -1.038143 -0.238978 1.404704 20 1 0 -0.360934 -0.916966 1.471870 21 8 0 2.258988 -0.476886 0.551549 22 8 0 1.664392 -1.400747 -0.302243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6793538 1.0829897 0.9509345 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 512.3391669603 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 = 512.3239486304 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts037-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -462.005184547 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.10796156D+03 **** Warning!!: The largest beta MO coefficient is 0.11049601D+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= 8.57D+01 3.19D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.53D+00 4.06D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.91D-01 8.68D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.02D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.04D-05 1.20D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.98D-07 8.08D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.30D-08 6.80D-06. 47 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.79D-10 9.32D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.81D-12 9.25D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-14 8.88D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.25D-15 3.00D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.35D-15 2.67D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.17D-15 3.50D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 3.81D-15 3.63D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 3.32D-15 3.78D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 5.87D-15 4.72D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 6.21D-15 6.48D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 3.23D-15 3.11D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 9.77D-15 5.54D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 3.27D-15 3.07D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 4.28D-15 3.57D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 6.72D-15 4.05D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 5.07D-15 3.35D-09. 2 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 3.22D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.67D-15 Solved reduced A of dimension 557 with 69 vectors. Isotropic polarizability for W= 0.000000 95.02 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 -- -19.32637 -19.31277 -19.25238 -10.35650 -10.34905 Alpha occ. eigenvalues -- -10.31202 -10.30208 -10.28064 -10.27869 -1.25250 Alpha occ. eigenvalues -- -1.13324 -0.99696 -0.92493 -0.87356 -0.79965 Alpha occ. eigenvalues -- -0.77728 -0.71926 -0.67569 -0.63395 -0.60808 Alpha occ. eigenvalues -- -0.57892 -0.56557 -0.55185 -0.53624 -0.51422 Alpha occ. eigenvalues -- -0.50013 -0.48691 -0.48569 -0.47518 -0.45663 Alpha occ. eigenvalues -- -0.44873 -0.43894 -0.42746 -0.41199 -0.36778 Alpha occ. eigenvalues -- -0.35724 -0.30441 Alpha virt. eigenvalues -- 0.02613 0.03341 0.03741 0.04077 0.05319 Alpha virt. eigenvalues -- 0.05408 0.05489 0.06062 0.06350 0.07466 Alpha virt. eigenvalues -- 0.07748 0.08269 0.08631 0.09971 0.10353 Alpha virt. eigenvalues -- 0.10909 0.11088 0.11393 0.12418 0.12617 Alpha virt. eigenvalues -- 0.12964 0.13282 0.13473 0.13882 0.14253 Alpha virt. eigenvalues -- 0.14463 0.14952 0.15282 0.15474 0.16323 Alpha virt. eigenvalues -- 0.16674 0.17340 0.17915 0.18374 0.19207 Alpha virt. eigenvalues -- 0.19531 0.19929 0.20650 0.21415 0.22230 Alpha virt. eigenvalues -- 0.22667 0.22877 0.23195 0.23665 0.23888 Alpha virt. eigenvalues -- 0.24594 0.24596 0.25314 0.25641 0.26334 Alpha virt. eigenvalues -- 0.26560 0.27156 0.27549 0.27991 0.28443 Alpha virt. eigenvalues -- 0.29129 0.29534 0.30181 0.30570 0.31265 Alpha virt. eigenvalues -- 0.31605 0.32213 0.32382 0.33505 0.33684 Alpha virt. eigenvalues -- 0.34137 0.34568 0.34784 0.35028 0.35764 Alpha virt. eigenvalues -- 0.36369 0.36744 0.37040 0.37494 0.38129 Alpha virt. eigenvalues -- 0.38659 0.38799 0.39675 0.39865 0.40573 Alpha virt. eigenvalues -- 0.40891 0.41100 0.41603 0.41681 0.42166 Alpha virt. eigenvalues -- 0.42865 0.43377 0.43816 0.44159 0.44418 Alpha virt. eigenvalues -- 0.44570 0.44635 0.45530 0.46377 0.46947 Alpha virt. eigenvalues -- 0.47098 0.47495 0.48122 0.48842 0.49156 Alpha virt. eigenvalues -- 0.49316 0.50541 0.50898 0.51114 0.52228 Alpha virt. eigenvalues -- 0.52456 0.52920 0.53278 0.53605 0.53854 Alpha virt. eigenvalues -- 0.54328 0.54718 0.54949 0.55661 0.56299 Alpha virt. eigenvalues -- 0.56394 0.57176 0.57673 0.57859 0.59004 Alpha virt. eigenvalues -- 0.59606 0.60309 0.60548 0.60811 0.61692 Alpha virt. eigenvalues -- 0.62120 0.62535 0.62938 0.63721 0.64445 Alpha virt. eigenvalues -- 0.64896 0.66130 0.66486 0.67443 0.68285 Alpha virt. eigenvalues -- 0.68757 0.69056 0.69856 0.71110 0.71757 Alpha virt. eigenvalues -- 0.72368 0.73013 0.73420 0.74115 0.74606 Alpha virt. eigenvalues -- 0.75453 0.76390 0.77244 0.77814 0.78587 Alpha virt. eigenvalues -- 0.79657 0.79815 0.80356 0.81078 0.81663 Alpha virt. eigenvalues -- 0.82002 0.82773 0.83228 0.83927 0.84658 Alpha virt. eigenvalues -- 0.85204 0.85451 0.86241 0.86712 0.87253 Alpha virt. eigenvalues -- 0.88020 0.89052 0.89472 0.90002 0.90182 Alpha virt. eigenvalues -- 0.90564 0.90791 0.92036 0.92653 0.93759 Alpha virt. eigenvalues -- 0.93814 0.94035 0.94520 0.95664 0.96286 Alpha virt. eigenvalues -- 0.96679 0.97194 0.97337 0.98714 0.98809 Alpha virt. eigenvalues -- 0.99268 1.00174 1.00230 1.01364 1.02084 Alpha virt. eigenvalues -- 1.02293 1.03544 1.04216 1.04511 1.05536 Alpha virt. eigenvalues -- 1.06130 1.06742 1.06789 1.07713 1.07805 Alpha virt. eigenvalues -- 1.08821 1.10166 1.10588 1.11555 1.11730 Alpha virt. eigenvalues -- 1.12469 1.12794 1.13164 1.14013 1.15137 Alpha virt. eigenvalues -- 1.16176 1.16208 1.16747 1.17347 1.18693 Alpha virt. eigenvalues -- 1.19351 1.19584 1.20367 1.20569 1.21352 Alpha virt. eigenvalues -- 1.21933 1.22214 1.23390 1.24199 1.25140 Alpha virt. eigenvalues -- 1.25523 1.27185 1.27576 1.28294 1.29083 Alpha virt. eigenvalues -- 1.29981 1.31218 1.31383 1.32731 1.32894 Alpha virt. eigenvalues -- 1.33344 1.34348 1.35126 1.35341 1.36106 Alpha virt. eigenvalues -- 1.37011 1.38013 1.38270 1.38845 1.39716 Alpha virt. eigenvalues -- 1.39990 1.40380 1.41275 1.41876 1.42841 Alpha virt. eigenvalues -- 1.43562 1.45195 1.45580 1.46282 1.46896 Alpha virt. eigenvalues -- 1.47621 1.48202 1.49404 1.49480 1.50092 Alpha virt. eigenvalues -- 1.50865 1.51316 1.52499 1.53304 1.53758 Alpha virt. eigenvalues -- 1.54475 1.55656 1.56221 1.57042 1.57409 Alpha virt. eigenvalues -- 1.57872 1.59124 1.59591 1.60235 1.60579 Alpha virt. eigenvalues -- 1.61674 1.62047 1.62892 1.63155 1.63790 Alpha virt. eigenvalues -- 1.64643 1.65100 1.65542 1.66344 1.67094 Alpha virt. eigenvalues -- 1.67590 1.68154 1.68563 1.69238 1.70448 Alpha virt. eigenvalues -- 1.71172 1.71907 1.72861 1.73386 1.74387 Alpha virt. eigenvalues -- 1.74592 1.75711 1.75898 1.76919 1.77535 Alpha virt. eigenvalues -- 1.78031 1.78886 1.79802 1.79994 1.80594 Alpha virt. eigenvalues -- 1.81812 1.82372 1.83659 1.83945 1.84411 Alpha virt. eigenvalues -- 1.85418 1.86528 1.87006 1.87663 1.89132 Alpha virt. eigenvalues -- 1.90161 1.90197 1.91839 1.92425 1.93332 Alpha virt. eigenvalues -- 1.95157 1.95933 1.96233 1.96956 1.97816 Alpha virt. eigenvalues -- 1.98273 2.00032 2.02129 2.02655 2.03389 Alpha virt. eigenvalues -- 2.04547 2.05135 2.06094 2.06396 2.07272 Alpha virt. eigenvalues -- 2.08213 2.09402 2.10476 2.11401 2.12100 Alpha virt. eigenvalues -- 2.12909 2.14181 2.15744 2.16644 2.17889 Alpha virt. eigenvalues -- 2.18341 2.19460 2.20695 2.21636 2.21779 Alpha virt. eigenvalues -- 2.22537 2.23566 2.23904 2.24860 2.26909 Alpha virt. eigenvalues -- 2.28304 2.30086 2.30719 2.31915 2.32820 Alpha virt. eigenvalues -- 2.34351 2.35220 2.36415 2.36986 2.38783 Alpha virt. eigenvalues -- 2.39829 2.40164 2.42407 2.42449 2.43646 Alpha virt. eigenvalues -- 2.45759 2.47415 2.48411 2.50937 2.52474 Alpha virt. eigenvalues -- 2.53282 2.53980 2.55023 2.57271 2.59826 Alpha virt. eigenvalues -- 2.61479 2.63907 2.64882 2.66508 2.68568 Alpha virt. eigenvalues -- 2.70034 2.73118 2.75071 2.77053 2.78733 Alpha virt. eigenvalues -- 2.79931 2.81715 2.83008 2.85239 2.87207 Alpha virt. eigenvalues -- 2.88166 2.88777 2.92200 2.93105 2.94605 Alpha virt. eigenvalues -- 2.96169 2.97338 2.97986 2.99039 3.02465 Alpha virt. eigenvalues -- 3.03670 3.06189 3.07704 3.07933 3.11224 Alpha virt. eigenvalues -- 3.12011 3.16537 3.19328 3.19762 3.22538 Alpha virt. eigenvalues -- 3.24361 3.25951 3.27269 3.28811 3.31851 Alpha virt. eigenvalues -- 3.32116 3.34141 3.35331 3.36545 3.37429 Alpha virt. eigenvalues -- 3.38393 3.40449 3.40830 3.42830 3.43410 Alpha virt. eigenvalues -- 3.44925 3.46108 3.48024 3.50454 3.50602 Alpha virt. eigenvalues -- 3.51438 3.51773 3.53125 3.53553 3.54223 Alpha virt. eigenvalues -- 3.55372 3.56100 3.56562 3.57190 3.59117 Alpha virt. eigenvalues -- 3.59787 3.60980 3.62789 3.63827 3.64694 Alpha virt. eigenvalues -- 3.65992 3.68231 3.69368 3.70006 3.71639 Alpha virt. eigenvalues -- 3.72244 3.73242 3.73469 3.74062 3.75855 Alpha virt. eigenvalues -- 3.76346 3.78039 3.78359 3.79663 3.81286 Alpha virt. eigenvalues -- 3.82220 3.82554 3.83156 3.84989 3.86009 Alpha virt. eigenvalues -- 3.87598 3.89111 3.89734 3.90825 3.93031 Alpha virt. eigenvalues -- 3.93425 3.94627 3.95933 3.97782 3.98287 Alpha virt. eigenvalues -- 3.99880 4.00664 4.02576 4.03067 4.04435 Alpha virt. eigenvalues -- 4.05370 4.06395 4.06828 4.08552 4.09657 Alpha virt. eigenvalues -- 4.11565 4.12218 4.12563 4.13717 4.14387 Alpha virt. eigenvalues -- 4.16014 4.17634 4.18057 4.20748 4.21510 Alpha virt. eigenvalues -- 4.22420 4.23395 4.25043 4.25720 4.26837 Alpha virt. eigenvalues -- 4.28319 4.28965 4.31274 4.31558 4.34209 Alpha virt. eigenvalues -- 4.35488 4.37620 4.38198 4.39723 4.41238 Alpha virt. eigenvalues -- 4.41730 4.42586 4.43353 4.46050 4.47352 Alpha virt. eigenvalues -- 4.50149 4.51626 4.51733 4.52864 4.55506 Alpha virt. eigenvalues -- 4.57120 4.57879 4.58988 4.60402 4.61751 Alpha virt. eigenvalues -- 4.63967 4.64608 4.64940 4.65546 4.66779 Alpha virt. eigenvalues -- 4.68092 4.69166 4.70913 4.72615 4.73909 Alpha virt. eigenvalues -- 4.74843 4.76226 4.78660 4.79972 4.80449 Alpha virt. eigenvalues -- 4.83174 4.85306 4.87941 4.88503 4.88957 Alpha virt. eigenvalues -- 4.90055 4.91679 4.93040 4.94671 4.96403 Alpha virt. eigenvalues -- 4.98413 4.99505 