Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182264/Gau-14294.inp" -scrdir="/scratch/8182264/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 14299. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts25.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.55791 1.53795 0.1846 1 1.69272 2.14836 -0.716 1 0.70479 1.92996 0.73949 1 2.45423 1.63032 0.80734 6 1.35206 0.07268 -0.20872 6 0.02436 -0.16536 -1.00579 1 0.17881 -1.03015 -1.66252 1 -0.17748 0.70543 -1.63731 6 -1.20496 -0.455 -0.13918 1 -0.62838 -0.37774 1.095 6 -1.79891 -1.84572 -0.21518 1 -1.02563 -2.57814 0.03706 1 -2.63077 -1.96003 0.48678 1 -2.16592 -2.06283 -1.2289 6 2.5518 -0.45994 -0.99486 1 2.45799 -1.53808 -1.16515 1 2.61458 0.04026 -1.96789 1 3.48247 -0.2739 -0.44909 8 1.31535 -0.78093 0.96431 8 0.29498 -0.32934 1.84597 1 -2.25364 2.11847 0.63168 8 -2.27423 0.44088 -0.22965 8 -1.78576 1.81194 -0.16759 Add virtual bond connecting atoms O20 and H10 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.531 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5668 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5301 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4512 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0945 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5317 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5141 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3979 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.1912 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0998 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0959 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0948 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4221 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9756 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4568 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3023 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6309 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7774 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6957 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.6873 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.682 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.9568 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.0828 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.0194 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.4994 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.4822 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.3198 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7623 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.2043 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.8988 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.9265 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.6193 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2028 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 117.3942 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 117.1357 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 106.579 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.0207 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.2169 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.0083 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.6196 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.4261 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4773 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.8113 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.0126 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.5647 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.427 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5127 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.4436 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.4199 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 98.7675 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 110.1164 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 99.7761 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.3714 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.442 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 173.8135 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.7702 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.5835 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -66.045 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.342 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.8447 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 54.5269 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 151.4781 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 34.4884 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -88.5814 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 26.3481 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -90.6416 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 146.2886 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -85.7149 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 157.2954 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 34.2256 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 172.8962 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -67.2144 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.5387 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.9173 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 58.972 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.7251 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.7974 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.6868 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.5601 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 56.4948 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.4987 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 175.6374 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -112.1609 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 119.0306 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 7.8587 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -120.9498 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 124.7685 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -4.0401 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 56.7649 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 176.5078 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -62.6105 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -169.5836 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -49.8408 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 71.041 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -46.0613 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) -179.8521 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 56.3293 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) -119.5805 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557911 1.537947 0.184600 2 1 0 1.692723 2.148359 -0.716004 3 1 0 0.704792 1.929961 0.739493 4 1 0 2.454228 1.630323 0.807335 5 6 0 1.352056 0.072682 -0.208724 6 6 0 0.024355 -0.165362 -1.005790 7 1 0 0.178807 -1.030151 -1.662522 8 1 0 -0.177477 0.705430 -1.637311 9 6 0 -1.204960 -0.455003 -0.139182 10 1 0 -0.628377 -0.377741 1.095004 11 6 0 -1.798908 -1.845715 -0.215181 12 1 0 -1.025627 -2.578137 0.037056 13 1 0 -2.630771 -1.960034 0.486775 14 1 0 -2.165917 -2.062833 -1.228896 15 6 0 2.551802 -0.459940 -0.994863 16 1 0 2.457985 -1.538084 -1.165145 17 1 0 2.614575 0.040263 -1.967889 18 1 0 3.482474 -0.273896 -0.449085 19 8 0 1.315345 -0.780933 0.964311 20 8 0 0.294977 -0.329337 1.845970 21 1 0 -2.253639 2.118466 0.631682 22 8 0 -2.274227 0.440879 -0.229646 23 8 0 -1.785759 1.811943 -0.167592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096296 0.000000 3 H 1.090593 1.772619 0.000000 4 H 1.095316 1.780116 1.776207 0.000000 5 C 1.531039 2.163752 2.183472 2.161806 0.000000 6 C 2.582651 2.867182 2.810585 3.523661 1.566770 7 H 3.450930 3.645650 3.848194 4.284373 2.169397 8 H 2.650286 2.535448 2.815506 3.709123 2.186482 9 C 3.422008 3.937865 3.179194 4.316727 2.611823 10 H 3.046071 3.879231 2.688720 3.690194 2.413442 11 C 4.783014 5.328690 4.629865 5.587266 3.689019 12 H 4.861953 5.504207 4.879622 5.514876 3.569401 13 H 5.465550 6.084256 5.130488 6.233028 4.525325 14 H 5.369402 5.734658 5.296974 6.255508 4.239966 15 C 2.523986 2.760254 3.482968 2.761637 1.530062 16 H 3.477630 3.791730 4.327663 3.732224 2.175405 17 H 2.827155 2.619369 3.814203 3.202479 2.165564 18 H 2.718138 3.023537 3.739682 2.502385 2.171767 19 O 2.458453 3.398032 2.787878 2.671301 1.451212 20 O 2.800340 3.828365 2.548856 3.095383 2.345379 21 H 3.881340 4.170243 2.966390 4.736365 4.229959 22 O 4.007548 4.346116 3.468595 4.984816 3.644988 23 O 3.373313 3.537481 2.653220 4.354418 3.587841 6 7 8 9 10 6 C 0.000000 7 H 1.096819 0.000000 8 H 1.094456 1.771952 0.000000 9 C 1.531704 2.136860 2.155624 0.000000 10 H 2.210090 2.946376 2.973569 1.364417 0.000000 11 C 2.602487 2.582885 3.340634 1.514143 2.289471 12 H 2.830455 2.595282 3.782152 2.137971 2.473622 13 H 3.535292 3.657580 4.199416 2.165612 2.623581 14 H 2.906452 2.598498 3.432780 2.167033 3.256390 15 C 2.544579 2.530220 3.036411 3.852983 3.806289 16 H 2.798627 2.387474 3.493130 3.955102 3.997537 17 H 2.770768 2.678059 2.889167 4.263602 4.480265 18 H 3.504324 3.599801 3.970668 4.701157 4.392504 19 O 2.434519 2.872991 3.347571 2.770535 1.989397 20 O 2.869261 3.579686 3.664315 2.491271 1.191166 21 H 3.617519 4.592816 3.384590 2.883869 3.014497 22 O 2.500681 3.199131 2.539265 1.397898 2.265758 23 O 2.808705 3.764550 2.443566 2.340337 2.780000 11 12 13 14 15 11 C 0.000000 12 H 1.094545 0.000000 13 H 1.094444 1.777860 0.000000 14 H 1.099752 1.780010 1.780501 0.000000 15 C 4.632165 4.283645 5.595051 4.988077 0.000000 16 H 4.372437 3.829171 5.366779 4.654019 1.095533 17 H 5.109572 4.911913 6.127007 5.274678 1.095866 18 H 5.515281 5.086141 6.410200 5.976012 1.094823 19 O 3.496217 3.093525 4.146101 4.309595 2.338851 20 O 3.306373 3.173841 3.614773 4.303000 3.630516 21 H 4.079055 4.890774 4.098462 4.577413 5.690878 22 O 2.335519 3.277894 2.530764 2.697926 4.968661 23 O 3.657991 4.460099 3.920466 4.035440 4.965910 16 17 18 19 20 16 H 0.000000 17 H 1.777666 0.000000 18 H 1.777777 1.777276 0.000000 19 O 2.532486 3.310613 2.636517 0.000000 20 O 3.899550 4.479136 3.928166 1.422115 0.000000 21 H 6.228832 5.897135 6.308284 4.610293 3.736533 22 O 5.213951 5.204072 5.805055 3.975347 3.391493 23 O 5.497923 5.073742 5.673116 4.197744 3.601246 21 22 23 21 H 0.000000 22 O 1.885897 0.000000 23 O 0.975555 1.456801 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557911 1.537947 0.184600 2 1 0 1.692723 2.148359 -0.716004 3 1 0 0.704792 1.929961 0.739493 4 1 0 2.454228 1.630323 0.807335 5 6 0 1.352056 0.072682 -0.208724 6 6 0 0.024355 -0.165362 -1.005790 7 1 0 0.178807 -1.030151 -1.662522 8 1 0 -0.177477 0.705430 -1.637311 9 6 0 -1.204960 -0.455003 -0.139182 10 1 0 -0.628377 -0.377741 1.095004 11 6 0 -1.798908 -1.845715 -0.215181 12 1 0 -1.025627 -2.578137 0.037056 13 1 0 -2.630771 -1.960034 0.486775 14 1 0 -2.165917 -2.062833 -1.228896 15 6 0 2.551802 -0.459940 -0.994863 16 1 0 2.457985 -1.538084 -1.165145 17 1 0 2.614575 0.040263 -1.967889 18 1 0 3.482474 -0.273896 -0.449085 19 8 0 1.315345 -0.780933 0.964311 20 8 0 0.294977 -0.329337 1.845970 21 1 0 -2.253639 2.118466 0.631682 22 8 0 -2.274227 0.440879 -0.229646 23 8 0 -1.785759 1.811943 -0.167592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7559184 0.9840881 0.8738685 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.7285600375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.7128869253 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.87D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.144403366 A.U. after 19 cycles NFock= 19 Conv=0.38D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14555299D+03 **** Warning!!: The largest beta MO coefficient is 0.14931767D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.78D-01 8.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.14D-03 2.13D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.34D-04 3.39D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 5.68D-06 3.21D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-07 3.31D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.32D-09 2.81D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-11 2.53D-07. 57 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.24D-13 3.60D-08. 21 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.04D-14 6.23D-09. 14 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 7.07D-15 5.62D-09. 14 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 9.56D-15 5.06D-09. 14 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.89D-14 9.52D-09. 14 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-14 7.50D-09. 7 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 4.78D-15 3.29D-09. 7 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.16D-14 6.55D-09. 7 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 2.06D-14 8.83D-09. 6 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-14 4.65D-09. 5 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.02D-14 4.43D-09. 5 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 1.70D-14 6.00D-09. 4 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 7.98D-15 4.69D-09. 4 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 3.38D-14 8.46D-09. 4 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 2.00D-14 6.01D-09. 4 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 2.03D-14 7.15D-09. 4 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 1.75D-14 5.88D-09. 4 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-14 4.90D-09. 4 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 9.51D-15 4.05D-09. 4 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 3.13D-14 8.74D-09. 4 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 1.26D-14 7.80D-09. 4 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 1.72D-14 6.20D-09. 4 vectors produced by pass 29 Test12= 8.08D-14 1.39D-09 XBig12= 4.48D-14 1.04D-08. 4 vectors produced by pass 30 Test12= 8.08D-14 1.39D-09 XBig12= 1.87D-14 6.61D-09. 4 vectors produced by pass 31 Test12= 8.08D-14 1.39D-09 XBig12= 1.85D-14 5.81D-09. 4 vectors produced by pass 32 Test12= 8.08D-14 1.39D-09 XBig12= 2.36D-14 7.09D-09. 4 vectors produced by pass 33 Test12= 8.08D-14 1.39D-09 XBig12= 2.13D-14 6.89D-09. 4 vectors produced by pass 34 Test12= 8.08D-14 1.39D-09 XBig12= 2.99D-14 8.14D-09. 4 vectors produced by pass 35 Test12= 8.08D-14 1.39D-09 XBig12= 1.48D-14 4.74D-09. 4 vectors produced by pass 36 Test12= 8.08D-14 1.39D-09 XBig12= 1.30D-14 4.57D-09. 4 vectors produced by pass 37 Test12= 8.08D-14 1.39D-09 XBig12= 2.51D-14 6.56D-09. 3 vectors produced by pass 38 Test12= 8.08D-14 1.39D-09 XBig12= 6.51D-15 3.09D-09. 3 vectors produced by pass 39 Test12= 8.08D-14 1.39D-09 XBig12= 7.55D-15 5.13D-09. 2 vectors produced by pass 40 Test12= 8.08D-14 1.39D-09 XBig12= 3.24D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 717 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34934 -19.33276 -19.30681 -19.29473 -10.37317 Alpha occ. eigenvalues -- -10.35947 -10.30422 -10.29848 -10.28484 -10.27417 Alpha occ. eigenvalues -- -1.25144 -1.21504 -1.05212 -0.98803 -0.90077 Alpha occ. eigenvalues -- -0.85698 -0.80544 -0.79248 -0.70106 -0.67620 Alpha occ. eigenvalues -- -0.64187 -0.60817 -0.58340 -0.56022 -0.55252 Alpha occ. eigenvalues -- -0.54813 -0.52648 -0.51620 -0.49978 -0.48899 Alpha occ. eigenvalues -- -0.48130 -0.47340 -0.46138 -0.45896 -0.44080 Alpha occ. eigenvalues -- -0.43266 -0.42017 -0.41306 -0.38623 -0.34157 Alpha occ. eigenvalues -- -0.28964 Alpha virt. eigenvalues -- 0.02833 0.03109 0.03437 0.04208 0.04829 Alpha virt. eigenvalues -- 0.05301 0.05709 0.05978 0.06501 0.06814 Alpha virt. eigenvalues -- 0.07533 0.07805 0.07993 0.08663 0.09727 Alpha virt. eigenvalues -- 0.10797 0.11019 0.11468 0.11700 0.12191 Alpha virt. eigenvalues -- 0.12816 0.13195 0.13377 0.13691 0.13856 Alpha virt. eigenvalues -- 0.14307 0.14434 0.14995 0.15498 0.15560 Alpha virt. eigenvalues -- 0.16204 0.16950 0.17217 0.17379 0.17526 Alpha virt. eigenvalues -- 0.18566 0.18910 0.20046 0.20278 0.20656 Alpha virt. eigenvalues -- 0.21364 0.21734 0.22190 0.22466 0.23184 Alpha virt. eigenvalues -- 0.23517 0.23847 0.24645 0.25160 0.25361 Alpha virt. eigenvalues -- 0.25766 0.26020 0.26593 0.27092 0.27850 Alpha virt. eigenvalues -- 0.28406 0.28610 0.29352 0.29541 0.29879 Alpha virt. eigenvalues -- 0.30377 0.30790 0.31307 0.32117 0.32169 Alpha virt. eigenvalues -- 0.33050 0.33200 0.33694 0.33812 0.34081 Alpha virt. eigenvalues -- 0.35294 0.35756 0.36549 0.36581 0.36944 Alpha virt. eigenvalues -- 0.37293 0.37586 0.37802 0.38678 0.39235 Alpha virt. eigenvalues -- 0.39481 0.39969 0.40119 0.40339 0.40948 Alpha virt. eigenvalues -- 0.41248 0.41679 0.41911 0.42524 0.42711 Alpha virt. eigenvalues -- 0.42785 0.43373 0.43930 0.44678 0.44749 Alpha virt. eigenvalues -- 0.45154 0.45496 0.45672 0.46584 0.46863 Alpha virt. eigenvalues -- 0.47190 0.47518 0.48207 0.48635 0.48967 Alpha virt. eigenvalues -- 0.49499 0.50261 0.50644 0.51448 0.51753 Alpha virt. eigenvalues -- 0.51983 0.52377 0.52671 0.53758 0.54422 Alpha virt. eigenvalues -- 0.54627 0.55040 0.55584 0.55962 0.56106 Alpha virt. eigenvalues -- 0.56719 0.57473 0.57901 0.58559 0.58754 Alpha virt. eigenvalues -- 0.58993 0.60095 0.60435 0.60858 0.61144 Alpha virt. eigenvalues -- 0.62170 0.62751 0.63787 0.64095 0.64856 Alpha virt. eigenvalues -- 0.65166 0.65693 0.65774 0.66775 0.67393 Alpha virt. eigenvalues -- 0.67834 0.68028 0.70267 0.70683 0.70942 Alpha virt. eigenvalues -- 0.71552 0.72185 0.73089 0.73830 0.74541 Alpha virt. eigenvalues -- 0.75176 0.76061 0.76851 0.77319 0.78157 Alpha virt. eigenvalues -- 0.78589 0.79526 0.79699 0.80346 0.81014 Alpha virt. eigenvalues -- 0.81673 0.81884 0.82429 0.83105 0.83672 Alpha virt. eigenvalues -- 0.84342 0.84832 0.85672 0.86561 0.86964 Alpha virt. eigenvalues -- 0.87141 0.87926 0.88291 0.88746 0.89893 Alpha virt. eigenvalues -- 0.90064 0.90635 0.90928 0.91658 0.91960 Alpha virt. eigenvalues -- 0.92110 0.92704 0.93327 0.94186 0.94476 Alpha virt. eigenvalues -- 0.95068 0.95273 0.95944 0.96238 0.97256 Alpha virt. eigenvalues -- 0.97781 0.98489 0.98696 0.99439 0.99952 Alpha virt. eigenvalues -- 1.00324 1.00928 1.01603 1.02571 1.03071 Alpha virt. eigenvalues -- 1.03327 1.03920 1.04470 1.05135 1.05940 Alpha virt. eigenvalues -- 1.06877 1.07354 1.08043 1.08171 1.08530 Alpha virt. eigenvalues -- 1.09048 1.09659 1.10749 1.11050 1.11907 Alpha virt. eigenvalues -- 1.12307 1.12993 1.13279 1.13701 1.14082 Alpha virt. eigenvalues -- 1.14965 1.16181 1.16510 1.17361 1.17763 Alpha virt. eigenvalues -- 1.18146 1.19247 1.19856 1.20939 1.21518 Alpha virt. eigenvalues -- 1.22173 1.22926 1.23638 1.23916 1.24089 Alpha virt. eigenvalues -- 1.24469 1.25881 1.26662 1.27023 1.27709 Alpha virt. eigenvalues -- 1.28785 1.29544 1.30845 1.31363 1.31577 Alpha virt. eigenvalues -- 1.33568 1.33678 1.34286 1.34765 1.36014 Alpha virt. eigenvalues -- 1.36535 1.37569 1.38077 1.38745 1.39563 Alpha virt. eigenvalues -- 1.40000 1.41120 1.41570 1.42124 1.42881 Alpha virt. eigenvalues -- 1.43619 1.43913 1.44984 1.45461 1.46031 Alpha virt. eigenvalues -- 1.47113 1.47713 1.48452 1.48662 1.49312 Alpha virt. eigenvalues -- 1.50594 1.51065 1.51329 1.52054 1.52814 Alpha virt. eigenvalues -- 1.53574 1.54472 1.55504 1.55895 1.56390 Alpha virt. eigenvalues -- 1.56813 1.57180 1.57535 1.58723 1.59132 Alpha virt. eigenvalues -- 1.59688 1.60427 1.61372 1.61853 1.62369 Alpha virt. eigenvalues -- 1.62861 1.64139 1.64307 1.65233 1.65483 Alpha virt. eigenvalues -- 1.65703 1.66212 1.67034 1.67234 1.68362 Alpha virt. eigenvalues -- 1.68651 1.69212 1.69407 1.70524 1.71919 Alpha virt. eigenvalues -- 1.72300 1.73388 1.73531 1.75171 1.76095 Alpha virt. eigenvalues -- 1.76394 1.76619 1.77638 1.78621 1.78867 Alpha virt. eigenvalues -- 1.79692 1.80333 1.81004 1.81570 1.82532 Alpha virt. eigenvalues -- 1.83047 1.83442 1.84430 1.85977 1.86117 Alpha virt. eigenvalues -- 1.86200 1.87144 1.88191 1.88886 1.89382 Alpha virt. eigenvalues -- 1.90857 1.91385 1.92212 1.92341 1.94057 Alpha virt. eigenvalues -- 1.94218 1.96384 1.96938 1.97846 1.99175 Alpha virt. eigenvalues -- 1.99602 2.00079 2.00719 2.02178 2.02374 Alpha virt. eigenvalues -- 2.03328 2.04005 2.05261 2.05781 2.07053 Alpha virt. eigenvalues -- 2.08341 2.09505 2.10628 2.11466 2.12147 Alpha virt. eigenvalues -- 2.12585 2.14236 2.14631 2.15599 2.15948 Alpha virt. eigenvalues -- 2.16579 2.17738 2.18225 2.19382 2.20075 Alpha virt. eigenvalues -- 2.21345 2.22145 2.23340 2.23899 2.25706 Alpha virt. eigenvalues -- 2.26213 2.26843 2.28920 2.29322 2.30337 Alpha virt. eigenvalues -- 2.31425 2.31736 2.33878 2.34830 2.35201 Alpha virt. eigenvalues -- 2.36355 2.37141 2.38851 2.39541 2.40925 Alpha virt. eigenvalues -- 2.42697 2.43443 2.44682 2.45687 2.46257 Alpha virt. eigenvalues -- 2.47440 2.47682 2.50254 2.51210 2.53053 Alpha virt. eigenvalues -- 2.54572 2.56477 2.58182 2.59440 2.61220 Alpha virt. eigenvalues -- 2.61637 2.63254 2.66041 2.67236 2.67788 Alpha virt. eigenvalues -- 2.70017 2.72727 2.74782 2.74963 2.76266 Alpha virt. eigenvalues -- 2.77968 2.78511 2.80598 2.82433 2.83254 Alpha virt. eigenvalues -- 2.85312 2.86211 2.88103 2.89133 2.90534 Alpha virt. eigenvalues -- 2.91909 2.94774 2.96577 2.98494 2.99482 Alpha virt. eigenvalues -- 3.01740 3.03070 3.04659 3.05405 3.07490 Alpha virt. eigenvalues -- 3.08923 3.10074 3.13762 3.15417 3.16906 Alpha virt. eigenvalues -- 3.19746 3.20944 3.21743 3.23341 3.25106 Alpha virt. eigenvalues -- 3.26126 3.27192 3.28249 3.31322 3.32099 Alpha virt. eigenvalues -- 3.32969 3.34551 3.35414 3.36887 3.39441 Alpha virt. eigenvalues -- 3.40891 3.41624 3.41944 3.43833 3.44128 Alpha virt. eigenvalues -- 3.45008 3.46060 3.48714 3.49227 3.50953 Alpha virt. eigenvalues -- 3.52396 3.53187 3.53412 3.54416 3.55713 Alpha virt. eigenvalues -- 3.56375 3.57314 3.58436 3.59032 3.59737 Alpha virt. eigenvalues -- 3.60580 3.61966 3.63243 3.63624 3.64359 Alpha virt. eigenvalues -- 3.66146 3.67040 3.67739 3.68639 3.69101 Alpha virt. eigenvalues -- 3.69976 3.71688 3.73019 3.73577 3.74436 Alpha virt. eigenvalues -- 3.74829 3.77394 3.77403 3.79052 3.80119 Alpha virt. eigenvalues -- 3.80716 3.81343 3.82459 3.84615 3.85231 Alpha virt. eigenvalues -- 3.86342 3.87667 3.89809 3.90419 3.92051 Alpha virt. eigenvalues -- 3.93271 3.93881 3.94429 3.95196 3.96691 Alpha virt. eigenvalues -- 3.97070 3.97828 3.99431 4.00172 4.01630 Alpha virt. eigenvalues -- 4.02694 4.04843 4.05435 4.06007 4.08359 Alpha virt. eigenvalues -- 4.09346 4.10576 4.11604 4.12103 4.12667 Alpha virt. eigenvalues -- 4.13512 4.15951 4.16729 4.17143 4.17378 Alpha virt. eigenvalues -- 4.19077 4.21321 4.21651 4.23186 4.25340 Alpha virt. eigenvalues -- 4.26499 4.28053 4.28870 4.29241 4.30773 Alpha virt. eigenvalues -- 4.31933 4.32762 4.33988 4.34892 4.36508 Alpha virt. eigenvalues -- 4.37378 4.40332 4.41983 4.43339 4.44667 Alpha virt. eigenvalues -- 4.47031 4.47400 4.48820 4.50333 4.51177 Alpha virt. eigenvalues -- 4.53010 4.54026 4.55993 4.57120 4.57801 Alpha virt. eigenvalues -- 4.59294 4.59930 4.60373 4.62260 4.62963 Alpha virt. eigenvalues -- 4.63772 4.65118 4.65898 4.66284 4.67521 Alpha virt. eigenvalues -- 4.69643 4.70705 4.72331 4.73348 4.76294 Alpha virt. eigenvalues -- 4.77003 4.79316 4.80049 4.81676 4.83106 Alpha virt. eigenvalues -- 4.84276 4.84745 4.87237 4.88751 4.90416 Alpha virt. eigenvalues -- 4.90729 4.91948 4.94743 4.95697 4.97142 Alpha virt. eigenvalues -- 4.97824 5.00228 5.01107 5.02221 5.02895 Alpha virt. eigenvalues -- 5.04960 5.05563 5.06056 5.09082 5.10334 Alpha virt. eigenvalues -- 5.12320 5.13162 5.14033 5.15748 5.16567 Alpha virt. eigenvalues -- 5.18377 5.20640 5.21305 5.22794 5.23980 Alpha virt. eigenvalues -- 5.24815 5.26731 5.26932 5.28723 5.29692 