5.00733 5.02673 5.03576 Alpha virt. eigenvalues -- 5.05285 5.06536 5.08900 5.08961 5.09705 Alpha virt. eigenvalues -- 5.11573 5.13332 5.13961 5.14736 5.15753 Alpha virt. eigenvalues -- 5.17474 5.18520 5.21924 5.22263 5.23841 Alpha virt. eigenvalues -- 5.23873 5.26695 5.28364 5.28627 5.30133 Alpha virt. eigenvalues -- 5.31656 5.32457 5.34997 5.36353 5.37390 Alpha virt. eigenvalues -- 5.38462 5.38820 5.40827 5.44792 5.47321 Alpha virt. eigenvalues -- 5.48357 5.49661 5.51151 5.53267 5.55669 Alpha virt. eigenvalues -- 5.57937 5.58692 5.59435 5.61607 5.63781 Alpha virt. eigenvalues -- 5.65458 5.71897 5.74714 5.77367 5.79219 Alpha virt. eigenvalues -- 5.82413 5.83796 5.84894 5.85692 5.86685 Alpha virt. eigenvalues -- 5.91008 5.93330 5.95967 5.98644 6.00715 Alpha virt. eigenvalues -- 6.03418 6.03750 6.07359 6.10814 6.14018 Alpha virt. eigenvalues -- 6.17258 6.18744 6.31039 6.33050 6.41682 Alpha virt. eigenvalues -- 6.45134 6.50404 6.51933 6.53755 6.57644 Alpha virt. eigenvalues -- 6.58407 6.61611 6.62491 6.64764 6.67716 Alpha virt. eigenvalues -- 6.70620 6.72294 6.72812 6.75692 6.77525 Alpha virt. eigenvalues -- 6.79701 6.85563 6.88165 6.97659 7.01416 Alpha virt. eigenvalues -- 7.03797 7.06283 7.09166 7.09893 7.14711 Alpha virt. eigenvalues -- 7.15328 7.22133 7.25046 7.28765 7.35589 Alpha virt. eigenvalues -- 7.38454 7.40709 7.51200 7.56609 7.58551 Alpha virt. eigenvalues -- 7.71832 7.81866 7.95566 8.00976 8.08515 Alpha virt. eigenvalues -- 8.34667 8.43285 14.26758 14.73780 16.94921 Alpha virt. eigenvalues -- 17.43466 17.65435 18.04151 18.29330 18.76669 Alpha virt. eigenvalues -- 19.50972 Beta occ. eigenvalues -- -19.32426 -19.30219 -19.25229 -10.35672 -10.34851 Beta occ. eigenvalues -- -10.30478 -10.30213 -10.28004 -10.27856 -1.23951 Beta occ. eigenvalues -- -1.13266 -0.97817 -0.91506 -0.86979 -0.79806 Beta occ. eigenvalues -- -0.76554 -0.71188 -0.67102 -0.61814 -0.60412 Beta occ. eigenvalues -- -0.57203 -0.56108 -0.54570 -0.53255 -0.50702 Beta occ. eigenvalues -- -0.49129 -0.48103 -0.47620 -0.46205 -0.45278 Beta occ. eigenvalues -- -0.44299 -0.43527 -0.41239 -0.40253 -0.36566 Beta occ. eigenvalues -- -0.33900 Beta virt. eigenvalues -- -0.04623 0.02760 0.03448 0.03839 0.04152 Beta virt. eigenvalues -- 0.05409 0.05534 0.05595 0.06132 0.06446 Beta virt. eigenvalues -- 0.07563 0.07845 0.08412 0.08772 0.10163 Beta virt. eigenvalues -- 0.10472 0.11030 0.11156 0.11496 0.12481 Beta virt. eigenvalues -- 0.12695 0.13169 0.13525 0.13660 0.14029 Beta virt. eigenvalues -- 0.14348 0.14559 0.15103 0.15351 0.15617 Beta virt. eigenvalues -- 0.16501 0.16796 0.17394 0.18009 0.18488 Beta virt. eigenvalues -- 0.19281 0.19642 0.20079 0.20823 0.21676 Beta virt. eigenvalues -- 0.22549 0.22795 0.23109 0.23349 0.23833 Beta virt. eigenvalues -- 0.24060 0.24693 0.24728 0.25479 0.25839 Beta virt. eigenvalues -- 0.26490 0.26710 0.27304 0.27658 0.28125 Beta virt. eigenvalues -- 0.28622 0.29349 0.29660 0.30280 0.30829 Beta virt. eigenvalues -- 0.31391 0.31719 0.32333 0.32579 0.33721 Beta virt. eigenvalues -- 0.33914 0.34218 0.34694 0.34916 0.35235 Beta virt. eigenvalues -- 0.35861 0.36456 0.36845 0.37118 0.37601 Beta virt. eigenvalues -- 0.38198 0.38882 0.38960 0.39862 0.40028 Beta virt. eigenvalues -- 0.40661 0.40959 0.41169 0.41692 0.41823 Beta virt. eigenvalues -- 0.42378 0.43123 0.43540 0.43882 0.44388 Beta virt. eigenvalues -- 0.44638 0.44701 0.45086 0.45777 0.46471 Beta virt. eigenvalues -- 0.47040 0.47212 0.47710 0.48296 0.48916 Beta virt. eigenvalues -- 0.49277 0.49416 0.50645 0.51044 0.51176 Beta virt. eigenvalues -- 0.52412 0.52574 0.53051 0.53360 0.53805 Beta virt. eigenvalues -- 0.53954 0.54432 0.54810 0.55058 0.55860 Beta virt. eigenvalues -- 0.56356 0.56457 0.57378 0.57748 0.58147 Beta virt. eigenvalues -- 0.59191 0.59827 0.60405 0.60619 0.60920 Beta virt. eigenvalues -- 0.61757 0.62204 0.62633 0.63208 0.63835 Beta virt. eigenvalues -- 0.64577 0.65156 0.66189 0.66543 0.67525 Beta virt. eigenvalues -- 0.68371 0.68855 0.69162 0.69906 0.71188 Beta virt. eigenvalues -- 0.71867 0.72426 0.73152 0.73571 0.74218 Beta virt. eigenvalues -- 0.74650 0.75552 0.76463 0.77318 0.77985 Beta virt. eigenvalues -- 0.78731 0.79735 0.79886 0.80420 0.81177 Beta virt. eigenvalues -- 0.81909 0.82117 0.82892 0.83291 0.84025 Beta virt. eigenvalues -- 0.84720 0.85267 0.85500 0.86352 0.86763 Beta virt. eigenvalues -- 0.87322 0.88074 0.89101 0.89553 0.90138 Beta virt. eigenvalues -- 0.90259 0.90625 0.90881 0.92118 0.92707 Beta virt. eigenvalues -- 0.93840 0.93975 0.94137 0.94622 0.95805 Beta virt. eigenvalues -- 0.96399 0.96780 0.97360 0.97422 0.98854 Beta virt. eigenvalues -- 0.98922 0.99379 1.00266 1.00320 1.01575 Beta virt. eigenvalues -- 1.02307 1.02493 1.03664 1.04296 1.04648 Beta virt. eigenvalues -- 1.05645 1.06209 1.06786 1.06861 1.07771 Beta virt. eigenvalues -- 1.07880 1.08895 1.10221 1.10678 1.11666 Beta virt. eigenvalues -- 1.11800 1.12511 1.12839 1.13268 1.14064 Beta virt. eigenvalues -- 1.15300 1.16221 1.16230 1.16789 1.17481 Beta virt. eigenvalues -- 1.18783 1.19422 1.19689 1.20421 1.20626 Beta virt. eigenvalues -- 1.21551 1.21980 1.22337 1.23475 1.24253 Beta virt. eigenvalues -- 1.25179 1.25589 1.27273 1.27598 1.28432 Beta virt. eigenvalues -- 1.29250 1.30021 1.31353 1.31529 1.32849 Beta virt. eigenvalues -- 1.33015 1.33392 1.34422 1.35206 1.35495 Beta virt. eigenvalues -- 1.36173 1.37116 1.38061 1.38379 1.38908 Beta virt. eigenvalues -- 1.39766 1.40133 1.40448 1.41359 1.41937 Beta virt. eigenvalues -- 1.42888 1.43654 1.45276 1.45697 1.46392 Beta virt. eigenvalues -- 1.46939 1.47659 1.48262 1.49464 1.49647 Beta virt. eigenvalues -- 1.50207 1.50952 1.51411 1.52553 1.53396 Beta virt. eigenvalues -- 1.53913 1.54557 1.55761 1.56397 1.57135 Beta virt. eigenvalues -- 1.57501 1.57965 1.59280 1.59706 1.60361 Beta virt. eigenvalues -- 1.60675 1.61779 1.62099 1.63072 1.63222 Beta virt. eigenvalues -- 1.63874 1.64776 1.65187 1.65713 1.66449 Beta virt. eigenvalues -- 1.67215 1.67784 1.68358 1.68640 1.69386 Beta virt. eigenvalues -- 1.70554 1.71406 1.72101 1.73171 1.73625 Beta virt. eigenvalues -- 1.74521 1.74722 1.75886 1.75978 1.77041 Beta virt. eigenvalues -- 1.77623 1.78166 1.79143 1.79945 1.80126 Beta virt. eigenvalues -- 1.80710 1.81900 1.82484 1.83755 1.84129 Beta virt. eigenvalues -- 1.84659 1.85559 1.86607 1.87243 1.87883 Beta virt. eigenvalues -- 1.89249 1.90293 1.90423 1.92006 1.92598 Beta virt. eigenvalues -- 1.93391 1.95311 1.96114 1.96498 1.97226 Beta virt. eigenvalues -- 1.97905 1.98414 2.00263 2.02274 2.02847 Beta virt. eigenvalues -- 2.03586 2.04761 2.05213 2.06216 2.06579 Beta virt. eigenvalues -- 2.07461 2.08343 2.09534 2.10732 2.11548 Beta virt. eigenvalues -- 2.12314 2.13001 2.14491 2.15828 2.16713 Beta virt. eigenvalues -- 2.18172 2.18461 2.19577 2.20799 2.21831 Beta virt. eigenvalues -- 2.21931 2.23019 2.23844 2.23990 2.25037 Beta virt. eigenvalues -- 2.27099 2.28544 2.30311 2.31102 2.32112 Beta virt. eigenvalues -- 2.32934 2.34624 2.35468 2.36734 2.37300 Beta virt. eigenvalues -- 2.39099 2.40005 2.40408 2.42574 2.42724 Beta virt. eigenvalues -- 2.43892 2.46000 2.47672 2.48656 2.51165 Beta virt. eigenvalues -- 2.52869 2.53653 2.54378 2.55249 2.57662 Beta virt. eigenvalues -- 2.60130 2.61941 2.64137 2.65108 2.66757 Beta virt. eigenvalues -- 2.68809 2.70211 2.73319 2.75309 2.77209 Beta virt. eigenvalues -- 2.78938 2.80239 2.81937 2.83332 2.85515 Beta virt. eigenvalues -- 2.87415 2.88407 2.89074 2.92368 2.93570 Beta virt. eigenvalues -- 2.94859 2.96528 2.97840 2.98229 2.99244 Beta virt. eigenvalues -- 3.02639 3.03908 3.06392 3.07904 3.08159 Beta virt. eigenvalues -- 3.11336 3.12416 3.16853 3.19741 3.19963 Beta virt. eigenvalues -- 3.22883 3.24704 3.26230 3.27470 3.29259 Beta virt. eigenvalues -- 3.32062 3.32392 3.34268 3.35502 3.36854 Beta virt. eigenvalues -- 3.37588 3.38562 3.40719 3.41194 3.43076 Beta virt. eigenvalues -- 3.43691 3.45151 3.46297 3.48390 3.50603 Beta virt. eigenvalues -- 3.50798 3.51620 3.51902 3.53535 3.53785 Beta virt. eigenvalues -- 3.54313 3.55580 3.56316 3.57190 3.57938 Beta virt. eigenvalues -- 3.59383 3.59958 3.61188 3.63064 3.64092 Beta virt. eigenvalues -- 3.64911 3.66164 3.68468 3.69512 3.70204 Beta virt. eigenvalues -- 3.71862 3.72433 3.73555 3.73826 3.74310 Beta virt. eigenvalues -- 3.76209 3.76524 3.78346 3.78522 3.79884 Beta virt. eigenvalues -- 3.81740 3.82538 3.82722 3.83409 3.85214 Beta virt. eigenvalues -- 3.86251 3.87877 3.89315 3.89974 3.91291 Beta virt. eigenvalues -- 3.93219 3.93690 3.94991 3.96270 3.98013 Beta virt. eigenvalues -- 3.98606 4.00222 4.00816 4.02792 4.03364 Beta virt. eigenvalues -- 4.04702 4.05741 4.06830 4.07410 4.08639 Beta virt. eigenvalues -- 4.09961 4.11705 4.12609 4.12868 4.14037 Beta virt. eigenvalues -- 4.14547 4.16290 4.17826 4.18427 4.21145 Beta virt. eigenvalues -- 4.21723 4.22674 4.23618 4.25320 4.26098 Beta virt. eigenvalues -- 4.26983 4.28593 4.29280 4.31729 4.31955 Beta virt. eigenvalues -- 4.34488 4.35636 4.37827 4.38376 4.39942 Beta virt. eigenvalues -- 4.41430 4.41856 4.42893 4.43540 4.46257 Beta virt. eigenvalues -- 4.47493 4.50345 4.51941 4.52107 4.53055 Beta virt. eigenvalues -- 4.55748 4.57197 4.58027 4.59174 4.60650 Beta virt. eigenvalues -- 4.61886 4.64113 4.64732 4.65076 4.65771 Beta virt. eigenvalues -- 4.66924 4.68281 4.69387 4.71325 4.72799 Beta virt. eigenvalues -- 4.74130 4.75109 4.76606 4.78841 4.80202 Beta virt. eigenvalues -- 4.80744 4.83382 4.85503 4.88055 4.88639 Beta virt. eigenvalues -- 4.89236 4.90309 4.91966 4.93207 4.94952 Beta virt. eigenvalues -- 4.96590 4.98582 4.99718 5.00879 5.02768 Beta virt. eigenvalues -- 5.03805 5.05487 5.06757 5.09089 5.09275 Beta virt. eigenvalues -- 5.09936 5.11893 5.13499 5.14139 5.14990 Beta virt. eigenvalues -- 5.15892 5.17632 5.18714 5.22102 5.22530 Beta virt. eigenvalues -- 5.23996 5.24027 5.26843 5.28647 5.28773 Beta virt. eigenvalues -- 5.30352 5.31783 5.32604 5.35247 5.36479 Beta virt. eigenvalues -- 5.37531 5.38670 5.39066 5.40938 5.44943 Beta virt. eigenvalues -- 5.47416 5.48637 5.49840 5.51375 5.53573 Beta virt. eigenvalues -- 5.55886 5.58181 5.58871 5.59613 5.61812 Beta virt. eigenvalues -- 5.63964 5.65883 5.72323 5.75103 5.77596 Beta virt. eigenvalues -- 5.80406 5.82791 5.84153 5.85131 5.85871 Beta virt. eigenvalues -- 5.87049 5.91078 5.93448 5.96309 5.98780 Beta virt. eigenvalues -- 6.00911 6.03620 6.03901 6.07575 6.10920 Beta virt. eigenvalues -- 6.14253 6.17521 6.19064 6.31829 6.33461 Beta virt. eigenvalues -- 6.42761 6.46144 6.50509 