Alpha virt. eigenvalues -- 5.30103 5.32743 5.34890 5.35477 5.37091 Alpha virt. eigenvalues -- 5.37963 5.39023 5.42535 5.43976 5.46286 Alpha virt. eigenvalues -- 5.48308 5.48596 5.50778 5.51755 5.52679 Alpha virt. eigenvalues -- 5.56658 5.57845 5.60145 5.63913 5.67576 Alpha virt. eigenvalues -- 5.68604 5.71979 5.77049 5.79314 5.80697 Alpha virt. eigenvalues -- 5.82894 5.83054 5.84966 5.87441 5.90093 Alpha virt. eigenvalues -- 5.92039 5.93462 5.95634 5.97853 6.03157 Alpha virt. eigenvalues -- 6.04852 6.06735 6.09143 6.12141 6.13336 Alpha virt. eigenvalues -- 6.20077 6.26887 6.28959 6.31337 6.38587 Alpha virt. eigenvalues -- 6.39456 6.42367 6.44052 6.51270 6.54267 Alpha virt. eigenvalues -- 6.56058 6.58444 6.59669 6.61263 6.62612 Alpha virt. eigenvalues -- 6.63669 6.65887 6.66772 6.70526 6.71548 Alpha virt. eigenvalues -- 6.75218 6.76276 6.78860 6.79855 6.82519 Alpha virt. eigenvalues -- 6.84826 6.85046 6.89661 6.91206 6.96420 Alpha virt. eigenvalues -- 6.97769 6.98843 7.01346 7.03925 7.04960 Alpha virt. eigenvalues -- 7.07565 7.09580 7.13761 7.14584 7.16175 Alpha virt. eigenvalues -- 7.18575 7.20450 7.26152 7.30465 7.39782 Alpha virt. eigenvalues -- 7.46129 7.48163 7.54833 7.58295 7.61245 Alpha virt. eigenvalues -- 7.70127 7.83813 7.84329 8.00107 8.03749 Alpha virt. eigenvalues -- 8.17226 8.37275 8.46884 14.43866 15.01323 Alpha virt. eigenvalues -- 15.65530 15.69880 17.37756 17.65740 17.97792 Alpha virt. eigenvalues -- 18.34737 19.04788 19.66827 Beta occ. eigenvalues -- -19.34647 -19.33265 -19.30547 -19.28484 -10.36568 Beta occ. eigenvalues -- -10.35920 -10.30393 -10.29864 -10.28488 -10.27413 Beta occ. eigenvalues -- -1.24684 -1.20362 -1.04687 -0.97320 -0.89250 Beta occ. eigenvalues -- -0.85121 -0.80340 -0.79219 -0.68767 -0.66751 Beta occ. eigenvalues -- -0.63423 -0.60165 -0.57329 -0.55527 -0.54752 Beta occ. eigenvalues -- -0.54364 -0.51897 -0.50758 -0.49091 -0.48520 Beta occ. eigenvalues -- -0.47802 -0.46864 -0.45718 -0.45463 -0.42989 Beta occ. eigenvalues -- -0.42341 -0.41684 -0.40453 -0.36847 -0.32608 Beta virt. eigenvalues -- -0.03428 0.03032 0.03283 0.03567 0.04414 Beta virt. eigenvalues -- 0.04903 0.05453 0.05861 0.06175 0.06700 Beta virt. eigenvalues -- 0.07039 0.07585 0.08000 0.08155 0.08819 Beta virt. eigenvalues -- 0.09936 0.11002 0.11169 0.11553 0.11869 Beta virt. eigenvalues -- 0.12374 0.12903 0.13384 0.13608 0.13853 Beta virt. eigenvalues -- 0.13997 0.14436 0.14636 0.15126 0.15637 Beta virt. eigenvalues -- 0.15742 0.16322 0.17056 0.17359 0.17547 Beta virt. eigenvalues -- 0.17636 0.18704 0.19053 0.20287 0.20489 Beta virt. eigenvalues -- 0.20808 0.21530 0.22045 0.22416 0.22879 Beta virt. eigenvalues -- 0.23299 0.23679 0.24018 0.24915 0.25323 Beta virt. eigenvalues -- 0.25588 0.25968 0.26210 0.26712 0.27245 Beta virt. eigenvalues -- 0.27999 0.28521 0.28705 0.29492 0.29689 Beta virt. eigenvalues -- 0.30048 0.30565 0.30976 0.31467 0.32248 Beta virt. eigenvalues -- 0.32558 0.33261 0.33387 0.33867 0.34007 Beta virt. eigenvalues -- 0.34174 0.35367 0.35854 0.36650 0.36865 Beta virt. eigenvalues -- 0.37087 0.37456 0.37682 0.38043 0.38774 Beta virt. eigenvalues -- 0.39436 0.39639 0.40240 0.40328 0.40610 Beta virt. eigenvalues -- 0.41075 0.41433 0.41815 0.42105 0.42782 Beta virt. eigenvalues -- 0.42837 0.43028 0.43598 0.44028 0.44820 Beta virt. eigenvalues -- 0.44898 0.45291 0.45692 0.45853 0.46669 Beta virt. eigenvalues -- 0.46979 0.47455 0.47619 0.48373 0.48752 Beta virt. eigenvalues -- 0.49064 0.49631 0.50384 0.50747 0.51526 Beta virt. eigenvalues -- 0.51816 0.52420 0.52551 0.52770 0.53953 Beta virt. eigenvalues -- 0.54542 0.54732 0.55112 0.55678 0.56098 Beta virt. eigenvalues -- 0.56326 0.56914 0.57740 0.57998 0.58659 Beta virt. eigenvalues -- 0.58925 0.59227 0.60180 0.60534 0.60934 Beta virt. eigenvalues -- 0.61250 0.62232 0.62909 0.63896 0.64171 Beta virt. eigenvalues -- 0.64985 0.65273 0.65736 0.65927 0.66915 Beta virt. eigenvalues -- 0.67457 0.67926 0.68124 0.70356 0.70753 Beta virt. eigenvalues -- 0.71002 0.71667 0.72300 0.73180 0.73863 Beta virt. eigenvalues -- 0.74623 0.75350 0.76144 0.76974 0.77389 Beta virt. eigenvalues -- 0.78214 0.78660 0.79615 0.79798 0.80394 Beta virt. eigenvalues -- 0.81102 0.81715 0.82003 0.82608 0.83164 Beta virt. eigenvalues -- 0.83752 0.84426 0.84934 0.85765 0.86690 Beta virt. eigenvalues -- 0.87065 0.87225 0.88071 0.88374 0.88845 Beta virt. eigenvalues -- 0.89989 0.90128 0.90702 0.91055 0.91730 Beta virt. eigenvalues -- 0.92046 0.92166 0.92764 0.93389 0.94270 Beta virt. eigenvalues -- 0.94553 0.95172 0.95337 0.96046 0.96305 Beta virt. eigenvalues -- 0.97397 0.97931 0.98575 0.98810 0.99593 Beta virt. eigenvalues -- 1.00066 1.00398 1.00975 1.01781 1.02644 Beta virt. eigenvalues -- 1.03148 1.03564 1.04033 1.04509 1.05220 Beta virt. eigenvalues -- 1.05999 1.07042 1.07424 1.08185 1.08238 Beta virt. eigenvalues -- 1.08598 1.09121 1.09767 1.10873 1.11155 Beta virt. eigenvalues -- 1.12009 1.12394 1.13056 1.13354 1.13795 Beta virt. eigenvalues -- 1.14171 1.15054 1.16212 1.16618 1.17438 Beta virt. eigenvalues -- 1.17827 1.18233 1.19313 1.19909 1.21008 Beta virt. eigenvalues -- 1.21597 1.22267 1.23060 1.23706 1.23986 Beta virt. eigenvalues -- 1.24182 1.24542 1.25927 1.26716 1.27181 Beta virt. eigenvalues -- 1.27778 1.28878 1.29589 1.30942 1.31398 Beta virt. eigenvalues -- 1.31703 1.33614 1.33793 1.34449 1.34811 Beta virt. eigenvalues -- 1.36045 1.36646 1.37648 1.38180 1.38894 Beta virt. eigenvalues -- 1.39627 1.40102 1.41249 1.41688 1.42206 Beta virt. eigenvalues -- 1.42972 1.43712 1.44005 1.45121 1.45563 Beta virt. eigenvalues -- 1.46111 1.47219 1.47803 1.48511 1.48709 Beta virt. eigenvalues -- 1.49439 1.50723 1.51154 1.51375 1.52213 Beta virt. eigenvalues -- 1.52923 1.53744 1.54564 1.55573 1.55984 Beta virt. eigenvalues -- 1.56461 1.56913 1.57315 1.57621 1.58833 Beta virt. eigenvalues -- 1.59394 1.59760 1.60527 1.61616 1.61933 Beta virt. eigenvalues -- 1.62475 1.62965 1.64225 1.64456 1.65349 Beta virt. eigenvalues -- 1.65583 1.65785 1.66286 1.67071 1.67364 Beta virt. eigenvalues -- 1.68469 1.68754 1.69338 1.69757 1.70595 Beta virt. eigenvalues -- 1.72061 1.72474 1.73606 1.73748 1.75263 Beta virt. eigenvalues -- 1.76248 1.76507 1.76743 1.77803 1.78737 Beta virt. eigenvalues -- 1.79064 1.79799 1.80405 1.81171 1.81788 Beta virt. eigenvalues -- 1.82875 1.83193 1.83553 1.84577 1.86072 Beta virt. eigenvalues -- 1.86206 1.86338 1.87292 1.88330 1.88998 Beta virt. eigenvalues -- 1.89487 1.91001 1.91534 1.92356 1.92529 Beta virt. eigenvalues -- 1.94278 1.94405 1.96517 1.97162 1.97943 Beta virt. eigenvalues -- 1.99291 1.99740 2.00156 2.00891 2.02354 Beta virt. eigenvalues -- 2.02489 2.03471 2.04076 2.05406 2.05880 Beta virt. eigenvalues -- 2.07274 2.08470 2.09653 2.10757 2.11535 Beta virt. eigenvalues -- 2.12228 2.12633 2.14359 2.14732 2.15715 Beta virt. eigenvalues -- 2.16110 2.16667 2.17871 2.18344 2.19479 Beta virt. eigenvalues -- 2.20199 2.21492 2.22258 2.23530 2.24068 Beta virt. eigenvalues -- 2.25822 2.26440 2.27045 2.29120 2.29469 Beta virt. eigenvalues -- 2.30560 2.31689 2.32015 2.34107 2.34961 Beta virt. eigenvalues -- 2.35473 2.36560 2.37349 2.39111 2.39710 Beta virt. eigenvalues -- 2.41164 2.42875 2.43703 2.44880 2.45970 Beta virt. eigenvalues -- 2.46464 2.47582 2.47885 2.50485 2.51442 Beta virt. eigenvalues -- 2.53403 2.54780 2.56738 2.58546 2.59672 Beta virt. eigenvalues -- 2.61545 2.61956 2.63397 2.66466 2.67558 Beta virt. eigenvalues -- 2.67997 2.70500 2.72934 2.74941 2.75141 Beta virt. eigenvalues -- 2.76454 2.78223 2.78723 2.80849 2.82934 Beta virt. eigenvalues -- 2.83487 2.85539 2.86491 2.88385 2.89338 Beta virt. eigenvalues -- 2.90846 2.92281 2.95057 2.96819 2.98846 Beta virt. eigenvalues -- 2.99819 3.01972 3.03424 3.04922 3.05794 Beta virt. eigenvalues -- 3.07620 3.09370 3.10371 3.13905 3.15684 Beta virt. eigenvalues -- 3.17152 3.19941 3.21183 3.21982 3.23609 Beta virt. eigenvalues -- 3.25412 3.26346 3.27464 3.28514 3.31528 Beta virt. eigenvalues -- 3.32429 3.33356 3.34761 3.35777 3.37056 Beta virt. eigenvalues -- 3.39767 3.41207 3.41798 3.42109 3.44063 Beta virt. eigenvalues -- 3.44300 3.45316 3.46230 3.48996 3.49387 Beta virt. eigenvalues -- 3.51231 3.52553 3.53306 3.53680 3.54634 Beta virt. eigenvalues -- 3.55863 3.56528 3.57643 3.58650 3.59505 Beta virt. eigenvalues -- 3.60061 3.60709 3.62102 3.63479 3.63749 Beta virt. eigenvalues -- 3.64566 3.66399 3.67244 3.68042 3.68817 Beta virt. eigenvalues -- 3.69462 3.70245 3.71833 3.73269 3.73780 Beta virt. eigenvalues -- 3.74607 3.74967 3.77566 3.77618 3.79261 Beta virt. eigenvalues -- 3.80311 3.80882 3.81699 3.82580 3.84764 Beta virt. eigenvalues -- 3.85447 3.86657 3.87978 3.90048 3.90760 Beta virt. eigenvalues -- 3.92340 3.93372 3.94055 3.94695 3.95460 Beta virt. eigenvalues -- 3.97299 3.97378 3.98125 3.99603 4.00461 Beta virt. eigenvalues -- 4.01797 4.03394 4.05186 4.05655 4.06276 Beta virt. eigenvalues -- 4.08509 4.09606 4.10671 4.11939 4.12302 Beta virt. eigenvalues -- 4.12935 4.13797 4.16179 4.17094 4.17585 Beta virt. eigenvalues -- 4.17888 4.19228 4.21455 4.21847 4.23364 Beta virt. eigenvalues -- 4.25770 4.26665 4.28292 4.29021 4.29520 Beta virt. eigenvalues -- 4.30963 4.32443 4.33088 4.34222 4.35085 Beta virt. eigenvalues -- 4.36780 4.37724 4.40478 4.42119 4.43537 Beta virt. eigenvalues -- 4.44787 4.47210 4.47672 4.48966 4.50486 Beta virt. eigenvalues -- 4.51534 4.53186 4.54180 4.56202 4.57279 Beta virt. eigenvalues -- 4.58014 4.59415 4.60094 4.60648 4.62534 Beta virt. eigenvalues -- 4.63092 4.63987 4.65323 4.66121 4.66481 Beta virt. eigenvalues -- 4.67627 4.69841 4.70977 4.72509 4.73541 Beta virt. eigenvalues -- 4.76574 4.77116 4.79482 4.80278 4.81894 Beta virt. eigenvalues -- 4.83435 4.84580 4.85130 4.87555 4.88918 Beta virt. eigenvalues -- 4.90735 4.91018 4.92177 4.94988 4.95844 Beta virt. eigenvalues -- 4.97299 4.98023 5.00373 5.01317 5.02422 Beta virt. eigenvalues -- 5.03026 5.05145 5.05781 5.06279 5.09176 Beta virt. eigenvalues -- 5.10498 5.12588 5.13271 5.14523 5.15943 Beta virt. eigenvalues -- 5.16733 5.18590 5.20763 5.21475 5.22983 Beta virt. eigenvalues -- 5.24087 5.24968 5.26923 5.27206 5.28796 Beta virt. eigenvalues -- 5.29973 5.30246 5.32943 5.35008 5.35722 Beta virt. eigenvalues -- 5.37236 5.38197 5.39135 5.42683 5.44122 Beta virt. eigenvalues -- 5.46426 5.48479 5.48724 5.50955 5.51896 Beta virt. eigenvalues -- 5.52808 5.56779 5.57983 5.60575 5.64660 Beta virt. eigenvalues -- 5.67828 5.68809 5.72315 5.77505 5.79729 Beta virt. eigenvalues -- 5.81048 5.83067 5.83560 5.85144 5.87579 Beta virt. eigenvalues -- 5.90254 5.92168 5.93633 5.95686 5.98022 Beta virt. eigenvalues -- 6.03244 6.05104 6.06894 6.09305 6.12331 Beta virt. eigenvalues -- 6.13506 6.20340 6.27130 6.29294 6.31987 Beta virt. eigenvalues -- 6.38952 6.40025 6.43182 6.44232 6.51995 Beta virt. eigenvalues -- 6.54502 6.56213 6.58647 6.59755 6.61516 Beta virt. eigenvalues -- 6.63168 6.63903 6.66875 6.67128 6.70996 Beta virt. eigenvalues -- 6.72112 6.76018 6.76839 6.79127 6.80297 Beta virt. eigenvalues -- 6.82863 6.85172 6.85423 6.90174 6.92228 Beta virt. eigenvalues -- 6.96802 6.98281 6.99143 7.01736 7.04378 Beta virt. eigenvalues -- 7.05986 7.08669 7.09789 7.14528 7.15388 Beta virt. eigenvalues -- 7.17316 7.19445 7.20856 7.28354 7.31110 Beta virt. eigenvalues -- 7.40881 7.47077 7.49129 7.56051 7.58965 Beta virt. eigenvalues -- 7.62628 7.70579 7.84449 7.85123 8.02003 Beta virt. eigenvalues -- 8.05314 8.17381 8.37483 8.47346 14.45121 Beta virt. eigenvalues -- 15.01607 15.65690 15.70124 17.38104 17.66012 Beta virt. eigenvalues -- 17.97808 18.35004 19.04963 19.67026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.792887 0.391239 0.422590 0.480803 -0.469510 -0.004837 2 H 0.391239 0.378204 -0.011581 0.006195 0.043147 -0.015779 3 H 0.422590 -0.011581 0.384204 -0.019006 -0.133734 -0.044196 4 H 0.480803 0.006195 -0.019006 0.391254 -0.055976 0.019144 5 C -0.469510 0.043147 -0.133734 -0.055976 6.389086 -0.421396 6 C -0.004837 -0.015779 -0.044196 0.019144 -0.421396 6.940412 7 H 0.078378 0.010621 0.000396 0.003506 -0.076981 0.429933 8 H -0.102433 -0.030745 -0.002528 0.000694 0.167510 0.212214 9 C -0.019178 0.014342 0.004725 -0.005791 0.182288 -0.480590 10 H -0.035762 -0.002730 -0.005815 -0.001799 -0.015358 -0.084864 11 C 0.002983 0.002433 0.000600 0.000345 -0.068800 -0.020939 12 H -0.004694 -0.000039 0.000338 -0.000007 0.004171 0.011958 13 H 0.002477 0.000229 -0.000366 0.000112 -0.011352 0.016807 14 H 0.000631 0.000109 -0.000141 -0.000005 -0.012463 -0.035609 15 C -0.167428 -0.035731 0.026512 -0.044896 -0.890209 0.053521 16 H 0.008627 0.000970 0.001020 -0.002880 -0.084383 -0.063047 17 H -0.007291 -0.001892 0.000402 -0.000857 -0.059726 -0.005630 18 H -0.036902 -0.004914 0.002898 -0.013134 -0.072398 0.007049 19 O 0.116922 -0.005279 0.015214 -0.004491 -0.551730 0.065294 20 O -0.069513 -0.003348 -0.001772 -0.007212 -0.039968 0.107926 21 H -0.002888 -0.001148 -0.002869 0.000721 0.004409 -0.004174 22 O -0.012406 -0.002069 -0.004725 -0.000446 0.011007 0.142601 23 O 0.033943 0.009810 -0.009728 0.001778 -0.026613 0.036953 7 8 9 10 11 12 1 C 0.078378 -0.102433 -0.019178 -0.035762 0.002983 -0.004694 2 H 0.010621 -0.030745 0.014342 -0.002730 0.002433 -0.000039 3 H 0.000396 -0.002528 0.004725 -0.005815 0.000600 0.000338 4 H 0.003506 0.000694 -0.005791 -0.001799 0.000345 -0.000007 5 C -0.076981 0.167510 0.182288 -0.015358 -0.068800 0.004171 6 C 0.429933 0.212214 -0.480590 -0.084864 -0.020939 0.011958 7 H 0.813852 -0.204473 -0.200731 -0.013610 -0.007446 -0.007552 8 H -0.204473 0.729883 -0.043065 0.000470 -0.021460 0.007932 9 C -0.200731 -0.043065 6.871489 0.219165 -0.472623 -0.077366 10 H -0.013610 0.000470 0.219165 0.618270 -0.183823 -0.029805 11 C -0.007446 -0.021460 -0.472623 -0.183823 6.627679 0.408627 12 H -0.007552 0.007932 -0.077366 -0.029805 0.408627 0.395052 13 H 0.001494 -0.002154 -0.083216 -0.042864 0.482767 -0.007477 14 H -0.002518 -0.015158 0.003159 0.006301 0.398312 -0.032316 15 C -0.128308 0.053495 -0.073134 0.029802 -0.010432 -0.003799 16 H -0.026384 -0.003500 0.015109 0.003434 -0.005533 -0.002944 17 H -0.014819 -0.000042 0.008036 0.003028 0.001536 -0.000046 18 H -0.002198 0.005922 -0.001430 -0.000703 0.000185 0.000505 19 O 0.011497 -0.013394 0.051554 0.038080 -0.001537 0.013108 20 O -0.000672 -0.003615 -0.313830 0.006802 0.009102 0.010456 21 H -0.001035 0.013711 0.019696 -0.002346 -0.003545 0.000042 22 O 0.019368 0.034305 -0.631589 0.097377 0.010044 -0.000677 23 O 0.025444 -0.101639 -0.082218 -0.011549 0.008393 0.003806 13 14 15 16 17 18 1 C 0.002477 0.000631 -0.167428 0.008627 -0.007291 -0.036902 2 H 0.000229 0.000109 -0.035731 0.000970 -0.001892 -0.004914 3 H -0.000366 -0.000141 0.026512 0.001020 0.000402 0.002898 4 H 0.000112 -0.000005 -0.044896 -0.002880 -0.000857 -0.013134 5 C -0.011352 -0.012463 -0.890209 -0.084383 -0.059726 -0.072398 6 C 0.016807 -0.035609 0.053521 -0.063047 -0.005630 0.007049 7 H 0.001494 -0.002518 -0.128308 -0.026384 -0.014819 -0.002198 8 H -0.002154 -0.015158 0.053495 -0.003500 -0.000042 0.005922 9 C -0.083216 0.003159 -0.073134 0.015109 0.008036 -0.001430 10 H -0.042864 0.006301 0.029802 0.003434 0.003028 -0.000703 11 C 0.482767 0.398312 -0.010432 -0.005533 0.001536 0.000185 12 H -0.007477 -0.032316 -0.003799 -0.002944 -0.000046 0.000505 13 H 0.409387 0.009816 -0.000857 -0.000188 -0.000055 -0.000030 14 H 0.009816 0.398286 0.003178 0.000365 0.000151 0.000079 15 C -0.000857 0.003178 7.283705 0.437462 0.431362 0.470068 16 H -0.000188 0.000365 0.437462 0.406719 -0.002976 -0.011592 17 H -0.000055 0.000151 0.431362 -0.002976 0.379528 -0.014996 18 H -0.000030 0.000079 0.470068 -0.011592 -0.014996 0.412931 19 O -0.003024 0.003177 0.031563 0.020027 -0.002735 0.012192 20 O -0.005930 0.000275 0.020180 -0.001618 0.002849 -0.001374 21 H 0.000450 -0.000696 -0.000576 -0.000003 -0.000213 0.000045 22 O 0.011039 0.012186 0.008813 -0.000198 0.000282 -0.000225 23 O -0.002417 -0.004765 -0.009167 -0.000441 -0.000409 -0.000371 19 20 21 22 23 1 C 0.116922 -0.069513 -0.002888 -0.012406 0.033943 2 H -0.005279 -0.003348 -0.001148 -0.002069 0.009810 3 H 0.015214 -0.001772 -0.002869 -0.004725 -0.009728 4 H -0.004491 -0.007212 0.000721 -0.000446 0.001778 5 C -0.551730 -0.039968 0.004409 0.011007 -0.026613 6 C 0.065294 0.107926 -0.004174 0.142601 0.036953 7 H 0.011497 -0.000672 -0.001035 0.019368 0.025444 8 H -0.013394 -0.003615 0.013711 0.034305 -0.101639 9 C 0.051554 -0.313830 0.019696 -0.631589 -0.082218 10 H 0.038080 0.006802 -0.002346 0.097377 -0.011549 11 C -0.001537 0.009102 -0.003545 0.010044 0.008393 12 H 0.013108 0.010456 0.000042 -0.000677 0.003806 13 H -0.003024 -0.005930 0.000450 0.011039 -0.002417 14 H 0.003177 0.000275 -0.000696 0.012186 -0.004765 15 C 0.031563 0.020180 -0.000576 0.008813 -0.009167 16 H 0.020027 -0.001618 -0.000003 -0.000198 -0.000441 17 H -0.002735 0.002849 -0.000213 0.000282 -0.000409 18 H 0.012192 -0.001374 0.000045 -0.000225 -0.000371 19 O 9.036147 -0.219024 0.001237 0.005724 0.006639 20 O -0.219024 9.089053 -0.004926 0.043638 -0.007350 21 H 0.001237 -0.004926 0.660790 0.022292 0.153158 22 O 0.005724 0.043638 0.022292 8.964769 -0.149714 23 O 0.006639 -0.007350 0.153158 -0.149714 8.391099 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005142 0.000939 0.001326 -0.001565 -0.018250 0.024604 2 H 0.000939 -0.001256 0.000490 0.000116 -0.001872 0.001207 3 H 0.001326 0.000490 0.001831 -0.000558 -0.002893 -0.001520 4 H -0.001565 0.000116 -0.000558 0.000461 0.001687 -0.000200 5 C -0.018250 -0.001872 -0.002893 0.001687 0.086376 -0.053913 6 C 0.024604 0.001207 -0.001520 -0.000200 -0.053913 0.083282 7 H 0.000006 -0.000421 0.000221 0.000036 -0.006089 0.006641 8 H -0.001109 0.000090 -0.000030 0.000238 0.008913 -0.026594 9 C -0.024524 -0.001877 0.002676 0.000986 0.055843 -0.127645 10 H -0.002326 0.000454 -0.000411 -0.000070 -0.001809 -0.002656 11 C 0.000128 -0.000097 0.000090 -0.000211 0.002101 0.007454 12 H -0.000127 0.000002 -0.000043 -0.000007 0.000496 -0.000751 13 H -0.000024 -0.000002 0.000040 -0.000036 -0.000538 0.001091 14 H -0.000078 -0.000020 0.000010 0.000007 0.001277 -0.001564 15 C 0.003226 0.001436 -0.000216 -0.000142 -0.019629 0.015444 16 H 0.000259 0.000084 0.000137 -0.000171 -0.005720 0.003188 17 H -0.000523 -0.000257 -0.000015 0.000015 0.005115 -0.002441 18 H 0.000542 0.000295 -0.000076 0.000094 -0.001572 0.001258 19 O -0.005040 -0.000194 0.001029 -0.001644 -0.001527 -0.021417 20 O 0.014604 0.000511 -0.001925 0.001398 -0.007552 0.061698 21 H -0.000399 -0.000042 0.000163 0.000010 0.000573 -0.002196 22 O 0.000945 -0.000012 -0.000053 -0.000012 -0.000615 0.005235 23 O 0.001032 0.000127 -0.000544 -0.000045 -0.002118 0.007578 7 8 9 10 11 12 1 C 0.000006 -0.001109 -0.024524 -0.002326 0.000128 -0.000127 2 H -0.000421 0.000090 -0.001877 0.000454 -0.000097 0.000002 3 H 0.000221 -0.000030 0.002676 -0.000411 0.000090 -0.000043 4 H 0.000036 0.000238 0.000986 -0.000070 -0.000211 -0.000007 5 C -0.006089 0.008913 0.055843 -0.001809 0.002101 0.000496 6 C 0.006641 -0.026594 -0.127645 -0.002656 0.007454 -0.000751 7 H 0.007386 0.004173 0.003485 -0.001175 -0.003393 -0.001106 8 H 0.004173 0.011065 0.019963 0.000361 0.002577 0.000245 9 C 0.003485 0.019963 0.841068 0.047835 -0.022114 0.005039 10 H -0.001175 0.000361 0.047835 -0.077555 0.007452 0.002097 11 C -0.003393 0.002577 -0.022114 0.007452 -0.015838 -0.004665 12 H -0.001106 0.000245 0.005039 0.002097 -0.004665 -0.001037 13 H -0.000412 -0.000284 -0.013098 0.002029 0.001724 0.001117 14 H 0.001082 0.001095 0.000074 -0.001527 0.005388 0.002230 15 C -0.002793 -0.004202 -0.015941 -0.001954 0.000520 -0.000078 16 H -0.000208 -0.000262 -0.003658 -0.000250 0.000434 0.000004 17 H -0.000426 0.000619 0.000115 0.000004 0.000042 0.000047 18 H 0.000310 -0.000448 -0.000286 -0.000177 0.000005 -0.000026 19 O 0.000608 0.002419 0.049078 0.008311 -0.006893 -0.000950 20 O 0.002663 -0.005608 -0.185653 -0.063125 0.011570 -0.000008 21 H -0.000051 0.000291 0.006433 -0.000114 -0.000183 0.000049 22 O 0.000057 -0.000317 -0.063104 -0.006457 0.005587 -0.000544 23 O -0.000524 -0.004402 -0.017155 0.002914 0.000174 -0.000360 13 14 15 16 17 18 1 C -0.000024 -0.000078 0.003226 0.000259 -0.000523 0.000542 2 H -0.000002 -0.000020 0.001436 0.000084 -0.000257 0.000295 3 H 0.000040 0.000010 -0.000216 0.000137 -0.000015 -0.000076 4 H -0.000036 0.000007 -0.000142 -0.000171 0.000015 0.000094 5 C -0.000538 0.001277 -0.019629 -0.005720 0.005115 -0.001572 6 C 0.001091 -0.001564 0.015444 0.003188 -0.002441 0.001258 7 H -0.000412 0.001082 -0.002793 -0.000208 -0.000426 0.000310 8 H -0.000284 0.001095 -0.004202 -0.000262 0.000619 -0.000448 9 C -0.013098 0.000074 -0.015941 -0.003658 0.000115 -0.000286 10 H 0.002029 -0.001527 -0.001954 -0.000250 0.000004 -0.000177 11 C 0.001724 0.005388 0.000520 0.000434 0.000042 0.000005 12 H 0.001117 0.002230 -0.000078 0.000004 0.000047 -0.000026 13 H 0.004443 -0.001631 0.000383 0.000076 0.000007 0.000015 14 H -0.001631 0.008104 -0.000382 -0.000069 -0.000007 -0.000009 15 C 0.000383 -0.000382 0.010193 0.003647 -0.001531 -0.000939 16 H 0.000076 -0.000069 0.003647 -0.000143 -0.000199 -0.000075 17 H 0.000007 -0.000007 -0.001531 -0.000199 -0.001056 0.000582 18 H 0.000015 -0.000009 -0.000939 -0.000075 0.000582 -0.001376 19 O -0.001221 0.000194 0.002564 0.000098 -0.000257 0.000628 20 O 0.004426 -0.000480 0.006246 0.000973 -0.000552 0.000492 21 H -0.000051 0.000035 -0.000150 -0.000015 0.000004 -0.000011 22 O 0.002919 0.000778 0.000601 0.000166 -0.000037 0.000022 23 O 0.000415 -0.000194 0.000764 0.000059 0.000049 0.000017 19 20 21 22 23 1 C -0.005040 0.014604 -0.000399 0.000945 0.001032 2 H -0.000194 0.000511 -0.000042 -0.000012 0.000127 3 H 0.001029 -0.001925 0.000163 -0.000053 -0.000544 4 H -0.001644 0.001398 0.000010 -0.000012 -0.000045 5 C -0.001527 -0.007552 0.000573 -0.000615 -0.002118 6 C -0.021417 0.061698 -0.002196 0.005235 0.007578 7 H 0.000608 0.002663 -0.000051 0.000057 -0.000524 8 H 0.002419 -0.005608 0.000291 -0.000317 -0.004402 9 C 0.049078 -0.185653 0.006433 -0.063104 -0.017155 10 H 0.008311 -0.063125 -0.000114 -0.006457 0.002914 11 C -0.006893 0.011570 -0.000183 0.005587 0.000174 12 H -0.000950 -0.000008 0.000049 -0.000544 -0.000360 13 H -0.001221 0.004426 -0.000051 0.002919 0.000415 14 H 0.000194 -0.000480 0.000035 0.000778 -0.000194 15 C 0.002564 0.006246 -0.000150 0.000601 0.000764 16 H 0.000098 0.000973 -0.000015 0.000166 0.000059 17 H -0.000257 -0.000552 0.000004 -0.000037 0.000049 18 H 0.000628 0.000492 -0.000011 0.000022 0.000017 19 O 0.066436 -0.041121 0.000213 -0.003604 -0.000946 20 O -0.041121 0.544782 -0.001061 0.015665 0.003271 21 H 0.000213 -0.001061 0.002247 -0.000207 -0.002354 22 O -0.003604 0.015665 -0.000207 0.140310 -0.008638 23 O -0.000946 0.003271 -0.002354 -0.008638 0.014959 Mulliken charges and spin densities: 1 2 1 C -1.398637 -0.001211 2 H 0.257957 -0.000299 3 H 0.377560 -0.000271 4 H 0.251948 0.000383 5 C 2.188979 0.038285 6 C -0.862750 -0.022219 7 H 0.292238 0.010070 8 H 0.318068 0.008793 9 C 1.095200 0.557538 10 H 0.408301 -0.088147 11 C -1.156870 -0.008150 12 H 0.310728 0.001624 13 H 0.225353 0.001388 14 H 0.267647 0.014312 15 C -1.485126 -0.002934 16 H 0.311956 -0.001647 17 H 0.284514 -0.000702 18 H 0.248394 -0.000735 19 O -0.627162 0.046764 20 O -0.610129 0.361213 21 H 0.147870 0.003184 22 O -0.581395 0.088681 23 O -0.264646 -0.005922 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.511172 -0.001397 5 C 2.188979 0.038285 6 C -0.252444 -0.003356 9 C 1.095200 0.557538 11 C -0.353142 0.009174 15 C -0.640261 -0.006017 19 O -0.627162 0.046764 20 O -0.201827 0.273066 22 O -0.581395 0.088681 23 O -0.116776 -0.002737 APT charges: 1 1 C -2.145614 2 H 0.657478 3 H 0.373373 4 H 0.838820 5 C 1.744508 6 C -1.414689 7 H 0.635757 8 H 0.648803 9 C 0.853485 10 H 0.562419 11 C -2.466156 12 H 0.448786 13 H 0.740411 14 H 0.780351 15 C -2.860200 16 H 0.588959 17 H 0.635186 18 H 0.863767 19 O -0.494128 20 O -0.575064 21 H 0.758709 22 O -0.413018 23 O -0.761940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.275943 5 C 1.744508 6 C -0.130130 9 C 0.853485 11 C -0.496608 15 C -0.772289 19 O -0.494128 20 O -0.012645 22 O -0.413018 23 O -0.003232 Electronic spatial extent (au): = 1550.3075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8696 Y= 0.5519 Z= -1.9578 Tot= 2.2122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1571 YY= -58.1497 ZZ= -64.9843 XY= 1.2692 XZ= -6.3887 YZ= 5.0732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6066 YY= 2.6140 ZZ= -4.2206 XY= 1.2692 XZ= -6.3887 YZ= 5.0732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1693 YYY= 8.5518 ZZZ= -3.2583 XYY= -15.0423 XXY= 6.8458 XXZ= 10.4299 XZZ= -8.4418 YZZ= 6.3863 YYZ= 6.8367 XYZ= -5.5930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.9743 YYYY= -516.0131 ZZZZ= -362.3849 XXXY= -28.6638 XXXZ= -14.2428 YYYX= -39.3138 YYYZ= 12.6914 ZZZX= 0.3958 ZZZY= 0.3761 XXYY= -247.1743 XXZZ= -234.3845 YYZZ= -143.2047 XXYZ= 19.1024 YYXZ= -16.4875 ZZXY= -5.4551 N-N= 6.137128869253D+02 E-N=-2.485317151019D+03 KE= 5.336697315663D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.742 -1.687 106.503 4.106 1.226 108.499 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00043 -0.47967 -0.17116 -0.16000 2 H(1) -0.00011 -0.50631 -0.18066 -0.16889 3 H(1) -0.00008 -0.35515 -0.12673 -0.11847 4 H(1) 0.00023 1.02502 0.36575 0.34191 5 C(13) 0.00083 0.93314 0.33297 0.31126 6 C(13) 0.02153 24.19957 8.63501 8.07211 7 H(1) 0.00543 24.28229 8.66452 8.09970 8 H(1) 0.00404 18.04940 6.44047 6.02063 9 C(13) 0.09870 110.95443 39.59130 37.01042 10 H(1) -0.01935 -86.49742 -30.86443 -28.85243 11 C(13) -0.00194 -2.18616 -0.78008 -0.72922 12 H(1) 0.00208 9.30960 3.32190 3.10535 13 H(1) 0.00192 8.56527 3.05630 2.85707 14 H(1) 0.01255 56.09005 20.01432 18.70963 15 C(13) -0.00192 -2.16265 -0.77169 -0.72138 16 H(1) -0.00002 -0.07769 -0.02772 -0.02591 17 H(1) -0.00018 -0.81889 -0.29220 -0.27315 18 H(1) -0.00010 -0.42993 -0.15341 -0.14341 19 O(17) 0.01456 -8.82494 -3.14896 -2.94368 20 O(17) 0.03765 -22.82517 -8.14459 -7.61366 21 H(1) 0.00098 4.37578 1.56139 1.45960 22 O(17) 0.01634 -9.90500 -3.53435 -3.30395 23 O(17) 0.02371 -14.37063 -5.12780 -4.79353 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002285 0.005832 -0.003547 2 Atom -0.000204 0.001128 -0.000924 3 Atom -0.002155 0.005911 -0.003756 4 Atom 0.001756 0.000623 -0.002379 5 Atom 0.015712 -0.023207 0.007494 6 Atom -0.010711 -0.028353 0.039064 7 Atom -0.001993 -0.002407 0.004399 8 Atom -0.003544 -0.000092 0.003636 9 Atom -0.268597 -0.327399 0.595996 10 Atom 0.023130 -0.111467 0.088337 11 Atom -0.001782 0.009412 -0.007630 12 Atom -0.007278 0.013280 -0.006002 13 Atom 0.003187 0.002741 -0.005927 14 Atom -0.002711 0.002765 -0.000054 15 Atom 0.001830 -0.002449 0.000619 16 Atom 0.001938 -0.001990 0.000052 17 Atom 0.001552 -0.001896 0.000344 18 Atom 0.002823 -0.002018 -0.000805 19 Atom 0.154120 -0.129055 -0.025065 20 Atom 0.468533 -0.801792 0.333260 21 Atom -0.002080 0.006167 -0.004087 22 Atom -0.268136 -0.226731 0.494867 23 Atom 0.002843 -0.016372 0.013529 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004680 -0.001265 -0.000082 2 Atom 0.002710 -0.001024 -0.001903 3 Atom 0.004420 0.000468 -0.001737 4 Atom 0.003732 -0.000334 -0.000823 5 Atom 0.003146 0.019511 -0.001277 6 Atom 0.004878 -0.020496 -0.003796 7 Atom -0.002510 -0.006998 0.003160 8 Atom 0.001583 -0.005197 -0.005899 9 Atom 0.035989 0.268183 0.113496 10 Atom 0.006452 0.154142 0.010432 11 Atom 0.014443 0.007869 0.009898 12 Atom -0.000173 0.001038 0.001662 13 Atom 0.009729 -0.001114 -0.002528 14 Atom 0.004651 0.003378 0.004663 15 Atom 0.000282 -0.001693 0.000154 16 Atom -0.001760 -0.002292 0.001183 17 Atom 0.000491 -0.002288 -0.000264 18 Atom 0.000105 -0.001953 -0.000174 19 Atom 0.121321 0.227575 0.033272 20 Atom 0.218747 1.231680 0.225342 21 Atom -0.003561 0.000219 0.003044 22 Atom -0.022636 0.144093 -0.198673 23 Atom 0.010216 0.019715 0.041819 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -0.697 -0.249 -0.232 0.7591 -0.3180 0.5680 1 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 -0.4983 0.2777 0.8213 Bcc 0.0080 1.073 0.383 0.358 0.4189 0.9065 -0.0523 Baa -0.0025 -1.334 -0.476 -0.445 -0.6092 0.6741 0.4177 2 H(1) Bbb -0.0016 -0.880 -0.314 -0.294 0.5702 0.0064 0.8214 Bcc 0.0041 2.214 0.790 0.739 0.5511 0.7386 -0.3883 Baa -0.0051 -2.743 -0.979 -0.915 -0.6436 0.3633 0.6736 3 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 0.6581 -0.1866 0.7295 Bcc 0.0080 4.284 1.529 1.429 0.3907 0.9128 -0.1190 Baa -0.0029 -1.565 -0.558 -0.522 -0.4453 0.6175 0.6484 4 H(1) Bbb -0.0021 -1.129 -0.403 -0.377 0.4886 -0.4393 0.7538 Bcc 0.0050 2.694 0.961 0.899 0.7503 0.6525 -0.1061 Baa -0.0238 -3.197 -1.141 -1.066 -0.1413 0.9817 0.1280 5 C(13) Bbb -0.0078 -1.042 -0.372 -0.348 -0.6127 -0.1883 0.7676 Bcc 0.0316 4.239 1.513 1.414 0.7776 0.0300 0.6280 Baa -0.0297 -3.979 -1.420 -1.327 -0.2801 0.9595 -0.0305 6 C(13) Bbb -0.0171 -2.298 -0.820 -0.767 0.8977 0.2730 0.3459 Bcc 0.0468 6.277 2.240 2.094 -0.3402 -0.0695 0.9378 Baa -0.0065 -3.491 -1.246 -1.164 0.8519 0.1293 0.5075 7 H(1) Bbb -0.0036 -1.940 -0.692 -0.647 0.0513 0.9438 -0.3265 Bcc 0.0102 5.431 1.938 1.811 -0.5212 0.3041 0.7974 Baa -0.0067 -3.589 -1.281 -1.197 0.7616 0.3195 0.5638 8 H(1) Bbb -0.0032 -1.715 -0.612 -0.572 -0.5387 0.7958 0.2766 Bcc 0.0099 5.304 1.893 1.769 -0.3603 -0.5144 0.7782 Baa -0.3471 -46.582 -16.621 -15.538 0.8395 -0.5137 -0.1769 9 C(13) Bbb -0.3393 -45.526 -16.245 -15.186 0.4700 0.8500 -0.2379 Bcc 0.6864 92.108 32.866 30.724 0.2726 0.1166 0.9550 Baa -0.1122 -59.841 -21.353 -19.961 0.0924 0.9882 -0.1224 10 H(1) Bbb -0.1016 -54.201 -19.340 -18.079 0.7718 -0.1487 -0.6182 Bcc 0.2137 114.042 40.693 38.040 0.6291 0.0374 0.7764 Baa -0.0131 -1.758 -0.627 -0.587 -0.5941 0.0277 0.8039 11 C(13) Bbb -0.0112 -1.501 -0.536 -0.501 -0.6024 0.6470 -0.4675 Bcc 0.0243 3.260 1.163 1.087 0.5331 0.7620 0.3677 Baa -0.0079 -4.217 -1.505 -1.407 0.8590 0.0470 -0.5098 12 H(1) Bbb -0.0055 -2.945 -1.051 -0.982 0.5119 -0.0710 0.8561 Bcc 0.0134 7.162 2.555 2.389 -0.0041 0.9964 0.0850 Baa -0.0076 -4.039 -1.441 -1.347 -0.4941 0.6165 0.6131 13 H(1) Bbb -0.0055 -2.920 -1.042 -0.974 0.5105 -0.3651 0.7785 Bcc 0.0130 6.959 2.483 2.321 0.7038 0.6976 -0.1343 Baa -0.0055 -2.948 -1.052 -0.983 0.8980 -0.3687 -0.2403 14 H(1) Bbb -0.0035 -1.875 -0.669 -0.625 -0.0232 -0.5849 0.8108 Bcc 0.0090 4.822 1.721 1.609 0.4394 0.7225 0.5338 Baa -0.0025 -0.335 -0.119 -0.112 -0.1062 0.9886 -0.1066 15 C(13) Bbb -0.0005 -0.071 -0.025 -0.024 0.5647 0.1482 0.8119 Bcc 0.0030 0.406 0.145 0.135 0.8184 0.0260 -0.5740 Baa -0.0027 -1.450 -0.517 -0.484 0.2680 0.9460 -0.1824 16 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.5574 0.0022 0.8303 Bcc 0.0042 2.241 0.800 0.747 0.7858 -0.3241 -0.5267 Baa -0.0020 -1.050 -0.375 -0.350 -0.1798 0.9815 -0.0661 17 H(1) Bbb -0.0014 -0.749 -0.267 -0.250 0.5873 0.1610 0.7932 Bcc 0.0034 1.799 0.642 0.600 0.7891 0.1038 -0.6054 Baa -0.0021 -1.098 -0.392 -0.366 0.0872 0.9590 0.2695 18 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.3915 -0.2818 0.8760 Bcc 0.0037 1.963 0.700 0.655 0.9160 0.0291 -0.4001 Baa -0.2107 15.243 5.439 5.085 -0.5586 0.5946 0.5783 19 O(17) Bbb -0.1289 9.325 3.328 3.111 0.1714 0.7649 -0.6209 Bcc 0.3395 -24.568 -8.767 -8.195 0.8116 0.2477 0.5292 Baa -0.8510 61.578 21.972 20.540 0.3268 0.8062 -0.4932 20 O(17) Bbb -0.8232 59.566 21.255 19.869 0.6122 -0.5781 -0.5394 Bcc 1.6742 -121.144 -43.227 -40.409 0.7200 0.1257 0.6825 Baa -0.0055 -2.915 -1.040 -0.972 -0.4209 -0.3481 0.8376 21 H(1) Bbb -0.0027 -1.424 -0.508 -0.475 0.8500 0.1710 0.4982 Bcc 0.0081 4.338 1.548 1.447 -0.3166 0.9217 0.2240 Baa -0.3013 21.803 7.780 7.273 0.8505 -0.4531 -0.2670 22 O(17) Bbb -0.2698 19.520 6.965 6.511 0.4975 0.8578 0.1291 Bcc 0.5711 -41.323 -14.745 -13.784 0.1705 -0.2427 0.9550 Baa -0.0460 3.331 1.189 1.111 0.0689 0.8056 -0.5884 23 O(17) Bbb -0.0067 0.483 0.172 0.161 0.9121 -0.2899 -0.2900 Bcc 0.0527 -3.814 -1.361 -1.272 0.4042 0.5167 0.7548 --------------------------------------------------------------------------------- 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 -0.000176818 -0.001075388 -0.000835601 2 1 -0.000566865 -0.002617233 0.002740762 3 1 0.002102560 -0.001919839 -0.001722565 4 1 -0.003092696 -0.000857141 -0.002218516 5 6 -0.001163246 -0.004334962 0.005087328 6 6 0.001269905 0.000089069 0.001545916 7 1 -0.000583859 0.002720325 0.002752227 8 1 0.000542220 -0.002772721 0.002497572 9 6 -0.005656661 0.003419299 -0.006312396 10 1 0.009412177 0.000771857 0.007640139 11 6 0.000937172 0.000285554 0.000520157 12 1 -0.002106419 0.003127738 -0.000771546 13 1 0.003197302 0.001038470 -0.002322542 14 1 0.001867501 0.001685145 0.003658262 15 6 -0.001005405 0.000688042 0.000037557 16 1 -0.000340041 0.003755954 0.000894129 17 1 -0.000677225 -0.001423730 0.003477657 18 1 -0.003572570 -0.000288253 -0.001465031 19 8 -0.010825652 0.010317474 0.001478011 20 8 0.002246508 -0.005126507 -0.017633362 21 1 0.006204195 -0.004363635 -0.009484128 22 8 0.012706053 0.009758445 0.001867676 23 8 -0.010718137 -0.012877963 0.008568293 ------------------------------------------------------------------- Cartesian Forces: Max 0.017633362 RMS 0.005081837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017778751 RMS 0.003880006 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17446 0.00131 0.00144 0.00242 0.00313 Eigenvalues --- 0.00339 0.01090 0.01918 0.03099 0.03641 Eigenvalues --- 0.03782 0.04230 0.04329 0.04431 0.04492 Eigenvalues --- 0.04550 0.04712 0.05539 0.05700 0.07322 Eigenvalues --- 0.07531 0.07861 0.10594 0.11987 0.12099 Eigenvalues --- 0.12250 0.12385 0.13138 0.14118 0.14213 Eigenvalues --- 0.14500 0.14837 0.15351 0.16939 0.17641 Eigenvalues --- 0.18522 0.19197 0.21977 0.22665 0.23500 Eigenvalues --- 0.25451 0.26430 0.27322 0.27768 0.29927 Eigenvalues --- 0.31216 0.31484 0.32274 0.32643 0.32947 Eigenvalues --- 0.33073 0.33173 0.33388 0.33473 0.33491 Eigenvalues --- 0.33735 0.33864 0.34682 0.42744 0.48389 Eigenvalues --- 0.61009 0.76239 1.31980 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.94333 0.16495 0.10285 -0.08273 0.06766 D43 D33 A34 A19 D36 1 0.06602 0.05995 0.05462 0.05295 -0.05060 RFO step: Lambda0=5.474731465D-04 Lambda=-4.86554289D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04344107 RMS(Int)= 0.00332328 Iteration 2 RMS(Cart)= 0.00314168 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07170 -0.00378 0.00000 -0.01176 -0.01176 2.05994 R2 2.06092 -0.00321 0.00000 -0.00984 -0.00984 2.05108 R3 2.06985 -0.00386 0.00000 -0.01092 -0.01092 2.05892 R4 2.89325 -0.00695 0.00000 -0.01840 -0.01840 2.87485 R5 2.96077 -0.00809 0.00000 -0.02459 -0.02459 2.93617 R6 2.89140 -0.00685 0.00000 -0.02082 -0.02082 2.87058 R7 2.74239 -0.01041 0.00000 -0.03113 -0.03113 2.71126 R8 2.07269 -0.00387 0.00000 -0.01160 -0.01160 2.06109 R9 2.06822 -0.00375 0.00000 -0.01136 -0.01136 2.05686 R10 2.89450 -0.00798 0.00000 -0.01975 -0.01975 2.87475 R11 2.86132 -0.00722 0.00000 -0.01894 -0.01894 2.84238 R12 2.64165 -0.01112 0.00000 -0.01627 -0.01627 2.62538 R13 2.25098 -0.01214 0.00000 0.04636 0.04636 2.29734 R14 2.06839 -0.00376 0.00000 -0.01086 -0.01086 2.05753 R15 2.06820 -0.00403 0.00000 -0.01163 -0.01163 2.05657 R16 2.07823 -0.00433 0.00000 -0.01302 -0.01302 2.06521 R17 2.07026 -0.00381 0.00000 -0.01096 -0.01096 2.05930 R18 2.07089 -0.00378 0.00000 -0.01149 -0.01149 2.05939 R19 2.06891 -0.00382 0.00000 -0.01078 -0.01078 2.05813 R20 2.68741 -0.01594 0.00000 -0.07196 -0.07196 2.61545 R21 1.84353 -0.01212 0.00000 -0.02445 -0.02445 1.81908 R22 2.75295 -0.01778 0.00000 -0.07310 -0.07310 2.67985 A1 1.89023 0.00077 0.00000 0.00210 0.00209 1.89232 A2 1.89597 0.00060 0.00000 0.00317 0.00317 1.89913 A3 1.91598 -0.00061 0.00000 -0.00430 -0.00431 1.91167 A4 1.89710 0.00074 0.00000 0.00216 0.00216 1.89925 A5 1.94931 -0.00102 0.00000 -0.00303 -0.00303 1.94628 A6 1.91431 -0.00041 0.00000 0.00016 0.00016 1.91447 A7 1.97147 -0.00070 0.00000 -0.00735 -0.00736 1.96411 A8 1.93876 0.00063 0.00000 -0.00091 -0.00094 1.93782 A9 1.93765 -0.00008 0.00000 0.00276 0.00274 1.94039 A10 1.92858 -0.00035 0.00000 -0.00110 -0.00112 1.92746 A11 1.87592 0.00058 0.00000 -0.00166 -0.00165 1.87426 A12 1.80327 -0.00002 0.00000 0.00977 0.00977 1.81304 A13 1.88081 0.00044 0.00000 0.00090 0.00091 1.88171 A14 1.90597 0.00070 0.00000 0.00030 0.00029 1.90627 A15 2.00536 -0.00209 0.00000 -0.01049 -0.01049 1.99487 A16 1.88367 0.00002 0.00000 0.00361 0.00360 1.88728 A17 1.87831 0.00063 0.00000 0.00380 0.00379 1.88210 A18 1.90595 0.00039 0.00000 0.00269 0.00267 1.90861 A19 2.04891 -0.00077 0.00000 -0.01396 -0.01395 2.03496 A20 2.04440 -0.00016 0.00000 0.00138 0.00141 2.04581 A21 1.86015 0.00139 0.00000 0.01088 0.01088 1.87104 A22 1.90277 -0.00088 0.00000 -0.00513 -0.00514 1.89763 A23 1.94110 -0.00051 0.00000 -0.00191 -0.00192 1.93918 A24 1.93746 -0.00109 0.00000 -0.00494 -0.00495 1.93251 A25 1.89577 0.00076 0.00000 0.00369 0.00368 1.89945 A26 1.89239 0.00085 0.00000 0.00311 0.00309 1.89548 A27 1.89329 0.00096 0.00000 0.00554 0.00553 1.89882 A28 1.93402 -0.00078 0.00000 -0.00445 -0.00446 1.92957 A29 1.92008 -0.00052 0.00000 -0.00288 -0.00289 1.91719 A30 1.92972 -0.00064 0.00000 -0.00139 -0.00139 1.92833 A31 1.89241 0.00065 0.00000 0.00257 0.00256 1.89497 A32 1.89390 0.00076 0.00000 0.00366 0.00366 1.89756 A33 1.89270 0.00060 0.00000 0.00280 0.00280 1.89550 A34 1.90974 -0.00143 0.00000 0.00523 0.00523 1.91497 A35 1.72382 0.00018 0.00000 0.00682 0.00682 1.73064 A36 1.92189 -0.00402 0.00000 0.00360 0.00360 1.92550 A37 1.74142 -0.00070 0.00000 0.02422 0.02422 1.76564 D1 -1.14095 0.00030 0.00000 0.00247 0.00246 -1.13849 D2 1.03746 -0.00020 0.00000 -0.00533 -0.00533 1.03213 D3 3.03362 0.00010 0.00000 0.00776 0.00776 3.04138 D4 0.95592 0.00021 0.00000 0.00027 0.00026 0.95618 D5 3.13432 -0.00029 0.00000 -0.00753 -0.00752 3.12681 D6 -1.15270 0.00000 0.00000 0.00556 0.00557 -1.14713 D7 3.06029 0.00019 0.00000 0.00112 0.00111 3.06140 D8 -1.04449 -0.00031 0.00000 -0.00668 -0.00667 -1.05116 D9 0.95167 -0.00001 0.00000 0.00641 0.00641 0.95809 D10 2.64379 0.00049 0.00000 0.00596 0.00596 2.64975 D11 0.60194 -0.00016 0.00000 0.00101 0.00102 0.60295 D12 -1.54604 0.00028 0.00000 0.00477 0.00477 -1.54127 D13 0.45986 0.00045 0.00000 0.01358 0.01357 0.47343 D14 -1.58199 -0.00019 0.00000 0.00863 0.00863 -1.57337 D15 2.55322 0.00025 0.00000 0.01239 0.01238 2.56560 D16 -1.49601 0.00034 0.00000 0.00352 0.00352 -1.49249 D17 2.74532 -0.00030 0.00000 -0.00143 -0.00142 2.74390 D18 0.59735 0.00013 0.00000 0.00233 0.00233 0.59968 D19 3.01761 0.00031 0.00000 0.00533 0.00533 3.02294 D20 -1.17311 0.00028 0.00000 0.00382 0.00383 -1.16929 D21 0.91697 0.00029 0.00000 0.00457 0.00458 0.92155 D22 -1.06321 -0.00039 0.00000 -0.00578 -0.00578 -1.06899 D23 1.02926 -0.00042 0.00000 -0.00728 -0.00728 1.02197 D24 3.11934 -0.00042 0.00000 -0.00653 -0.00653 3.11281 D25 0.93894 0.00012 0.00000 -0.00307 -0.00308 0.93587 D26 3.03141 0.00009 0.00000 -0.00458 -0.00458 3.02683 D27 -1.16169 0.00009 0.00000 -0.00383 -0.00383 -1.16552 D28 0.98602 -0.00097 0.00000 -0.01595 -0.01597 0.97005 D29 -1.17807 -0.00044 0.00000 -0.00743 -0.00743 -1.18550 D30 3.06545 -0.00029 0.00000 -0.01010 -0.01008 3.05537 D31 -1.95758 0.00068 0.00000 0.00938 0.00939 -1.94818 D32 2.07748 -0.00048 0.00000 0.00596 0.00595 2.08343 D33 0.13716 0.00037 0.00000 0.00661 0.00661 0.14377 D34 -2.11097 -0.00079 0.00000 0.00318 0.00316 -2.10781 D35 2.17762 0.00095 0.00000 0.01442 0.01444 2.19206 D36 -0.07051 -0.00021 0.00000 0.01100 0.01100 -0.05952 D37 0.99073 -0.00029 0.00000 -0.00007 -0.00005 0.99068 D38 3.08064 -0.00023 0.00000 0.00001 0.00002 3.08067 D39 -1.09276 -0.00011 0.00000 0.00237 0.00238 -1.09038 D40 -2.95979 0.00017 0.00000 0.00016 0.00015 -2.95964 D41 -0.86989 0.00023 0.00000 0.00024 0.00023 -0.86966 D42 1.23990 0.00035 0.00000 0.00260 0.00258 1.24248 D43 -0.80392 0.00033 0.00000 -0.00808 -0.00807 -0.81199 D44 -3.13901 0.00020 0.00000 -0.00003 -0.00004 -3.13905 D45 0.98313 -0.00059 0.00000 -0.00639 -0.00639 0.97675 D46 -2.08707 0.00130 0.00000 0.20016 0.20016 -1.88691 Item Value Threshold Converged? Maximum Force 0.017779 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.307570 0.001800 NO RMS Displacement 0.043826 0.001200 NO Predicted change in Energy=-2.300542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530279 1.525753 0.179968 2 1 0 1.667981 2.125322 -0.719927 3 1 0 0.673624 1.913027 0.722394 4 1 0 2.416400 1.623555 0.806316 5 6 0 1.333601 0.067359 -0.205739 6 6 0 0.022598 -0.165202 -1.006581 7 1 0 0.175575 -1.030090 -1.653229 8 1 0 -0.169795 0.700147 -1.638138 9 6 0 -1.198618 -0.439950 -0.142081 10 1 0 -0.654118 -0.355824 1.047350 11 6 0 -1.773980 -1.827965 -0.211074 12 1 0 -0.994727 -2.542684 0.048592 13 1 0 -2.602769 -1.943686 0.484690 14 1 0 -2.128293 -2.050000 -1.220782 15 6 0 2.529369 -0.457224 -0.981911 16 1 0 2.435682 -1.529803 -1.150175 17 1 0 2.590698 0.041777 -1.948795 18 1 0 3.451746 -0.268509 -0.434388 19 8 0 1.281420 -0.773404 0.955670 20 8 0 0.290498 -0.325876 1.812026 21 1 0 -2.090880 2.055099 0.687618 22 8 0 -2.260506 0.450400 -0.241072 23 8 0 -1.789419 1.786864 -0.186337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090072 0.000000 3 H 1.085386 1.764683 0.000000 4 H 1.089535 1.772377 1.768644 0.000000 5 C 1.521304 2.147419 2.168753 2.149059 0.000000 6 C 2.557407 2.834776 2.780688 3.495216 1.553757 7 H 3.424641 3.613163 3.814915 4.255877 2.154216 8 H 2.622477 2.500331 2.784698 3.676471 2.170803 9 C 3.378547 3.889976 3.128755 4.269176 2.583321 10 H 3.010693 3.830339 2.648807 3.661163 2.387539 11 C 4.724243 5.266356 4.566963 5.523346 3.639964 12 H 4.790104 5.428712 4.805285 5.437599 3.506868 13 H 5.404808 6.020567 5.066112 6.166093 4.473924 14 H 5.304080 5.665321 5.228026 6.185334 4.183088 15 C 2.506061 2.734989 3.459268 2.745935 1.519043 16 H 3.453326 3.759576 4.297027 3.711050 2.158117 17 H 2.803268 2.588954 3.783121 3.181673 2.149231 18 H 2.699786 2.998962 3.716881 2.488211 2.156763 19 O 2.439215 3.370411 2.764189 2.656294 1.434739 20 O 2.762101 3.783731 2.519280 3.054700 2.305227 21 H 3.694686 4.014368 2.768371 4.529447 4.059096 22 O 3.962790 4.297403 3.417113 4.934243 3.614633 23 O 3.350038 3.514668 2.628364 4.324459 3.565155 6 7 8 9 10 6 C 0.000000 7 H 1.090681 0.000000 8 H 1.088444 1.764435 0.000000 9 C 1.521255 2.126086 2.143942 0.000000 10 H 2.170925 2.904506 2.926003 1.310841 0.000000 11 C 2.573966 2.552877 3.316816 1.504123 2.237169 12 H 2.792984 2.560028 3.747203 2.121183 2.428146 13 H 3.504204 3.622782 4.173202 2.150745 2.575875 14 H 2.867869 2.556371 3.401942 2.149454 3.191841 15 C 2.523843 2.513799 3.009257 3.821452 3.776608 16 H 2.775919 2.368725 3.464000 3.925834 3.969157 17 H 2.743309 2.658773 2.854870 4.225541 4.434389 18 H 3.478093 3.577551 3.937368 4.662695 4.365924 19 O 2.409351 2.845195 3.317412 2.732551 1.982192 20 O 2.835865 3.537953 3.628805 2.459474 1.215700 21 H 3.502404 4.487178 3.306902 2.776652 2.829530 22 O 2.485465 3.181278 2.526903 1.389291 2.211450 23 O 2.786893 3.734730 2.431432 2.304280 2.720663 11 12 13 14 15 11 C 0.000000 12 H 1.088800 0.000000 13 H 1.088288 1.770530 0.000000 14 H 1.092862 1.771727 1.773434 0.000000 15 C 4.581695 4.222598 5.540697 4.928266 0.000000 16 H 4.323432 3.772357 5.313198 4.594067 1.089732 17 H 5.056285 4.850182 6.069268 5.212908 1.089784 18 H 5.458020 5.017596 6.348864 5.910073 1.089116 19 O 3.436402 3.022249 4.083908 4.241790 2.326277 20 O 3.257495 3.110585 3.570731 4.245124 3.582719 21 H 3.998281 4.769645 4.036519 4.527165 5.517770 22 O 2.329926 3.262615 2.524980 2.688739 4.931077 23 O 3.614947 4.408142 3.876702 3.988288 4.931613 16 17 18 19 20 16 H 0.000000 17 H 1.769657 0.000000 18 H 1.770763 1.769494 0.000000 19 O 2.517746 3.288564 2.626309 0.000000 20 O 3.850440 4.423784 3.878550 1.384034 0.000000 21 H 6.059601 5.737709 6.113816 4.409613 3.550253 22 O 5.177051 5.159212 5.760558 3.933844 3.365329 23 O 5.457174 5.033589 5.635238 4.158029 3.575358 21 22 23 21 H 0.000000 22 O 1.861798 0.000000 23 O 0.962614 1.418116 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530295 1.529161 0.191409 2 1 0 1.664212 2.134388 -0.705265 3 1 0 0.673380 1.910366 0.737709 4 1 0 2.417290 1.626365 0.816611 5 6 0 1.337833 0.072358 -0.202353 6 6 0 0.026080 -0.160045 -1.002011 7 1 0 0.180746 -1.020654 -1.653945 8 1 0 -0.170481 0.708279 -1.628180 9 6 0 -1.192516 -0.443953 -0.136774 10 1 0 -0.646002 -0.364844 1.052077 11 6 0 -1.763285 -1.833502 -0.212695 12 1 0 -0.981103 -2.547046 0.041336 13 1 0 -2.590325 -1.956071 0.483977 14 1 0 -2.118796 -2.050906 -1.222989 15 6 0 2.533873 -0.443645 -0.983840 16 1 0 2.443510 -1.515547 -1.158128 17 1 0 2.591630 0.061142 -1.947937 18 1 0 3.456662 -0.254950 -0.437005 19 8 0 1.290764 -0.775277 0.954269 20 8 0 0.299987 -0.336093 1.815099 21 1 0 -2.091654 2.043198 0.709058 22 8 0 -2.257618 0.443324 -0.228574 23 8 0 -1.790977 1.781050 -0.167011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7963292 1.0054039 0.8923932 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.6040066053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.5880490203 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001990 0.000116 -0.001870 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146550640 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003121 0.000080242 0.000053872 2 1 -0.000022080 -0.000018532 0.000004092 3 1 -0.000035388 0.000025469 -0.000027258 4 1 0.000001983 0.000014933 0.000015077 5 6 0.000244619 0.000107448 -0.000353592 6 6 -0.000039184 -0.000067985 -0.000297901 7 1 -0.000019955 -0.000006690 -0.000013205 8 1 0.000047775 0.000041313 0.000027428 9 6 -0.000351544 -0.000137618 -0.000148579 10 1 -0.000201505 0.000000456 0.000258507 11 6 -0.000035731 -0.000165811 -0.000027491 12 1 -0.000001745 -0.000028380 0.000002715 13 1 -0.000005926 0.000010156 0.000020125 14 1 -0.000001647 -0.000024830 -0.000019840 15 6 0.000120821 0.000066290 -0.000108959 16 1 -0.000007563 -0.000003701 0.000002590 17 1 -0.000022073 -0.000012114 -0.000007862 18 1 0.000020363 0.000014479 -0.000009481 19 8 0.000618333 -0.000651681 -0.000474615 20 8 -0.000125442 0.000448896 0.001616664 21 1 0.000244612 0.000226181 0.000690970 22 8 -0.000681149 -0.001679089 -0.000924183 23 8 0.000255546 0.001760571 -0.000279072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760571 RMS 0.000425254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504435 RMS 0.000545729 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.17290 -0.00181 0.00135 0.00239 0.00313 Eigenvalues --- 0.00339 0.01055 0.01934 0.03101 0.03643 Eigenvalues --- 0.03777 0.04230 0.04329 0.04431 0.04492 Eigenvalues --- 0.04549 0.04709 0.05539 0.05700 0.07324 Eigenvalues --- 0.07531 0.07862 0.10594 0.11986 0.12098 Eigenvalues --- 0.12250 0.12385 0.13138 0.14119 0.14213 Eigenvalues --- 0.14500 0.14837 0.15351 0.17070 0.17679 Eigenvalues --- 0.18526 0.19203 0.21983 0.22673 0.23547 Eigenvalues --- 0.25497 0.26434 0.27477 0.28006 0.29960 Eigenvalues --- 0.31232 0.31507 0.32273 0.32634 0.32947 Eigenvalues --- 0.33073 0.33172 0.33387 0.33476 0.33503 Eigenvalues --- 0.33740 0.33872 0.34709 0.42880 0.48449 Eigenvalues --- 0.61019 0.76242 1.32622 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 -0.94427 0.16009 0.10119 -0.08331 0.06717 A11 D33 A34 A19 D31 1 0.06716 0.06058 0.05380 0.05241 0.05121 RFO step: Lambda0=6.574388193D-06 Lambda=-2.14237859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03422985 RMS(Int)= 0.05344825 Iteration 2 RMS(Cart)= 0.03311892 RMS(Int)= 0.03418977 Iteration 3 RMS(Cart)= 0.03414706 RMS(Int)= 0.01493071 Iteration 4 RMS(Cart)= 0.02584213 RMS(Int)= 0.00195667 Iteration 5 RMS(Cart)= 0.00184221 RMS(Int)= 0.00000353 Iteration 6 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000190 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 -0.00002 0.00000 -0.00068 -0.00068 2.05926 R2 2.05108 0.00002 0.00000 -0.00083 -0.00083 2.05025 R3 2.05892 0.00001 0.00000 -0.00027 -0.00027 2.05865 R4 2.87485 0.00010 