6.52182 6.54413 Beta virt. eigenvalues -- 6.57845 6.58524 6.61910 6.62696 6.65650 Beta virt. eigenvalues -- 6.68183 6.70938 6.72655 6.73196 6.75862 Beta virt. eigenvalues -- 6.78686 6.80468 6.85718 6.90060 6.98501 Beta virt. eigenvalues -- 7.02153 7.04889 7.07094 7.09407 7.10474 Beta virt. eigenvalues -- 7.15694 7.16285 7.22923 7.26153 7.29578 Beta virt. eigenvalues -- 7.36498 7.39076 7.42064 7.52767 7.57071 Beta virt. eigenvalues -- 7.60059 7.71895 7.83356 7.96605 8.01777 Beta virt. eigenvalues -- 8.10537 8.34697 8.43831 14.28073 14.74123 Beta virt. eigenvalues -- 16.94996 17.43551 17.65630 18.04266 18.29575 Beta virt. eigenvalues -- 18.76739 19.51528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.176332 0.448615 0.471350 0.464610 -0.604389 0.155066 2 H 0.448615 0.383340 0.006537 -0.002771 -0.016338 -0.012480 3 H 0.471350 0.006537 0.365058 -0.009275 -0.092069 -0.023186 4 H 0.464610 -0.002771 -0.009275 0.408612 -0.025396 0.004527 5 C -0.604389 -0.016338 -0.092069 -0.025396 6.093350 -0.254959 6 C 0.155066 -0.012480 -0.023186 0.004527 -0.254959 7.427213 7 H -0.062235 -0.013608 -0.001703 -0.007770 -0.083593 -0.043962 8 H -0.109810 -0.006006 -0.018659 0.000363 0.003411 0.148727 9 C -0.037136 0.008132 0.002580 -0.004261 0.140737 -0.333322 10 H 0.005132 0.001453 0.000130 -0.000961 -0.002440 -0.016868 11 H 0.002625 0.000690 0.000519 0.000447 0.007335 0.000584 12 C -0.005748 0.000039 -0.002259 0.000258 -0.049452 0.062730 13 H -0.002717 -0.000046 -0.000531 0.000012 0.012470 -0.014279 14 H -0.001023 -0.000138 -0.000167 -0.000066 -0.013108 0.007654 15 C -0.250880 -0.051181 0.011740 -0.048689 -0.793920 -0.100343 16 H 0.022648 0.000746 0.002003 -0.000706 -0.057412 -0.059531 17 H -0.062224 -0.010899 -0.001848 -0.003395 -0.079698 -0.019034 18 H -0.035961 -0.005980 0.000122 -0.013556 -0.087652 0.001947 19 O 0.075819 0.007696 0.011069 -0.019451 -0.666652 -0.004290 20 H 0.008588 -0.003418 0.001097 0.012281 0.088036 -0.045227 21 O 0.013607 -0.000253 0.001402 -0.000005 -0.003672 0.054453 22 O 0.004159 0.002350 0.005734 0.001395 -0.004131 -0.183735 7 8 9 10 11 12 1 C -0.062235 -0.109810 -0.037136 0.005132 0.002625 -0.005748 2 H -0.013608 -0.006006 0.008132 0.001453 0.000690 0.000039 3 H -0.001703 -0.018659 0.002580 0.000130 0.000519 -0.002259 4 H -0.007770 0.000363 -0.004261 -0.000961 0.000447 0.000258 5 C -0.083593 0.003411 0.140737 -0.002440 0.007335 -0.049452 6 C -0.043962 0.148727 -0.333322 -0.016868 0.000584 0.062730 7 H 0.932782 -0.227270 -0.121161 0.001038 -0.025641 0.032787 8 H -0.227270 0.786177 0.089352 -0.012180 0.006197 -0.086673 9 C -0.121161 0.089352 6.012790 0.388346 0.454941 -0.125920 10 H 0.001038 -0.012180 0.388346 0.401038 -0.031205 0.002221 11 H -0.025641 0.006197 0.454941 -0.031205 0.443508 -0.099866 12 C 0.032787 -0.086673 -0.125920 0.002221 -0.099866 5.713135 13 H -0.003745 0.001174 -0.021077 0.004709 -0.012446 0.412676 14 H 0.000147 0.005075 -0.047520 -0.010676 -0.004903 0.411825 15 C 0.073910 0.014809 -0.049829 -0.022172 -0.015632 0.005308 16 H 0.005686 -0.002682 0.003422 -0.004453 -0.004525 0.005000 17 H 0.008278 0.004899 0.001555 -0.002237 -0.000928 0.001416 18 H 0.003161 0.001683 0.004256 -0.000639 -0.000188 -0.001246 19 O 0.022069 -0.003079 0.054132 0.016583 -0.001659 0.009463 20 H 0.014288 -0.054889 0.016139 -0.008246 0.002316 0.011825 21 O 0.019600 -0.068053 0.036693 0.010460 0.003907 -0.065706 22 O -0.072929 -0.031461 0.015332 -0.001900 0.006959 -0.003603 13 14 15 16 17 18 1 C -0.002717 -0.001023 -0.250880 0.022648 -0.062224 -0.035961 2 H -0.000046 -0.000138 -0.051181 0.000746 -0.010899 -0.005980 3 H -0.000531 -0.000167 0.011740 0.002003 -0.001848 0.000122 4 H 0.000012 -0.000066 -0.048689 -0.000706 -0.003395 -0.013556 5 C 0.012470 -0.013108 -0.793920 -0.057412 -0.079698 -0.087652 6 C -0.014279 0.007654 -0.100343 -0.059531 -0.019034 0.001947 7 H -0.003745 0.000147 0.073910 0.005686 0.008278 0.003161 8 H 0.001174 0.005075 0.014809 -0.002682 0.004899 0.001683 9 C -0.021077 -0.047520 -0.049829 0.003422 0.001555 0.004256 10 H 0.004709 -0.010676 -0.022172 -0.004453 -0.002237 -0.000639 11 H -0.012446 -0.004903 -0.015632 -0.004525 -0.000928 -0.000188 12 C 0.412676 0.411825 0.005308 0.005000 0.001416 -0.001246 13 H 0.427283 -0.040402 -0.001065 0.000268 0.000307 -0.000204 14 H -0.040402 0.420682 0.004207 0.001138 0.000103 0.000059 15 C -0.001065 0.004207 7.150630 0.423090 0.516789 0.493611 16 H 0.000268 0.001138 0.423090 0.394254 -0.007522 -0.002789 17 H 0.000307 0.000103 0.516789 -0.007522 0.384522 0.017982 18 H -0.000204 0.000059 0.493611 -0.002789 0.017982 0.377954 19 O -0.000107 0.001188 0.010169 0.009098 -0.001418 0.023874 20 H 0.000504 0.000252 -0.028977 -0.002911 0.000377 -0.003894 21 O -0.012815 0.002231 -0.002276 -0.001721 -0.000463 0.000253 22 O 0.009085 -0.006009 -0.004398 0.000487 -0.000592 -0.000026 19 20 21 22 1 C 0.075819 0.008588 0.013607 0.004159 2 H 0.007696 -0.003418 -0.000253 0.002350 3 H 0.011069 0.001097 0.001402 0.005734 4 H -0.019451 0.012281 -0.000005 0.001395 5 C -0.666652 0.088036 -0.003672 -0.004131 6 C -0.004290 -0.045227 0.054453 -0.183735 7 H 0.022069 0.014288 0.019600 -0.072929 8 H -0.003079 -0.054889 -0.068053 -0.031461 9 C 0.054132 0.016139 0.036693 0.015332 10 H 0.016583 -0.008246 0.010460 -0.001900 11 H -0.001659 0.002316 0.003907 0.006959 12 C 0.009463 0.011825 -0.065706 -0.003603 13 H -0.000107 0.000504 -0.012815 0.009085 14 H 0.001188 0.000252 0.002231 -0.006009 15 C 0.010169 -0.028977 -0.002276 -0.004398 16 H 0.009098 -0.002911 -0.001721 0.000487 17 H -0.001418 0.000377 -0.000463 -0.000592 18 H 0.023874 -0.003894 0.000253 -0.000026 19 O 9.289852 0.100975 -0.008552 0.018244 20 H 0.100975 0.736484 -0.000001 0.010508 21 O -0.008552 -0.000001 8.688842 -0.265860 22 O 0.018244 0.010508 -0.265860 9.011668 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017894 0.000170 0.000985 0.000626 -0.007074 0.015365 2 H 0.000170 0.001567 -0.000310 0.000539 0.002521 -0.003897 3 H 0.000985 -0.000310 0.000662 -0.000230 -0.001511 0.003855 4 H 0.000626 0.000539 -0.000230 0.001000 0.001347 -0.001723 5 C -0.007074 0.002521 -0.001511 0.001347 0.035177 -0.077451 6 C 0.015365 -0.003897 0.003855 -0.001723 -0.077451 0.860341 7 H 0.004207 -0.001896 0.000783 -0.000218 -0.012633 0.083833 8 H -0.005163 0.001471 -0.001233 -0.000085 0.018327 -0.094097 9 C -0.004255 0.000210 -0.000845 0.000232 0.020901 -0.109641 10 H 0.000467 -0.000011 0.000125 0.000011 0.001565 -0.002497 11 H 0.000074 0.000030 0.000019 0.000032 0.001588 -0.010691 12 C 0.001054 -0.000151 0.000988 -0.000227 -0.006030 0.036685 13 H 0.000008 0.000026 -0.000110 -0.000005 0.000596 -0.012682 14 H -0.000139 0.000019 -0.000068 0.000000 -0.000176 -0.002182 15 C -0.005839 -0.001013 -0.000205 -0.001274 -0.010226 0.016446 16 H -0.000324 -0.000103 -0.000082 0.000031 0.000112 -0.001619 17 H 0.000072 -0.000498 0.000208 -0.000244 -0.003008 -0.004709 18 H -0.001281 -0.000075 -0.000217 -0.000215 -0.001951 0.002950 19 O 0.001491 -0.000347 0.000112 0.000118 -0.003556 0.008368 20 H 0.000097 -0.000077 0.000100 -0.000131 -0.004438 0.010950 21 O 0.001252 -0.000134 0.000236 -0.000049 -0.005151 0.031813 22 O -0.005341 0.000710 -0.001992 0.000459 0.019016 -0.140733 7 8 9 10 11 12 1 C 0.004207 -0.005163 -0.004255 0.000467 0.000074 0.001054 2 H -0.001896 0.001471 0.000210 -0.000011 0.000030 -0.000151 3 H 0.000783 -0.001233 -0.000845 0.000125 0.000019 0.000988 4 H -0.000218 -0.000085 0.000232 0.000011 0.000032 -0.000227 5 C -0.012633 0.018327 0.020901 0.001565 0.001588 -0.006030 6 C 0.083833 -0.094097 -0.109641 -0.002497 -0.010691 0.036685 7 H -0.046433 0.010834 -0.002283 -0.000122 0.002324 0.002813 8 H 0.010834 -0.089418 0.021682 0.001257 -0.001499 -0.009775 9 C -0.002283 0.021682 0.025275 -0.001845 0.018470 -0.021862 10 H -0.000122 0.001257 -0.001845 -0.002542 0.001883 -0.000557 11 H 0.002324 -0.001499 0.018470 0.001883 0.016925 -0.006711 12 C 0.002813 -0.009775 -0.021862 -0.000557 -0.006711 0.076360 13 H -0.000936 0.002835 0.006690 -0.000255 -0.000904 -0.005341 14 H -0.001001 0.000839 0.000738 0.000501 -0.001215 0.000982 15 C -0.002766 0.000027 -0.001810 0.000115 -0.000762 0.000649 16 H 0.000049 0.000168 -0.000051 0.000166 -0.000431 -0.000266 17 H 0.002095 -0.000719 0.000120 -0.000056 -0.000204 0.000254 18 H -0.000699 0.000415 -0.000397 -0.000091 0.000018 -0.000011 19 O 0.000719 -0.000583 -0.002124 0.000041 0.000002 0.001617 20 H 0.000138 0.000285 -0.000187 -0.000123 0.000030 0.000475 21 O 0.002893 -0.004330 -0.008630 -0.000746 0.000751 -0.018327 22 O -0.021880 0.000313 0.031491 0.000520 0.001127 -0.012071 13 14 15 16 17 18 1 C 0.000008 -0.000139 -0.005839 -0.000324 0.000072 -0.001281 2 H 0.000026 0.000019 -0.001013 -0.000103 -0.000498 -0.000075 3 H -0.000110 -0.000068 -0.000205 -0.000082 0.000208 -0.000217 4 H -0.000005 0.000000 -0.001274 0.000031 -0.000244 -0.000215 5 C 0.000596 -0.000176 -0.010226 0.000112 -0.003008 -0.001951 6 C -0.012682 -0.002182 0.016446 -0.001619 -0.004709 0.002950 7 H -0.000936 -0.001001 -0.002766 0.000049 0.002095 -0.000699 8 H 0.002835 0.000839 0.000027 0.000168 -0.000719 0.000415 9 C 0.006690 0.000738 -0.001810 -0.000051 0.000120 -0.000397 10 H -0.000255 0.000501 0.000115 0.000166 -0.000056 -0.000091 11 H -0.000904 -0.001215 -0.000762 -0.000431 -0.000204 0.000018 12 C -0.005341 0.000982 0.000649 -0.000266 0.000254 -0.000011 13 H 0.001610 0.001029 -0.000005 0.000048 0.000014 -0.000025 14 H 0.001029 -0.001887 0.000069 0.000028 0.000007 0.000005 15 C -0.000005 0.000069 0.040272 -0.000387 0.003255 0.005955 16 H 0.000048 0.000028 -0.000387 0.000489 0.001267 -0.000816 17 H 0.000014 0.000007 0.003255 0.001267 0.002428 -0.001213 18 H -0.000025 0.000005 0.005955 -0.000816 -0.001213 0.007268 19 O 0.000044 -0.000074 -0.003069 -0.000077 0.000311 -0.001454 20 H -0.000158 -0.000167 -0.000109 -0.000051 0.000122 0.000034 21 O -0.000805 -0.000064 -0.000640 -0.000119 -0.000008 -0.000035 22 O 0.005128 0.000896 0.000561 0.000418 -0.000070 -0.000001 19 20 21 22 1 C 0.001491 0.000097 0.001252 -0.005341 2 H -0.000347 -0.000077 -0.000134 0.000710 3 H 0.000112 0.000100 0.000236 -0.001992 4 H 0.000118 -0.000131 -0.000049 0.000459 5 C -0.003556 -0.004438 -0.005151 0.019016 6 C 0.008368 0.010950 0.031813 -0.140733 7 H 0.000719 0.000138 0.002893 -0.021880 8 H -0.000583 0.000285 -0.004330 0.000313 9 C -0.002124 -0.000187 -0.008630 0.031491 10 H 0.000041 -0.000123 -0.000746 0.000520 11 H 0.000002 0.000030 0.000751 0.001127 12 C 0.001617 0.000475 -0.018327 -0.012071 13 H 0.000044 -0.000158 -0.000805 0.005128 14 H -0.000074 -0.000167 -0.000064 0.000896 15 C -0.003069 -0.000109 -0.000640 0.000561 16 H -0.000077 -0.000051 -0.000119 0.000418 17 H 0.000311 0.000122 -0.000008 -0.000070 18 H -0.001454 0.000034 -0.000035 -0.000001 19 O 0.006064 0.001288 0.001176 -0.005540 20 H 0.001288 -0.002078 0.001614 -0.004786 21 O 0.001176 0.001614 0.107951 -0.039962 22 O -0.005540 -0.004786 -0.039962 0.562025 Mulliken charges and spin densities: 1 2 1 C -1.676427 0.014345 2 H 0.263518 -0.001250 3 H 0.270356 0.001270 4 H 0.243799 -0.000006 5 C 2.489542 -0.032055 6 C -0.751684 0.608683 7 H 0.549872 0.019821 8 H 0.558895 -0.148448 9 C -0.488182 -0.028121 10 H 0.282868 -0.002193 11 H 0.266964 0.020857 12 C -0.228210 0.040547 13 H 0.240946 -0.003197 14 H 0.269451 -0.001861 15 C -1.334902 0.039245 16 H 0.276410 -0.001552 17 H 0.254031 -0.000579 18 H 0.227234 0.008165 19 O -0.945024 0.004528 20 H 0.143892 0.002827 21 O -0.402073 0.068689 22 O -0.511277 0.390286 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.898754 0.014360 5 C 2.489542 -0.032055 6 C -0.201812 0.628503 9 C 0.061650 -0.009458 12 C 0.282187 0.035489 15 C -0.577226 0.045278 19 O -0.801132 0.007356 21 O -0.402073 0.068689 22 O 0.047618 0.241838 APT charges: 1 1 C -0.014100 2 H -0.004286 3 H -0.002458 4 H -0.009068 5 C 0.418618 6 C 0.241666 7 H -0.034350 8 H -0.172117 9 C -0.116176 10 H 0.018385 11 H 0.016808 12 C 0.441789 13 H -0.034949 14 H 0.001050 15 C -0.004047 16 H -0.001300 17 H 0.005362 18 H -0.020033 19 O -0.602900 20 H 0.244571 21 O -0.404017 22 O 0.031552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029912 5 C 0.418618 6 C 0.207315 9 C -0.080983 12 C 0.407890 15 C -0.020018 19 O -0.358329 21 O -0.404017 22 O -0.140565 Electronic spatial extent (au): = 1353.0769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7010 Y= 2.2081 Z= -2.0096 Tot= 3.0668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9691 YY= -55.9446 ZZ= -57.7930 XY= 5.9314 XZ= 1.6971 YZ= -1.1317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0669 YY= 0.9577 ZZ= -0.8908 XY= 5.9314 XZ= 1.6971 YZ= -1.1317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3914 YYY= -1.9624 ZZZ= -0.7501 XYY= 1.7889 XXY= 11.4427 XXZ= -2.3178 XZZ= 7.1858 YZZ= -2.1653 YYZ= 4.8973 XYZ= -0.0473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1096.8696 YYYY= -416.5496 ZZZZ= -221.3383 XXXY= 22.1274 XXXZ= -9.4329 YYYX= 1.6507 YYYZ= -4.2424 ZZZX= 9.6793 ZZZY= -6.6151 XXYY= -260.0662 XXZZ= -227.5160 YYZZ= -102.1632 XXYZ= 2.0912 YYXZ= 0.5420 ZZXY= -1.4163 N-N= 5.123239486304D+02 E-N=-2.104873904984D+03 KE= 4.592872534022D+02 Exact polarizability: 114.722 -2.907 91.580 4.306 0.157 78.768 Approx polarizability: 106.306 -4.669 101.462 6.461 0.151 93.680 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00587 6.60288 2.35607 2.20249 2 H(1) -0.00010 -0.43285 -0.15445 -0.14438 3 H(1) -0.00024 -1.07515 -0.38364 -0.35863 4 H(1) -0.00023 -1.01127 -0.36085 -0.33732 5 C(13) -0.01213 -13.63109 -4.86391 -4.54684 6 C(13) 0.06521 73.31064 26.15906 24.45380 7 H(1) -0.00413 -18.43863 -6.57936 -6.15047 8 H(1) -0.02126 -95.03009 -33.90910 -31.69863 9 C(13) -0.00053 -0.59873 -0.21364 -0.19971 10 H(1) 0.00060 2.68911 0.95954 0.89699 11 H(1) 0.01417 63.34227 22.60210 21.12871 12 C(13) 0.00477 5.36674 1.91499 1.79015 13 H(1) 0.00027 1.21721 0.43433 0.40602 14 H(1) -0.00034 -1.50883 -0.53839 -0.50329 15 C(13) 0.02441 27.44511 9.79310 9.15470 16 H(1) -0.00046 -2.05204 -0.73222 -0.68449 17 H(1) 0.00000 0.02047 0.00730 0.00683 18 H(1) 0.00340 15.21448 5.42890 5.07500 19 O(17) 0.00569 -3.44627 -1.22972 -1.14955 20 H(1) 0.00000 0.00891 0.00318 0.00297 21 O(17) 0.02051 -12.43607 -4.43750 -4.14823 22 O(17) 0.03968 -24.05569 -8.58367 -8.02411 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.008336 -0.001174 -0.007162 2 Atom 0.004337 -0.001645 -0.002693 3 Atom 0.002302 0.003627 -0.005929 4 Atom 0.003224 -0.000869 -0.002355 5 Atom 0.011031 -0.010878 -0.000152 6 Atom -0.041839 0.366332 -0.324494 7 Atom -0.028850 -0.015432 0.044282 8 Atom 0.063694 0.033256 -0.096950 9 Atom -0.007746 0.031114 -0.023369 10 Atom -0.005656 0.003720 0.001936 11 Atom -0.004989 0.007473 -0.002483 12 Atom 0.032078 0.000536 -0.032613 13 Atom 0.003159 -0.000908 -0.002251 14 Atom 0.001198 0.003052 -0.004251 15 Atom 0.016049 0.003182 -0.019231 16 Atom 0.000250 0.003132 -0.003383 17 Atom 0.004653 -0.002923 -0.001730 18 Atom 0.003604 -0.001671 -0.001933 19 Atom -0.002795 -0.013596 0.016391 20 Atom -0.001773 -0.005086 0.006859 21 Atom 0.395498 -0.149131 -0.246367 22 Atom 1.008677 -0.139529 -0.869148 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010881 0.002814 0.002266 2 Atom 0.003761 0.003397 0.001611 3 Atom 0.006066 -0.000461 -0.000656 4 Atom 0.002584 -0.001355 -0.000602 5 Atom -0.009331 -0.019389 0.005933 6 Atom -0.460938 0.067140 -0.101964 7 Atom -0.019022 0.010554 0.000421 8 Atom -0.154648 0.053841 -0.040136 9 Atom -0.017635 0.003467 0.002271 10 Atom 0.000237 0.001626 0.007190 11 Atom 0.004818 -0.001125 -0.002682 12 Atom -0.032487 0.018906 -0.009166 13 Atom 0.004429 -0.004669 -0.003730 14 Atom 0.005304 0.003907 0.003330 15 Atom -0.032100 -0.011178 0.009230 16 Atom -0.003442 -0.002683 0.004440 17 Atom -0.005231 0.002988 -0.002669 18 Atom -0.000086 -0.003947 -0.000946 19 Atom 0.002041 -0.014214 -0.007410 20 Atom -0.000125 -0.006001 -0.004460 21 Atom -0.211432 -0.018782 -0.029111 22 Atom -1.219772 0.236325 -0.145154 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -1.135 -0.405 -0.379 -0.4414 0.7910 -0.4237 1 C(13) Bbb -0.0076 -1.014 -0.362 -0.338 -0.3513 0.2821 0.8927 Bcc 0.0160 2.149 0.767 0.717 0.8257 0.5429 0.1533 Baa -0.0041 -2.175 -0.776 -0.725 -0.3270 -0.1158 0.9379 2 H(1) Bbb -0.0035 -1.845 -0.658 -0.615 -0.4218 0.9060 -0.0352 Bcc 0.0075 4.020 1.434 1.341 0.8457 0.4071 0.3451 Baa -0.0060 -3.187 -1.137 -1.063 0.0104 0.0617 0.9980 3 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 0.7455 -0.6656 0.0334 Bcc 0.0091 4.860 1.734 1.621 0.6664 0.7437 -0.0529 Baa -0.0027 -1.423 -0.508 -0.475 0.2197 0.0107 0.9755 4 H(1) Bbb -0.0021 -1.128 -0.403 -0.376 -0.4168 0.9051 0.0839 Bcc 0.0048 2.551 0.910 0.851 0.8820 0.4250 -0.2033 Baa -0.0153 -2.049 -0.731 -0.684 0.6192 0.5165 0.5914 5 C(13) Bbb -0.0134 -1.801 -0.643 -0.601 -0.1381 0.8131 -0.5655 Bcc 0.0287 3.850 1.374 1.284 0.7730 -0.2685 -0.5748 Baa -0.3420 -45.894 -16.376 -15.309 0.8303 0.5071 -0.2311 6 C(13) Bbb -0.3392 -45.512 -16.240 -15.181 0.1312 0.2253 0.9654 Bcc 0.6812 91.406 32.616 30.490 -0.5416 0.8320 -0.1205 Baa -0.0432 -23.058 -8.228 -7.691 0.8202 0.5630 -0.1016 7 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 -0.5522 0.8255 0.1168 Bcc 0.0459 24.471 8.732 8.163 0.1497 -0.0397 0.9879 Baa -0.1157 -61.708 -22.019 -20.584 -0.5154 -0.3211 0.7945 8 H(1) Bbb -0.1024 -54.639 -19.496 -18.225 0.4529 0.6851 0.5706 Bcc 0.2181 116.347 41.515 38.809 0.7275 -0.6539 0.2077 Baa -0.0250 -3.349 -1.195 -1.117 -0.3339 -0.1428 0.9317 9 C(13) Bbb -0.0130 -1.741 -0.621 -0.581 0.8715 0.3299 0.3629 Bcc 0.0379 5.091 1.816 1.698 -0.3592 0.9332 0.0143 Baa -0.0063 -3.382 -1.207 -1.128 0.8733 0.2696 -0.4058 10 H(1) Bbb -0.0038 -2.046 -0.730 -0.682 0.4807 -0.6124 0.6276 Bcc 0.0102 5.428 1.937 1.811 0.0793 0.7432 0.6644 Baa -0.0066 -3.546 -1.265 -1.183 0.9481 -0.3132 0.0545 11 H(1) Bbb -0.0032 -1.685 -0.601 -0.562 0.0218 0.2353 0.9717 Bcc 0.0098 5.231 1.866 1.745 0.3172 0.9201 -0.2299 Baa -0.0377 -5.064 -1.807 -1.689 -0.2547 0.0154 0.9669 12 C(13) Bbb -0.0195 -2.622 -0.936 -0.875 0.4978 0.8593 0.1174 Bcc 0.0573 7.686 2.743 2.564 0.8290 -0.5113 0.2265 Baa -0.0055 -2.951 -1.053 -0.984 0.2091 0.4849 0.8492 13 H(1) Bbb -0.0036 -1.913 -0.682 -0.638 -0.6469 0.7198 -0.2517 Bcc 0.0091 4.863 1.735 1.622 0.7333 0.4968 -0.4642 Baa -0.0063 -3.381 -1.206 -1.128 -0.4058 -0.0933 0.9092 14 H(1) Bbb -0.0031 -1.633 -0.583 -0.545 -0.6709 0.7059 -0.2271 Bcc 0.0094 5.013 1.789 1.672 0.6206 0.7022 0.3490 Baa -0.0231 -3.103 -1.107 -1.035 0.6182 0.7820 -0.0790 15 C(13) Bbb -0.0225 -3.015 -1.076 -1.006 0.2195 -0.0753 0.9727 Bcc 0.0456 6.118 2.183 2.041 0.7547 -0.6187 -0.2182 Baa -0.0058 -3.090 -1.103 -1.031 0.1866 -0.3790 0.9064 16 H(1) Bbb -0.0020 -1.083 -0.386 -0.361 0.8488 0.5268 0.0455 Bcc 0.0078 4.173 1.489 1.392 -0.4947 0.7608 0.4200 Baa -0.0059 -3.165 -1.129 -1.056 0.3480 0.8834 0.3137 17 H(1) Bbb -0.0028 -1.511 -0.539 -0.504 -0.4483 -0.1370 0.8833 Bcc 0.0088 4.676 1.669 1.560 0.8233 -0.4481 0.3484 Baa -0.0043 -2.285 -0.815 -0.762 0.4268 0.3203 0.8457 18 H(1) Bbb -0.0014 -0.743 -0.265 -0.248 -0.1908 0.9460 -0.2620 Bcc 0.0057 3.028 1.080 1.010 0.8840 0.0495 -0.4648 Baa -0.0156 1.126 0.402 0.376 0.1826 0.9368 0.2985 19 O(17) Bbb -0.0098 0.712 0.254 0.237 0.8726 -0.2943 0.3898 Bcc 0.0254 -1.837 -0.656 -0.613 -0.4530 -0.1893 0.8712 Baa -0.0076 -4.065 -1.451 -1.356 0.4575 0.7786 0.4295 20 H(1) Bbb -0.0033 -1.755 -0.626 -0.586 0.7874 -0.5791 0.2111 Bcc 0.0109 5.820 2.077 1.941 -0.4131 -0.2416 0.8781 Baa -0.2699 19.528 6.968 6.514 0.1940 0.5375 0.8206 21 O(17) Bbb -0.1982 14.339 5.117 4.783 0.2593 0.7787 -0.5713 Bcc 0.4680 -33.867 -12.085 -11.297 0.9461 -0.3236 -0.0117 Baa -0.9145 66.175 23.613 22.073 0.5411 0.8078 -0.2340 22 O(17) Bbb -0.8969 64.896 23.157 21.647 0.0416 0.2522 0.9668 Bcc 1.8114 -131.071 -46.769 -43.720 0.8399 -0.5328 0.1029 --------------------------------------------------------------------------------- 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 ----1803.4262 -5.6824 -0.0013 0.0008 0.0010 3.8132 Low frequencies --- 8.3338 64.1225 74.2411 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.9702585 13.1845396 22.2258940 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 -- -1803.4261 64.0754 74.2384 Red. masses -- 1.1108 4.1760 4.2451 Frc consts -- 2.1285 0.0101 0.0138 IR Inten -- 810.2176 1.3408 3.4105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.06 0.07 -0.10 0.08 -0.11 2 1 0.00 0.00 0.00 0.07 -0.12 0.08 -0.22 0.23 -0.06 3 1 0.00 0.00 0.00 0.21 0.00 0.07 -0.14 0.04 -0.30 4 1 0.00 0.00 0.00 0.18 -0.11 0.12 -0.04 0.05 -0.03 5 6 0.01 -0.01 0.00 0.07 0.01 -0.01 0.03 -0.03 -0.03 6 6 -0.04 0.06 0.00 -0.01 0.10 -0.11 -0.01 -0.04 -0.08 7 1 0.06 -0.10 -0.01 -0.11 0.17 -0.10 -0.02 -0.12 -0.08 8 1 0.75 -0.61 0.22 -0.03 0.08 -0.21 0.01 -0.01 0.03 9 6 0.00 -0.01 0.00 0.02 0.07 -0.10 -0.02 0.02 -0.17 10 1 0.00 -0.01 0.00 -0.08 0.20 -0.17 -0.03 0.13 -0.21 11 1 -0.02 -0.01 -0.02 0.19 0.00 -0.18 0.01 -0.05 -0.27 12 6 0.00 0.00 0.00 -0.03 -0.04 0.16 -0.02 0.02 -0.06 13 1 0.01 0.01 0.00 0.15 -0.03 0.24 0.00 -0.12 -0.03 14 1 -0.01 0.01 0.00 -0.10 -0.12 0.31 -0.03 0.09 -0.13 15 6 0.00 0.00 0.00 -0.03 -0.07 0.03 0.10 0.04 0.18 16 1 0.00 0.00 0.00 -0.07 -0.01 -0.05 0.17 -0.04 0.26 17 1 0.00 0.00 0.00 -0.15 -0.14 0.06 0.04 0.18 0.22 18 1 0.01 -0.01 0.00 0.05 -0.12 0.13 0.12 0.01 0.21 19 8 0.00 0.00 0.00 0.19 0.07 -0.03 0.12 -0.19 -0.07 20 1 0.01 0.01 0.01 0.26 0.14 -0.06 0.14 -0.19 -0.20 21 8 0.01 0.02 0.01 -0.24 -0.08 0.08 -0.06 0.11 0.11 22 8 -0.04 0.00 -0.03 -0.11 0.01 -0.10 -0.04 0.00 0.21 4 5 6 A A A Frequencies -- 139.6980 226.3717 250.9435 Red. masses -- 3.4829 1.0393 1.9107 Frc consts -- 0.0400 0.0314 0.0709 IR Inten -- 2.3659 0.4068 2.