0.00000 0.00052 0.00052 2.87537 R5 2.93617 0.00101 0.00000 0.00213 0.00213 2.93831 R6 2.87058 0.00013 0.00000 0.00059 0.00059 2.87116 R7 2.71126 0.00124 0.00000 0.00545 0.00545 2.71671 R8 2.06109 0.00001 0.00000 -0.00017 -0.00017 2.06092 R9 2.05686 0.00001 0.00000 -0.00056 -0.00056 2.05630 R10 2.87475 0.00008 0.00000 0.00011 0.00011 2.87486 R11 2.84238 0.00021 0.00000 0.00151 0.00151 2.84389 R12 2.62538 0.00037 0.00000 0.00861 0.00861 2.63399 R13 2.29734 -0.00001 0.00000 0.01313 0.01313 2.31047 R14 2.05753 0.00002 0.00000 0.00009 0.00009 2.05762 R15 2.05657 0.00002 0.00000 -0.00034 -0.00034 2.05623 R16 2.06521 0.00002 0.00000 -0.00001 -0.00001 2.06520 R17 2.05930 0.00000 0.00000 -0.00017 -0.00017 2.05912 R18 2.05939 0.00000 0.00000 -0.00032 -0.00032 2.05907 R19 2.05813 0.00002 0.00000 -0.00016 -0.00016 2.05797 R20 2.61545 0.00154 0.00000 0.01175 0.01175 2.62720 R21 1.81908 0.00061 0.00000 0.00744 0.00744 1.82652 R22 2.67985 0.00205 0.00000 0.00994 0.00994 2.68980 A1 1.89232 -0.00001 0.00000 -0.00316 -0.00316 1.88916 A2 1.89913 0.00001 0.00000 0.00113 0.00113 1.90026 A3 1.91167 -0.00003 0.00000 -0.00119 -0.00119 1.91048 A4 1.89925 0.00000 0.00000 -0.00136 -0.00136 1.89789 A5 1.94628 0.00000 0.00000 0.00321 0.00321 1.94949 A6 1.91447 0.00004 0.00000 0.00130 0.00130 1.91577 A7 1.96411 -0.00005 0.00000 -0.00035 -0.00035 1.96375 A8 1.93782 0.00040 0.00000 -0.00302 -0.00302 1.93480 A9 1.94039 -0.00043 0.00000 -0.00007 -0.00007 1.94032 A10 1.92746 -0.00070 0.00000 -0.00027 -0.00028 1.92718 A11 1.87426 0.00106 0.00000 0.00168 0.00168 1.87594 A12 1.81304 -0.00029 0.00000 0.00239 0.00239 1.81543 A13 1.88171 -0.00056 0.00000 0.00021 0.00021 1.88192 A14 1.90627 -0.00068 0.00000 -0.00447 -0.00447 1.90180 A15 1.99487 0.00218 0.00000 0.00625 0.00625 2.00112 A16 1.88728 0.00028 0.00000 0.00448 0.00448 1.89175 A17 1.88210 -0.00062 0.00000 -0.00171 -0.00171 1.88039 A18 1.90861 -0.00068 0.00000 -0.00456 -0.00455 1.90406 A19 2.03496 -0.00003 0.00000 0.00032 0.00032 2.03528 A20 2.04581 -0.00014 0.00000 -0.00121 -0.00121 2.04460 A21 1.87104 0.00010 0.00000 0.00160 0.00160 1.87264 A22 1.89763 0.00003 0.00000 0.00231 0.00231 1.89994 A23 1.93918 -0.00003 0.00000 -0.00043 -0.00043 1.93875 A24 1.93251 0.00003 0.00000 -0.00258 -0.00258 1.92993 A25 1.89945 -0.00001 0.00000 0.00198 0.00198 1.90144 A26 1.89548 -0.00002 0.00000 -0.00091 -0.00090 1.89458 A27 1.89882 0.00000 0.00000 -0.00032 -0.00033 1.89849 A28 1.92957 -0.00001 0.00000 -0.00066 -0.00066 1.92890 A29 1.91719 -0.00002 0.00000 -0.00231 -0.00231 1.91488 A30 1.92833 0.00002 0.00000 0.00186 0.00186 1.93019 A31 1.89497 0.00000 0.00000 -0.00050 -0.00051 1.89446 A32 1.89756 0.00000 0.00000 0.00087 0.00087 1.89844 A33 1.89550 0.00000 0.00000 0.00075 0.00075 1.89625 A34 1.91497 0.00250 0.00000 0.00124 0.00124 1.91621 A35 1.73064 0.00071 0.00000 -0.00754 -0.00754 1.72311 A36 1.92550 0.00017 0.00000 0.01540 0.01540 1.94090 A37 1.76564 0.00038 0.00000 0.02797 0.02797 1.79362 D1 -1.13849 0.00056 0.00000 0.00007 0.00007 -1.13842 D2 1.03213 -0.00008 0.00000 -0.00286 -0.00286 1.02927 D3 3.04138 -0.00046 0.00000 -0.00179 -0.00179 3.03958 D4 0.95618 0.00053 0.00000 -0.00262 -0.00262 0.95356 D5 3.12681 -0.00012 0.00000 -0.00555 -0.00555 3.12125 D6 -1.14713 -0.00049 0.00000 -0.00448 -0.00448 -1.15162 D7 3.06140 0.00055 0.00000 -0.00137 -0.00137 3.06003 D8 -1.05116 -0.00009 0.00000 -0.00430 -0.00430 -1.05546 D9 0.95809 -0.00047 0.00000 -0.00323 -0.00323 0.95485 D10 2.64975 -0.00023 0.00000 -0.01161 -0.01162 2.63813 D11 0.60295 0.00012 0.00000 -0.01464 -0.01464 0.58831 D12 -1.54127 -0.00003 0.00000 -0.00969 -0.00969 -1.55095 D13 0.47343 -0.00019 0.00000 -0.00719 -0.00719 0.46624 D14 -1.57337 0.00016 0.00000 -0.01021 -0.01022 -1.58358 D15 2.56560 0.00001 0.00000 -0.00527 -0.00526 2.56034 D16 -1.49249 -0.00006 0.00000 -0.01077 -0.01077 -1.50326 D17 2.74390 0.00028 0.00000 -0.01379 -0.01379 2.73011 D18 0.59968 0.00014 0.00000 -0.00884 -0.00884 0.59084 D19 3.02294 -0.00006 0.00000 -0.00610 -0.00610 3.01684 D20 -1.16929 -0.00008 0.00000 -0.00861 -0.00861 -1.17790 D21 0.92155 -0.00007 0.00000 -0.00798 -0.00798 0.91357 D22 -1.06899 -0.00035 0.00000 -0.00896 -0.00896 -1.07795 D23 1.02197 -0.00036 0.00000 -0.01148 -0.01148 1.01049 D24 3.11281 -0.00036 0.00000 -0.01084 -0.01084 3.10196 D25 0.93587 0.00041 0.00000 -0.00589 -0.00589 0.92998 D26 3.02683 0.00039 0.00000 -0.00841 -0.00840 3.01843 D27 -1.16552 0.00040 0.00000 -0.00777 -0.00777 -1.17329 D28 0.97005 -0.00080 0.00000 -0.00152 -0.00152 0.96853 D29 -1.18550 -0.00118 0.00000 -0.00217 -0.00216 -1.18766 D30 3.05537 -0.00071 0.00000 -0.00373 -0.00373 3.05163 D31 -1.94818 -0.00002 0.00000 0.00210 0.00210 -1.94608 D32 2.08343 0.00000 0.00000 0.00056 0.00056 2.08399 D33 0.14377 0.00021 0.00000 0.00510 0.00510 0.14887 D34 -2.10781 0.00023 0.00000 0.00356 0.00356 -2.10425 D35 2.19206 -0.00017 0.00000 0.00700 0.00700 2.19906 D36 -0.05952 -0.00015 0.00000 0.00546 0.00546 -0.05406 D37 0.99068 0.00007 0.00000 -0.00372 -0.00372 0.98696 D38 3.08067 0.00006 0.00000 -0.00005 -0.00005 3.08061 D39 -1.09038 0.00007 0.00000 -0.00250 -0.00250 -1.09288 D40 -2.95964 -0.00006 0.00000 -0.00358 -0.00358 -2.96322 D41 -0.86966 -0.00007 0.00000 0.00008 0.00008 -0.86957 D42 1.24248 -0.00006 0.00000 -0.00236 -0.00236 1.24012 D43 -0.81199 -0.00020 0.00000 -0.05430 -0.05430 -0.86629 D44 -3.13905 -0.00013 0.00000 -0.05527 -0.05527 3.08887 D45 0.97675 0.00025 0.00000 0.01822 0.01822 0.99496 D46 -1.88691 0.00073 0.00000 0.74375 0.74375 -1.14316 Item Value Threshold Converged? Maximum Force 0.002504 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 1.012353 0.001800 NO RMS Displacement 0.113052 0.001200 NO Predicted change in Energy=-1.156342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499374 1.549414 0.163670 2 1 0 1.645337 2.132729 -0.745125 3 1 0 0.636812 1.947400 0.687795 4 1 0 2.377237 1.661148 0.799004 5 6 0 1.310146 0.083964 -0.199439 6 6 0 0.007434 -0.164935 -1.011017 7 1 0 0.172984 -1.032949 -1.650188 8 1 0 -0.183748 0.697642 -1.646211 9 6 0 -1.225186 -0.441794 -0.163440 10 1 0 -0.695817 -0.346224 1.047541 11 6 0 -1.788946 -1.835608 -0.228566 12 1 0 -1.008909 -2.543949 0.045987 13 1 0 -2.627488 -1.950993 0.455183 14 1 0 -2.127048 -2.066228 -1.241896 15 6 0 2.515982 -0.445671 -0.956989 16 1 0 2.432114 -1.522101 -1.103894 17 1 0 2.576124 0.033728 -1.933625 18 1 0 3.434064 -0.237144 -0.409606 19 8 0 1.249512 -0.739009 0.977761 20 8 0 0.246787 -0.278024 1.823242 21 1 0 -1.555166 1.839590 0.748749 22 8 0 -2.294335 0.443841 -0.287486 23 8 0 -1.860896 1.794260 -0.167055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089711 0.000000 3 H 1.084948 1.762024 0.000000 4 H 1.089393 1.772681 1.767310 0.000000 5 C 1.521578 2.146524 2.170935 2.150135 0.000000 6 C 2.558275 2.834199 2.782812 3.496673 1.554885 7 H 3.423155 3.606727 3.816253 4.256222 2.155297 8 H 2.614209 2.493388 2.771787 3.669614 2.168288 9 C 3.390448 3.899542 3.146409 4.280901 2.589522 10 H 3.032084 3.852254 2.676944 3.678990 2.400814 11 C 4.735533 5.273408 4.586412 5.535366 3.645542 12 H 4.802183 5.435274 4.826234 5.451226 3.513428 13 H 5.419301 6.031133 5.089915 6.181670 4.480463 14 H 5.310312 5.666472 5.241358 6.192510 4.186208 15 C 2.503944 2.729662 3.458813 2.746169 1.519354 16 H 3.451222 3.755731 4.297755 3.709057 2.157845 17 H 2.802738 2.585479 3.780861 3.186740 2.147702 18 H 2.695082 2.988046 3.714989 2.486189 2.158312 19 O 2.441732 3.372224 2.770609 2.657907 1.437624 20 O 2.768155 3.790011 2.528611 3.057494 2.313657 21 H 3.123576 3.544122 2.195473 3.936769 3.491603 22 O 3.977193 4.310776 3.435620 4.948321 3.623472 23 O 3.385372 3.569649 2.644384 4.348880 3.603009 6 7 8 9 10 6 C 0.000000 7 H 1.090593 0.000000 8 H 1.088146 1.766980 0.000000 9 C 1.521312 2.124797 2.140448 0.000000 10 H 2.182909 2.916187 2.933969 1.325082 0.000000 11 C 2.574948 2.552341 3.317188 1.504920 2.245361 12 H 2.794623 2.560665 3.748645 2.123604 2.435392 13 H 3.504649 3.621883 4.171689 2.151006 2.580218 14 H 2.867792 2.554313 3.402773 2.148303 3.201306 15 C 2.524786 2.512978 3.011766 3.824405 3.787306 16 H 2.780216 2.375158 3.473342 3.927768 3.974332 17 H 2.736574 2.644469 2.853118 4.220146 4.442669 18 H 3.479757 3.578686 3.935936 4.670235 4.380764 19 O 2.414034 2.855071 3.317143 2.741315 1.985813 20 O 2.846596 3.555289 3.629655 2.477990 1.222647 21 H 3.091378 4.122242 2.986748 2.479050 2.367602 22 O 2.488423 3.182064 2.522920 1.393849 2.227501 23 O 2.835732 3.785428 2.490643 2.324668 2.722926 11 12 13 14 15 11 C 0.000000 12 H 1.088846 0.000000 13 H 1.088108 1.771676 0.000000 14 H 1.092857 1.771184 1.773076 0.000000 15 C 4.582023 4.222984 5.542158 4.925962 0.000000 16 H 4.322249 3.769223 5.311709 4.593591 1.089641 17 H 5.045342 4.838982 6.059959 5.196934 1.089613 18 H 5.465135 5.026821 6.358267 5.913055 1.089030 19 O 3.448186 3.037512 4.095501 4.253181 2.330934 20 O 3.283321 3.141628 3.596091 4.269407 3.592637 21 H 3.810102 4.472995 3.950263 4.420987 4.970533 22 O 2.335546 3.269620 2.529383 2.690600 4.937471 23 O 3.631102 4.426210 3.873211 4.016154 4.979794 16 17 18 19 20 16 H 0.000000 17 H 1.769123 0.000000 18 H 1.771173 1.769765 0.000000 19 O 2.518942 3.291381 2.636081 0.000000 20 O 3.858952 4.431371 3.891788 1.390253 0.000000 21 H 5.534587 5.246314 5.526936 3.816784 2.980916 22 O 5.183703 5.157455 5.770027 3.944469 3.381356 23 O 5.505076 5.089930 5.676446 4.171654 3.563422 21 22 23 21 H 0.000000 22 O 1.888986 0.000000 23 O 0.966552 1.423378 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548426 1.521805 0.130724 2 1 0 1.691532 2.089717 -0.788224 3 1 0 0.696782 1.938372 0.658253 4 1 0 2.434630 1.631825 0.754675 5 6 0 1.336905 0.053651 -0.208365 6 6 0 0.022239 -0.190748 -1.001833 7 1 0 0.169827 -1.070147 -1.629741 8 1 0 -0.165226 0.664683 -1.647709 9 6 0 -1.204230 -0.439435 -0.136779 10 1 0 -0.660266 -0.332654 1.066775 11 6 0 -1.786021 -1.826825 -0.174908 12 1 0 -1.011873 -2.540827 0.101643 13 1 0 -2.618276 -1.921474 0.519623 14 1 0 -2.138228 -2.068123 -1.180920 15 6 0 2.527537 -0.502332 -0.971069 16 1 0 2.428619 -1.579672 -1.100954 17 1 0 2.582781 -0.038235 -1.955355 18 1 0 3.454183 -0.297347 -0.436939 19 8 0 1.279116 -0.750981 0.981588 20 8 0 0.291689 -0.264902 1.831011 21 1 0 -1.495556 1.859184 0.744790 22 8 0 -2.263563 0.457707 -0.262332 23 8 0 -1.812001 1.804176 -0.166834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7911294 1.0010491 0.8915399 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.0584874135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.0420904046 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.76D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.012878 -0.001485 0.005390 Ang= 1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.145269086 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465422 -0.000652908 -0.000801207 2 1 -0.000025345 0.000137921 0.000028840 3 1 0.000832815 0.000600670 0.000660567 4 1 -0.000360515 0.000157657 0.000214915 5 6 -0.000743892 -0.000800319 0.000587953 6 6 0.001096721 0.000191793 0.000621205 7 1 -0.000025281 0.000114091 0.000007220 8 1 -0.000524500 0.000235517 -0.000240576 9 6 -0.002971918 0.002331845 -0.001453075 10 1 0.000776449 -0.000226849 0.000170600 11 6 0.000033597 0.000310446 0.000354830 12 1 0.000012291 0.000021557 0.000056191 13 1 0.000073017 0.000049239 0.000010104 14 1 0.000068507 0.000107281 -0.000007819 15 6 -0.000224555 -0.000064797 0.000297173 16 1 -0.000000725 0.000004947 0.000041586 17 1 0.000082320 0.000020903 -0.000072236 18 1 0.000014272 -0.000038342 0.000033921 19 8 -0.001236471 0.001596974 0.000726176 20 8 -0.000339932 -0.000661045 -0.003752002 21 1 -0.002827404 0.000088794 0.000620166 22 8 0.003444021 -0.000328270 0.003595542 23 8 0.002381105 -0.003197108 -0.001700074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752002 RMS 0.001175485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004988370 RMS 0.001191506 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.17288 0.00131 0.00228 0.00299 0.00331 Eigenvalues --- 0.00696 0.01097 0.01974 0.03102 0.03647 Eigenvalues --- 0.03777 0.04230 0.04330 0.04435 0.04494 Eigenvalues --- 0.04549 0.04712 0.05539 0.05701 0.07329 Eigenvalues --- 0.07531 0.07862 0.10605 0.11987 0.12099 Eigenvalues --- 0.12261 0.12387 0.13138 0.14121 0.14214 Eigenvalues --- 0.14513 0.14842 0.15353 0.17070 0.17693 Eigenvalues --- 0.18527 0.19205 0.21986 0.22674 0.23547 Eigenvalues --- 0.25521 0.26485 0.27482 0.28038 0.29977 Eigenvalues --- 0.31232 0.31507 0.32273 0.32634 0.32947 Eigenvalues --- 0.33073 0.33172 0.33387 0.33476 0.33503 Eigenvalues --- 0.33740 0.33872 0.34717 0.42951 0.48450 Eigenvalues --- 0.61019 0.76242 1.33051 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 -0.94434 0.15983 0.10125 -0.08367 0.06746 A11 D33 A34 A19 D31 1 0.06712 0.06045 0.05372 0.05236 0.05119 RFO step: Lambda0=4.166284887D-06 Lambda=-2.55255597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03295481 RMS(Int)= 0.02653809 Iteration 2 RMS(Cart)= 0.03412437 RMS(Int)= 0.00768169 Iteration 3 RMS(Cart)= 0.01228853 RMS(Int)= 0.00043875 Iteration 4 RMS(Cart)= 0.00045526 RMS(Int)= 0.00000064 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00005 0.00000 0.00047 0.00047 2.05972 R2 2.05025 -0.00012 0.00000 0.00085 0.00085 2.05111 R3 2.05865 -0.00015 0.00000 0.00013 0.00013 2.05878 R4 2.87537 0.00037 0.00000 0.00005 0.00005 2.87541 R5 2.93831 -0.00160 0.00000 -0.00140 -0.00140 2.93691 R6 2.87116 -0.00023 0.00000 -0.00007 -0.00007 2.87110 R7 2.71671 -0.00271 0.00000 -0.00376 -0.00376 2.71295 R8 2.06092 -0.00010 0.00000 0.00015 0.00015 2.06107 R9 2.05630 0.00042 0.00000 0.00077 0.00077 2.05706 R10 2.87486 0.00076 0.00000 0.00232 0.00232 2.87718 R11 2.84389 -0.00054 0.00000 -0.00105 -0.00105 2.84283 R12 2.63399 -0.00471 0.00000 -0.01121 -0.01121 2.62278 R13 2.31047 -0.00069 0.00000 -0.00761 -0.00761 2.30286 R14 2.05762 0.00001 0.00000 0.00002 0.00002 2.05764 R15 2.05623 -0.00006 0.00000 0.00013 0.00013 2.05636 R16 2.06520 -0.00004 0.00000 0.00006 0.00006 2.06526 R17 2.05912 -0.00001 0.00000 0.00015 0.00015 2.05927 R18 2.05907 0.00008 0.00000 0.00027 0.00027 2.05934 R19 2.05797 0.00002 0.00000 0.00014 0.00014 2.05811 R20 2.62720 -0.00279 0.00000 -0.00863 -0.00863 2.61856 R21 1.82652 -0.00030 0.00000 -0.00412 -0.00412 1.82240 R22 2.68980 -0.00318 0.00000 -0.00386 -0.00386 2.68594 A1 1.88916 -0.00037 0.00000 0.00191 0.00191 1.89107 A2 1.90026 -0.00004 0.00000 -0.00086 -0.00086 1.89940 A3 1.91048 0.00005 0.00000 0.00121 0.00121 1.91169 A4 1.89789 -0.00091 0.00000 -0.00197 -0.00197 1.89592 A5 1.94949 0.00129 0.00000 0.00049 0.00049 1.94998 A6 1.91577 -0.00005 0.00000 -0.00080 -0.00080 1.91497 A7 1.96375 0.00107 0.00000 0.00137 0.00137 1.96513 A8 1.93480 -0.00138 0.00000 0.00044 0.00044 1.93524 A9 1.94032 0.00059 0.00000 -0.00032 -0.00032 1.94000 A10 1.92718 0.00101 0.00000 0.00039 0.00039 1.92757 A11 1.87594 -0.00222 0.00000 -0.00016 -0.00016 1.87578 A12 1.81543 0.00090 0.00000 -0.00200 -0.00200 1.81343 A13 1.88192 0.00068 0.00000 0.00026 0.00026 1.88218 A14 1.90180 0.00126 0.00000 0.00428 0.00429 1.90609 A15 2.00112 -0.00293 0.00000 -0.00214 -0.00214 1.99897 A16 1.89175 -0.00040 0.00000 -0.00316 -0.00316 1.88859 A17 1.88039 0.00055 0.00000 0.00014 0.00014 1.88052 A18 1.90406 0.00091 0.00000 0.00041 0.00041 1.90447 A19 2.03528 0.00000 0.00000 -0.00037 -0.00037 2.03492 A20 2.04460 0.00036 0.00000 -0.00134 -0.00134 2.04326 A21 1.87264 -0.00022 0.00000 0.00126 0.00126 1.87390 A22 1.89994 -0.00001 0.00000 -0.00156 -0.00156 1.89839 A23 1.93875 -0.00005 0.00000 -0.00016 -0.00016 1.93859 A24 1.92993 -0.00014 0.00000 0.00186 0.00186 1.93179 A25 1.90144 0.00002 0.00000 -0.00095 -0.00095 1.90048 A26 1.89458 0.00008 0.00000 0.00021 0.00021 1.89479 A27 1.89849 0.00011 0.00000 0.00057 0.00057 1.89906 A28 1.92890 -0.00005 0.00000 -0.00003 -0.00003 1.92887 A29 1.91488 0.00013 0.00000 0.00160 0.00160 1.91649 A30 1.93019 -0.00002 0.00000 -0.00082 -0.00082 1.92937 A31 1.89446 -0.00001 0.00000 0.00023 0.00023 1.89469 A32 1.89844 -0.00001 0.00000 -0.00053 -0.00053 1.89790 A33 1.89625 -0.00003 0.00000 -0.00045 -0.00045 1.89581 A34 1.91621 -0.00469 0.00000 -0.00098 -0.00098 1.91523 A35 1.72311 -0.00100 0.00000 0.00385 0.00385 1.72695 A36 1.94090 -0.00060 0.00000 -0.01259 -0.01259 1.92832 A37 1.79362 -0.00123 0.00000 -0.01894 -0.01894 1.77468 D1 -1.13842 -0.00098 0.00000 0.00091 0.00091 -1.13752 D2 1.02927 0.00009 0.00000 0.00278 0.00278 1.03205 D3 3.03958 0.00071 0.00000 0.00039 0.00039 3.03997 D4 0.95356 -0.00058 0.00000 0.00441 0.00441 0.95797 D5 3.12125 0.00048 0.00000 0.00627 0.00627 3.12753 D6 -1.15162 0.00111 0.00000 0.00388 0.00389 -1.14773 D7 3.06003 -0.00092 0.00000 0.00171 0.00171 3.06174 D8 -1.05546 0.00015 0.00000 0.00357 0.00358 -1.05188 D9 0.95485 0.00077 0.00000 0.00119 0.00119 0.95604 D10 2.63813 0.00007 0.00000 -0.01217 -0.01217 2.62596 D11 0.58831 -0.00051 0.00000 -0.01088 -0.01088 0.57744 D12 -1.55095 -0.00062 0.00000 -0.01318 -0.01318 -1.56413 D13 0.46624 0.00032 0.00000 -0.01406 -0.01406 0.45218 D14 -1.58358 -0.00026 0.00000 -0.01276 -0.01276 -1.59634 D15 2.56034 -0.00036 0.00000 -0.01506 -0.01506 2.54527 D16 -1.50326 -0.00004 0.00000 -0.01180 -0.01180 -1.51506 D17 2.73011 -0.00062 0.00000 -0.01051 -0.01051 2.71960 D18 0.59084 -0.00073 0.00000 -0.01281 -0.01281 0.57803 D19 3.01684 -0.00022 0.00000 0.00069 0.00069 3.01753 D20 -1.17790 -0.00018 0.00000 0.00197 0.00197 -1.17593 D21 0.91357 -0.00016 0.00000 0.00192 0.00192 0.91549 D22 -1.07795 0.00090 0.00000 0.00307 0.00307 -1.07488 D23 1.01049 0.00094 0.00000 0.00435 0.00435 1.01485 D24 3.10196 0.00096 0.00000 0.00430 0.00430 3.10627 D25 0.92998 -0.00075 0.00000 0.00200 0.00200 0.93198 D26 3.01843 -0.00071 0.00000 0.00328 0.00328 3.02171 D27 -1.17329 -0.00069 0.00000 0.00323 0.00323 -1.17006 D28 0.96853 0.00219 0.00000 0.00767 0.00767 0.97620 D29 -1.18766 0.00197 0.00000 0.00627 0.00627 -1.18139 D30 3.05163 0.00137 0.00000 0.00687 0.00687 3.05850 D31 -1.94608 0.00034 0.00000 0.01291 0.01291 -1.93317 D32 2.08399 0.00030 0.00000 0.01277 0.01277 2.09675 D33 0.14887 -0.00026 0.00000 0.01197 0.01198 0.16084 D34 -2.10425 -0.00030 0.00000 0.01183 0.01183 -2.09242 D35 2.19906 0.00005 0.00000 0.00851 0.00851 2.20757 D36 -0.05406 0.00002 0.00000 0.00837 0.00837 -0.04569 D37 0.98696 -0.00013 0.00000 0.00074 0.00074 0.98770 D38 3.08061 -0.00015 0.00000 -0.00153 -0.00153 3.07908 D39 -1.09288 -0.00014 0.00000 0.00033 0.00033 -1.09254 D40 -2.96322 0.00017 0.00000 -0.00027 -0.00027 -2.96349 D41 -0.86957 0.00015 0.00000 -0.00254 -0.00254 -0.87211 D42 1.24012 0.00017 0.00000 -0.00067 -0.00067 1.23945 D43 -0.86629 -0.00049 0.00000 0.00822 0.00822 -0.85807 D44 3.08887 -0.00060 0.00000 0.00871 0.00871 3.09757 D45 0.99496 0.00029 0.00000 -0.00116 -0.00116 0.99381 D46 -1.14316 -0.00499 0.00000 -0.46493 -0.46493 -1.60809 Item Value Threshold Converged? Maximum Force 0.004988 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.711890 0.001800 NO RMS Displacement 0.075964 0.001200 NO Predicted change in Energy=-1.554625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532557 1.539373 0.161809 2 1 0 1.681524 2.124860 -0.745396 3 1 0 0.678502 1.945687 0.694342 4 1 0 2.415190 1.637990 0.792804 5 6 0 1.324239 0.077352 -0.204762 6 6 0 0.016714 -0.155376 -1.011967 7 1 0 0.174576 -1.016183 -1.662855 8 1 0 -0.177054 0.713622 -1.638259 9 6 0 -1.211563 -0.438395 -0.157943 10 1 0 -0.680385 -0.340542 1.040532 11 6 0 -1.770615 -1.833471 -0.223765 12 1 0 -0.985852 -2.538473 0.045915 13 1 0 -2.604287 -1.953814 0.465174 14 1 0 -2.113371 -2.064638 -1.235439 15 6 0 2.521594 -0.466000 -0.965971 16 1 0 2.423125 -1.540855 -1.115908 17 1 0 2.588624 0.015531 -1.941267 18 1 0 3.442779 -0.272015 -0.418301 19 8 0 1.258746 -0.746790 0.968926 20 8 0 0.261498 -0.282543 1.811593 21 1 0 -1.931882 1.946969 0.782647 22 8 0 -2.278574 0.441442 -0.274930 23 8 0 -1.829717 1.785356 -0.162583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089958 0.000000 3 H 1.085399 1.763803 0.000000 4 H 1.089460 1.772391 1.766482 0.000000 5 C 1.521603 2.147610 2.171645 2.149630 0.000000 6 C 2.558847 2.835865 2.786381 3.496577 1.554143 7 H 3.421166 3.602607 3.818769 4.253851 2.154896 8 H 2.616272 2.498622 2.773263 3.672092 2.171090 9 C 3.397646 3.909646 3.159523 4.285864 2.588141 10 H 3.033702 3.853098 2.682027 3.682193 2.396646 11 C 4.736632 5.278044 4.595991 5.532217 3.637269 12 H 4.794230 5.430263 4.826824 5.437627 3.498843 13 H 5.422902 6.038977 5.102483 6.180902 4.473004 14 H 5.313566 5.673911 5.253696 6.191211 4.179423 15 C 2.504317 2.732568 3.459749 2.744337 1.519319 16 H 3.451590 3.758286 4.298452 3.707870 2.157853 17 H 2.803623 2.588862 3.784244 3.183960 2.148939 18 H 2.695664 2.992327 3.714486 2.484117 2.157746 19 O 2.439867 3.371056 2.767944 2.656230 1.435633 20 O 2.767084 3.788173 2.527281 3.060191 2.307516 21 H 3.543149 3.927246 2.611878 4.358051 3.882366 22 O 3.990101 4.328697 3.456377 4.960162 3.621843 23 O 3.386831 3.575437 2.655408 4.353587 3.586990 6 7 8 9 10 6 C 0.000000 7 H 1.090672 0.000000 8 H 1.088551 1.765354 0.000000 9 C 1.522537 2.126024 2.142121 0.000000 10 H 2.175543 2.914748 2.922418 1.314560 0.000000 11 C 2.575230 2.553960 3.320829 1.504363 2.239617 12 H 2.793458 2.565903 3.750562 2.121988 2.431764 13 H 3.505136 3.623499 4.175057 2.150454 2.575865 14 H 2.869231 2.552772 3.410325 2.149168 3.194683 15 C 2.524486 2.509351 3.020957 3.819703 3.780802 16 H 2.778699 2.372846 3.480868 3.917150 3.965193 17 H 2.739986 2.639994 2.868470 4.222287 4.438956 18 H 3.479075 3.575451 3.944993 4.664586 4.374171 19 O 2.411711 2.859068 3.315379 2.732649 1.982523 20 O 2.837002 3.552122 3.617478 2.464400 1.218623 21 H 3.381940 4.381543 3.234401 2.663368 2.620202 22 O 2.483498 3.173161 2.519748 1.387916 2.212724 23 O 2.810196 3.757211 2.461205 2.308074 2.699611 11 12 13 14 15 11 C 0.000000 12 H 1.088857 0.000000 13 H 1.088177 1.771140 0.000000 14 H 1.092887 1.771351 1.773518 0.000000 15 C 4.565513 4.197766 5.525978 4.910312 0.000000 16 H 4.297557 3.737138 5.286324 4.568198 1.089721 17 H 5.037021 4.821691 6.052735 5.189802 1.089755 18 H 5.445684 4.996509 6.338453 5.895084 1.089107 19 O 3.432262 3.016671 4.078444 4.238764 2.327542 20 O 3.267651 3.124536 3.580323 4.254441 3.585604 21 H 3.915431 4.642945 3.971023 4.494285 5.358501 22 O 2.331494 3.264041 2.528061 2.688922 4.933822 23 O 3.619827 4.410338 3.869811 4.006736 4.964670 16 17 18 19 20 16 H 0.000000 17 H 1.769447 0.000000 18 H 1.770961 1.769658 0.000000 19 O 2.516515 3.289214 2.630553 0.000000 20 O 3.850486 4.425869 3.884983 1.385684 0.000000 21 H 5.893683 5.620065 5.937436 4.179850 3.292471 22 O 5.171335 5.162140 5.767448 3.933409 3.365961 23 O 5.482625 5.081115 5.665456 4.150986 3.542140 21 22 23 21 H 0.000000 22 O 1.872239 0.000000 23 O 0.964374 1.421338 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555038 1.529699 0.130505 2 1 0 1.702127 2.095526 -0.789393 3 1 0 0.704803 1.950219 0.658098 4 1 0 2.440786 1.638232 0.755480 5 6 0 1.339842 0.061109 -0.204475 6 6 0 0.027952 -0.183619 -1.000976 7 1 0 0.179848 -1.058432 -1.634376 8 1 0 -0.165433 0.672797 -1.644481 9 6 0 -1.197572 -0.444169 -0.135919 10 1 0 -0.660783 -0.323230 1.057941 11 6 0 -1.761934 -1.838240 -0.170105 12 1 0 -0.978540 -2.540343 0.110884 13 1 0 -2.592999 -1.941063 0.524796 14 1 0 -2.109964 -2.089252 -1.175228 15 6 0 2.531874 -0.502469 -0.959304 16 1 0 2.428872 -1.579854 -1.086279 17 1 0 2.596352 -0.041698 -1.944748 18 1 0 3.456150 -0.300476 -0.419799 19 8 0 1.276538 -0.738051 0.986482 20 8 0 0.284682 -0.252594 1.823543 21 1 0 -1.905147 1.962996 0.757628 22 8 0 -2.261908 0.436966 -0.266691 23 8 0 -1.807721 1.781269 -0.184444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7976892 1.0021735 0.8921860 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.3466065676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.3305099598 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002505 0.002064 -0.003341 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146589098 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098956 0.000090172 0.000109290 2 1 0.000010339 -0.000016748 -0.000012248 3 1 -0.000201787 -0.000109225 -0.000107761 4 1 0.000093065 -0.000036189 -0.000048816 5 6 -0.000006661 0.000155265 -0.000100709 6 6 -0.000158627 -0.000034842 0.000076549 7 1 0.000013525 0.000002966 -0.000043041 8 1 0.000010292 -0.000015886 0.000114325 9 6 0.000973676 -0.000341424 -0.000290651 10 1 -0.000011882 -0.000027773 -0.000224494 11 6 0.000034822 -0.000005629 0.000018657 12 1 0.000000617 -0.000011112 -0.000004685 13 1 -0.000024561 -0.000025278 -0.000002946 14 1 -0.000013608 0.000000218 -0.000002822 15 6 -0.000017207 -0.000099668 0.000043543 16 1 0.000006423 -0.000012228 -0.000023089 17 1 0.000003320 0.000014484 0.000016417 18 1 -0.000001324 -0.000010486 0.000008346 19 8 -0.000085008 0.000083073 0.000196965 20 8 0.000133415 -0.000142121 0.000001161 21 1 -0.000297233 0.000111336 -0.000034731 22 8 -0.000657580 0.001230965 0.000561505 23 8 0.000294940 -0.000799870 -0.000250767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230965 RMS 0.000259644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828197 RMS 0.000184194 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17271 0.00138 0.00234 0.00304 0.00332 Eigenvalues --- 0.00771 0.01096 0.02023 0.03102 0.03648 Eigenvalues --- 0.03779 0.04231 0.04332 0.04438 0.04499 Eigenvalues --- 0.04550 0.04713 0.05539 0.05701 0.07333 Eigenvalues --- 0.07531 0.07862 0.10610 0.11987 0.12100 Eigenvalues --- 0.12269 0.12387 0.13140 0.14121 0.14215 Eigenvalues --- 0.14519 0.14845 0.15356 0.17088 0.17701 Eigenvalues --- 0.18528 0.19206 0.21987 0.22674 0.23551 Eigenvalues --- 0.25532 0.26510 0.27487 0.28065 0.29986 Eigenvalues --- 0.31238 0.31531 0.32276 0.32639 0.32947 Eigenvalues --- 0.33073 0.33172 0.33387 0.33476 0.33505 Eigenvalues --- 0.33740 0.33873 0.34721 0.42971 0.48452 Eigenvalues --- 0.61057 0.76253 1.33159 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 0.94438 -0.15947 -0.10090 0.08351 -0.06826 A11 D33 A34 A19 D36 1 -0.06697 -0.05979 -0.05359 -0.05244 0.05074 RFO step: Lambda0=9.330020642D-07 Lambda=-9.19770621D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02197861 RMS(Int)= 0.00060118 Iteration 2 RMS(Cart)= 0.00060663 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00000 0.00000 0.00007 0.00007 2.05979 R2 2.05111 0.00007 0.00000 -0.00018 -0.00018 2.05093 R3 2.05878 0.00004 0.00000 0.00011 0.00011 2.05889 R4 2.87541 -0.00011 0.00000 -0.00039 -0.00039 2.87502 R5 2.93691 -0.00024 0.00000 -0.00012 -0.00012 2.93678 R6 2.87110 0.00001 0.00000 -0.00026 -0.00026 2.87083 R7 2.71295 0.00003 0.00000 0.00029 0.00029 2.71325 R8 2.06107 0.00003 0.00000 -0.00005 -0.00005 2.06102 R9 2.05706 -0.00008 0.00000 -0.00026 -0.00026 2.05681 R10 2.87718 -0.00029 0.00000 -0.00257 -0.00257 2.87460 R11 2.84283 0.00004 0.00000 0.00003 0.00003 2.84287 R12 2.62278 0.00083 0.00000 0.00513 0.00513 2.62792 R13 2.30286 0.00015 0.00000 -0.00112 -0.00112 2.30175 R14 2.05764 0.00001 0.00000 -0.00004 -0.00004 2.05760 R15 2.05636 0.00002 0.00000 0.00016 0.00016 2.05651 R16 2.06526 0.00001 0.00000 0.00001 0.00001 2.06527 R17 2.05927 0.00001 0.00000 0.00001 0.00001 2.05928 R18 2.05934 -0.00001 0.00000 0.00000 0.00000 2.05934 R19 2.05811 0.00000 0.00000 0.00000 0.00000 2.05812 R20 2.61856 -0.00028 0.00000 0.00032 0.00032 2.61888 R21 1.82240 0.00002 0.00000 -0.00066 -0.00066 1.82174 R22 2.68594 -0.00067 0.00000 -0.00344 -0.00344 2.68250 A1 1.89107 0.00008 0.00000 0.00024 0.00024 1.89130 A2 1.89940 0.00000 0.00000 0.00003 0.00003 1.89943 A3 1.91169 0.00000 0.00000 -0.00043 -0.00043 1.91126 A4 1.89592 0.00019 0.00000 0.00312 0.00312 1.89904 A5 1.94998 -0.00027 0.00000 -0.00274 -0.00274 1.94723 A6 1.91497 0.00000 0.00000 -0.00013 -0.00013 1.91484 A7 1.96513 -0.00032 0.00000 -0.00112 -0.00112 1.96401 A8 1.93524 0.00013 0.00000 0.00202 0.00202 1.93726 A9 1.94000 0.00013 0.00000 0.00023 0.00023 1.94023 A10 1.92757 0.00024 0.00000 -0.00005 -0.00005 1.92752 A11 1.87578 -0.00005 0.00000 -0.00087 -0.00087 1.87491 A12 1.81343 -0.00011 0.00000 -0.00021 -0.00021 1.81321 A13 1.88218 0.00022 0.00000 -0.00008 -0.00008 1.88210 A14 1.90609 0.00011 0.00000 -0.00125 -0.00124 1.90484 A15 1.99897 -0.00064 0.00000 -0.00218 -0.00218 1.99679 A16 1.88859 -0.00006 0.00000 0.00027 0.00026 1.88885 A17 1.88052 0.00027 0.00000 0.00141 0.00141 1.88194 A18 1.90447 0.00013 0.00000 0.00195 0.00195 1.90642 A19 2.03492 0.00012 0.00000 0.00086 0.00086 2.03578 A20 2.04326 -0.00013 0.00000 0.00199 0.00199 2.04526 A21 1.87390 0.00007 0.00000 -0.00196 -0.00196 1.87195 A22 1.89839 0.00001 0.00000 0.00004 0.00004 1.89842 A23 1.93859 0.00004 0.00000 0.00041 0.00041 1.93900 A24 1.93179 -0.00001 0.00000 0.00005 0.00005 1.93184 A25 1.90048 -0.00001 0.00000 -0.00054 -0.00054 1.89995 A26 1.89479 0.00000 0.00000 0.00037 0.00037 1.89516 A27 1.89906 -0.00002 0.00000 -0.00034 -0.00034 1.89872 A28 1.92887 0.00003 0.00000 0.00050 0.00050 1.92938 A29 1.91649 -0.00002 0.00000 0.00010 0.00010 1.91658 A30 1.92937 -0.00001 0.00000 -0.00053 -0.00053 1.92883 A31 1.89469 0.00000 0.00000 0.00013 0.00013 1.89482 A32 1.89790 -0.00001 0.00000 -0.00009 -0.00009 1.89781 A33 1.89581 0.00000 0.00000 -0.00011 -0.00011 1.89569 A34 1.91523 -0.00021 0.00000 0.00053 0.00053 1.91577 A35 1.72695 -0.00038 0.00000 0.00088 0.00088 1.72783 A36 1.92832 -0.00038 0.00000 -0.00010 -0.00010 1.92822 A37 1.77468 0.00001 0.00000 -0.00193 -0.00193 1.77275 D1 -1.13752 -0.00011 0.00000 -0.00105 -0.00105 -1.13857 D2 1.03205 0.00006 0.00000 -0.00041 -0.00041 1.03164 D3 3.03997 0.00008 0.00000 0.00068 0.00068 3.04065 D4 0.95797 -0.00018 0.00000 -0.00280 -0.00280 0.95517 D5 3.12753 -0.00001 0.00000 -0.00215 -0.00215 3.12537 D6 -1.14773 0.00001 0.00000 -0.00106 -0.00106 -1.14879 D7 3.06174 -0.00011 0.00000 -0.00075 -0.00075 3.06099 D8 -1.05188 0.00006 0.00000 -0.00010 -0.00010 -1.05199 D9 0.95604 0.00008 0.00000 0.00099 0.00099 0.95703 D10 2.62596 0.00011 0.00000 0.02063 0.02063 2.64659 D11 0.57744 0.00000 0.00000 0.02103 0.02103 0.59847 D12 -1.56413 0.00020 0.00000 0.02098 0.02098 -1.54315 D13 0.45218 -0.00001 0.00000 0.01885 0.01885 0.47103 D14 -1.59634 -0.00011 0.00000 0.01925 0.01925 -1.57709 D15 2.54527 0.00009 0.00000 0.01920 0.01920 2.56448 D16 -1.51506 0.00003 0.00000 0.01959 0.01959 -1.49547 D17 2.71960 -0.00007 0.00000 0.01999 0.01999 2.73960 D18 0.57803 0.00013 0.00000 0.01994 0.01994 0.59798 D19 3.01753 0.00011 0.00000 0.00304 0.00304 3.02056 D20 -1.17593 0.00011 0.00000 0.00358 0.00358 -1.17235 D21 0.91549 0.00010 0.00000 0.00317 0.00317 0.91866 D22 -1.07488 -0.00003 0.00000 0.00302 0.00302 -1.07186 D23 1.01485 -0.00003 0.00000 0.00357 0.00357 1.01842 D24 3.10627 -0.00004 0.00000 0.00316 0.00316 3.10942 D25 0.93198 -0.00004 0.00000 0.00188 0.00188 0.93387 D26 3.02171 -0.00004 0.00000 0.00243 0.00243 3.02414 D27 -1.17006 -0.00005 0.00000 0.00202 0.00202 -1.16804 D28 0.97620 0.00002 0.00000 -0.00583 -0.00583 0.97037 D29 -1.18139 0.00037 0.00000 -0.00400 -0.00400 -1.18539 D30 3.05850 0.00017 0.00000 -0.00346 -0.00346 3.05504 D31 -1.93317 -0.00007 0.00000 -0.01725 -0.01725 -1.95042 D32 2.09675 -0.00017 0.00000 -0.01725 -0.01725 2.07950 D33 0.16084 0.00000 0.00000 -0.01773 -0.01773 0.14312 D34 -2.09242 -0.00011 0.00000 -0.01773 -0.01773 -2.11015 D35 2.20757 0.00014 0.00000 -0.01557 -0.01557 2.19200 D36 -0.04569 0.00003 0.00000 -0.01558 -0.01558 -0.06126 D37 0.98770 -0.00001 0.00000 0.00267 0.00267 0.99037 D38 3.07908 0.00001 0.00000 0.00228 0.00228 3.08136 D39 -1.09254 0.00000 0.00000 0.00216 0.00216 -1.09039 D40 -2.96349 -0.00001 0.00000 0.00438 0.00438 -2.95911 D41 -0.87211 0.00000 0.00000 0.00399 0.00399 -0.86812 D42 1.23945 0.00000 0.00000 0.00387 0.00387 1.24332 D43 -0.85807 0.00030 0.00000 0.03192 0.03192 -0.82615 D44 3.09757 0.00016 0.00000 0.03082 0.03082 3.12840 D45 0.99381 -0.00009 0.00000 -0.01211 -0.01211 0.98170 D46 -1.60809 -0.00057 0.00000 -0.09672 -0.09672 -1.70482 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.098331 0.001800 NO RMS Displacement 0.022192 0.001200 NO Predicted change in Energy=-4.630726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520959 1.533551 0.171310 2 1 0 1.661475 2.126698 -0.732303 3 1 0 0.661601 1.924400 0.706686 4 1 0 2.404035 1.637376 0.800953 5 6 0 1.328077 0.072146 -0.205165 6 6 0 0.020429 -0.167851 -1.009909 7 1 0 0.178001 -1.034883 -1.652511 8 1 0 -0.171769 0.695492 -1.644215 9 6 0 -1.204975 -0.441274 -0.151073 10 1 0 -0.665694 -0.353805 1.044424 11 6 0 -1.779430 -1.830043 -0.218042 12 1 0 -1.001609 -2.544150 0.047687 13 1 0 -2.612072 -1.943291 0.473472 14 1 0 -2.128337 -2.055180 -1.228981 15 6 0 2.528049 -0.455036 -0.973315 16 1 0 2.438251 -1.529298 -1.132668 17 1 0 2.589725 0.035802 -1.944316 18 1 0 3.448452 -0.258394 -0.425277 19 8 0 1.273249 -0.761205 0.962743 20 8 0 0.277266 -0.309891 1.814162 21 1 0 -1.961077 1.999003 0.742693 22 8 0 -2.267105 0.450026 -0.257497 23 8 0 -1.801133 1.788894 -0.184461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089993 0.000000 3 H 1.085304 1.763904 0.000000 4 H 1.089519 1.772486 1.768429 0.000000 5 C 1.521395 2.147140 2.169448 2.149395 0.000000 6 C 2.557663 2.834617 2.781243 3.495661 1.554078 7 H 3.424429 3.611519 3.815368 4.256251 2.154762 8 H 2.619886 2.498142 2.780549 3.674337 2.170015 9 C 3.381506 3.892151 3.133092 4.272246 2.585127 10 H 3.017597 3.837365 2.658194 3.667058 2.391240 11 C 4.728417 5.268784 4.572701 5.528356 3.643500 12 H 4.796486 5.432975 4.813365 5.445270 3.512318 13 H 5.409406 6.023446 5.072510 6.171689 4.477422 14 H 5.306333 5.665463 5.231407 6.188537 4.185752 15 C 2.505768 2.733932 3.459442 2.746196 1.519180 16 H 3.452945 3.758987 4.297410 3.710510 2.158094 17 H 2.803816 2.588913 3.783156 3.183712 2.148889 18 H 2.698557 2.996033 3.716512 2.487647 2.157242 19 O 2.440006 3.371036 2.766252 2.656697 1.435788 20 O 2.764781 3.786487 2.523147 3.056400 2.308211 21 H 3.559172 3.913413 2.623987 4.380453 3.928072 22 O 3.963248 4.297721 3.417711 4.934538 3.615366 23 O 3.350831 3.521916 2.622511 4.321739 3.569259 6 7 8 9 10 6 C 0.000000 7 H 1.090647 0.000000 8 H 1.088415 1.765391 0.000000 9 C 1.521175 2.125867 2.142248 0.000000 10 H 2.173850 2.906741 2.928099 1.314415 0.000000 11 C 2.574767 2.553725 3.316153 1.504382 2.239086 12 H 2.794613 2.561257 3.747859 2.122016 2.429801 13 H 3.504663 3.623467 4.171672 2.150821 2.576982 14 H 2.868309 2.557260 3.400997 2.149227 3.194115 15 C 2.524277 2.514012 3.010455 3.822531 3.779089 16 H 2.777494 2.371374 3.467503 3.926885 3.969381 17 H 2.741510 2.654794 2.855014 4.224106 4.436452 18 H 3.478698 3.578392 3.937221 4.665085 4.369819 19 O 2.411013 2.848512 3.317570 2.735788 1.982964 20 O 2.839281 3.543062 3.629435 2.465046 1.218031 21 H 3.419538 4.417819 3.255472 2.706558 2.702733 22 O 2.486103 3.182697 2.524613 1.390633 2.214873 23 O 2.797910 3.747780 2.445656 2.308716 2.718555 11 12 13 14 15 11 C 0.000000 12 H 1.088836 0.000000 13 H 1.088260 1.770852 0.000000 14 H 1.092895 1.771578 1.773376 0.000000 15 C 4.584262 4.226740 5.543369 4.930291 0.000000 16 H 4.326178 3.775685 5.315716 4.597778 1.089723 17 H 5.054791 4.849939 6.068047 5.209993 1.089755 18 H 5.462946 5.025079 6.354257 5.913963 1.089108 19 O 3.443184 3.031699 4.090530 4.248390 2.327356 20 O 3.266606 3.122158 3.579626 4.253667 3.585683 21 H 3.951912 4.695088 4.004742 4.511306 5.396226 22 O 2.331974 3.264921 2.526120 2.690556 4.932042 23 O 3.619159 4.412301 3.875526 3.996873 4.939568 16 17 18 19 20 16 H 0.000000 17 H 1.769535 0.000000 18 H 1.770906 1.769588 0.000000 19 O 2.517528 3.289273 2.628864 0.000000 20 O 3.852353 4.426413 3.882545 1.385850 0.000000 21 H 5.943062 5.637728 5.976872 4.257703 3.389575 22 O 5.179192 5.158075 5.761736 3.935756 3.367948 23 O 5.466431 5.044805 5.639816 4.155828 3.566390 21 22 23 21 H 0.000000 22 O 1.869055 0.000000 23 O 0.964025 1.419519 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534791 1.527136 0.168621 2 1 0 1.672474 2.118149 -0.736824 3 1 0 0.678536 1.920732 0.706946 4 1 0 2.420815 1.630565 0.794173 5 6 0 1.337474 0.065330 -0.203981 6 6 0 0.025854 -0.173819 -1.002491 7 1 0 0.178954 -1.042473 -1.643982 8 1 0 -0.167476 0.688583 -1.637734 9 6 0 -1.196292 -0.443123 -0.137732 10 1 0 -0.651608 -0.354225 1.055207 11 6 0 -1.773681 -1.830924 -0.199311 12 1 0 -0.996066 -2.545970 0.064485 13 1 0 -2.603498 -1.941151 0.496076 14 1 0 -2.127447 -2.057475 -1.208244 15 6 0 2.533059 -0.465731 -0.976289 16 1 0 2.440515 -1.540146 -1.133024 17 1 0 2.591413 0.022985 -1.948563 18 1 0 3.456229 -0.269724 -0.432695 19 8 0 1.286178 -0.765506 0.965877 20 8 0 0.294800 -0.310531 1.820716 21 1 0 -1.943813 2.000435 0.754287 22 8 0 -2.257176 0.449989 -0.241347 23 8 0 -1.788336 1.788110 -0.173122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7940546 1.0048398 0.8927990 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4359222884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.4198568446 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010294 -0.000608 0.000024 Ang= -1.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146629538 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077285 -0.000030302 -0.000061480 2 1 -0.000002860 0.000015247 0.000004119 3 1 0.000074318 0.000033317 0.000044036 4 1 -0.000041174 0.000016103 0.000023718 5 6 -0.000027588 -0.000098665 0.000090084 6 6 0.000064835 0.000038011 -0.000023656 7 1 0.000001589 0.000002897 0.000001317 8 1 -0.000008933 0.000010720 -0.000045867 9 6 -0.000412717 0.000145781 0.000057679 10 1 -0.000023935 0.000040788 0.000075050 11 6 -0.000018764 0.000010570 -0.000018181 12 1 -0.000000760 0.000003797 0.000001959 13 1 0.000009002 0.000009077 0.000005400 14 1 -0.000001247 -0.000003354 -0.000002056 15 6 0.000005114 0.000036522 -0.000010656 16 1 -0.000006262 0.000003934 0.000007758 17 1 0.000003254 -0.000000864 -0.000013332 18 1 0.000005622 0.000000336 -0.000002659 19 8 -0.000007165 0.000001736 -0.000063334 20 8 -0.000012508 0.000055164 -0.000100363 21 1 -0.000062946 0.000000665 -0.000047506 22 8 0.000296445 -0.000583624 -0.000061158 23 8 0.000089394 0.000292141 0.000139126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583624 RMS 0.000109230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434767 RMS 0.000081498 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17266 0.00147 0.00242 0.00311 0.00330 Eigenvalues --- 0.00687 0.01089 0.02017 0.03103 0.03648 Eigenvalues --- 0.03781 0.04232 0.04333 0.04438 0.04499 Eigenvalues --- 0.04550 0.04710 0.05539 0.05701 0.07328 Eigenvalues --- 0.07531 0.07862 0.10601 0.11987 0.12100 Eigenvalues --- 0.12263 0.12385 0.13141 0.14121 0.14215 Eigenvalues --- 0.14511 0.14841 0.15356 0.17079 0.17710 Eigenvalues --- 0.18530 0.19206 0.21987 0.22675 0.23548 Eigenvalues --- 0.25537 0.26476 0.27492 0.28096 0.29988 Eigenvalues --- 0.31245 0.31536 0.32278 0.32644 0.32947 Eigenvalues --- 0.33073 0.33172 0.33387 0.33477 0.33505 Eigenvalues --- 0.33741 0.33876 0.34726 0.42997 0.48456 Eigenvalues --- 0.61067 0.76257 1.33386 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 -0.94448 0.15901 0.10083 -0.08449 0.06839 A11 D33 A34 A19 D36 1 0.06666 0.05951 0.05322 0.05230 -0.05127 RFO step: Lambda0=3.225290506D-08 Lambda=-6.50764188D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514305 RMS(Int)= 0.00002564 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05979 0.00000 0.00000 0.00003 0.00003 2.05982 R2 2.05093 -0.00003 0.00000 0.00005 0.00005 2.05098 R3 2.05889 -0.00002 0.00000 -0.00003 -0.00003 2.05886 R4 2.87502 0.00005 0.00000 0.00013 0.00013 2.87515 R5 2.93678 0.00005 0.00000 -0.00007 -0.00007 2.93671 R6 2.87083 0.00000 0.00000 0.00006 0.00006 2.87090 R7 2.71325 -0.00013 0.00000 -0.00030 -0.00030 2.71295 R8 2.06102 0.00000 0.00000 0.00006 0.00006 2.06108 R9 2.05681 0.00004 0.00000 0.00009 0.00009 2.05690 R10 2.87460 0.00015 0.00000 0.00079 0.00079 2.87540 R11 2.84287 -0.00001 0.00000 0.00004 0.00004 2.84291 R12 2.62792 -0.00043 0.00000 -0.00170 -0.00170 2.62621 R13 2.30175 -0.00003 0.00000 -0.00017 -0.00017 2.30158 R14 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R15 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05650 R16 2.06527 0.00000 0.00000 0.00001 0.00001 2.06528 R17 2.05928 0.00000 0.00000 0.00002 0.00002 2.05930 R18 2.05934 0.00001 0.00000 0.00002 0.00002 2.05936 R19 2.05812 0.00000 0.00000 0.00002 0.00002 2.05813 R20 2.61888 0.00004 0.00000 -0.00021 -0.00021 2.61867 R21 1.82174 -0.00004 0.00000 -0.00016 -0.00016 1.82158 R22 2.68250 0.00029 0.00000 0.00165 0.00165 2.68415 A1 1.89130 -0.00003 0.00000 0.00005 0.00005 1.89135 A2 1.89943 -0.00001 0.00000 0.00000 0.00000 1.89943 A3 1.91126 0.00001 0.00000 0.00005 0.00005 1.91130 A4 1.89904 -0.00007 0.00000 -0.00044 -0.00044 1.89860 A5 1.94723 0.00008 0.00000 0.00032 0.00032 1.94755 A6 1.91484 0.00001 0.00000 0.00002 0.00002 1.91487 A7 1.96401 0.00016 0.00000 0.00018 0.00018 1.96419 A8 1.93726 -0.00009 0.00000 -0.00035 -0.00035 1.93691 A9 1.94023 -0.00005 0.00000 0.00006 0.00006 1.94029 A10 1.92752 -0.00007 0.00000 0.00006 0.00006 1.92759 A11 1.87491 -0.00006 0.00000 -0.00018 -0.00018 1.87473 A12 1.81321 0.00009 0.00000 0.00023 0.00023 1.81345 A13 1.88210 -0.00006 0.00000 -0.00014 -0.00014 1.88196 A14 1.90484 -0.00003 0.00000 0.00055 0.00055 1.90539 A15 1.99679 0.00017 0.00000 0.00015 0.00015 1.99694 A16 1.88885 0.00001 0.00000 -0.00027 -0.00027 1.88859 A17 1.88194 -0.00011 0.00000 -0.00034 -0.00034 1.88160 A18 1.90642 0.00001 0.00000 0.00001 0.00001 1.90643 A19 2.03578 -0.00006 0.00000 -0.00040 -0.00040 2.03538 A20 2.04526 0.00007 0.00000 -0.00056 -0.00056 2.04470 A21 1.87195 -0.00005 0.00000 0.00011 0.00011 1.87206 A22 1.89842 0.00000 0.00000 -0.00013 -0.00013 1.89830 A23 1.93900 -0.00002 0.00000 -0.00010 -0.00010 1.93890 A24 1.93184 0.00001 0.00000 0.00013 0.00013 1.93198 A25 1.89995 0.00000 0.00000 0.00005 0.00005 1.90000 A26 1.89516 0.00000 0.00000 -0.00004 -0.00004 1.89511 A27 1.89872 0.00001 0.00000 0.00009 0.00009 1.89881 A28 1.92938 -0.00002 0.00000 -0.00011 -0.00011 1.92927 A29 1.91658 0.00001 0.00000 0.00003 0.00003 1.91662 A30 1.92883 0.00001 0.00000 0.00010 0.00010 1.92894 A31 1.89482 0.00000 0.00000 -0.00004 -0.00004 1.89479 A32 1.89781 0.00000 0.00000 -0.00001 -0.00001 1.89780 A33 1.89569 -0.00001 0.00000 0.00001 0.00001 1.89571 A34 1.91577 -0.00015 0.00000 -0.00046 -0.00046 1.91531 A35 1.72783 0.00019 0.00000 0.00026 0.00026 1.72808 A36 1.92822 0.00020 0.00000 -0.00055 -0.00055 1.92767 A37 1.77275 -0.00003 0.00000 -0.00100 -0.00100 1.77175 D1 -1.13857 0.00001 0.00000 -0.00253 -0.00253 -1.14110 D2 1.03164 -0.00003 0.00000 -0.00258 -0.00258 1.02906 D3 3.04065 0.00000 0.00000 -0.00246 -0.00246 3.03819 D4 0.95517 0.00004 0.00000 -0.00224 -0.00224 0.95293 D5 3.12537 0.00000 0.00000 -0.00229 -0.00229 3.12309 D6 -1.14879 0.00003 0.00000 -0.00217 -0.00217 -1.15096 D7 3.06099 0.00001 0.00000 -0.00257 -0.00257 3.05842 D8 -1.05199 -0.00003 0.00000 -0.00262 -0.00262 -1.05461 D9 0.95703 0.00000 0.00000 -0.00250 -0.00250 0.95453 D10 2.64659 -0.00005 0.00000 -0.00302 -0.00302 2.64357 D11 0.59847 -0.00002 0.00000 -0.00292 -0.00292 0.59555 D12 -1.54315 -0.00012 0.00000 -0.00346 -0.00346 -1.54660 D13 0.47103 0.00000 0.00000 -0.00275 -0.00275 0.46828 D14 -1.57709 0.00003 0.00000 -0.00265 -0.00265 -1.57974 D15 2.56448 -0.00008 0.00000 -0.00318 -0.00318 2.56129 D16 -1.49547 -0.00004 0.00000 -0.00296 -0.00296 -1.49842 D17 2.73960 -0.00001 0.00000 -0.00286 -0.00286 2.73674 D18 0.59798 -0.00012 0.00000 -0.00339 -0.00339 0.59458 D19 3.02056 -0.00005 0.00000 -0.00073 -0.00073 3.01983 D20 -1.17235 -0.00005 0.00000 -0.00083 -0.00083 -1.17318 D21 0.91866 -0.00005 0.00000 -0.00072 -0.00072 0.91794 D22 -1.07186 0.00004 0.00000 -0.00071 -0.00071 -1.07256 D23 1.01842 0.00004 0.00000 -0.00080 -0.00080 1.01762 D24 3.10942 0.00005 0.00000 -0.00070 -0.00070 3.10873 D25 0.93387 0.00000 0.00000 -0.00077 -0.00077 0.93310 D26 3.02414 -0.00001 0.00000 -0.00086 -0.00086 3.02328 D27 -1.16804 0.00000 0.00000 -0.00076 -0.00076 -1.16879 D28 0.97037 0.00000 0.00000 -0.00017 -0.00017 0.97020 D29 -1.18539 -0.00014 0.00000 -0.00031 -0.00031 -1.18569 D30 3.05504 -0.00007 0.00000 -0.00041 -0.00041 3.05463 D31 -1.95042 0.00002 0.00000 0.00408 0.00408 -1.94634 D32 2.07950 0.00008 0.00000 0.00492 0.00492 2.08442 D33 0.14312 -0.00003 0.00000 0.00375 0.00375 0.14687 D34 -2.11015 0.00003 0.00000 0.00460 0.00460 -2.10555 D35 2.19200 -0.00007 0.00000 0.00325 0.00325 2.19525 D36 -0.06126 -0.00001 0.00000 0.00409 0.00409 -0.05717 D37 0.99037 0.00000 0.00000 -0.00067 -0.00067 0.98970 D38 3.08136 -0.00001 0.00000 -0.00076 -0.00076 3.08061 D39 -1.09039 0.00000 0.00000 -0.00062 -0.00062 -1.09101 D40 -2.95911 0.00001 0.00000 -0.00173 -0.00173 -2.96084 D41 -0.86812 0.00000 0.00000 -0.00181 -0.00181 -0.86993 D42 1.24332 0.00000 0.00000 -0.00167 -0.00167 1.24165 D43 -0.82615 -0.00017 0.00000 -0.00773 -0.00773 -0.83388 D44 3.12840 -0.00010 0.00000 -0.00676 -0.00676 3.12164 D45 0.98170 -0.00003 0.00000 0.00210 0.00210 0.98380 D46 -1.70482 -0.00012 0.00000 -0.01118 -0.01118 -1.71599 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.037031 0.001800 NO RMS Displacement 0.005144 0.001200 NO Predicted change in Energy=-3.237691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524971 1.533258 0.170519 2 1 0 1.669559 2.125427 -0.733112 3 1 0 0.665754 1.927339 0.703802 4 1 0 2.406761 1.634789 0.802307 5 6 0 1.328505 0.072144 -0.205504 6 6 0 0.020401 -0.165169 -1.010228 7 1 0 0.177230 -1.030989 -1.654694 8 1 0 -0.171851 0.699397 -1.642933 9 6 0 -1.205220 -0.440194 -0.151469 10 1 0 -0.666846 -0.350038 1.044296 11 6 0 -1.776753 -1.830213 -0.218015 12 1 0 -0.997314 -2.542500 0.047862 13 1 0 -2.609026 -1.944947 0.473688 14 1 0 -2.125260 -2.056513 -1.228835 15 6 0 2.527445 -0.457760 -0.973461 16 1 0 2.435611 -1.531990 -1.131936 17 1 0 2.589818 0.032155 -1.944896 18 1 0 3.448347 -0.262399 -0.425783 19 8 0 1.271476 -0.760654 0.962498 20 8 0 0.276601 -0.306080 1.813295 21 1 0 -1.980674 1.997010 0.745918 22 8 0 -2.268212 0.448384 -0.260245 23 8 0 -1.804957 1.788630 -0.178679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090008 0.000000 3 H 1.085331 1.763968 0.000000 4 H 1.089504 1.772485 1.768161 0.000000 5 C 1.521462 2.147245 2.169752 2.149460 0.000000 6 C 2.557840 2.836079 2.780821 3.495689 1.554038 7 H 3.423912 3.611000 3.814822 4.256059 2.154644 8 H 2.619759 2.500425 2.777875 3.674697 2.170419 9 C 3.384100 3.896803 3.136438 4.273365 2.585570 10 H 3.018999 3.840038 2.660489 3.666764 2.392000 11 C 4.729194 5.271572 4.575454 5.527122 3.641668 12 H 4.794660 5.432464 4.814094 5.441199 3.508559 13 H 5.411077 6.027487 5.076586 6.170949 4.475947 14 H 5.307432 5.668776 5.234111 6.187929 4.184123 15 C 2.505553 2.732507 3.459451 2.747122 1.519215 16 H 3.452738 3.758005 4.297590 3.710878 2.158056 17 H 2.803960 2.587874 3.782770 3.185761 2.148952 18 H 2.698025 2.993368 3.716684 2.488459 2.157353 19 O 2.439985 3.370910 2.767513 2.655688 1.435630 20 O 2.764111 3.786390 2.524000 3.053956 2.307619 21 H 3.582693 3.940586 2.647679 4.402722 3.944740 22 O 3.968721 4.306056 3.424157 4.938820 3.616756 23 O 3.357912 3.534556 2.627247 4.327189 3.572902 6 7 8 9 10 6 C 0.000000 7 H 1.090677 0.000000 8 H 1.088462 1.765285 0.000000 9 C 1.521596 2.126004 2.142659 0.000000 10 H 2.174295 2.908730 2.927036 1.314469 0.000000 11 C 2.574827 2.553596 3.317383 1.504403 2.239697 12 H 2.794101 2.561818 3.748342 2.121944 2.430839 13 H 3.504783 3.623334 4.172824 2.150761 2.577090 14 H 2.868595 2.556270 3.403282 2.149344 3.194708 15 C 2.524328 2.513201 3.012209 3.822141 3.779741 16 H 2.777814 2.371616 3.469735 3.925427 3.969665 17 H 2.741249 2.652371 2.857133 4.223956 4.437026 18 H 3.478770 3.577871 3.938571 4.665034 4.370770 19 O 2.410693 2.849588 3.317110 2.734528 1.983026 20 O 2.838623 3.544336 3.627342 2.464564 1.217943 21 H 3.429777 4.425863 3.265311 2.710461 2.706253 22 O 2.485291 3.180129 2.523800 1.389732 2.214425 23 O 2.800131 3.749391 2.448980 2.308264 2.713828 11 12 13 14 15 11 C 0.000000 12 H 1.088838 0.000000 13 H 1.088253 1.770879 