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 -0.09 -0.02 0.01 -0.02 0.07 0.01 -0.05 2 1 0.23 -0.01 -0.10 0.26 -0.09 -0.10 0.48 -0.07 -0.17 3 1 0.27 0.05 -0.07 -0.13 -0.06 0.26 -0.03 -0.04 0.28 4 1 0.16 -0.15 -0.16 -0.18 0.18 -0.21 -0.17 0.14 -0.38 5 6 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 0.06 6 6 0.00 0.14 0.04 0.00 0.00 -0.01 0.00 -0.01 0.05 7 1 0.02 0.19 0.04 0.01 0.02 -0.01 -0.06 -0.09 0.06 8 1 -0.09 0.11 0.05 0.00 0.00 0.00 0.00 -0.02 0.02 9 6 0.07 0.06 0.07 -0.01 -0.01 0.02 0.06 0.03 -0.14 10 1 0.20 -0.04 0.14 0.00 -0.04 0.03 0.06 0.27 -0.21 11 1 0.06 0.12 0.16 -0.02 0.02 0.05 0.11 -0.10 -0.33 12 6 0.04 -0.06 -0.16 0.00 0.00 0.00 0.04 -0.02 -0.01 13 1 -0.16 -0.19 -0.24 -0.02 0.01 -0.01 0.11 -0.06 0.03 14 1 0.23 -0.08 -0.34 0.00 0.01 -0.01 0.01 -0.01 0.02 15 6 -0.12 -0.08 0.03 0.00 0.00 0.01 -0.01 0.00 0.06 16 1 -0.22 -0.04 0.08 0.13 0.13 -0.41 -0.06 -0.04 0.20 17 1 -0.11 -0.06 0.03 -0.39 -0.30 0.07 0.09 0.10 0.05 18 1 -0.11 -0.20 -0.01 0.23 0.15 0.41 -0.07 -0.07 -0.05 19 8 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.12 -0.03 0.08 20 1 0.01 0.02 -0.01 0.06 0.03 -0.03 -0.10 0.00 0.12 21 8 0.03 0.00 -0.04 0.01 0.00 0.00 -0.05 0.00 0.01 22 8 -0.20 -0.04 0.16 0.00 0.00 0.01 0.03 0.01 -0.05 7 8 9 A A A Frequencies -- 261.8250 298.2434 351.9776 Red. masses -- 1.6944 2.0303 2.9854 Frc consts -- 0.0684 0.1064 0.2179 IR Inten -- 0.6198 1.8200 1.0690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.04 0.09 -0.03 -0.01 0.15 0.00 -0.13 2 1 0.36 -0.22 -0.07 -0.19 0.11 0.08 0.22 0.11 -0.13 3 1 -0.10 -0.11 0.42 0.24 0.06 -0.32 0.29 0.10 -0.21 4 1 -0.17 0.18 -0.19 0.27 -0.27 0.18 0.14 -0.24 -0.24 5 6 0.04 -0.03 0.00 0.03 -0.03 0.05 -0.01 0.03 -0.02 6 6 0.00 0.01 -0.01 0.01 0.00 0.06 -0.02 -0.11 -0.02 7 1 -0.02 0.08 -0.01 -0.04 0.01 0.07 0.04 -0.18 -0.03 8 1 -0.02 0.01 -0.05 -0.02 0.00 -0.02 0.02 -0.14 0.03 9 6 -0.06 0.01 0.07 -0.01 0.05 -0.01 -0.13 -0.09 0.03 10 1 -0.05 -0.12 0.11 0.03 0.08 -0.01 -0.16 -0.21 0.05 11 1 -0.12 0.08 0.17 -0.03 0.02 -0.04 -0.20 -0.04 0.10 12 6 -0.07 0.02 -0.03 -0.03 0.01 -0.04 -0.13 -0.01 -0.02 13 1 -0.13 0.02 -0.05 -0.06 -0.04 -0.05 -0.16 0.00 -0.03 14 1 -0.02 0.01 -0.06 0.02 -0.01 -0.07 -0.13 0.03 -0.05 15 6 0.14 0.04 -0.05 0.15 0.05 -0.06 0.03 0.07 0.13 16 1 0.15 -0.06 0.16 0.32 0.11 -0.38 0.12 -0.02 0.20 17 1 0.40 0.20 -0.10 -0.01 -0.18 -0.06 -0.08 0.22 0.20 18 1 -0.03 0.08 -0.28 0.23 0.31 0.16 0.09 0.03 0.21 19 8 0.06 -0.04 0.00 -0.10 -0.08 0.08 0.01 0.18 0.00 20 1 0.01 -0.08 -0.02 -0.04 -0.01 0.12 0.03 0.21 0.10 21 8 -0.06 0.02 -0.02 -0.09 0.02 -0.01 -0.03 0.00 0.00 22 8 -0.07 0.00 0.01 -0.04 0.00 -0.03 0.08 -0.08 0.00 10 11 12 A A A Frequencies -- 374.1295 394.1005 408.2315 Red. masses -- 1.8310 2.4234 1.3914 Frc consts -- 0.1510 0.2218 0.1366 IR Inten -- 26.2543 9.8934 91.2013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.05 -0.01 -0.04 0.07 0.00 -0.07 0.03 2 1 -0.02 0.26 -0.04 -0.08 -0.21 0.06 -0.05 -0.22 0.02 3 1 -0.18 -0.01 -0.14 0.03 -0.01 0.15 0.06 -0.01 0.13 4 1 -0.11 0.14 -0.11 0.04 0.01 0.16 0.05 -0.07 0.10 5 6 0.04 -0.02 0.05 -0.01 0.02 -0.06 -0.04 0.00 -0.05 6 6 0.02 -0.02 0.07 0.03 0.04 -0.04 -0.01 0.02 -0.02 7 1 0.01 0.00 0.07 0.05 0.13 -0.04 0.00 0.04 -0.02 8 1 0.03 -0.06 -0.03 0.09 -0.03 -0.09 0.00 0.03 -0.03 9 6 0.00 0.01 0.05 0.06 -0.02 0.05 0.02 -0.01 0.00 10 1 0.07 -0.02 0.08 0.16 -0.22 0.14 0.02 -0.02 0.01 11 1 -0.06 0.02 0.07 -0.01 0.10 0.21 0.03 0.01 0.03 12 6 -0.02 -0.03 -0.07 0.04 -0.07 -0.10 0.03 0.00 0.01 13 1 -0.13 -0.18 -0.09 -0.11 -0.36 -0.13 0.04 -0.01 0.01 14 1 0.10 -0.02 -0.20 0.20 -0.02 -0.33 0.02 0.00 0.01 15 6 -0.03 -0.07 -0.07 -0.02 0.02 0.06 0.01 0.06 0.04 16 1 -0.16 0.00 -0.07 0.01 -0.02 0.11 0.10 -0.03 0.13 17 1 0.07 -0.17 -0.12 -0.11 0.12 0.11 -0.01 0.19 0.08 18 1 -0.08 -0.12 -0.17 0.04 -0.04 0.12 0.02 0.06 0.05 19 8 0.06 0.00 0.06 -0.05 0.01 -0.06 -0.09 -0.04 -0.05 20 1 0.53 0.47 0.02 -0.37 -0.30 -0.02 0.61 0.65 -0.08 21 8 -0.10 0.03 0.04 -0.14 0.05 0.11 0.02 0.00 0.01 22 8 0.07 -0.02 -0.03 0.13 0.04 -0.05 0.00 0.01 0.01 13 14 15 A A A Frequencies -- 470.6376 500.2367 537.1108 Red. masses -- 3.1623 3.7716 2.5645 Frc consts -- 0.4127 0.5561 0.4359 IR Inten -- 9.3847 2.1391 7.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.07 -0.01 0.05 0.07 0.09 0.14 0.07 2 1 -0.16 0.09 -0.04 -0.14 -0.11 0.08 0.05 0.08 0.08 3 1 -0.31 -0.23 -0.18 -0.09 -0.02 0.16 0.08 0.14 0.11 4 1 -0.15 0.10 -0.05 0.05 0.24 0.24 0.11 0.18 0.13 5 6 0.08 -0.14 -0.05 0.09 0.03 -0.09 0.08 0.08 0.01 6 6 0.07 -0.01 -0.05 0.17 0.03 0.05 0.07 -0.09 -0.09 7 1 0.04 0.07 -0.04 0.32 -0.07 0.02 0.02 -0.12 -0.09 8 1 -0.01 0.04 -0.08 0.09 -0.11 0.02 0.00 -0.11 -0.06 9 6 0.07 0.00 0.02 -0.05 0.23 0.03 0.03 -0.14 -0.03 10 1 0.07 -0.13 0.06 -0.13 0.41 -0.05 0.01 -0.49 0.08 11 1 -0.02 0.08 0.12 0.03 0.10 -0.15 -0.20 0.07 0.25 12 6 0.08 0.05 0.00 -0.12 0.06 0.01 0.06 0.09 -0.01 13 1 0.16 0.11 0.03 -0.21 0.16 -0.05 0.31 0.24 0.08 14 1 0.04 0.00 0.10 0.00 -0.09 0.04 -0.14 0.05 0.24 15 6 0.13 -0.16 0.08 0.00 -0.05 0.04 -0.04 -0.01 0.00 16 1 0.21 -0.26 0.18 -0.10 -0.04 0.13 -0.24 0.09 0.01 17 1 0.02 0.01 0.15 -0.14 0.03 0.10 -0.08 -0.09 -0.01 18 1 0.21 -0.23 0.17 0.11 -0.27 0.10 -0.01 -0.20 -0.03 19 8 -0.09 0.17 0.03 -0.09 -0.02 -0.07 -0.07 -0.08 0.03 20 1 -0.12 0.17 0.35 -0.06 0.02 0.01 0.04 0.03 0.01 21 8 -0.03 0.03 -0.03 -0.04 -0.03 -0.09 -0.08 0.06 -0.05 22 8 -0.11 0.05 0.00 0.08 -0.24 0.04 -0.05 -0.02 0.02 16 17 18 A A A Frequencies -- 559.5831 617.2260 776.9693 Red. masses -- 2.5799 2.8574 2.3401 Frc consts -- 0.4760 0.6414 0.8323 IR Inten -- 2.9030 0.9290 2.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.06 -0.11 -0.05 0.05 0.09 0.03 2 1 -0.02 -0.14 -0.03 0.01 -0.04 -0.06 0.01 0.03 0.04 3 1 0.05 -0.01 0.03 0.01 -0.06 -0.09 0.06 0.10 0.08 4 1 0.00 -0.11 -0.01 -0.09 -0.24 -0.15 0.08 0.14 0.10 5 6 -0.06 0.01 -0.04 -0.10 -0.03 0.05 0.00 0.00 -0.01 6 6 0.09 -0.14 0.20 -0.05 0.05 0.00 -0.12 -0.01 0.16 7 1 0.48 -0.53 0.13 -0.25 0.34 0.03 -0.39 0.45 0.21 8 1 -0.18 -0.12 0.35 0.11 -0.10 -0.20 0.03 -0.05 -0.11 9 6 0.06 0.00 0.05 0.08 0.03 -0.01 0.01 -0.12 0.04 10 1 0.12 0.12 0.03 0.19 -0.12 0.08 0.15 0.26 -0.02 11 1 -0.10 -0.10 -0.10 -0.07 0.13 0.12 -0.03 -0.35 -0.28 12 6 0.07 0.05 -0.01 0.11 0.09 -0.02 0.01 0.01 -0.01 13 1 0.10 0.07 0.01 0.38 0.28 0.08 0.10 0.09 0.01 14 1 0.08 -0.02 0.06 -0.05 -0.03 0.29 -0.09 0.04 0.07 15 6 -0.05 0.05 0.01 -0.06 0.07 0.00 0.08 -0.09 -0.01 16 1 0.00 0.02 0.02 0.06 0.04 -0.06 0.10 -0.13 0.04 17 1 -0.07 0.10 0.02 0.03 0.06 -0.04 0.03 -0.05 0.02 18 1 -0.04 0.07 0.03 -0.13 0.26 -0.03 0.12 -0.14 0.03 19 8 0.08 0.02 -0.08 0.06 0.02 0.03 -0.02 0.03 -0.15 20 1 0.02 -0.05 -0.16 -0.02 -0.06 -0.05 -0.04 0.02 -0.14 21 8 -0.09 0.04 -0.04 -0.10 0.06 -0.07 -0.02 0.04 -0.03 22 8 -0.09 0.05 -0.05 0.09 -0.19 0.06 0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 831.8319 896.9045 910.6136 Red. masses -- 1.8678 2.2669 2.0174 Frc consts -- 0.7615 1.0744 0.9856 IR Inten -- 2.9387 1.4302 4.4341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.04 0.01 0.06 0.07 -0.01 0.05 0.06 2 1 -0.07 -0.09 -0.03 0.20 0.24 0.05 0.17 0.20 0.04 3 1 -0.07 -0.11 -0.04 0.14 0.16 -0.04 0.13 0.15 -0.03 4 1 -0.01 0.00 0.01 -0.06 -0.18 -0.13 -0.07 -0.18 -0.13 5 6 0.07 0.00 -0.02 -0.07 -0.04 0.05 -0.10 -0.02 0.04 6 6 0.09 -0.07 -0.03 0.00 -0.13 -0.08 0.03 0.03 -0.11 7 1 -0.12 0.45 0.00 -0.15 0.09 -0.06 0.36 -0.12 -0.16 8 1 0.15 -0.06 -0.30 0.11 -0.05 -0.21 -0.04 -0.05 0.05 9 6 0.05 -0.10 0.08 -0.03 0.09 0.04 0.10 -0.06 0.07 10 1 -0.09 0.28 -0.09 -0.22 0.14 -0.03 -0.05 0.16 -0.05 11 1 0.16 -0.36 -0.28 -0.24 0.00 -0.09 0.49 -0.16 -0.06 12 6 -0.05 0.03 0.03 0.15 0.12 0.04 -0.07 -0.04 0.04 13 1 -0.27 0.02 -0.07 -0.22 -0.12 -0.09 -0.21 0.09 -0.04 14 1 0.10 0.04 -0.13 0.56 0.01 -0.26 0.01 -0.09 0.02 15 6 -0.06 0.11 -0.01 0.00 -0.03 0.01 0.00 -0.08 0.04 16 1 -0.20 0.16 0.04 0.06 -0.05 -0.01 0.21 -0.14 -0.08 17 1 -0.17 0.13 0.02 0.05 -0.03 -0.01 0.22 -0.12 -0.04 18 1 0.00 -0.07 0.01 -0.05 0.08 -0.01 -0.13 0.25 -0.04 19 8 0.01 -0.01 0.07 -0.02 0.01 -0.06 -0.02 0.00 -0.01 20 1 0.00 -0.03 0.10 -0.02 0.01 -0.08 0.02 0.03 -0.06 21 8 0.00 0.04 -0.02 0.02 -0.03 0.06 -0.04 0.06 -0.09 22 8 -0.04 0.01 0.00 -0.05 -0.05 -0.04 0.03 0.02 0.04 22 23 24 A A A Frequencies -- 945.6325 963.2346 983.7373 Red. masses -- 1.5031 3.1336 2.6383 Frc consts -- 0.7919 1.7130 1.5043 IR Inten -- 0.6635 16.3622 48.8897 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.07 -0.01 -0.05 0.05 0.00 -0.08 0.04 2 1 0.05 0.43 0.13 0.11 0.24 0.05 0.11 0.26 0.06 3 1 -0.26 -0.28 -0.18 -0.07 -0.11 -0.14 -0.12 -0.19 -0.19 4 1 -0.01 0.34 0.01 -0.10 -0.10 -0.12 -0.11 -0.09 -0.14 5 6 0.02 -0.10 -0.02 0.01 -0.02 0.11 0.11 -0.03 0.12 6 6 0.00 0.00 0.01 0.11 0.00 0.05 0.03 -0.04 0.01 7 1 0.02 0.02 0.01 -0.01 0.15 0.07 -0.15 -0.03 0.04 8 1 0.01 0.02 -0.01 -0.03 0.05 -0.08 0.15 -0.03 -0.07 9 6 -0.02 0.00 0.00 0.14 -0.03 -0.08 -0.07 0.05 0.00 10 1 0.02 0.00 0.01 0.25 -0.22 0.02 -0.11 -0.03 0.01 11 1 -0.02 0.00 -0.01 0.09 0.13 0.14 -0.05 0.08 0.04 12 6 0.00 -0.02 -0.01 -0.19 0.11 -0.05 0.03 -0.13 0.03 13 1 0.05 0.00 0.01 -0.02 0.02 0.05 0.05 -0.02 0.01 14 1 -0.04 -0.02 0.04 -0.41 0.39 -0.12 0.09 -0.32 0.16 15 6 -0.11 0.03 -0.05 -0.02 0.02 0.06 0.01 0.10 0.08 16 1 0.29 -0.23 0.06 -0.06 0.11 -0.09 -0.38 0.38 -0.09 17 1 -0.16 0.40 0.04 0.17 -0.19 -0.04 0.12 -0.30 -0.04 18 1 -0.07 0.30 0.12 -0.15 0.16 -0.08 -0.10 -0.05 -0.13 19 8 0.00 -0.01 -0.01 -0.04 0.02 -0.13 -0.05 0.02 -0.15 20 1 0.00 0.00 0.05 -0.03 0.04 -0.05 -0.02 0.07 0.06 21 8 0.00 0.00 -0.01 0.08 -0.01 0.13 -0.03 0.01 -0.10 22 8 0.00 0.01 0.01 -0.06 -0.07 -0.09 0.03 0.09 0.07 25 26 27 A A A Frequencies -- 1005.8646 1030.2833 1049.0735 Red. masses -- 1.4674 1.5985 1.7917 Frc consts -- 0.8747 0.9997 1.1618 IR Inten -- 4.5856 9.3942 4.