0.000000 14 H 1.092899 1.771553 1.773432 0.000000 15 C 4.580441 4.220564 5.539792 4.926347 0.000000 16 H 4.320671 3.768027 5.310077 4.591956 1.089733 17 H 5.051482 4.844321 6.065184 5.206461 1.089767 18 H 5.459201 5.018675 6.350731 5.910063 1.089118 19 O 3.439370 3.026374 4.086537 4.244881 2.327475 20 O 3.265802 3.121087 3.578725 4.252942 3.585431 21 H 3.952010 4.696959 4.000995 4.511276 5.413436 22 O 2.331377 3.264276 2.526429 2.689444 4.932352 23 O 3.619166 4.411608 3.874494 3.998818 4.944457 16 17 18 19 20 16 H 0.000000 17 H 1.769529 0.000000 18 H 1.770917 1.769615 0.000000 19 O 2.517305 3.289303 2.629515 0.000000 20 O 3.852086 4.425989 3.882699 1.385738 0.000000 21 H 5.956824 5.656017 5.996005 4.269438 3.396882 22 O 5.177613 5.158658 5.762956 3.935260 3.368213 23 O 5.469701 5.051611 5.644908 4.155187 3.562114 21 22 23 21 H 0.000000 22 O 1.869033 0.000000 23 O 0.963939 1.420393 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537742 1.528391 0.163266 2 1 0 1.679501 2.115381 -0.744183 3 1 0 0.681025 1.926390 0.697661 4 1 0 2.422073 1.632422 0.791083 5 6 0 1.338206 0.065439 -0.203891 6 6 0 0.026747 -0.174848 -1.002246 7 1 0 0.180129 -1.044402 -1.642502 8 1 0 -0.166984 0.686416 -1.638990 9 6 0 -1.195858 -0.443726 -0.137263 10 1 0 -0.652778 -0.347556 1.055902 11 6 0 -1.769185 -1.833445 -0.193902 12 1 0 -0.989518 -2.545129 0.072916 13 1 0 -2.598912 -1.943405 0.501625 14 1 0 -2.121839 -2.064947 -1.202103 15 6 0 2.533588 -0.470066 -0.973509 16 1 0 2.439951 -1.545053 -1.125672 17 1 0 2.592758 0.014389 -1.947878 18 1 0 3.456811 -0.272716 -0.430472 19 8 0 1.284758 -0.760812 0.968920 20 8 0 0.293676 -0.300407 1.821008 21 1 0 -1.965141 1.999287 0.749578 22 8 0 -2.258275 0.445437 -0.246870 23 8 0 -1.793222 1.785590 -0.174519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7949453 1.0042102 0.8925379 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.3981064555 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.3820549586 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001714 0.000208 -0.000450 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146633108 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000455 -0.000004482 -0.000010509 2 1 -0.000001782 -0.000000917 0.000000138 3 1 0.000010212 0.000006452 0.000007730 4 1 0.000000068 0.000001467 -0.000000177 5 6 0.000006061 -0.000004646 -0.000013704 6 6 0.000006308 -0.000013339 -0.000007277 7 1 -0.000001861 0.000015486 -0.000016640 8 1 -0.000005147 0.000012107 0.000010958 9 6 -0.000008496 0.000019205 0.000008247 10 1 -0.000008554 -0.000017592 -0.000017242 11 6 0.000006729 -0.000000366 0.000008467 12 1 0.000001573 0.000000710 -0.000000845 13 1 0.000002204 -0.000000181 0.000000731 14 1 0.000001238 0.000000044 0.000000549 15 6 -0.000000608 -0.000007683 0.000002190 16 1 0.000000833 0.000000797 0.000000499 17 1 -0.000000887 -0.000000992 0.000000101 18 1 -0.000001143 0.000001680 -0.000000677 19 8 -0.000001325 0.000007726 0.000010179 20 8 0.000009971 -0.000002593 0.000026513 21 1 -0.000019147 -0.000000872 -0.000011748 22 8 -0.000003978 0.000038257 -0.000005036 23 8 0.000008184 -0.000050266 0.000007551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050266 RMS 0.000011227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051349 RMS 0.000011261 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17252 0.00124 0.00229 0.00301 0.00336 Eigenvalues --- 0.00520 0.01081 0.02004 0.03105 0.03649 Eigenvalues --- 0.03781 0.04229 0.04333 0.04438 0.04495 Eigenvalues --- 0.04549 0.04707 0.05539 0.05701 0.07321 Eigenvalues --- 0.07530 0.07862 0.10595 0.11986 0.12101 Eigenvalues --- 0.12252 0.12383 0.13141 0.14118 0.14214 Eigenvalues --- 0.14501 0.14838 0.15357 0.17103 0.17710 Eigenvalues --- 0.18531 0.19207 0.21987 0.22675 0.23536 Eigenvalues --- 0.25544 0.26460 0.27497 0.28129 0.29981 Eigenvalues --- 0.31246 0.31560 0.32281 0.32648 0.32947 Eigenvalues --- 0.33073 0.33173 0.33387 0.33477 0.33507 Eigenvalues --- 0.33741 0.33877 0.34727 0.43005 0.48454 Eigenvalues --- 0.61062 0.76259 1.33515 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 -0.94456 0.15854 0.10044 -0.08422 0.06956 A11 D33 A34 A19 D36 1 0.06658 0.05905 0.05308 0.05248 -0.05182 RFO step: Lambda0=1.132225508D-09 Lambda=-1.07392425D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00468202 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 0.00000 0.00000 0.00002 0.00002 2.05984 R2 2.05098 0.00000 0.00000 0.00012 0.00012 2.05110 R3 2.05886 0.00000 0.00000 0.00000 0.00000 2.05887 R4 2.87515 0.00000 0.00000 0.00002 0.00002 2.87517 R5 2.93671 0.00001 0.00000 0.00013 0.00013 2.93684 R6 2.87090 0.00000 0.00000 -0.00005 -0.00005 2.87085 R7 2.71295 0.00002 0.00000 0.00011 0.00011 2.71306 R8 2.06108 0.00000 0.00000 0.00004 0.00004 2.06112 R9 2.05690 0.00000 0.00000 -0.00008 -0.00008 2.05682 R10 2.87540 0.00001 0.00000 -0.00003 -0.00003 2.87537 R11 2.84291 -0.00001 0.00000 -0.00011 -0.00011 2.84280 R12 2.62621 0.00000 0.00000 0.00010 0.00010 2.62631 R13 2.30158 0.00002 0.00000 -0.00041 -0.00041 2.30116 R14 2.05761 0.00000 0.00000 0.00001 0.00001 2.05762 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.06528 0.00000 0.00000 0.00001 0.00001 2.06528 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.05936 0.00000 0.00000 -0.00001 -0.00001 2.05936 R19 2.05813 0.00000 0.00000 0.00000 0.00000 2.05814 R20 2.61867 0.00000 0.00000 0.00006 0.00006 2.61873 R21 1.82158 -0.00001 0.00000 -0.00008 -0.00008 1.82150 R22 2.68415 -0.00005 0.00000 -0.00026 -0.00026 2.68389 A1 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A2 1.89943 0.00000 0.00000 -0.00004 -0.00004 1.89938 A3 1.91130 0.00000 0.00000 -0.00015 -0.00015 1.91115 A4 1.89860 -0.00001 0.00000 0.00012 0.00012 1.89872 A5 1.94755 0.00002 0.00000 -0.00013 -0.00013 1.94742 A6 1.91487 0.00000 0.00000 0.00020 0.00020 1.91506 A7 1.96419 0.00000 0.00000 -0.00098 -0.00098 1.96321 A8 1.93691 0.00000 0.00000 0.00034 0.00034 1.93725 A9 1.94029 0.00000 0.00000 -0.00006 -0.00006 1.94023 A10 1.92759 0.00000 0.00000 0.00037 0.00037 1.92795 A11 1.87473 0.00001 0.00000 0.00068 0.00068 1.87541 A12 1.81345 -0.00001 0.00000 -0.00027 -0.00027 1.81318 A13 1.88196 -0.00001 0.00000 0.00082 0.00082 1.88278 A14 1.90539 0.00000 0.00000 -0.00048 -0.00048 1.90491 A15 1.99694 0.00002 0.00000 -0.00030 -0.00030 1.99663 A16 1.88859 0.00000 0.00000 -0.00009 -0.00009 1.88850 A17 1.88160 0.00000 0.00000 0.00053 0.00053 1.88212 A18 1.90643 -0.00001 0.00000 -0.00044 -0.00044 1.90598 A19 2.03538 0.00000 0.00000 0.00006 0.00006 2.03543 A20 2.04470 -0.00001 0.00000 -0.00043 -0.00043 2.04427 A21 1.87206 0.00000 0.00000 0.00048 0.00048 1.87253 A22 1.89830 0.00000 0.00000 -0.00020 -0.00020 1.89810 A23 1.93890 0.00000 0.00000 0.00007 0.00007 1.93896 A24 1.93198 0.00000 0.00000 0.00009 0.00009 1.93207 A25 1.90000 0.00000 0.00000 0.00002 0.00002 1.90002 A26 1.89511 0.00000 0.00000 -0.00003 -0.00003 1.89509 A27 1.89881 0.00000 0.00000 0.00005 0.00005 1.89886 A28 1.92927 0.00000 0.00000 -0.00008 -0.00008 1.92919 A29 1.91662 0.00000 0.00000 0.00003 0.00003 1.91664 A30 1.92894 0.00000 0.00000 0.00001 0.00001 1.92894 A31 1.89479 0.00000 0.00000 -0.00001 -0.00001 1.89478 A32 1.89780 0.00000 0.00000 0.00004 0.00004 1.89784 A33 1.89571 0.00000 0.00000 0.00002 0.00002 1.89573 A34 1.91531 0.00004 0.00000 0.00012 0.00012 1.91543 A35 1.72808 -0.00003 0.00000 -0.00041 -0.00041 1.72768 A36 1.92767 -0.00001 0.00000 -0.00059 -0.00059 1.92708 A37 1.77175 -0.00001 0.00000 -0.00023 -0.00023 1.77152 D1 -1.14110 0.00000 0.00000 -0.00178 -0.00178 -1.14287 D2 1.02906 0.00000 0.00000 -0.00177 -0.00177 1.02729 D3 3.03819 -0.00001 0.00000 -0.00193 -0.00193 3.03627 D4 0.95293 0.00001 0.00000 -0.00196 -0.00196 0.95098 D5 3.12309 0.00001 0.00000 -0.00195 -0.00195 3.12114 D6 -1.15096 0.00000 0.00000 -0.00211 -0.00211 -1.15307 D7 3.05842 0.00001 0.00000 -0.00175 -0.00175 3.05667 D8 -1.05461 0.00001 0.00000 -0.00175 -0.00175 -1.05635 D9 0.95453 0.00000 0.00000 -0.00190 -0.00190 0.95262 D10 2.64357 -0.00001 0.00000 -0.00538 -0.00538 2.63819 D11 0.59555 -0.00001 0.00000 -0.00548 -0.00548 0.59007 D12 -1.54660 0.00000 0.00000 -0.00433 -0.00433 -1.55093 D13 0.46828 -0.00001 0.00000 -0.00538 -0.00538 0.46291 D14 -1.57974 0.00000 0.00000 -0.00548 -0.00548 -1.58521 D15 2.56129 0.00000 0.00000 -0.00432 -0.00432 2.55697 D16 -1.49842 0.00000 0.00000 -0.00561 -0.00561 -1.50404 D17 2.73674 0.00000 0.00000 -0.00571 -0.00571 2.73103 D18 0.59458 0.00001 0.00000 -0.00456 -0.00456 0.59003 D19 3.01983 0.00000 0.00000 -0.00021 -0.00021 3.01962 D20 -1.17318 0.00000 0.00000 -0.00025 -0.00025 -1.17343 D21 0.91794 0.00000 0.00000 -0.00021 -0.00021 0.91773 D22 -1.07256 0.00000 0.00000 -0.00096 -0.00096 -1.07353 D23 1.01762 0.00000 0.00000 -0.00101 -0.00101 1.01661 D24 3.10873 0.00000 0.00000 -0.00097 -0.00097 3.10776 D25 0.93310 0.00000 0.00000 -0.00015 -0.00015 0.93294 D26 3.02328 0.00000 0.00000 -0.00020 -0.00020 3.02308 D27 -1.16879 0.00000 0.00000 -0.00016 -0.00016 -1.16895 D28 0.97020 0.00002 0.00000 0.00005 0.00005 0.97025 D29 -1.18569 0.00002 0.00000 0.00086 0.00086 -1.18484 D30 3.05463 0.00002 0.00000 0.00027 0.00027 3.05490 D31 -1.94634 0.00002 0.00000 0.00624 0.00624 -1.94011 D32 2.08442 0.00002 0.00000 0.00590 0.00590 2.09032 D33 0.14687 0.00002 0.00000 0.00746 0.00746 0.15432 D34 -2.10555 0.00002 0.00000 0.00712 0.00712 -2.09843 D35 2.19525 0.00001 0.00000 0.00741 0.00741 2.20266 D36 -0.05717 0.00001 0.00000 0.00707 0.00707 -0.05010 D37 0.98970 0.00000 0.00000 -0.00098 -0.00098 0.98871 D38 3.08061 0.00000 0.00000 -0.00105 -0.00105 3.07956 D39 -1.09101 0.00000 0.00000 -0.00088 -0.00088 -1.09188 D40 -2.96084 0.00000 0.00000 -0.00108 -0.00108 -2.96192 D41 -0.86993 0.00000 0.00000 -0.00114 -0.00114 -0.87107 D42 1.24165 0.00000 0.00000 -0.00098 -0.00098 1.24067 D43 -0.83388 -0.00001 0.00000 -0.00153 -0.00153 -0.83541 D44 3.12164 0.00000 0.00000 -0.00170 -0.00170 3.11994 D45 0.98380 0.00003 0.00000 0.00061 0.00061 0.98441 D46 -1.71599 -0.00004 0.00000 -0.00683 -0.00683 -1.72282 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.023587 0.001800 NO RMS Displacement 0.004683 0.001200 NO Predicted change in Energy=-5.363962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527890 1.532524 0.170533 2 1 0 1.675583 2.124073 -0.733013 3 1 0 0.668493 1.928760 0.702056 4 1 0 2.408755 1.632173 0.803910 5 6 0 1.328487 0.071838 -0.205651 6 6 0 0.019624 -0.161250 -1.010511 7 1 0 0.175000 -1.023707 -1.659856 8 1 0 -0.172696 0.706791 -1.638345 9 6 0 -1.205314 -0.439082 -0.151709 10 1 0 -0.667401 -0.347496 1.044355 11 6 0 -1.772850 -1.830726 -0.217092 12 1 0 -0.991002 -2.540456 0.048580 13 1 0 -2.604221 -1.947600 0.475339 14 1 0 -2.121414 -2.058686 -1.227523 15 6 0 2.526190 -0.460891 -0.973527 16 1 0 2.431877 -1.534948 -1.131723 17 1 0 2.589610 0.028624 -1.945092 18 1 0 3.447554 -0.267466 -0.425936 19 8 0 1.269826 -0.760943 0.962354 20 8 0 0.275854 -0.304582 1.813302 21 1 0 -1.993155 1.997359 0.744142 22 8 0 -2.270427 0.446909 -0.261507 23 8 0 -1.809895 1.787870 -0.178692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090018 0.000000 3 H 1.085396 1.764030 0.000000 4 H 1.089505 1.772468 1.768290 0.000000 5 C 1.521472 2.147150 2.169720 2.149614 0.000000 6 C 2.557068 2.835825 2.778859 3.495202 1.554108 7 H 3.422711 3.608227 3.813034 4.255997 2.155334 8 H 2.616460 2.498888 2.770971 3.672170 2.170099 9 C 3.385479 3.899646 3.137952 4.273734 2.585362 10 H 3.019493 3.841518 2.661414 3.666012 2.392054 11 C 4.728275 5.272409 4.575885 5.524486 3.638430 12 H 4.790496 5.429493 4.811949 5.435045 3.502677 13 H 5.410962 6.029540 5.078211 6.168685 4.473038 14 H 5.307425 5.670731 5.235130 6.186404 4.181527 15 C 2.505829 2.731925 3.459631 2.748453 1.519186 16 H 3.452890 3.757577 4.297621 3.711856 2.157972 17 H 2.804430 2.587564 3.782671 3.187647 2.148942 18 H 2.698305 2.992263 3.717386 2.490031 2.157336 19 O 2.439993 3.370790 2.768368 2.655047 1.435688 20 O 2.764280 3.786994 2.525242 3.052730 2.307791 21 H 3.597619 3.956979 2.662865 4.417437 3.955129 22 O 3.973969 4.313489 3.429517 4.943148 3.618837 23 O 3.365704 3.545258 2.634004 4.334369 3.577001 6 7 8 9 10 6 C 0.000000 7 H 1.090699 0.000000 8 H 1.088420 1.765214 0.000000 9 C 1.521579 2.126396 2.142291 0.000000 10 H 2.174663 2.911985 2.924573 1.314651 0.000000 11 C 2.574806 2.554794 3.319556 1.504343 2.239026 12 H 2.793503 2.564926 3.749661 2.121749 2.430094 13 H 3.504762 3.624460 4.174418 2.150758 2.575924 14 H 2.869041 2.555702 3.407952 2.149356 3.194331 15 C 2.524684 2.513146 3.014871 3.820992 3.779382 16 H 2.778616 2.373560 3.473595 3.923074 3.968738 17 H 2.741226 2.649358 2.860828 4.223318 4.436933 18 H 3.479039 3.578277 3.940218 4.664101 4.370471 19 O 2.411396 2.853712 3.316436 2.733322 1.982551 20 O 2.839035 3.548259 3.624630 2.464390 1.217724 21 H 3.433610 4.427973 3.264335 2.712837 2.710369 22 O 2.484994 3.177768 2.522637 1.389785 2.214960 23 O 2.799666 3.746814 2.445350 2.307717 2.713102 11 12 13 14 15 11 C 0.000000 12 H 1.088845 0.000000 13 H 1.088255 1.770898 0.000000 14 H 1.092902 1.771545 1.773466 0.000000 15 C 4.574974 4.211880 5.534495 4.921147 0.000000 16 H 4.313208 3.757694 5.302379 4.584314 1.089734 17 H 5.047200 4.836908 6.061339 5.202452 1.089764 18 H 5.453441 5.009235 6.345009 5.904610 1.089119 19 O 3.434152 3.018773 4.080880 4.240307 2.327255 20 O 3.263251 3.117419 3.575540 4.250928 3.585368 21 H 3.953067 4.698923 4.001044 4.511697 5.423824 22 O 2.331776 3.264572 2.527456 2.689498 4.933418 23 O 3.618989 4.410968 3.874589 3.999135 4.948769 16 17 18 19 20 16 H 0.000000 17 H 1.769521 0.000000 18 H 1.770945 1.769625 0.000000 19 O 2.516865 3.289147 2.629329 0.000000 20 O 3.851677 4.426061 3.882686 1.385770 0.000000 21 H 5.964644 5.666536 6.008314 4.278188 3.404473 22 O 5.176553 5.160366 5.764779 3.935751 3.369439 23 O 5.471930 5.056753 5.650337 4.157296 3.563249 21 22 23 21 H 0.000000 22 O 1.868717 0.000000 23 O 0.963895 1.420255 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539113 1.529799 0.163566 2 1 0 1.683158 2.116493 -0.743727 3 1 0 0.681678 1.928700 0.696263 4 1 0 2.422397 1.633077 0.792983 5 6 0 1.338630 0.067056 -0.203946 6 6 0 0.026723 -0.170684 -1.002465 7 1 0 0.179807 -1.036601 -1.647738 8 1 0 -0.168246 0.693907 -1.634230 9 6 0 -1.194812 -0.444160 -0.137441 10 1 0 -0.652300 -0.345987 1.056020 11 6 0 -1.762241 -1.836271 -0.193109 12 1 0 -0.979190 -2.544371 0.073365 13 1 0 -2.590898 -1.949597 0.503155 14 1 0 -2.114653 -2.069768 -1.200938 15 6 0 2.533490 -0.469533 -0.973563 16 1 0 2.438841 -1.544451 -1.125589 17 1 0 2.593026 0.014741 -1.947996 18 1 0 3.456916 -0.272936 -0.430595 19 8 0 1.284701 -0.759416 0.968758 20 8 0 0.293912 -0.298698 1.821069 21 1 0 -1.979806 1.996900 0.748278 22 8 0 -2.260569 0.440975 -0.247901 23 8 0 -1.800063 1.782471 -0.174114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7954543 1.0036622 0.8922655 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.3634081542 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.3473640286 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000012 -0.000763 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146633309 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002491 -0.000001000 0.000000786 2 1 0.000000921 0.000002228 0.000001032 3 1 0.000010641 -0.000002579 0.000010405 4 1 -0.000004558 0.000001416 0.000002910 5 6 -0.000009025 -0.000011612 0.000022788 6 6 0.000007224 0.000009028 0.000000868 7 1 0.000000453 -0.000013561 0.000018566 8 1 0.000001055 -0.000008374 -0.000018040 9 6 -0.000050638 0.000010745 0.000003553 10 1 0.000004195 0.000019832 0.000015006 11 6 -0.000008868 -0.000001948 -0.000013420 12 1 0.000000020 -0.000000591 -0.000000191 13 1 0.000000447 0.000000727 -0.000000743 14 1 0.000000627 -0.000000578 -0.000000664 15 6 0.000000747 0.000012507 -0.000006047 16 1 -0.000001353 0.000000580 -0.000001236 17 1 0.000001030 0.000002154 -0.000001374 18 1 0.000000615 -0.000000692 0.000000045 19 8 0.000002144 -0.000003292 -0.000017625 20 8 -0.000008130 0.000005852 -0.000035470 21 1 0.000005342 0.000002596 0.000002604 22 8 0.000041377 -0.000128443 0.000006138 23 8 0.000003243 0.000105005 0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128443 RMS 0.000023151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105428 RMS 0.000018802 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17258 0.00182 0.00242 0.00311 0.00338 Eigenvalues --- 0.00529 0.01082 0.02009 0.03104 0.03648 Eigenvalues --- 0.03781 0.04228 0.04333 0.04438 0.04496 Eigenvalues --- 0.04549 0.04708 0.05539 0.05701 0.07324 Eigenvalues --- 0.07530 0.07862 0.10597 0.11986 0.12101 Eigenvalues --- 0.12256 0.12383 0.13142 0.14120 0.14215 Eigenvalues --- 0.14503 0.14838 0.15357 0.17093 0.17715 Eigenvalues --- 0.18531 0.19207 0.21987 0.22676 0.23545 Eigenvalues --- 0.25544 0.26464 0.27500 0.28144 0.29984 Eigenvalues --- 0.31252 0.31555 0.32281 0.32650 0.32947 Eigenvalues --- 0.33073 0.33173 0.33387 0.33477 0.33507 Eigenvalues --- 0.33742 0.33878 0.34729 0.43013 0.48452 Eigenvalues --- 0.61048 0.76255 1.33715 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 -0.94474 0.15809 0.10007 -0.08448 0.06948 A11 D33 A34 A19 D36 1 0.06648 0.05951 0.05273 0.05259 -0.05148 RFO step: Lambda0=6.028825911D-10 Lambda=-3.53759551D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173490 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 0.00000 0.00000 -0.00001 -0.00001 2.05983 R2 2.05110 0.00000 0.00000 -0.00005 -0.00005 2.05105 R3 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R4 2.87517 0.00001 0.00000 0.00000 0.00000 2.87517 R5 2.93684 0.00000 0.00000 -0.00008 -0.00008 2.93676 R6 2.87085 0.00000 0.00000 0.00002 0.00002 2.87087 R7 2.71306 -0.00004 0.00000 -0.00008 -0.00008 2.71298 R8 2.06112 0.00000 0.00000 -0.00002 -0.00002 2.06110 R9 2.05682 0.00000 0.00000 0.00004 0.00004 2.05686 R10 2.87537 0.00001 0.00000 0.00007 0.00007 2.87544 R11 2.84280 0.00001 0.00000 0.00007 0.00007 2.84287 R12 2.62631 -0.00005 0.00000 -0.00020 -0.00020 2.62612 R13 2.30116 -0.00001 0.00000 0.00016 0.00016 2.30133 R14 2.05762 0.00000 0.00000 0.00000 0.00000 2.05761 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.06528 0.00000 0.00000 -0.00001 -0.00001 2.06528 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R19 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R20 2.61873 0.00000 0.00000 -0.00003 -0.00003 2.61870 R21 1.82150 0.00000 0.00000 0.00001 0.00001 1.82151 R22 2.68389 0.00011 0.00000 0.00032 0.00032 2.68422 A1 1.89135 0.00000 0.00000 0.00005 0.00005 1.89140 A2 1.89938 0.00000 0.00000 0.00001 0.00001 1.89940 A3 1.91115 0.00000 0.00000 0.00009 0.00009 1.91124 A4 1.89872 -0.00001 0.00000 -0.00013 -0.00013 1.89859 A5 1.94742 0.00000 0.00000 0.00008 0.00008 1.94750 A6 1.91506 0.00000 0.00000 -0.00010 -0.00010 1.91496 A7 1.96321 0.00003 0.00000 0.00048 0.00048 1.96368 A8 1.93725 -0.00001 0.00000 -0.00017 -0.00017 1.93708 A9 1.94023 -0.00001 0.00000 0.00000 0.00000 1.94023 A10 1.92795 -0.00001 0.00000 -0.00017 -0.00017 1.92778 A11 1.87541 -0.00002 0.00000 -0.00034 -0.00034 1.87507 A12 1.81318 0.00002 0.00000 0.00017 0.00017 1.81335 A13 1.88278 0.00000 0.00000 -0.00038 -0.00038 1.88240 A14 1.90491 0.00000 0.00000 0.00027 0.00027 1.90518 A15 1.99663 0.00000 0.00000 0.00011 0.00011 1.99674 A16 1.88850 0.00000 0.00000 0.00003 0.00003 1.88853 A17 1.88212 -0.00001 0.00000 -0.00027 -0.00027 1.88186 A18 1.90598 0.00001 0.00000 0.00023 0.00023 1.90621 A19 2.03543 -0.00002 0.00000 -0.00011 -0.00011 2.03533 A20 2.04427 0.00003 0.00000 0.00019 0.00019 2.04446 A21 1.87253 -0.00001 0.00000 -0.00022 -0.00022 1.87232 A22 1.89810 0.00000 0.00000 0.00006 0.00006 1.89815 A23 1.93896 0.00000 0.00000 -0.00003 -0.00003 1.93894 A24 1.93207 0.00000 0.00000 -0.00003 -0.00003 1.93204 A25 1.90002 0.00000 0.00000 -0.00001 -0.00001 1.90001 A26 1.89509 0.00000 0.00000 0.00001 0.00001 1.89510 A27 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A28 1.92919 0.00000 0.00000 0.00004 0.00004 1.92922 A29 1.91664 0.00000 0.00000 -0.00001 -0.00001 1.91663 A30 1.92894 0.00000 0.00000 -0.00001 -0.00001 1.92894 A31 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A32 1.89784 0.00000 0.00000 -0.00002 -0.00002 1.89782 A33 1.89573 0.00000 0.00000 -0.00001 -0.00001 1.89572 A34 1.91543 -0.00007 0.00000 -0.00010 -0.00010 1.91533 A35 1.72768 0.00004 0.00000 0.00024 0.00024 1.72792 A36 1.92708 0.00007 0.00000 0.00025 0.00025 1.92733 A37 1.77152 0.00001 0.00000 -0.00003 -0.00003 1.77149 D1 -1.14287 0.00000 0.00000 0.00095 0.00095 -1.14193 D2 1.02729 -0.00001 0.00000 0.00095 0.00095 1.02823 D3 3.03627 0.00001 0.00000 0.00105 0.00105 3.03732 D4 0.95098 0.00000 0.00000 0.00112 0.00112 0.95209 D5 3.12114 0.00000 0.00000 0.00112 0.00112 3.12225 D6 -1.15307 0.00001 0.00000 0.00122 0.00122 -1.15185 D7 3.05667 0.00000 0.00000 0.00094 0.00094 3.05761 D8 -1.05635 -0.00001 0.00000 0.00094 0.00094 -1.05542 D9 0.95262 0.00001 0.00000 0.00104 0.00104 0.95366 D10 2.63819 0.00001 0.00000 0.00248 0.00248 2.64067 D11 0.59007 0.00001 0.00000 0.00252 0.00252 0.59259 D12 -1.55093 -0.00001 0.00000 0.00194 0.00194 -1.54899 D13 0.46291 0.00001 0.00000 0.00249 0.00249 0.46539 D14 -1.58521 0.00001 0.00000 0.00252 0.00252 -1.58269 D15 2.55697 -0.00001 0.00000 0.00194 0.00194 2.55891 D16 -1.50404 0.00000 0.00000 0.00256 0.00256 -1.50148 D17 2.73103 0.00000 0.00000 0.00259 0.00259 2.73362 D18 0.59003 -0.00002 0.00000 0.00202 0.00202 0.59204 D19 3.01962 -0.00001 0.00000 0.00009 0.00009 3.01971 D20 -1.17343 -0.00001 0.00000 0.00011 0.00011 -1.17332 D21 0.91773 -0.00001 0.00000 0.00009 0.00009 0.91782 D22 -1.07353 0.00001 0.00000 0.00046 0.00046 -1.07307 D23 1.01661 0.00001 0.00000 0.00048 0.00048 1.01708 D24 3.10776 0.00001 0.00000 0.00046 0.00046 3.10822 D25 0.93294 0.00000 0.00000 0.00007 0.00007 0.93302 D26 3.02308 0.00000 0.00000 0.00009 0.00009 3.02317 D27 -1.16895 0.00000 0.00000 0.00008 0.00008 -1.16887 D28 0.97025 -0.00001 0.00000 -0.00015 -0.00015 0.97010 D29 -1.18484 -0.00003 0.00000 -0.00052 -0.00052 -1.18535 D30 3.05490 -0.00002 0.00000 -0.00025 -0.00025 3.05465 D31 -1.94011 0.00000 0.00000 -0.00235 -0.00235 -1.94245 D32 2.09032 0.00001 0.00000 -0.00210 -0.00210 2.08822 D33 0.15432 -0.00002 0.00000 -0.00296 -0.00296 0.15137 D34 -2.09843 -0.00001 0.00000 -0.00271 -0.00271 -2.10114 D35 2.20266 -0.00002 0.00000 -0.00295 -0.00295 2.19971 D36 -0.05010 -0.00001 0.00000 -0.00271 -0.00271 -0.05281 D37 0.98871 0.00000 0.00000 0.00039 0.00039 0.98911 D38 3.07956 0.00000 0.00000 0.00040 0.00040 3.07996 D39 -1.09188 0.00000 0.00000 0.00036 0.00036 -1.09152 D40 -2.96192 0.00001 0.00000 0.00036 0.00036 -2.96156 D41 -0.87107 0.00001 0.00000 0.00037 0.00037 -0.87070 D42 1.24067 0.00001 0.00000 0.00033 0.00033 1.24100 D43 -0.83541 -0.00001 0.00000 0.00038 0.00038 -0.83502 D44 3.11994 0.00000 0.00000 0.00058 0.00058 3.12052 D45 0.98441 -0.00004 0.00000 -0.00035 -0.00035 0.98406 D46 -1.72282 0.00001 0.00000 0.00089 0.00089 -1.72193 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005887 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-1.765783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526892 1.532639 0.170761 2 1 0 1.673093 2.124662 -0.732712 3 1 0 0.667768 1.927892 0.703401 4 1 0 2.408308 1.632882 0.803280 5 6 0 1.328566 0.071857 -0.205623 6 6 0 0.019989 -0.162826 -1.010405 7 1 0 0.175878 -1.026748 -1.657663 8 1 0 -0.172242 0.703741 -1.640340 9 6 0 -1.205251 -0.439399 -0.151563 10 1 0 -0.667091 -0.348279 1.044343 11 6 0 -1.774313 -1.830447 -0.217279 12 1 0 -0.993378 -2.541109 0.048574 13 1 0 -2.606047 -1.946441 0.474862 14 1 0 -2.122811 -2.057876 -1.227849 15 6 0 2.526723 -0.459616 -0.973687 16 1 0 2.433371 -1.533709 -1.132216 17 1 0 2.589703 0.030260 -1.945101 18 1 0 3.447926 -0.265555 -0.426052 19 8 0 1.270520 -0.761107 0.962232 20 8 0 0.276321 -0.305384 1.813234 21 1 0 -1.990040 1.997860 0.744217 22 8 0 -2.269512 0.447477 -0.261165 23 8 0 -1.808004 1.788314 -0.178854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090013 0.000000 3 H 1.085369 1.764034 0.000000 4 H 1.089506 1.772473 