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.08 -0.02 0.03 -0.01 -0.01 -0.07 0.07 2 1 -0.24 -0.18 -0.02 -0.01 -0.08 -0.02 0.16 0.33 0.07 3 1 -0.21 -0.22 0.06 0.07 0.10 0.07 -0.07 -0.14 -0.21 4 1 0.14 0.39 0.22 0.02 -0.04 0.03 -0.15 -0.14 -0.19 5 6 0.05 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.02 0.00 6 6 -0.06 0.05 -0.02 0.13 0.04 0.00 -0.05 0.13 -0.04 7 1 0.00 -0.19 -0.03 0.41 0.39 -0.03 0.38 -0.11 -0.09 8 1 -0.16 -0.01 0.16 0.14 0.05 -0.14 -0.23 0.09 0.23 9 6 0.00 -0.05 0.02 -0.13 -0.02 0.00 -0.07 -0.09 0.05 10 1 -0.13 0.03 -0.05 0.01 0.11 0.00 -0.04 0.19 -0.03 11 1 0.03 -0.10 -0.05 -0.36 -0.17 -0.20 -0.02 -0.23 -0.16 12 6 0.05 0.07 0.02 0.04 -0.05 -0.07 0.08 0.05 -0.04 13 1 -0.14 0.00 -0.05 0.28 0.00 0.03 0.10 0.05 -0.03 14 1 0.18 0.07 -0.12 -0.19 0.02 0.10 -0.05 0.18 -0.05 15 6 -0.03 0.00 0.09 -0.03 -0.03 0.06 0.06 0.04 -0.03 16 1 0.02 0.09 -0.17 0.10 -0.02 -0.11 -0.21 0.14 0.07 17 1 0.29 -0.24 -0.07 0.21 -0.14 -0.04 -0.13 0.00 0.02 18 1 -0.24 0.31 -0.11 -0.19 0.28 -0.06 0.16 -0.29 0.00 19 8 -0.01 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.02 0.00 20 1 -0.02 0.02 0.14 0.01 0.02 0.06 0.00 0.00 0.00 21 8 -0.01 0.00 0.01 0.01 -0.02 0.03 -0.01 0.00 0.04 22 8 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.06 -0.03 28 29 30 A A A Frequencies -- 1093.7806 1119.7009 1149.8781 Red. masses -- 7.5368 2.1471 1.2716 Frc consts -- 5.3125 1.5860 0.9906 IR Inten -- 6.8509 3.4390 53.2726 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.01 -0.06 0.01 -0.04 0.04 0.01 2 1 -0.07 -0.08 -0.02 -0.03 0.05 0.02 0.09 -0.06 -0.03 3 1 -0.01 0.01 0.06 -0.11 -0.15 -0.10 0.15 0.19 0.06 4 1 0.05 0.08 0.07 -0.07 -0.03 -0.07 0.00 -0.17 -0.01 5 6 -0.01 -0.02 0.02 -0.03 0.13 0.05 0.04 -0.08 -0.02 6 6 0.02 -0.01 0.04 0.11 0.10 0.09 0.02 0.03 0.01 7 1 0.04 -0.20 0.03 0.03 0.13 0.11 -0.07 0.34 0.04 8 1 -0.14 0.29 -0.30 0.06 0.01 -0.05 -0.33 -0.22 0.56 9 6 -0.11 0.02 0.00 -0.04 -0.09 -0.13 0.00 -0.02 -0.05 10 1 -0.20 -0.10 0.00 -0.32 -0.38 -0.13 -0.06 -0.13 -0.04 11 1 0.28 0.07 0.09 -0.22 0.01 0.01 -0.11 0.03 0.01 12 6 0.07 -0.31 0.14 0.02 0.02 0.11 0.00 0.00 0.05 13 1 0.15 -0.24 0.15 -0.31 -0.13 -0.02 -0.11 -0.08 0.01 14 1 0.02 -0.13 0.04 0.29 -0.03 -0.14 0.11 -0.03 -0.03 15 6 0.00 0.01 0.00 0.01 -0.06 -0.03 -0.03 0.02 -0.01 16 1 -0.02 0.02 0.00 0.16 -0.17 0.04 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.09 0.01 -0.05 0.06 0.00 18 1 -0.01 0.00 0.00 0.07 0.02 0.08 -0.03 0.05 0.01 19 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.03 20 1 -0.01 -0.01 -0.02 0.01 -0.02 -0.45 0.01 0.03 0.45 21 8 0.14 0.46 0.06 -0.01 0.00 -0.05 0.00 0.02 -0.02 22 8 -0.13 -0.22 -0.19 0.01 0.00 0.02 0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1162.2785 1210.3319 1232.6809 Red. masses -- 1.5370 1.9174 1.4734 Frc consts -- 1.2234 1.6549 1.3191 IR Inten -- 20.3908 23.2531 0.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 -0.06 -0.02 -0.02 0.04 0.01 -0.01 2 1 -0.05 0.12 0.05 0.00 -0.17 -0.06 -0.04 0.04 0.02 3 1 -0.18 -0.24 -0.12 0.02 0.04 0.00 -0.04 -0.03 0.04 4 1 -0.02 0.15 -0.02 -0.04 -0.23 -0.07 0.06 0.15 0.07 5 6 -0.06 0.11 -0.02 0.13 0.11 0.11 -0.10 -0.06 -0.01 6 6 0.01 -0.08 -0.07 0.06 -0.01 -0.03 0.05 -0.03 0.04 7 1 -0.11 0.40 -0.05 -0.42 -0.15 0.04 0.03 0.29 0.05 8 1 -0.28 -0.33 0.48 -0.08 -0.09 0.21 0.01 -0.12 0.13 9 6 0.02 0.06 0.03 -0.07 0.01 0.07 -0.10 0.00 -0.03 10 1 0.10 0.08 0.05 -0.24 0.11 -0.02 -0.20 -0.08 -0.04 11 1 -0.17 0.01 -0.05 0.38 -0.03 0.02 0.73 0.15 0.20 12 6 -0.03 -0.04 -0.02 0.05 -0.02 -0.09 0.07 0.02 -0.02 13 1 0.09 -0.01 0.04 0.11 0.20 -0.08 0.02 0.04 -0.05 14 1 -0.02 -0.16 0.11 -0.17 0.07 0.05 -0.11 0.27 -0.10 15 6 0.03 -0.03 0.02 -0.06 -0.06 -0.04 0.04 0.03 0.01 16 1 0.02 -0.01 -0.02 0.24 -0.24 0.02 -0.12 0.10 0.02 17 1 0.08 -0.11 -0.01 0.01 0.26 0.01 -0.05 -0.10 0.01 18 1 0.01 -0.05 -0.02 -0.01 0.22 0.14 0.02 -0.12 -0.06 19 8 -0.01 0.00 0.04 -0.01 0.00 -0.04 0.01 0.01 0.01 20 1 0.02 -0.02 -0.31 -0.01 0.00 -0.07 0.01 0.00 -0.09 21 8 0.02 0.03 0.02 -0.01 -0.01 0.04 -0.02 -0.03 -0.01 22 8 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1253.9116 1282.9671 1329.8894 Red. masses -- 2.6058 1.3560 1.3384 Frc consts -- 2.4139 1.3151 1.3947 IR Inten -- 36.6440 15.5533 16.2583 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.10 0.01 0.00 0.02 -0.01 -0.02 0.00 2 1 -0.23 -0.23 -0.05 0.03 0.08 0.02 -0.01 -0.02 -0.01 3 1 -0.08 -0.03 0.26 0.03 0.03 -0.02 -0.02 -0.03 -0.02 4 1 0.20 0.16 0.23 -0.02 0.04 -0.01 -0.02 -0.03 -0.02 5 6 -0.09 -0.11 0.29 -0.04 -0.04 -0.07 0.04 0.07 0.03 6 6 0.04 0.03 -0.08 0.03 0.04 0.04 -0.07 -0.05 0.02 7 1 0.29 0.07 -0.12 -0.17 -0.07 0.06 0.40 0.24 -0.04 8 1 -0.07 0.01 0.09 0.00 0.07 0.02 0.05 0.02 -0.09 9 6 0.03 -0.01 0.02 0.05 -0.01 0.00 -0.07 -0.02 -0.07 10 1 -0.06 0.06 -0.03 -0.44 -0.15 -0.12 0.42 0.00 0.07 11 1 -0.25 -0.07 -0.07 -0.04 -0.04 -0.05 0.29 0.11 0.12 12 6 -0.02 -0.01 -0.03 -0.01 -0.02 -0.09 -0.01 0.03 0.00 13 1 0.00 0.12 -0.04 -0.15 0.58 -0.23 -0.15 0.28 -0.11 14 1 0.05 -0.21 0.11 0.12 -0.44 0.23 0.29 -0.38 0.13 15 6 0.03 0.03 -0.09 0.02 0.01 0.02 -0.02 -0.01 -0.01 16 1 -0.12 -0.04 0.25 -0.06 0.07 -0.03 0.11 -0.08 0.01 17 1 -0.30 0.15 0.05 0.00 -0.06 0.00 0.07 0.01 -0.03 18 1 0.20 -0.16 0.11 -0.03 -0.02 -0.06 0.04 -0.03 0.07 19 8 -0.01 0.02 -0.06 0.01 0.00 0.02 0.00 -0.01 -0.02 20 1 -0.01 0.00 -0.13 0.01 0.00 -0.01 0.00 0.01 0.23 21 8 0.00 0.00 0.02 0.01 0.00 0.08 0.01 0.00 0.04 22 8 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 1369.4304 1384.5575 1397.6579 Red. masses -- 1.3691 1.2473 1.5060 Frc consts -- 1.5128 1.4087 1.7333 IR Inten -- 27.7166 2.8938 4.6839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.02 0.01 0.00 -0.04 -0.02 -0.02 2 1 0.12 -0.05 -0.05 -0.06 -0.04 0.01 0.19 0.07 -0.06 3 1 0.05 0.08 0.01 -0.05 -0.05 -0.01 0.10 0.09 0.02 4 1 0.06 -0.06 0.08 -0.01 -0.03 -0.05 0.07 0.04 0.18 5 6 0.07 -0.11 -0.02 -0.02 0.01 0.01 0.11 -0.01 0.01 6 6 0.03 0.03 -0.02 0.02 -0.01 -0.02 -0.12 -0.06 0.03 7 1 -0.15 -0.09 0.01 -0.06 -0.04 -0.01 0.46 0.29 -0.04 8 1 -0.05 0.02 0.16 0.01 -0.01 0.00 -0.05 -0.05 -0.05 9 6 -0.06 -0.03 -0.02 0.00 0.03 -0.02 0.07 0.03 -0.01 10 1 0.50 0.03 0.13 0.28 -0.01 0.08 -0.38 0.00 -0.14 11 1 0.06 -0.04 -0.04 -0.21 -0.01 -0.07 -0.09 0.14 0.12 12 6 0.00 0.02 0.02 0.07 -0.09 0.06 0.02 -0.05 0.01 13 1 -0.14 0.09 -0.05 -0.44 0.51 -0.25 -0.06 0.18 -0.06 14 1 0.11 -0.12 0.05 -0.27 0.41 -0.13 -0.14 0.21 -0.10 15 6 0.01 0.00 0.03 -0.01 0.02 0.00 0.01 -0.04 0.01 16 1 -0.12 0.12 -0.09 0.09 -0.06 0.03 -0.16 0.10 -0.09 17 1 -0.10 0.08 0.07 0.03 -0.09 -0.04 -0.03 0.23 0.07 18 1 -0.13 0.14 -0.11 0.03 -0.10 0.01 -0.07 0.22 0.00 19 8 -0.03 0.04 0.04 0.01 -0.01 -0.01 -0.02 0.01 0.01 20 1 0.00 -0.03 -0.66 0.00 0.01 0.10 -0.01 -0.02 -0.30 21 8 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1408.9212 1424.0096 1474.0946 Red. masses -- 1.3762 1.2413 1.1078 Frc consts -- 1.6096 1.4831 1.4183 IR Inten -- 21.8779 7.6288 1.5097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 -0.06 -0.08 -0.04 0.00 0.00 0.00 2 1 0.04 0.37 0.02 0.24 0.40 -0.05 0.00 0.01 0.00 3 1 0.25 0.16 0.17 0.29 0.22 0.19 0.03 0.02 -0.02 4 1 0.00 0.31 0.15 0.10 0.29 0.34 -0.02 0.03 -0.01 5 6 -0.06 0.07 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 6 6 0.04 0.01 -0.01 0.01 0.00 -0.01 0.03 0.01 0.00 7 1 -0.14 -0.09 0.01 -0.05 -0.03 0.00 -0.08 -0.04 0.01 8 1 0.04 0.01 -0.01 -0.01 0.02 0.04 -0.03 -0.07 -0.04 9 6 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 -0.02 10 1 0.20 0.00 0.07 0.01 -0.01 0.01 0.00 0.66 -0.24 11 1 0.00 -0.03 -0.04 0.00 -0.02 -0.03 -0.19 0.34 0.53 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 13 1 -0.06 0.04 -0.03 0.00 -0.02 0.00 -0.11 -0.06 -0.05 14 1 0.00 0.01 0.01 -0.01 0.00 0.01 -0.06 -0.04 0.11 15 6 0.08 -0.09 -0.01 -0.06 0.07 0.00 0.00 0.01 0.00 16 1 -0.32 0.15 -0.04 0.27 -0.15 0.07 0.00 -0.03 0.06 17 1 -0.26 0.28 0.16 0.25 -0.24 -0.16 -0.03 -0.08 -0.01 18 1 -0.11 0.33 -0.10 0.14 -0.29 0.14 -0.01 0.03 -0.01 19 8 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.30 0.00 -0.01 -0.11 -0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1482.5613 1488.7933 1492.8489 Red. masses -- 1.0503 1.0941 1.0474 Frc consts -- 1.3601 1.4289 1.3753 IR Inten -- 1.7903 1.7705 2.6007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.03 2 1 0.33 -0.20 -0.11 0.06 -0.04 -0.02 -0.11 -0.23 0.02 3 1 0.00 -0.01 -0.35 -0.01 -0.01 -0.06 0.26 0.17 -0.31 4 1 0.05 0.13 0.18 0.02 0.01 0.03 -0.22 0.35 -0.19 5 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.05 0.03 -0.01 0.00 0.01 0.00 8 1 0.01 0.01 -0.01 0.03 0.03 0.00 0.01 0.03 0.04 9 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 10 1 -0.02 -0.04 0.01 -0.03 -0.12 0.03 0.03 -0.02 0.01 11 1 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.01 -0.01 -0.02 12 6 -0.01 0.00 0.00 0.06 0.04 -0.03 0.00 0.00 0.00 13 1 0.06 0.04 0.02 -0.48 -0.45 -0.19 -0.01 0.01 0.00 14 1 0.04 0.01 -0.06 -0.39 -0.09 0.56 0.00 0.01 0.00 15 6 0.03 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 16 1 0.07 -0.21 0.40 0.00 -0.01 0.02 -0.32 0.04 0.23 17 1 -0.40 -0.41 0.03 -0.03 -0.01 0.01 0.29 -0.04 -0.12 18 1 -0.16 0.21 -0.20 -0.01 0.01 -0.01 0.21 0.23 0.40 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.04 0.00 0.00 0.01 0.01 0.00 -0.06 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1505.3612 1514.2712 1586.5382 Red. masses -- 1.0840 1.0563 1.0575 Frc consts -- 1.4473 1.4270 1.5684 IR Inten -- 4.0058 6.4243 15.5250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 2 1 0.51 -0.14 -0.15 -0.04 0.27 0.03 0.01 0.02 0.00 3 1 -0.25 -0.18 -0.27 -0.22 -0.14 0.39 -0.05 -0.03 0.03 4 1 0.25 -0.09 0.38 0.15 -0.37 0.06 0.02 -0.04 0.01 5 6 -0.06 0.01 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 6 6 0.02 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.04 -0.01 7 1 -0.07 -0.05 0.00 -0.02 -0.01 0.01 -0.04 0.12 0.00 8 1 0.01 -0.01 -0.03 -0.03 -0.05 -0.04 0.47 0.69 0.51 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.05 0.04 0.00 0.01 -0.02 0.01 -0.03 0.06 -0.03 11 1 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.03 0.02 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 14 1 0.02 0.00 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.03 15 6 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 16 1 -0.17 0.14 -0.15 -0.27 -0.06 0.41 -0.01 -0.01 0.01 17 1 0.27 0.23 -0.03 0.08 -0.25 -0.10 0.00 -0.01 0.00 18 1 0.16 -0.04 0.22 0.10 0.35 0.26 0.00 0.02 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 0.01 0.13 -0.01 -0.01 -0.02 0.01 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 49 50 51 A A A Frequencies -- 3046.4355 3049.5928 3054.7908 Red. masses -- 1.0354 1.0625 1.0356 Frc consts -- 5.6619 5.8220 5.6938 IR Inten -- 15.4175 11.5296 22.5450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.14 -0.09 0.56 0.01 -0.01 0.03 0.03 -0.02 0.10 3 1 -0.38 0.48 -0.04 -0.02 0.03 0.00 -0.08 0.10 -0.01 4 1 0.40 0.09 -0.26 0.03 0.01 -0.02 0.08 0.02 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.01 0.00 0.05 0.00 0.00 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 -0.01 0.00 10 1 0.00 0.00 -0.01 -0.09 0.08 0.30 -0.01 0.01 0.05 11 1 0.00 -0.03 0.02 0.02 0.61 -0.46 0.00 0.05 -0.04 12 6 0.00 0.00 0.00 0.03 0.01 -0.02 -0.01 0.00 0.01 13 1 0.01 0.00 -0.03 -0.19 0.06 0.44 0.06 -0.02 -0.15 14 1 0.01 0.01 0.01 -0.14 -0.16 -0.15 0.04 0.04 0.04 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 16 1 0.05 0.09 0.04 -0.01 -0.02 -0.01 -0.24 -0.42 -0.20 17 1 -0.03 0.02 -0.12 0.00 0.00 0.01 0.15 -0.10 0.53 18 1 -0.09 -0.03 0.06 0.01 0.00 -0.01 0.46 0.13 -0.32 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.8905 3113.3052 3121.0635 Red. masses -- 1.0615 1.0913 1.1020 Frc consts -- 5.8445 6.2322 6.3247 IR Inten -- 46.9214 3.8334 16.