1.768187 0.000000 5 C 1.521474 2.147214 2.169757 2.149541 0.000000 6 C 2.557443 2.835924 2.779902 3.495439 1.554067 7 H 3.423278 3.609511 3.813984 4.256009 2.155004 8 H 2.618055 2.499613 2.774398 3.673393 2.170280 9 C 3.384883 3.898334 3.137393 4.273626 2.585446 10 H 3.019033 3.840549 2.660648 3.666222 2.391981 11 C 4.728518 5.271922 4.575645 5.525442 3.639609 12 H 4.791880 5.430459 4.812502 5.437210 3.504801 13 H 5.410883 6.028528 5.077455 6.169535 4.474122 14 H 5.307376 5.669892 5.234827 6.186940 4.182429 15 C 2.505694 2.732259 3.459557 2.747760 1.519199 16 H 3.452816 3.757832 4.297619 3.711344 2.158011 17 H 2.804208 2.587775 3.782778 3.186676 2.148949 18 H 2.698158 2.992859 3.717009 2.489203 2.157342 19 O 2.439964 3.370840 2.767856 2.655374 1.435647 20 O 2.764051 3.786547 2.524378 3.053236 2.307664 21 H 3.593619 3.951701 2.659042 4.413860 3.952826 22 O 3.972005 4.310388 3.427773 4.941683 3.618058 23 O 3.362905 3.540893 2.631976 4.331977 3.575613 6 7 8 9 10 6 C 0.000000 7 H 1.090690 0.000000 8 H 1.088443 1.765241 0.000000 9 C 1.521616 2.126225 2.142506 0.000000 10 H 2.174502 2.910627 2.925601 1.314576 0.000000 11 C 2.574787 2.554190 3.318711 1.504382 2.239297 12 H 2.793667 2.563531 3.749099 2.121822 2.430333 13 H 3.504763 3.623894 4.173841 2.150770 2.576428 14 H 2.868813 2.555765 3.406083 2.149367 3.194480 15 C 2.524509 2.513152 3.013674 3.821508 3.779588 16 H 2.778231 2.372631 3.471828 3.924126 3.969322 17 H 2.741235 2.650743 2.859160 4.223628 4.436978 18 H 3.478904 3.578069 3.939498 4.664507 4.370614 19 O 2.411030 2.851781 3.316733 2.733766 1.982802 20 O 2.838832 3.546488 3.625840 2.464435 1.217809 21 H 3.433291 4.428147 3.265769 2.712665 2.710100 22 O 2.485085 3.178597 2.523160 1.389681 2.214799 23 O 2.799997 3.747964 2.447030 2.307977 2.713470 11 12 13 14 15 11 C 0.000000 12 H 1.088842 0.000000 13 H 1.088253 1.770890 0.000000 14 H 1.092899 1.771549 1.773460 0.000000 15 C 4.577144 4.215298 5.536630 4.923129 0.000000 16 H 4.316222 3.761879 5.305543 4.587232 1.089735 17 H 5.048984 4.839953 6.062952 5.204090 1.089766 18 H 5.455663 5.012843 6.347253 5.906641 1.089118 19 O 3.435948 3.021326 4.082930 4.241787 2.327386 20 O 3.264031 3.118433 3.576639 4.251500 3.585390 21 H 3.953094 4.698882 4.001191 4.511727 5.421396 22 O 2.331541 3.264368 2.527020 2.689385 4.932988 23 O 3.619121 4.411262 3.874611 3.999084 4.947201 16 17 18 19 20 16 H 0.000000 17 H 1.769525 0.000000 18 H 1.770933 1.769622 0.000000 19 O 2.517111 3.289238 2.629449 0.000000 20 O 3.851925 4.426000 3.882663 1.385756 0.000000 21 H 5.963183 5.663738 6.005336 4.276761 3.403546 22 O 5.176962 5.159621 5.764087 3.935632 3.369154 23 O 5.471196 5.054721 5.648387 4.156793 3.563200 21 22 23 21 H 0.000000 22 O 1.868847 0.000000 23 O 0.963902 1.420426 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538490 1.529273 0.163971 2 1 0 1.681288 2.116485 -0.743178 3 1 0 0.681492 1.927488 0.697831 4 1 0 2.422360 1.632704 0.792539 5 6 0 1.338483 0.066557 -0.203914 6 6 0 0.026767 -0.172148 -1.002380 7 1 0 0.180018 -1.039506 -1.645658 8 1 0 -0.167763 0.691111 -1.636140 9 6 0 -1.195186 -0.443961 -0.137357 10 1 0 -0.652391 -0.346615 1.055961 11 6 0 -1.764714 -1.835236 -0.193517 12 1 0 -0.982868 -2.544620 0.073069 13 1 0 -2.593784 -1.947423 0.502438 14 1 0 -2.117152 -2.067944 -1.201516 15 6 0 2.533578 -0.469180 -0.973784 16 1 0 2.439447 -1.544079 -1.126270 17 1 0 2.592878 0.015542 -1.948010 18 1 0 3.456922 -0.272388 -0.430748 19 8 0 1.284823 -0.760212 0.968544 20 8 0 0.293993 -0.299821 1.820961 21 1 0 -1.976127 1.998138 0.748551 22 8 0 -2.259725 0.442510 -0.247532 23 8 0 -1.797693 1.783682 -0.174096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7952516 1.0038432 0.8923330 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.3715435695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.3554979768 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000010 0.000248 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146633485 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001071 -0.000000357 -0.000001516 2 1 -0.000000995 0.000000259 0.000000215 3 1 0.000002942 -0.000000506 0.000003128 4 1 0.000000229 0.000000017 -0.000000360 5 6 0.000000448 0.000001256 -0.000001356 6 6 -0.000000036 0.000000736 -0.000000701 7 1 0.000000160 0.000000655 -0.000000381 8 1 -0.000000615 0.000000378 0.000000062 9 6 0.000002686 -0.000002016 -0.000000816 10 1 -0.000000567 -0.000001225 0.000000151 11 6 -0.000000081 0.000000724 -0.000000605 12 1 0.000000160 -0.000000139 -0.000000484 13 1 0.000000166 -0.000000328 -0.000000226 14 1 0.000000141 0.000000030 -0.000000281 15 6 0.000000165 -0.000000010 0.000000235 16 1 -0.000000052 0.000000460 -0.000000832 17 1 -0.000000287 0.000000762 -0.000000294 18 1 -0.000000028 0.000000267 -0.000000559 19 8 -0.000000872 -0.000000119 0.000001352 20 8 0.000001362 -0.000001339 0.000000878 21 1 0.000000092 -0.000000793 0.000000272 22 8 0.000000413 0.000012829 0.000002832 23 8 -0.000004360 -0.000011540 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012829 RMS 0.000002346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012613 RMS 0.000001669 Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17258 0.00148 0.00247 0.00317 0.00356 Eigenvalues --- 0.00538 0.01069 0.02020 0.03105 0.03647 Eigenvalues --- 0.03781 0.04228 0.04334 0.04440 0.04498 Eigenvalues --- 0.04549 0.04709 0.05539 0.05701 0.07327 Eigenvalues --- 0.07530 0.07862 0.10603 0.11986 0.12102 Eigenvalues --- 0.12264 0.12382 0.13143 0.14119 0.14215 Eigenvalues --- 0.14508 0.14842 0.15361 0.17131 0.17719 Eigenvalues --- 0.18532 0.19207 0.21987 0.22677 0.23547 Eigenvalues --- 0.25553 0.26493 0.27503 0.28173 0.29987 Eigenvalues --- 0.31252 0.31585 0.32283 0.32654 0.32947 Eigenvalues --- 0.33073 0.33173 0.33388 0.33477 0.33509 Eigenvalues --- 0.33743 0.33879 0.34731 0.42991 0.48450 Eigenvalues --- 0.61052 0.76247 1.33846 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D43 1 -0.94484 0.15784 0.09977 -0.08419 0.06982 A11 D33 A19 A34 D36 1 0.06647 0.05934 0.05286 0.05278 -0.05189 RFO step: Lambda0=1.415617623D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020943 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00000 0.00000 0.00000 0.00000 2.05982 R2 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R3 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R4 2.87517 0.00000 0.00000 -0.00001 -0.00001 2.87516 R5 2.93676 0.00000 0.00000 0.00001 0.00001 2.93677 R6 2.87087 0.00000 0.00000 0.00000 0.00000 2.87087 R7 2.71298 0.00000 0.00000 0.00001 0.00001 2.71299 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R10 2.87544 0.00000 0.00000 -0.00001 -0.00001 2.87543 R11 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R12 2.62612 0.00000 0.00000 0.00003 0.00003 2.62615 R13 2.30133 0.00000 0.00000 0.00001 0.00001 2.30134 R14 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R19 2.05814 0.00000 0.00000 0.00000 0.00000 2.05813 R20 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R21 1.82151 0.00000 0.00000 0.00000 0.00000 1.82151 R22 2.68422 -0.00001 0.00000 -0.00007 -0.00007 2.68415 A1 1.89140 0.00000 0.00000 0.00001 0.00001 1.89141 A2 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A3 1.91124 0.00000 0.00000 0.00002 0.00002 1.91126 A4 1.89859 0.00000 0.00000 -0.00002 -0.00002 1.89857 A5 1.94750 0.00000 0.00000 -0.00001 -0.00001 1.94749 A6 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A7 1.96368 0.00000 0.00000 0.00003 0.00003 1.96371 A8 1.93708 0.00000 0.00000 0.00000 0.00000 1.93707 A9 1.94023 0.00000 0.00000 0.00000 0.00000 1.94023 A10 1.92778 0.00000 0.00000 -0.00001 -0.00001 1.92777 A11 1.87507 0.00000 0.00000 0.00000 0.00000 1.87506 A12 1.81335 0.00000 0.00000 -0.00001 -0.00001 1.81334 A13 1.88240 0.00000 0.00000 -0.00002 -0.00002 1.88238 A14 1.90518 0.00000 0.00000 0.00001 0.00001 1.90519 A15 1.99674 0.00000 0.00000 0.00002 0.00002 1.99676 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88853 A17 1.88186 0.00000 0.00000 0.00000 0.00000 1.88185 A18 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 A19 2.03533 0.00000 0.00000 0.00001 0.00001 2.03534 A20 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 A21 1.87232 0.00000 0.00000 -0.00001 -0.00001 1.87231 A22 1.89815 0.00000 0.00000 0.00001 0.00001 1.89816 A23 1.93894 0.00000 0.00000 0.00000 0.00000 1.93893 A24 1.93204 0.00000 0.00000 0.00000 0.00000 1.93203 A25 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A26 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A27 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A28 1.92922 0.00000 0.00000 0.00000 0.00000 1.92923 A29 1.91663 0.00000 0.00000 0.00000 0.00000 1.91663 A30 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A31 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A32 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A33 1.89572 0.00000 0.00000 0.00000 0.00000 1.89572 A34 1.91533 0.00001 0.00000 0.00002 0.00002 1.91535 A35 1.72792 0.00000 0.00000 0.00001 0.00001 1.72792 A36 1.92733 0.00000 0.00000 0.00001 0.00001 1.92734 A37 1.77149 0.00000 0.00000 0.00003 0.00003 1.77151 D1 -1.14193 0.00000 0.00000 0.00050 0.00050 -1.14142 D2 1.02823 0.00000 0.00000 0.00050 0.00050 1.02874 D3 3.03732 0.00000 0.00000 0.00049 0.00049 3.03781 D4 0.95209 0.00000 0.00000 0.00052 0.00052 0.95262 D5 3.12225 0.00000 0.00000 0.00052 0.00052 3.12277 D6 -1.15185 0.00000 0.00000 0.00051 0.00051 -1.15134 D7 3.05761 0.00000 0.00000 0.00049 0.00049 3.05810 D8 -1.05542 0.00000 0.00000 0.00049 0.00049 -1.05493 D9 0.95366 0.00000 0.00000 0.00048 0.00048 0.95414 D10 2.64067 0.00000 0.00000 0.00007 0.00007 2.64074 D11 0.59259 0.00000 0.00000 0.00008 0.00008 0.59267 D12 -1.54899 0.00000 0.00000 0.00006 0.00006 -1.54893 D13 0.46539 0.00000 0.00000 0.00006 0.00006 0.46545 D14 -1.58269 0.00000 0.00000 0.00007 0.00007 -1.58262 D15 2.55891 0.00000 0.00000 0.00005 0.00005 2.55897 D16 -1.50148 0.00000 0.00000 0.00008 0.00008 -1.50140 D17 2.73362 0.00000 0.00000 0.00009 0.00009 2.73371 D18 0.59204 0.00000 0.00000 0.00007 0.00007 0.59211 D19 3.01971 0.00000 0.00000 0.00006 0.00006 3.01977 D20 -1.17332 0.00000 0.00000 0.00006 0.00006 -1.17326 D21 0.91782 0.00000 0.00000 0.00006 0.00006 0.91788 D22 -1.07307 0.00000 0.00000 0.00008 0.00008 -1.07299 D23 1.01708 0.00000 0.00000 0.00008 0.00008 1.01717 D24 3.10822 0.00000 0.00000 0.00008 0.00008 3.10830 D25 0.93302 0.00000 0.00000 0.00007 0.00007 0.93309 D26 3.02317 0.00000 0.00000 0.00007 0.00007 3.02324 D27 -1.16887 0.00000 0.00000 0.00007 0.00007 -1.16881 D28 0.97010 0.00000 0.00000 0.00006 0.00006 0.97017 D29 -1.18535 0.00000 0.00000 0.00003 0.00003 -1.18532 D30 3.05465 0.00000 0.00000 0.00006 0.00006 3.05470 D31 -1.94245 0.00000 0.00000 -0.00017 -0.00017 -1.94263 D32 2.08822 0.00000 0.00000 -0.00017 -0.00017 2.08804 D33 0.15137 0.00000 0.00000 -0.00019 -0.00019 0.15118 D34 -2.10114 0.00000 0.00000 -0.00019 -0.00019 -2.10134 D35 2.19971 0.00000 0.00000 -0.00020 -0.00020 2.19951 D36 -0.05281 0.00000 0.00000 -0.00020 -0.00020 -0.05300 D37 0.98911 0.00000 0.00000 0.00006 0.00006 0.98917 D38 3.07996 0.00000 0.00000 0.00006 0.00006 3.08003 D39 -1.09152 0.00000 0.00000 0.00006 0.00006 -1.09146 D40 -2.96156 0.00000 0.00000 0.00007 0.00007 -2.96149 D41 -0.87070 0.00000 0.00000 0.00007 0.00007 -0.87063 D42 1.24100 0.00000 0.00000 0.00006 0.00006 1.24106 D43 -0.83502 0.00000 0.00000 0.00019 0.00019 -0.83484 D44 3.12052 0.00000 0.00000 0.00018 0.00018 3.12070 D45 0.98406 0.00000 0.00000 -0.00002 -0.00002 0.98403 D46 -1.72193 0.00000 0.00000 0.00012 0.00012 -1.72181 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.069202D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5192 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5216 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5044 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3897 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2178 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0929 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3858 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9639 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4204 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8275 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.506 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7813 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.5837 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7192 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5107 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9864 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.1672 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4536 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.4334 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.8971 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8533 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.159 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.4048 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2047 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8225 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2179 -DE/DX = 0.0 ! ! A19 A(6,9,11) 116.6158 -DE/DX = 0.0 ! ! A20 A(6,9,22) 117.139 -DE/DX = 0.0 ! ! A21 A(11,9,22) 107.2758 -DE/DX = 0.0 ! ! A22 A(9,11,12) 108.7561 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.0928 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6975 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8626 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.5813 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7966 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.5364 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.815 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.52 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5629 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.7373 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6167 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7403 -DE/DX = 0.0 ! ! A35 A(10,20,19) 99.0023 -DE/DX = 0.0 ! ! A36 A(9,22,23) 110.4281 -DE/DX = 0.0 ! ! A37 A(21,23,22) 101.4988 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.4276 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.9135 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.0254 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.5509 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.892 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.9961 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.1879 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.4709 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 54.6409 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 151.2994 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 33.9529 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -88.7506 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 26.6649 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -90.6815 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 146.615 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -86.0284 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 156.6251 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 33.9216 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.0167 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.2262 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.5872 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -61.4825 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.2745 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.088 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 53.458 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 173.215 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.9716 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 55.5829 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.9157 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 175.0184 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -111.2944 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 119.6461 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 8.6728 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -120.3867 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 126.034 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -3.0255 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 56.6717 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 176.469 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -62.5397 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -169.6848 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -49.8875 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 71.1038 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -47.8433 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 178.7927 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 56.3823 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) -98.6596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526892 1.532639 0.170761 2 1 0 1.673093 2.124662 -0.732712 3 1 0 0.667768 1.927892 0.703401 4 1 0 2.408308 1.632882 0.803280 5 6 0 1.328566 0.071857 -0.205623 6 6 0 0.019989 -0.162826 -1.010405 7 1 0 0.175878 -1.026748 -1.657663 8 1 0 -0.172242 0.703741 -1.640340 9 6 0 -1.205251 -0.439399 -0.151563 10 1 0 -0.667091 -0.348279 1.044343 11 6 0 -1.774313 -1.830447 -0.217279 12 1 0 -0.993378 -2.541109 0.048574 13 1 0 -2.606047 -1.946441 0.474862 14 1 0 -2.122811 -2.057876 -1.227849 15 6 0 2.526723 -0.459616 -0.973687 16 1 0 2.433371 -1.533709 -1.132216 17 1 0 2.589703 0.030260 -1.945101 18 1 0 3.447926 -0.265555 -0.426052 19 8 0 1.270520 -0.761107 0.962232 20 8 0 0.276321 -0.305384 1.813234 21 1 0 -1.990040 1.997860 0.744217 22 8 0 -2.269512 0.447477 -0.261165 23 8 0 -1.808004 1.788314 -0.178854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090013 0.000000 3 H 1.085369 1.764034 0.000000 4 H 1.089506 1.772473 1.768187 0.000000 5 C 1.521474 2.147214 2.169757 2.149541 0.000000 6 C 2.557443 2.835924 2.779902 3.495439 1.554067 7 H 3.423278 3.609511 3.813984 4.256009 2.155004 8 H 2.618055 2.499613 2.774398 3.673393 2.170280 9 C 3.384883 3.898334 3.137393 4.273626 2.585446 10 H 3.019033 3.840549 2.660648 3.666222 2.391981 11 C 4.728518 5.271922 4.575645 5.525442 3.639609 12 H 4.791880 5.430459 4.812502 5.437210 3.504801 13 H 5.410883 6.028528 5.077455 6.169535 4.474122 14 H 5.307376 5.669892 5.234827 6.186940 4.182429 15 C 2.505694 2.732259 3.459557 2.747760 1.519199 16 H 3.452816 3.757832 4.297619 3.711344 2.158011 17 H 2.804208 2.587775 3.782778 3.186676 2.148949 18 H 2.698158 2.992859 3.717009 2.489203 2.157342 19 O 2.439964 3.370840 2.767856 2.655374 1.435647 20 O 2.764051 3.786547 2.524378 3.053236 2.307664 21 H 3.593619 3.951701 2.659042 4.413860 3.952826 22 O 3.972005 4.310388 3.427773 4.941683 3.618058 23 O 3.362905 3.540893 2.631976 4.331977 3.575613 6 7 8 9 10 6 C 0.000000 7 H 1.090690 0.000000 8 H 1.088443 1.765241 0.000000 9 C 1.521616 2.126225 2.142506 0.000000 10 H 2.174502 2.910627 2.925601 1.314576 0.000000 11 C 2.574787 2.554190 3.318711 1.504382 2.239297 12 H 2.793667 2.563531 3.749099 2.121822 2.430333 13 H 3.504763 3.623894 4.173841 2.150770 2.576428 14 H 2.868813 2.555765 3.406083 2.149367 3.194480 15 C 2.524509 2.513152 3.013674 3.821508 3.779588 16 H 2.778231 2.372631 3.471828 3.924126 3.969322 17 H 2.741235 2.650743 2.859160 4.223628 4.436978 18 H 3.478904 3.578069 3.939498 4.664507 4.370614 19 O 2.411030 2.851781 3.316733 2.733766 1.982802 20 O 2.838832 3.546488 3.625840 2.464435 1.217809 21 H 3.433291 4.428147 3.265769 2.712665 2.710100 22 O 2.485085 3.178597 2.523160 1.389681 2.214799 23 O 2.799997 3.747964 2.447030 2.307977 2.713470 11 12 13 14 15 11 C 0.000000 12 H 1.088842 0.000000 13 H 1.088253 1.770890 0.000000 14 H 1.092899 1.771549 1.773460 0.000000 15 C 4.577144 4.215298 5.536630 4.923129 0.000000 16 H 4.316222 3.761879 5.305543 4.587232 1.089735 17 H 5.048984 4.839953 6.062952 5.204090 1.089766 18 H 5.455663 5.012843 6.347253 5.906641 1.089118 19 O 3.435948 3.021326 4.082930 4.241787 2.327386 20 O 3.264031 3.118433 3.576639 4.251500 3.585390 21 H 3.953094 4.698882 4.001191 4.511727 5.421396 22 O 2.331541 3.264368 2.527020 2.689385 4.932988 23 O 3.619121 4.411262 3.874611 3.999084 4.947201 16 17 18 19 20 16 H 0.000000 17 H 1.769525 0.000000 18 H 1.770933 1.769622 0.000000 19 O 2.517111 3.289238 2.629449 0.000000 20 O 3.851925 4.426000 3.882663 1.385756 0.000000 21 H 5.963183 5.663738 6.005336 4.276761 3.403546 22 O 5.176962 5.159621 5.764087 3.935632 3.369154 23 O 5.471196 5.054721 5.648387 4.156793 3.563200 21 22 23 21 H 0.000000 22 O 1.868847 0.000000 23 O 0.963902 1.420426 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538490 1.529273 0.163971 2 1 0 1.681288 2.116485 -0.743178 3 1 0 0.681492 1.927488 0.697831 4 1 0 2.422360 1.632704 0.792539 5 6 0 1.338483 0.066557 -0.203914 6 6 0 0.026767 -0.172148 -1.002380 7 1 0 0.180018 -1.039506 -1.645658 8 1 0 -0.167763 0.691111 -1.636140 9 6 0 -1.195186 -0.443961 -0.137357 10 1 0 -0.652391 -0.346615 1.055961 11 6 0 -1.764714 -1.835236 -0.193517 12 1 0 -0.982868 -2.544620 0.073069 13 1 0 -2.593784 -1.947423 0.502438 14 1 0 -2.117152 -2.067944 -1.201516 15 6 0 2.533578 -0.469180 -0.973784 16 1 0 2.439447 -1.544079 -1.126270 17 1 0 2.592878 0.015542 -1.948010 18 1 0 3.456922 -0.272388 -0.430748 19 8 0 1.284823 -0.760212 0.968544 20 8 0 0.293993 -0.299821 1.820961 21 1 0 -1.976127 1.998138 0.748551 22 8 0 -2.259725 0.442510 -0.247532 23 8 0 -1.797693 1.783682 -0.174096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7952516 1.0038432 0.8923330 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34404 -19.32893 -19.31483 -19.30037 -10.36624 Alpha occ. eigenvalues -- -10.35798 -10.29986 -10.29337 -10.28371 -10.27474 Alpha occ. eigenvalues -- -1.26579 -1.24093 -1.04879 -0.99394 -0.90513 Alpha occ. eigenvalues -- -0.86025 -0.80741 -0.79760 -0.71015 -0.68462 Alpha occ. eigenvalues -- -0.64751 -0.60937 -0.58868 -0.56540 -0.56259 Alpha occ. eigenvalues -- -0.55621 -0.52930 -0.51979 -0.50524 -0.49068 Alpha occ. eigenvalues -- -0.48518 -0.47190 -0.46589 -0.46245 -0.44219 Alpha occ. eigenvalues -- -0.43485 -0.42402 -0.40515 -0.39023 -0.34492 Alpha occ. eigenvalues -- -0.29216 Alpha virt. eigenvalues -- 0.02888 0.03265 0.03479 0.04174 0.04866 Alpha virt. eigenvalues -- 0.05285 0.05709 0.06074 0.06494 0.07511 Alpha virt. eigenvalues -- 0.07623 0.08002 0.08302 0.09067 0.09751 Alpha virt. eigenvalues -- 0.10875 0.11037 0.11390 0.11912 0.12099 Alpha virt. eigenvalues -- 0.12823 0.13315 0.13566 0.13717 0.13939 Alpha virt. eigenvalues -- 0.14421 0.14824 0.15045 0.15543 0.15860 Alpha virt. eigenvalues -- 0.16332 0.16838 0.17176 0.17546 0.17721 Alpha virt. eigenvalues -- 0.18890 0.19053 0.20078 0.20776 0.21045 Alpha virt. eigenvalues -- 0.21442 0.21852 0.22446 0.22656 0.23183 Alpha virt. eigenvalues -- 0.23667 0.23867 0.24830 0.25268 0.25419 Alpha virt. eigenvalues -- 0.25823 0.26228 0.26657 0.27012 0.27961 Alpha virt. eigenvalues -- 0.28155 0.28585 0.29212 0.29531 0.29910 Alpha virt. eigenvalues -- 0.30423 0.30826 0.31359 0.32070 0.32529 Alpha virt. eigenvalues -- 0.33154 0.33215 0.33886 0.33942 0.34413 Alpha virt. eigenvalues -- 0.35444 0.35900 0.36655 0.36808 0.36925 Alpha virt. eigenvalues -- 0.37609 0.37857 0.38055 0.38766 0.39497 Alpha virt. eigenvalues -- 0.39722 0.40222 0.40375 0.40546 0.41148 Alpha virt. eigenvalues -- 0.41359 0.41798 0.42078 0.42664 0.42900 Alpha virt. eigenvalues -- 0.43032 0.43791 0.44053 0.44736 0.44991 Alpha virt. eigenvalues -- 0.45501 0.45804 0.46049 0.46902 0.47270 Alpha virt. eigenvalues -- 0.47563 0.48333 0.48465 0.49096 0.49387 Alpha virt. eigenvalues -- 0.49708 0.50686 0.51029 0.51554 0.51919 Alpha virt. eigenvalues -- 0.52231 0.52299 0.53048 0.53933 0.54433 Alpha virt. eigenvalues -- 0.54569 0.55276 0.55709 0.56107 0.56420 Alpha virt. eigenvalues -- 0.57182 0.57353 0.58215 0.58852 0.59012 Alpha virt. eigenvalues -- 0.59433 