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.05 -0.05 2 1 0.01 0.00 0.02 -0.03 0.02 -0.12 0.15 -0.08 0.62 3 1 -0.02 0.02 0.00 -0.09 0.11 -0.01 0.41 -0.52 0.03 4 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.04 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.01 7 1 0.00 0.00 -0.04 0.10 -0.01 0.73 -0.01 0.00 -0.08 8 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.01 0.04 0.00 -0.01 0.00 0.05 -0.01 0.00 0.03 10 1 0.08 -0.08 -0.28 0.16 -0.15 -0.52 0.08 -0.08 -0.25 11 1 0.00 -0.37 0.27 0.00 0.18 -0.13 0.00 0.12 -0.08 12 6 0.04 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 13 1 -0.29 0.09 0.67 -0.02 0.00 0.04 -0.02 0.01 0.04 14 1 -0.18 -0.20 -0.19 0.13 0.14 0.13 0.10 0.11 0.10 15 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.05 -0.08 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 17 1 0.03 -0.02 0.11 0.00 0.00 0.00 -0.02 0.01 -0.05 18 1 0.09 0.03 -0.06 0.01 0.00 -0.01 0.04 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3125.5627 3133.4513 3136.2232 Red. masses -- 1.0951 1.1031 1.1039 Frc consts -- 6.3032 6.3812 6.3973 IR Inten -- 7.3382 3.3384 11.1835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.04 0.00 -0.03 -0.01 0.00 0.01 2 1 0.05 -0.02 0.19 0.05 -0.03 0.16 -0.02 0.01 -0.05 3 1 0.14 -0.18 0.01 -0.12 0.16 -0.02 0.03 -0.04 0.00 4 1 0.06 0.02 -0.04 -0.39 -0.09 0.25 0.11 0.03 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.09 -0.01 0.63 0.00 0.00 -0.01 0.02 0.00 0.15 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.04 10 1 -0.12 0.12 0.40 0.00 0.00 0.01 -0.13 0.13 0.41 11 1 0.00 -0.22 0.15 0.00 0.00 0.00 0.00 -0.16 0.11 12 6 0.02 0.02 0.03 0.00 0.00 0.00 -0.02 -0.04 -0.06 13 1 0.06 -0.02 -0.13 0.00 0.00 0.00 -0.16 0.05 0.34 14 1 -0.25 -0.26 -0.24 0.01 0.01 0.01 0.42 0.43 0.41 15 6 0.00 0.00 0.01 -0.04 -0.04 0.06 0.00 0.00 0.02 16 1 -0.03 -0.06 -0.03 0.10 0.20 0.11 -0.05 -0.08 -0.04 17 1 -0.03 0.02 -0.09 -0.14 0.08 -0.42 -0.04 0.03 -0.13 18 1 0.04 0.01 -0.03 0.54 0.14 -0.36 0.04 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.3200 3139.8273 3853.8883 Red. masses -- 1.1023 1.1025 1.0663 Frc consts -- 6.3967 6.4036 9.3307 IR Inten -- 32.4906 35.4451 25.3450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.02 0.00 -0.03 0.00 0.00 0.00 2 1 -0.08 0.04 -0.28 0.06 -0.03 0.21 0.00 0.00 0.00 3 1 0.13 -0.17 0.02 -0.03 0.04 -0.01 0.00 0.00 0.00 4 1 0.52 0.13 -0.33 -0.26 -0.06 0.16 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 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.04 0.02 0.00 0.14 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 -0.01 -0.04 -0.04 0.04 0.13 0.00 0.00 0.00 11 1 0.00 0.02 -0.01 0.00 -0.05 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.00 -0.02 -0.03 0.01 0.06 0.00 0.00 0.00 14 1 -0.03 -0.03 -0.03 0.07 0.07 0.07 0.00 0.00 0.00 15 6 -0.05 -0.04 0.00 -0.03 -0.03 -0.07 0.00 0.00 0.00 16 1 0.23 0.42 0.20 0.26 0.48 0.22 0.00 0.00 0.00 17 1 0.00 -0.02 0.04 0.18 -0.13 0.61 0.00 0.00 0.00 18 1 0.34 0.09 -0.24 -0.08 -0.03 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 0.70 -0.08 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 673.573321666.443531897.86073 X 0.99959 0.02803 0.00589 Y -0.02809 0.99955 0.01069 Z -0.00559 -0.01085 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12859 0.05198 0.04564 Rotational constants (GHZ): 2.67935 1.08299 0.95093 1 imaginary frequencies ignored. Zero-point vibrational energy 486022.3 (Joules/Mol) 116.16212 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.19 106.81 200.99 325.70 361.05 (Kelvin) 376.71 429.11 506.42 538.29 567.02 587.35 677.14 719.73 772.78 805.11 888.05 1117.88 1196.82 1290.44 1310.17 1360.55 1385.88 1415.38 1447.21 1482.35 1509.38 1573.70 1611.00 1654.42 1672.26 1741.40 1773.55 1804.10 1845.90 1913.41 1970.30 1992.07 2010.92 2027.12 2048.83 2120.89 2133.07 2142.04 2147.87 2165.88 2178.70 2282.67 4383.14 4387.68 4395.16 4398.18 4479.35 4490.51 4496.98 4508.33 4512.32 4515.34 4517.51 5544.88 Zero-point correction= 0.185116 (Hartree/Particle) Thermal correction to Energy= 0.195127 Thermal correction to Enthalpy= 0.196072 Thermal correction to Gibbs Free Energy= 0.149586 Sum of electronic and zero-point Energies= -461.820068 Sum of electronic and thermal Energies= -461.810057 Sum of electronic and thermal Enthalpies= -461.809113 Sum of electronic and thermal Free Energies= -461.855599 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.444 38.169 97.837 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.145 Vibrational 120.667 32.207 26.745 Vibration 1 0.597 1.971 4.328 Vibration 2 0.599 1.966 4.038 Vibration 3 0.615 1.914 2.808 Vibration 4 0.650 1.801 1.908 Vibration 5 0.663 1.761 1.724 Vibration 6 0.669 1.743 1.650 Vibration 7 0.691 1.677 1.427 Vibration 8 0.729 1.571 1.157 Vibration 9 0.745 1.525 1.063 Vibration 10 0.761 1.483 0.985 Vibration 11 0.773 1.452 0.933 Vibration 12 0.828 1.315 0.736 Vibration 13 0.856 1.249 0.658 Vibration 14 0.892 1.168 0.572 Vibration 15 0.915 1.119 0.525 Vibration 16 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.156823D-68 -68.804590 -158.428422 Total V=0 0.220160D+17 16.342738 37.630544 Vib (Bot) 0.248690D-82 -82.604342 -190.203527 Vib (Bot) 1 0.322123D+01 0.508022 1.169763 Vib (Bot) 2 0.277647D+01 0.443494 1.021182 Vib (Bot) 3 0.145566D+01 0.163059 0.375457 Vib (Bot) 4 0.871438D+00 -0.059764 -0.137611 Vib (Bot) 5 0.777404D+00 -0.109354 -0.251796 Vib (Bot) 6 0.741170D+00 -0.130082 -0.299525 Vib (Bot) 7 0.638285D+00 -0.194985 -0.448970 Vib (Bot) 8 0.523506D+00 -0.281078 -0.647207 Vib (Bot) 9 0.485244D+00 -0.314040 -0.723104 Vib (Bot) 10 0.454206D+00 -0.342748 -0.789205 Vib (Bot) 11 0.433960D+00 -0.362551 -0.834804 Vib (Bot) 12 0.358203D+00 -0.445871 -1.026656 Vib (Bot) 13 0.328482D+00 -0.483489 -1.113274 Vib (Bot) 14 0.295782D+00 -0.529029 -1.218134 Vib (Bot) 15 0.277860D+00 -0.556175 -1.280639 Vib (Bot) 16 0.237625D+00 -0.624107 -1.437059 Vib (V=0) 0.349129D+03 2.542985 5.855440 Vib (V=0) 1 0.375980D+01 0.575165 1.324367 Vib (V=0) 2 0.332114D+01 0.521287 1.200307 Vib (V=0) 3 0.203913D+01 0.309446 0.712525 Vib (V=0) 4 0.150469D+01 0.177447 0.408588 Vib (V=0) 5 0.142431D+01 0.153606 0.353690 Vib (V=0) 6 0.139405D+01 0.144280 0.332216 Vib (V=0) 7 0.131081D+01 0.117539 0.270643 Vib (V=0) 8 0.122392D+01 0.087753 0.202058 Vib (V=0) 9 0.119675D+01 0.078004 0.179610 Vib (V=0) 10 0.117550D+01 0.070223 0.161695 Vib (V=0) 11 0.116206D+01 0.065228 0.150193 Vib (V=0) 12 0.111507D+01 0.047302 0.108916 Vib (V=0) 13 0.109825D+01 0.040700 0.093716 Vib (V=0) 14 0.108094D+01 0.033800 0.077827 Vib (V=0) 15 0.107202D+01 0.030203 0.069544 Vib (V=0) 16 0.105359D+01 0.022673 0.052207 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.522476D+06 5.718066 13.166334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000764 0.000000053 -0.000000087 2 1 -0.000000926 0.000001144 -0.000000957 3 1 0.000000773 0.000000146 -0.000002359 4 1 0.000000126 -0.000000911 -0.000000399 5 6 0.000004233 -0.000002352 -0.000004958 6 6 0.000012479 -0.000009836 0.000000834 7 1 0.000002303 -0.000002240 0.000000181 8 1 -0.000007086 0.000008259 0.000003860 9 6 -0.000000118 -0.000000686 0.000001627 10 1 -0.000000199 -0.000001539 0.000002598 11 1 -0.000001129 0.000001568 0.000001990 12 6 0.000000096 0.000003782 -0.000003130 13 1 -0.000000242 0.000000865 0.000000038 14 1 0.000000657 -0.000000383 0.000001019 15 6 0.000000789 0.000000644 0.000000464 16 1 -0.000000112 -0.000000424 0.000002625 17 1 -0.000000282 0.000001160 0.000001180 18 1 -0.000000179 -0.000001459 0.000000945 19 8 -0.000002913 -0.000002326 0.000002842 20 1 0.000004782 -0.000000076 -0.000001523 21 8 -0.000004368 -0.000006387 -0.000003243 22 8 -0.000007920 0.000010998 -0.000003546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012479 RMS 0.000003547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056664 RMS 0.000011665 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 --- -0.16419 0.00191 0.00245 0.00331 0.00506 Eigenvalues --- 0.00844 0.01308 0.02633 0.02976 0.03948 Eigenvalues --- 0.04411 0.04445 0.04467 0.04502 0.04592 Eigenvalues --- 0.04807 0.04855 0.06798 0.07147 0.07599 Eigenvalues --- 0.07777 0.09349 0.10047 0.10418 0.11631 Eigenvalues --- 0.12105 0.12494 0.12645 0.13932 0.14423 Eigenvalues --- 0.14912 0.16481 0.18211 0.18920 0.19417 Eigenvalues --- 0.21363 0.23745 0.26054 0.26450 0.27910 Eigenvalues --- 0.28076 0.29803 0.31238 0.33257 0.33582 Eigenvalues --- 0.33855 0.34060 0.34178 0.34263 0.34291 Eigenvalues --- 0.34454 0.34649 0.34703 0.34775 0.35185 Eigenvalues --- 0.38097 0.53473 0.56194 0.83745 1.88404 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D28 1 -0.95102 0.17059 0.08678 0.06827 -0.06727 D15 D30 D13 D32 D11 1 0.06382 -0.05645 0.05553 0.05440 0.05189 Angle between quadratic step and forces= 85.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012842 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R2 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R3 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 R4 2.88650 0.00000 0.00000 0.00000 0.00000 2.88650 R5 2.87120 0.00000 0.00000 -0.00002 -0.00002 2.87117 R6 2.88601 0.00000 0.00000 0.00000 0.00000 2.88602 R7 2.68785 0.00000 0.00000 0.00002 0.00002 2.68787 R8 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R9 2.84500 0.00000 0.00000 -0.00001 -0.00001 2.84499 R10 2.23963 0.00001 0.00000 -0.00013 -0.00013 2.23951 R11 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R12 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R13 2.91108 -0.00002 0.00000 -0.00002 -0.00002 2.91107 R14 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R15 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R16 2.66584 -0.00001 0.00000 0.00002 0.00002 2.66586 R17 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R19 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R20 1.81531 0.00000 0.00000 0.00000 0.00000 1.81531 R21 2.62939 -0.00001 0.00000 0.00000 0.00000 2.62939 A1 1.88843 0.00000 0.00000 0.00001 0.00001 1.88843 A2 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A3 1.93881 0.00000 0.00000 0.00000 0.00000 1.93881 A4 1.89321 0.00000 0.00000 0.00000 0.00000 1.89321 A5 1.92910 0.00000 0.00000 0.00000 0.00000 1.92911 A6 1.91621 0.00000 0.00000 -0.00001 -0.00001 1.91620 A7 1.92297 0.00000 0.00000 0.00002 0.00002 1.92299 A8 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A9 1.92142 0.00000 0.00000 -0.00001 -0.00001 1.92141 A10 1.92365 0.00000 0.00000 0.00001 0.00001 1.92366 A11 1.92296 0.00000 0.00000 -0.00001 -0.00001 1.92295 A12 1.84206 0.00000 0.00000 -0.00001 -0.00001 1.84206 A13 1.98699 0.00000 0.00000 0.00004 0.00004 1.98703 A14 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 A15 2.01557 0.00000 0.00000 0.00003 0.00003 2.01560 A16 1.91267 0.00002 0.00000 -0.00001 -0.00001 1.91266 A17 1.93962 0.00002 0.00000 0.00001 0.00001 1.93962 A18 1.94310 -0.00006 0.00000 -0.00003 -0.00003 1.94306 A19 1.89669 -0.00001 0.00000 0.00000 0.00000 1.89669 A20 1.88582 0.00001 0.00000 0.00000 0.00000 1.88582 A21 1.88448 0.00002 0.00000 0.00003 0.00003 1.88452 A22 1.94524 0.00000 0.00000 0.00001 0.00001 1.94526 A23 1.94175 0.00003 0.00000 0.00002 0.00002 1.94177 A24 1.90215 -0.00006 0.00000 -0.00003 -0.00003 1.90212 A25 1.91690 -0.00001 0.00000 0.00000 0.00000 1.91691 A26 1.91067 0.00002 0.00000 0.00000 0.00000 1.91067 A27 1.84419 0.00002 0.00000 -0.00001 -0.00001 1.84419 A28 1.93099 0.00000 0.00000 -0.00001 -0.00001 1.93098 A29 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A30 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A31 1.90090 0.00000 0.00000 0.00001 0.00001 1.90090 A32 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A33 1.89885 0.00000 0.00000 0.00000 0.00000 1.89884 A34 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A35 1.87678 -0.00004 0.00000 0.00000 0.00000 1.87678 A36 1.75544 -0.00002 0.00000 0.00000 0.00000 1.75545 D1 -1.04039 0.00000 0.00000 -0.00020 -0.00020 -1.04060 D2 1.09009 0.00000 0.00000 -0.00018 -0.00018 1.08991 D3 3.11846 0.00000 0.00000 -0.00019 -0.00019 3.11827 D4 1.05610 0.00000 0.00000 -0.00019 -0.00019 1.05591 D5 -3.09661 0.00000 0.00000 -0.00016 -0.00016 -3.09677 D6 -1.06824 0.00000 0.00000 -0.00018 -0.00018 -1.06841 D7 -3.13923 0.00000 0.00000 -0.00020 -0.00020 -3.13942 D8 -1.00875 0.00000 0.00000 -0.00017 -0.00017 -1.00892 D9 1.01962 0.00000 0.00000 -0.00018 -0.00018 1.01944 D10 0.87208 0.00000 0.00000 -0.00019 -0.00019 0.87189 D11 -2.94853 0.00000 0.00000 -0.00006 -0.00006 -2.94859 D12 -1.26179 0.00000 0.00000 -0.00021 -0.00021 -1.26200 D13 1.20078 0.00000 0.00000 -0.00008 -0.00008 1.20071 D14 2.99550 0.00000 0.00000 -0.00020 -0.00020 2.99530 D15 -0.82511 0.00000 0.00000 -0.00007 -0.00007 -0.82518 D16 3.12407 0.00000 0.00000 -0.00014 -0.00014 3.12394 D17 -1.05069 0.00000 0.00000 -0.00013 -0.00013 -1.05082 D18 1.04206 0.00000 0.00000 -0.00013 -0.00013 1.04193 D19 -1.02903 0.00000 0.00000 -0.00011 -0.00011 -1.02914 D20 1.07939 0.00000 0.00000 -0.00010 -0.00010 1.07929 D21 -3.11104 0.00000 0.00000 -0.00010 -0.00010 -3.11115 D22 1.04693 0.00000 0.00000 -0.00012 -0.00012 1.04681 D23 -3.12783 0.00000 0.00000 -0.00011 -0.00011 -3.12795 D24 -1.03508 0.00000 0.00000 -0.00011 -0.00011 -1.03520 D25 1.16477 0.00000 0.00000 0.00039 0.00039 1.16516 D26 -0.95957 0.00000 0.00000 0.00039 0.00039 -0.95918 D27 -3.03599 0.00000 0.00000 0.00038 0.00038 -3.03560 D28 0.12824 0.00000 0.00000 0.00017 0.00017 0.12842 D29 -1.96830 -0.00001 0.00000 0.00017 0.00017 -1.96813 D30 2.21345 0.00000 0.00000 0.00015 0.00015 2.21360 D31 2.58010 0.00001 0.00000 0.00031 0.00031 2.58042 D32 0.48356 0.00000 0.00000 0.00031 0.00031 0.48387 D33 -1.61787 0.00000 0.00000 0.00029 0.00029 -1.61758 D34 1.23664 -0.00001 0.00000 -0.00011 -0.00011 1.23653 D35 -2.90061 0.00000 0.00000 -0.00009 -0.00009 -2.90069 D36 -0.87400 0.00001 0.00000 -0.00011 -0.00011 -0.87410 D37 -2.94544 -0.00001 0.00000 -0.00014 -0.00014 -2.94558 D38 -0.79950 0.00000 0.00000 -0.00011 -0.00011 -0.79962 D39 1.22711 0.00000 0.00000 -0.00013 -0.00013 1.22698 D40 -0.89697 0.00000 0.00000 -0.00013 -0.00013 -0.89709 D41 1.24897 0.00001 0.00000 -0.00010 -0.00010 1.24887 D42 -3.00760 0.00001 0.00000 -0.00012 -0.00012 -3.00772 D43 1.23464 -0.00003 0.00000 -0.00003 -0.00003 1.23461 D44 -0.89702 -0.00001 0.00000 -0.00003 -0.00003 -0.89705 D45 -2.96035 -0.00002 0.00000 -0.00003 -0.00003 -2.96038 D46 -0.87027 -0.00001 0.00000 -0.00001 -0.00001 -0.87028 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-5.574176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5275 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5194 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5272 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4224 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5055 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1852 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0891 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5405 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4107 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0899 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9606 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3914 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6949 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0854 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.473 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5294 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7907 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1781 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.5459 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.0895 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.217 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.1776 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.5425 -DE/DX = 0.0 ! ! A13 A(5,6,7) 113.846 -DE/DX = 0.0 ! ! A14 A(5,6,9) 118.6931 -DE/DX = 0.0 ! ! A15 A(7,6,9) 115.4838 -DE/DX = 0.0 ! ! A16 A(6,9,10) 109.5878 -DE/DX = 0.0 ! ! A17 A(6,9,11) 111.1318 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.3314 -DE/DX = -0.0001 ! ! A19 A(10,9,11) 108.6725 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.0498 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.973 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.4542 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.254 -DE/DX = 0.0 ! ! A24 A(9,12,21) 108.9853 -DE/DX = -0.0001 ! ! A25 A(13,12,14) 109.8306 -DE/DX = 0.0 ! ! A26 A(13,12,21) 109.4734 -DE/DX = 0.0 ! ! A27 A(14,12,21) 105.6646 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.6375 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6509 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.4836 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.9135 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3047 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7958 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.8081 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.5316 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.5795 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.6102 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.4574 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.6744 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.5098 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -177.4225 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.2055 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.8645 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -57.7968 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 58.4202 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 49.9667 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -168.9383 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) -72.2953 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) 68.7998 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) 171.6298 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) -47.2752 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 178.9962 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -60.2003 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 59.7056 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -58.9591 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 61.8445 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -178.2496 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 59.9848 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -179.2117 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -59.3058 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) 66.7366 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) -54.9791 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -173.9491 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 7.3477 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -112.7754 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 126.8215 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 147.8291 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 27.706 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -92.6971 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 70.8543 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -166.1925 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) -50.0762 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -168.7614 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -45.8082 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 70.3081 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -51.3924 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 71.5608 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -172.3229 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) 70.7397 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) -51.3955 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) -169.6155 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 00:48:42 2018.