0.60320 0.60633 0.60896 0.61477 Alpha virt. eigenvalues -- 0.62157 0.63083 0.64017 0.64238 0.64817 Alpha virt. eigenvalues -- 0.65134 0.65506 0.66009 0.66970 0.67598 Alpha virt. eigenvalues -- 0.67797 0.68605 0.69808 0.70923 0.71677 Alpha virt. eigenvalues -- 0.72039 0.72239 0.72807 0.73963 0.74758 Alpha virt. eigenvalues -- 0.75739 0.76142 0.77046 0.77770 0.78156 Alpha virt. eigenvalues -- 0.78787 0.79405 0.79744 0.80667 0.81066 Alpha virt. eigenvalues -- 0.82031 0.82190 0.82551 0.83653 0.83926 Alpha virt. eigenvalues -- 0.84438 0.85619 0.86250 0.86859 0.87040 Alpha virt. eigenvalues -- 0.87551 0.87892 0.88770 0.89252 0.90250 Alpha virt. eigenvalues -- 0.90534 0.90930 0.91268 0.91644 0.92519 Alpha virt. eigenvalues -- 0.92874 0.93280 0.93829 0.94789 0.95278 Alpha virt. eigenvalues -- 0.95649 0.95872 0.96445 0.96520 0.97164 Alpha virt. eigenvalues -- 0.98303 0.99096 0.99333 0.99847 1.00593 Alpha virt. eigenvalues -- 1.00654 1.01015 1.01747 1.03091 1.03417 Alpha virt. eigenvalues -- 1.03737 1.04566 1.05386 1.05581 1.06231 Alpha virt. eigenvalues -- 1.06956 1.07824 1.08217 1.08595 1.09159 Alpha virt. eigenvalues -- 1.09554 1.10208 1.11139 1.11924 1.12494 Alpha virt. eigenvalues -- 1.12957 1.13444 1.13877 1.14939 1.15387 Alpha virt. eigenvalues -- 1.15945 1.16221 1.17198 1.18205 1.18476 Alpha virt. eigenvalues -- 1.19013 1.19563 1.20852 1.21526 1.22421 Alpha virt. eigenvalues -- 1.23061 1.23185 1.24181 1.24447 1.25080 Alpha virt. eigenvalues -- 1.25571 1.26731 1.27335 1.28080 1.28856 Alpha virt. eigenvalues -- 1.29318 1.30567 1.31379 1.32038 1.32766 Alpha virt. eigenvalues -- 1.33564 1.34506 1.34789 1.35442 1.35669 Alpha virt. eigenvalues -- 1.36843 1.37995 1.38774 1.38889 1.39420 Alpha virt. eigenvalues -- 1.41229 1.41404 1.42009 1.42700 1.43369 Alpha virt. eigenvalues -- 1.43832 1.44898 1.45505 1.46541 1.46920 Alpha virt. eigenvalues -- 1.47632 1.48588 1.48994 1.49113 1.49546 Alpha virt. eigenvalues -- 1.51079 1.51667 1.52544 1.52724 1.53154 Alpha virt. eigenvalues -- 1.54074 1.55052 1.55959 1.56586 1.56943 Alpha virt. eigenvalues -- 1.57535 1.58000 1.58228 1.59314 1.59869 Alpha virt. eigenvalues -- 1.60764 1.61130 1.61963 1.62238 1.63028 Alpha virt. eigenvalues -- 1.63653 1.64106 1.65249 1.65512 1.65902 Alpha virt. eigenvalues -- 1.66247 1.66950 1.67680 1.67876 1.68757 Alpha virt. eigenvalues -- 1.69557 1.69856 1.70521 1.71541 1.72415 Alpha virt. eigenvalues -- 1.73357 1.74092 1.74558 1.75617 1.76668 Alpha virt. eigenvalues -- 1.77123 1.77623 1.78874 1.79092 1.79770 Alpha virt. eigenvalues -- 1.80269 1.81692 1.81954 1.82116 1.83109 Alpha virt. eigenvalues -- 1.84039 1.84546 1.85962 1.86771 1.86906 Alpha virt. eigenvalues -- 1.87293 1.89034 1.89139 1.89808 1.90476 Alpha virt. eigenvalues -- 1.91655 1.92988 1.93117 1.93924 1.94773 Alpha virt. eigenvalues -- 1.96485 1.97404 1.97868 1.98624 1.99278 Alpha virt. eigenvalues -- 2.00314 2.00787 2.01339 2.02767 2.03468 Alpha virt. eigenvalues -- 2.04183 2.05310 2.06555 2.07632 2.08868 Alpha virt. eigenvalues -- 2.09635 2.11104 2.11428 2.12054 2.13146 Alpha virt. eigenvalues -- 2.13735 2.14048 2.15615 2.16455 2.17293 Alpha virt. eigenvalues -- 2.17707 2.18712 2.18816 2.20240 2.21018 Alpha virt. eigenvalues -- 2.21577 2.22375 2.24608 2.25063 2.25850 Alpha virt. eigenvalues -- 2.27242 2.28873 2.29772 2.30799 2.32742 Alpha virt. eigenvalues -- 2.32824 2.33507 2.34123 2.35900 2.37057 Alpha virt. eigenvalues -- 2.37406 2.38453 2.39128 2.40415 2.41772 Alpha virt. eigenvalues -- 2.43715 2.45114 2.45806 2.46804 2.48008 Alpha virt. eigenvalues -- 2.48492 2.49248 2.52132 2.53261 2.54604 Alpha virt. eigenvalues -- 2.55942 2.57631 2.59963 2.61839 2.62887 Alpha virt. eigenvalues -- 2.63784 2.65910 2.67084 2.68729 2.69845 Alpha virt. eigenvalues -- 2.70973 2.74423 2.76331 2.76750 2.77038 Alpha virt. eigenvalues -- 2.79981 2.80509 2.81853 2.83435 2.84660 Alpha virt. eigenvalues -- 2.85450 2.87974 2.89550 2.91641 2.92058 Alpha virt. eigenvalues -- 2.94471 2.97192 2.98577 2.99853 3.01703 Alpha virt. eigenvalues -- 3.03499 3.04409 3.05456 3.06947 3.07826 Alpha virt. eigenvalues -- 3.10823 3.12571 3.15898 3.17098 3.19273 Alpha virt. eigenvalues -- 3.20978 3.22018 3.22872 3.23721 3.26043 Alpha virt. eigenvalues -- 3.27817 3.28653 3.29438 3.31879 3.33771 Alpha virt. eigenvalues -- 3.34282 3.35691 3.36312 3.37549 3.40144 Alpha virt. eigenvalues -- 3.41953 3.42866 3.43209 3.44817 3.45720 Alpha virt. eigenvalues -- 3.46280 3.47323 3.49448 3.50522 3.51496 Alpha virt. eigenvalues -- 3.53473 3.54147 3.54479 3.55109 3.56649 Alpha virt. eigenvalues -- 3.57068 3.58696 3.59903 3.60490 3.61011 Alpha virt. eigenvalues -- 3.61765 3.62390 3.63808 3.65023 3.66489 Alpha virt. eigenvalues -- 3.67338 3.67855 3.68867 3.69935 3.70324 Alpha virt. eigenvalues -- 3.70520 3.72804 3.74298 3.74543 3.75321 Alpha virt. eigenvalues -- 3.76764 3.78743 3.79666 3.80710 3.81331 Alpha virt. eigenvalues -- 3.81644 3.83325 3.84632 3.85114 3.86374 Alpha virt. eigenvalues -- 3.87650 3.88803 3.90741 3.92173 3.93192 Alpha virt. eigenvalues -- 3.94776 3.95688 3.96539 3.97013 3.98385 Alpha virt. eigenvalues -- 3.98943 4.00342 4.01183 4.02050 4.03403 Alpha virt. eigenvalues -- 4.04854 4.05931 4.07199 4.07650 4.09112 Alpha virt. eigenvalues -- 4.10763 4.12412 4.13333 4.14510 4.15042 Alpha virt. eigenvalues -- 4.16752 4.18102 4.18933 4.19565 4.20703 Alpha virt. eigenvalues -- 4.21510 4.21954 4.23515 4.24328 4.27014 Alpha virt. eigenvalues -- 4.27959 4.29798 4.30807 4.31586 4.32527 Alpha virt. eigenvalues -- 4.34518 4.35108 4.36244 4.37966 4.38341 Alpha virt. eigenvalues -- 4.40723 4.42019 4.43905 4.45981 4.46736 Alpha virt. eigenvalues -- 4.48142 4.49853 4.50925 4.52906 4.53773 Alpha virt. eigenvalues -- 4.54476 4.57388 4.57634 4.59715 4.60370 Alpha virt. eigenvalues -- 4.61871 4.62225 4.62902 4.64107 4.64291 Alpha virt. eigenvalues -- 4.65598 4.66154 4.67673 4.69066 4.70421 Alpha virt. eigenvalues -- 4.71548 4.72189 4.74136 4.75195 4.77760 Alpha virt. eigenvalues -- 4.79987 4.80974 4.81841 4.84253 4.84451 Alpha virt. eigenvalues -- 4.86777 4.88557 4.90423 4.90998 4.93105 Alpha virt. eigenvalues -- 4.93763 4.95812 4.96802 4.98205 4.99454 Alpha virt. eigenvalues -- 5.00658 5.02847 5.03327 5.04864 5.05932 Alpha virt. eigenvalues -- 5.07334 5.07854 5.09635 5.11558 5.12315 Alpha virt. eigenvalues -- 5.15092 5.15852 5.17344 5.17695 5.18269 Alpha virt. eigenvalues -- 5.19619 5.22785 5.23341 5.24079 5.26877 Alpha virt. eigenvalues -- 5.27992 5.28685 5.29584 5.31614 5.32076 Alpha virt. eigenvalues -- 5.33974 5.35189 5.37028 5.38853 5.39821 Alpha virt. eigenvalues -- 5.40986 5.41500 5.45405 5.46843 5.49290 Alpha virt. eigenvalues -- 5.50598 5.51302 5.53576 5.54367 5.55494 Alpha virt. eigenvalues -- 5.59804 5.60400 5.65018 5.68195 5.72234 Alpha virt. eigenvalues -- 5.73587 5.76380 5.80342 5.82058 5.83610 Alpha virt. eigenvalues -- 5.86112 5.86629 5.88027 5.90365 5.93086 Alpha virt. eigenvalues -- 5.94991 5.97041 5.98341 6.01219 6.06230 Alpha virt. eigenvalues -- 6.07923 6.09868 6.12994 6.15063 6.17425 Alpha virt. eigenvalues -- 6.21008 6.29198 6.30536 6.32185 6.39736 Alpha virt. eigenvalues -- 6.40888 6.43822 6.49860 6.50394 6.51330 Alpha virt. eigenvalues -- 6.56113 6.58981 6.60061 6.61179 6.62621 Alpha virt. eigenvalues -- 6.63798 6.65758 6.69375 6.71375 6.73162 Alpha virt. eigenvalues -- 6.75187 6.76379 6.80086 6.80808 6.82930 Alpha virt. eigenvalues -- 6.86714 6.91270 6.93082 6.93853 6.99291 Alpha virt. eigenvalues -- 7.02712 7.03016 7.04577 7.08122 7.08271 Alpha virt. eigenvalues -- 7.09857 7.10564 7.17156 7.18360 7.19634 Alpha virt. eigenvalues -- 7.21299 7.23559 7.28552 7.34145 7.43190 Alpha virt. eigenvalues -- 7.47632 7.49804 7.57958 7.63040 7.68136 Alpha virt. eigenvalues -- 7.75473 7.83166 7.85998 8.03485 8.10462 Alpha virt. eigenvalues -- 8.27192 8.44437 8.51928 14.58738 15.39895 Alpha virt. eigenvalues -- 15.89923 15.95941 17.69161 17.96503 18.22498 Alpha virt. eigenvalues -- 18.63478 19.31412 19.93020 Beta occ. eigenvalues -- -19.34155 -19.32885 -19.31277 -19.28922 -10.35949 Beta occ. eigenvalues -- -10.35774 -10.29953 -10.29351 -10.28374 -10.27469 Beta occ. eigenvalues -- -1.26178 -1.22748 -1.04395 -0.97793 -0.89654 Beta occ. eigenvalues -- -0.85417 -0.80550 -0.79719 -0.69844 -0.67503 Beta occ. eigenvalues -- -0.63894 -0.60245 -0.58025 -0.56007 -0.55743 Beta occ. eigenvalues -- -0.55179 -0.52296 -0.50956 -0.49432 -0.48804 Beta occ. eigenvalues -- -0.48250 -0.46621 -0.46283 -0.45609 -0.42901 Beta occ. eigenvalues -- -0.42316 -0.41894 -0.40312 -0.37101 -0.32657 Beta virt. eigenvalues -- -0.03646 0.03082 0.03399 0.03612 0.04374 Beta virt. eigenvalues -- 0.04949 0.05428 0.05849 0.06237 0.06697 Beta virt. eigenvalues -- 0.07592 0.07724 0.08170 0.08513 0.09234 Beta virt. eigenvalues -- 0.09935 0.11060 0.11159 0.11475 0.12102 Beta virt. eigenvalues -- 0.12274 0.12899 0.13414 0.13708 0.13851 Beta virt. eigenvalues -- 0.14117 0.14553 0.15060 0.15181 0.15669 Beta virt. eigenvalues -- 0.16238 0.16460 0.16928 0.17327 0.17682 Beta virt. eigenvalues -- 0.17884 0.19011 0.19192 0.20297 0.20930 Beta virt. eigenvalues -- 0.21245 0.21636 0.22128 0.22591 0.23070 Beta virt. eigenvalues -- 0.23331 0.23832 0.24034 0.25094 0.25489 Beta virt. eigenvalues -- 0.25567 0.26030 0.26412 0.26797 0.27158 Beta virt. eigenvalues -- 0.28105 0.28251 0.28697 0.29351 0.29679 Beta virt. eigenvalues -- 0.30059 0.30616 0.31031 0.31427 0.32399 Beta virt. eigenvalues -- 0.32745 0.33269 0.33456 0.33961 0.34060 Beta virt. eigenvalues -- 0.34611 0.35504 0.36007 0.36882 0.36958 Beta virt. eigenvalues -- 0.37042 0.37701 0.38083 0.38182 0.38915 Beta virt. eigenvalues -- 0.39665 0.39833 0.40522 0.40536 0.40883 Beta virt. eigenvalues -- 0.41248 0.41466 0.41890 0.42248 0.42816 Beta virt. eigenvalues -- 0.43140 0.43288 0.43906 0.44216 0.44898 Beta virt. eigenvalues -- 0.45068 0.45721 0.45945 0.46224 0.47034 Beta virt. eigenvalues -- 0.47386 0.47801 0.48454 0.48580 0.49208 Beta virt. eigenvalues -- 0.49502 0.49836 0.50842 0.51134 0.51615 Beta virt. eigenvalues -- 0.52003 0.52393 0.52639 0.53179 0.54133 Beta virt. eigenvalues -- 0.54528 0.54725 0.55336 0.55896 0.56199 Beta virt. eigenvalues -- 0.56563 0.57335 0.57518 0.58363 0.58972 Beta virt. eigenvalues -- 0.59299 0.59566 0.60425 0.60708 0.61018 Beta virt. eigenvalues -- 0.61583 0.62240 0.63257 0.64126 0.64357 Beta virt. eigenvalues -- 0.64909 0.65235 0.65588 0.66119 0.67109 Beta virt. eigenvalues -- 0.67690 0.67872 0.68671 0.69896 0.70980 Beta virt. eigenvalues -- 0.71768 0.72131 0.72362 0.72892 0.74000 Beta virt. eigenvalues -- 0.74883 0.75848 0.76236 0.77158 0.77821 Beta virt. eigenvalues -- 0.78214 0.78849 0.79518 0.79816 0.80749 Beta virt. eigenvalues -- 0.81159 0.82114 0.82269 0.82701 0.83710 Beta virt. eigenvalues -- 0.83986 0.84500 0.85749 0.86312 0.86974 Beta virt. eigenvalues -- 0.87158 0.87633 0.88090 0.88824 0.89350 Beta virt. eigenvalues -- 0.90343 0.90573 0.90987 0.91398 0.91717 Beta virt. eigenvalues -- 0.92605 0.92970 0.93378 0.93894 0.94885 Beta virt. eigenvalues -- 0.95338 0.95728 0.95949 0.96539 0.96588 Beta virt. eigenvalues -- 0.97271 0.98427 0.99199 0.99465 0.99931 Beta virt. eigenvalues -- 1.00688 1.00746 1.01078 1.01909 1.03177 Beta virt. eigenvalues -- 1.03572 1.03922 1.04648 1.05457 1.05645 Beta virt. eigenvalues -- 1.06287 1.07043 1.07937 1.08367 1.08662 Beta virt. eigenvalues -- 1.09285 1.09601 1.10305 1.11232 1.12031 Beta virt. eigenvalues -- 1.12601 1.13009 1.13525 1.13943 1.15020 Beta virt. eigenvalues -- 1.15490 1.16005 1.16284 1.17304 1.18276 Beta virt. eigenvalues -- 1.18604 1.19065 1.19630 1.20893 1.21649 Beta virt. eigenvalues -- 1.22470 1.23119 1.23323 1.24239 1.24522 Beta virt. eigenvalues -- 1.25177 1.25622 1.26782 1.27353 1.28197 Beta virt. eigenvalues -- 1.28940 1.29421 1.30603 1.31491 1.32074 Beta virt. eigenvalues -- 1.32856 1.33724 1.34546 1.34899 1.35496 Beta virt. eigenvalues -- 1.35744 1.36916 1.38074 1.38876 1.39008 Beta virt. eigenvalues -- 1.39538 1.41326 1.41514 1.42096 1.42764 Beta virt. eigenvalues -- 1.43502 1.43895 1.45035 1.45604 1.46600 Beta virt. eigenvalues -- 1.47009 1.47708 1.48660 1.49065 1.49217 Beta virt. eigenvalues -- 1.49645 1.51256 1.51771 1.52620 1.52828 Beta virt. eigenvalues -- 1.53275 1.54130 1.55195 1.55999 1.56661 Beta virt. eigenvalues -- 1.57062 1.57617 1.58088 1.58358 1.59488 Beta virt. eigenvalues -- 1.59979 1.60853 1.61204 1.62102 1.62404 Beta virt. eigenvalues -- 1.63122 1.63711 1.64166 1.65309 1.65654 Beta virt. eigenvalues -- 1.66031 1.66393 1.67002 1.67767 1.67946 Beta virt. eigenvalues -- 1.68844 1.69797 1.69948 1.70589 1.71772 Beta virt. eigenvalues -- 1.72529 1.73501 1.74273 1.74712 1.75732 Beta virt. eigenvalues -- 1.76775 1.77331 1.77730 1.78962 1.79160 Beta virt. eigenvalues -- 1.79940 1.80355 1.81828 1.82037 1.82291 Beta virt. eigenvalues -- 1.83233 1.84370 1.84659 1.86114 1.86866 Beta virt. eigenvalues -- 1.87015 1.87478 1.89172 1.89359 1.89935 Beta virt. eigenvalues -- 1.90690 1.91746 1.93115 1.93192 1.94117 Beta virt. eigenvalues -- 1.95012 1.96614 1.97620 1.98009 1.98791 Beta virt. eigenvalues -- 1.99357 2.00375 2.00928 2.01500 2.02939 Beta virt. eigenvalues -- 2.03583 2.04292 2.05398 2.06681 2.07787 Beta virt. eigenvalues -- 2.09009 2.09711 2.11229 2.11599 2.12139 Beta virt. eigenvalues -- 2.13211 2.13784 2.14166 2.15761 2.16585 Beta virt. eigenvalues -- 2.17437 2.17804 2.18800 2.18933 2.20340 Beta virt. eigenvalues -- 2.21134 2.21703 2.22500 2.24907 2.25228 Beta virt. eigenvalues -- 2.26037 2.27356 2.29037 2.29944 2.30999 Beta virt. eigenvalues -- 2.32961 2.33195 2.33686 2.34313 2.36160 Beta virt. eigenvalues -- 2.37199 2.37576 2.38769 2.39286 2.40591 Beta virt. eigenvalues -- 2.41986 2.43890 2.45419 2.46047 2.46924 Beta virt. eigenvalues -- 2.48244 2.48701 2.49360 2.52413 2.53493 Beta virt. eigenvalues -- 2.54957 2.56150 2.57784 2.60222 2.62157 Beta virt. eigenvalues -- 2.63275 2.64155 2.66186 2.67337 2.69038 Beta virt. eigenvalues -- 2.70081 2.71423 2.74617 2.76565 2.76926 Beta virt. eigenvalues -- 2.77307 2.80277 2.80758 2.82101 2.83720 Beta virt. eigenvalues -- 2.84913 2.85662 2.88297 2.89903 2.91922 Beta virt. eigenvalues -- 2.92256 2.94795 2.97594 2.98860 3.00187 Beta virt. eigenvalues -- 3.02118 3.03780 3.04678 3.05696 3.07287 Beta virt. eigenvalues -- 3.07980 3.11230 3.12872 3.16046 3.17336 Beta virt. eigenvalues -- 3.19482 3.21244 3.22259 3.23038 3.24041 Beta virt. eigenvalues -- 3.26317 3.28162 3.28890 3.29665 3.32141 Beta virt. eigenvalues -- 3.34028 3.34563 3.35928 3.36615 3.37769 Beta virt. eigenvalues -- 3.40433 3.42174 3.43096 3.43416 3.44913 Beta virt. eigenvalues -- 3.46087 3.46533 3.47519 3.49715 3.50682 Beta virt. eigenvalues -- 3.51741 3.53628 3.54342 3.54765 3.55225 Beta virt. eigenvalues -- 3.56793 3.57251 3.58940 3.60175 3.60602 Beta virt. eigenvalues -- 3.61248 3.61991 3.62734 3.63957 3.65244 Beta virt. eigenvalues -- 3.66701 3.67590 3.68024 3.69087 3.70124 Beta virt. eigenvalues -- 3.70598 3.70809 3.72959 3.74478 3.74796 Beta virt. eigenvalues -- 3.75425 3.76893 3.78930 3.79907 3.80963 Beta virt. eigenvalues -- 3.81485 3.81824 3.83474 3.84803 3.85324 Beta virt. eigenvalues -- 3.86520 3.87851 3.89113 3.91056 3.92331 Beta virt. eigenvalues -- 3.93384 3.94902 3.95858 3.96754 3.97318 Beta virt. eigenvalues -- 3.98684 3.99132 4.00791 4.01494 4.02211 Beta virt. eigenvalues -- 4.03571 4.05740 4.06187 4.07376 4.07900 Beta virt. eigenvalues -- 4.09335 4.10969 4.12656 4.13587 4.14700 Beta virt. eigenvalues -- 4.15281 4.17118 4.18289 4.19434 4.19767 Beta virt. eigenvalues -- 4.20870 4.21848 4.22151 4.23676 4.24480 Beta virt. eigenvalues -- 4.27248 4.28374 4.30059 4.30972 4.31895 Beta virt. eigenvalues -- 4.32888 4.34732 4.35388 4.36531 4.38191 Beta virt. eigenvalues -- 4.38561 4.40864 4.42180 4.44072 4.46148 Beta virt. eigenvalues -- 4.46838 4.48338 4.50052 4.51061 4.53153 Beta virt. eigenvalues -- 4.53901 4.54604 4.57589 4.57819 4.59854 Beta virt. eigenvalues -- 4.60550 4.61959 4.62603 4.63016 4.64362 Beta virt. eigenvalues -- 4.64385 4.65743 4.66406 4.67879 4.69327 Beta virt. eigenvalues -- 4.70617 4.71828 4.72352 4.74263 4.75395 Beta virt. eigenvalues -- 4.77963 4.80076 4.81171 4.82002 4.84451 Beta virt. eigenvalues -- 4.84823 4.87085 4.88921 4.90560 4.91266 Beta virt. eigenvalues -- 4.93441 4.94058 4.95931 4.96976 4.98468 Beta virt. eigenvalues -- 4.99699 5.00845 5.02972 5.03536 5.05027 Beta virt. eigenvalues -- 5.06095 5.07500 5.08062 5.09796 5.11679 Beta virt. eigenvalues -- 5.12458 5.15225 5.16283 5.17474 5.17880 Beta virt. eigenvalues -- 5.18467 5.19823 5.22913 5.23501 5.24222 Beta virt. eigenvalues -- 5.27036 5.28098 5.28773 5.29802 5.31842 Beta virt. eigenvalues -- 5.32215 5.34118 5.35368 5.37117 5.39098 Beta virt. eigenvalues -- 5.39918 5.41264 5.41648 5.45529 5.47002 Beta virt. eigenvalues -- 5.49440 5.50714 5.51457 5.53747 5.54497 Beta virt. eigenvalues -- 5.55610 5.59893 5.60561 5.65344 5.68762 Beta virt. eigenvalues -- 5.72606 5.73813 5.76664 5.80941 5.82749 Beta virt. eigenvalues -- 5.83779 5.86219 5.87054 5.88230 5.90480 Beta virt. eigenvalues -- 5.93249 5.95151 5.97204 5.98418 6.01426 Beta virt. eigenvalues -- 6.06315 6.08068 6.10073 6.13278 6.15198 Beta virt. eigenvalues -- 6.17620 6.21388 6.29734 6.30867 6.32470 Beta virt. eigenvalues -- 6.40226 6.41375 6.44809 6.50154 6.51049 Beta virt. eigenvalues -- 6.51596 6.56277 6.59182 6.60167 6.61487 Beta virt. eigenvalues -- 6.63063 6.64154 6.66833 6.69742 6.71745 Beta virt. eigenvalues -- 6.74167 6.75610 6.77371 6.80327 6.81358 Beta virt. eigenvalues -- 6.83336 6.87189 6.92893 6.93460 6.94012 Beta virt. eigenvalues -- 6.99350 7.03013 7.03596 7.05087 7.08354 Beta virt. eigenvalues -- 7.09706 7.10559 7.11365 7.18647 7.19153 Beta virt. eigenvalues -- 7.20839 7.21922 7.24694 7.30482 7.34569 Beta virt. eigenvalues -- 7.44537 7.48486 7.51166 7.59577 7.64720 Beta virt. eigenvalues -- 7.68439 7.75821 7.83558 7.87034 8.05443 Beta virt. eigenvalues -- 8.12265 8.27338 8.44626 8.52440 14.60113 Beta virt. eigenvalues -- 15.40151 15.90078 15.96257 17.69406 17.96739 Beta virt. eigenvalues -- 18.22518 18.63749 19.31587 19.93211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.864209 0.390803 0.443262 0.476010 -0.512227 -0.003490 2 H 0.390803 0.389507 -0.018934 0.002018 0.055039 -0.018347 3 H 0.443262 -0.018934 0.409888 -0.024211 -0.156809 -0.048430 4 H 0.476010 0.002018 -0.024211 0.410035 -0.062678 0.024420 5 C -0.512227 0.055039 -0.156809 -0.062678 6.454363 -0.490096 6 C -0.003490 -0.018347 -0.048430 0.024420 -0.490096 7.102864 7 H 0.089017 0.011915 -0.000110 0.003591 -0.083982 0.468497 8 H -0.109282 -0.030939 -0.002681 0.000758 0.187080 0.175176 9 C -0.030933 0.010683 0.002157 -0.003961 0.196016 -0.563481 10 H -0.050656 -0.002789 -0.010799 -0.001256 -0.009554 -0.097427 11 C 0.006258 0.002926 0.000909 -0.000011 -0.077384 -0.020353 12 H -0.004658 -0.000033 0.000463 -0.000102 0.006865 0.010947 13 H 0.002661 0.000243 -0.000263 0.000108 -0.012073 0.016628 14 H 0.000741 0.000178 -0.000157 -0.000007 -0.013194 -0.040769 15 C -0.163236 -0.036190 0.031176 -0.046266 -0.922341 0.054372 16 H 0.007419 0.000340 0.001407 -0.002581 -0.076930 -0.072892 17 H -0.010401 -0.002738 -0.000076 -0.000071 -0.070252 -0.003357 18 H -0.032891 -0.004318 0.004311 -0.017803 -0.061976 0.004833 19 O 0.119103 -0.006038 0.018065 -0.005027 -0.554933 0.052047 20 O -0.078806 -0.004174 -0.003584 -0.006310 -0.056443 0.127264 21 H -0.002455 -0.001406 -0.001959 0.001299 0.003458 -0.012599 22 O -0.008042 -0.001369 -0.005992 0.000332 0.013009 0.169737 23 O 0.032326 0.008774 -0.006614 0.000656 -0.019711 0.052530 7 8 9 10 11 12 1 C 0.089017 -0.109282 -0.030933 -0.050656 0.006258 -0.004658 2 H 0.011915 -0.030939 0.010683 -0.002789 0.002926 -0.000033 3 H -0.000110 -0.002681 0.002157 -0.010799 0.000909 0.000463 4 H 0.003591 0.000758 -0.003961 -0.001256 -0.000011 -0.000102 5 C -0.083982 0.187080 0.196016 -0.009554 -0.077384 0.006865 6 C 0.468497 0.175176 -0.563481 -0.097427 -0.020353 0.010947 7 H 0.907021 -0.246013 -0.288700 -0.023561 0.005891 -0.008245 8 H -0.246013 0.749588 -0.010378 0.002871 -0.020996 0.010834 9 C -0.288700 -0.010378 7.085132 0.242763 -0.541159 -0.058333 10 H -0.023561 0.002871 0.242763 0.662550 -0.200764 -0.032150 11 C 0.005891 -0.020996 -0.541159 -0.200764 6.735291 0.396204 12 H -0.008245 0.010834 -0.058333 -0.032150 0.396204 0.408836 13 H 0.002501 -0.002999 -0.093811 -0.051995 0.500350 -0.011558 14 H -0.004800 -0.017667 0.008921 0.007415 0.403008 -0.038953 15 C -0.137437 0.056945 -0.066929 0.027373 -0.010164 -0.002909 16 H -0.031716 -0.002803 0.021448 0.003237 -0.006085 -0.003111 17 H -0.019578 0.003106 0.010954 0.003853 0.000720 -0.000184 18 H -0.001150 0.005182 -0.004058 -0.001023 0.000624 0.000634 19 O 0.019123 -0.017534 0.057613 0.039263 -0.008439 0.010818 20 O -0.001177 -0.003894 -0.333763 -0.008292 0.011779 0.010263 21 H 0.000138 0.009629 0.038259 -0.000828 -0.004181 -0.000114 22 O 0.033559 0.025622 -0.679202 0.093018 -0.012343 -0.002868 23 O 0.029869 -0.094709 -0.134638 -0.011448 0.016434 0.004825 13 14 15 16 17 18 1 C 0.002661 0.000741 -0.163236 0.007419 -0.010401 -0.032891 2 H 0.000243 0.000178 -0.036190 0.000340 -0.002738 -0.004318 3 H -0.000263 -0.000157 0.031176 0.001407 -0.000076 0.004311 4 H 0.000108 -0.000007 -0.046266 -0.002581 -0.000071 -0.017803 5 C -0.012073 -0.013194 -0.922341 -0.076930 -0.070252 -0.061976 6 C 0.016628 -0.040769 0.054372 -0.072892 -0.003357 0.004833 7 H 0.002501 -0.004800 -0.137437 -0.031716 -0.019578 -0.001150 8 H -0.002999 -0.017667 0.056945 -0.002803 0.003106 0.005182 9 C -0.093811 0.008921 -0.066929 0.021448 0.010954 -0.004058 10 H -0.051995 0.007415 0.027373 0.003237 0.003853 -0.001023 11 C 0.500350 0.403008 -0.010164 -0.006085 0.000720 0.000624 12 H -0.011558 -0.038953 -0.002909 -0.003111 -0.000184 0.000634 13 H 0.423099 0.013592 -0.001016 -0.000162 -0.000074 -0.000044 14 H 0.013592 0.415011 0.003027 0.000438 0.000107 0.000084 15 C -0.001016 0.003027 7.303107 0.434636 0.444916 0.466160 16 H -0.000162 0.000438 0.434636 0.414336 -0.000350 -0.014205 17 H -0.000074 0.000107 0.444916 -0.000350 0.378334 -0.012735 18 H -0.000044 0.000084 0.466160 -0.014205 -0.012735 0.417827 19 O -0.002958 0.003747 0.027738 0.019688 -0.003483 0.010303 20 O -0.006146 0.000674 0.022642 -0.001983 0.003463 -0.001632 21 H 0.000167 -0.000540 -0.001221 0.000031 -0.000327 0.000017 22 O 0.015850 0.007193 0.007022 -0.000505 -0.000134 -0.000310 23 O -0.003910 -0.006125 -0.012179 -0.000738 -0.000203 -0.000471 19 20 21 22 23 1 C 0.119103 -0.078806 -0.002455 -0.008042 0.032326 2 H -0.006038 -0.004174 -0.001406 -0.001369 0.008774 3 H 0.018065 -0.003584 -0.001959 -0.005992 -0.006614 4 H -0.005027 -0.006310 0.001299 0.000332 0.000656 5 C -0.554933 -0.056443 0.003458 0.013009 -0.019711 6 C 0.052047 0.127264 -0.012599 0.169737 0.052530 7 H 0.019123 -0.001177 0.000138 0.033559 0.029869 8 H -0.017534 -0.003894 0.009629 0.025622 -0.094709 9 C 0.057613 -0.333763 0.038259 -0.679202 -0.134638 10 H 0.039263 -0.008292 -0.000828 0.093018 -0.011448 11 C -0.008439 0.011779 -0.004181 -0.012343 0.016434 12 H 0.010818 0.010263 -0.000114 -0.002868 0.004825 13 H -0.002958 -0.006146 0.000167 0.015850 -0.003910 14 H 0.003747 0.000674 -0.000540 0.007193 -0.006125 15 C 0.027738 0.022642 -0.001221 0.007022 -0.012179 16 H 0.019688 -0.001983 0.000031 -0.000505 -0.000738 17 H -0.003483 0.003463 -0.000327 -0.000134 -0.000203 18 H 0.010303 -0.001632 0.000017 -0.000310 -0.000471 19 O 9.107519 -0.280737 0.001217 0.007478 0.005736 20 O -0.280737 9.178429 -0.003911 0.041317 -0.007907 21 H 0.001217 -0.003911 0.600772 0.026273 0.174483 22 O 0.007478 0.041317 0.026273 9.061340 -0.200182 23 O 0.005736 -0.007907 0.174483 -0.200182 8.476603 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009006 0.000897 0.002889 -0.002071 -0.023534 0.026692 2 H 0.000897 -0.001307 0.000500 0.000135 -0.001626 0.000851 3 H 0.002889 0.000500 0.003020 -0.000471 -0.006916 0.000266 4 H -0.002071 0.000135 -0.000471 0.000254 0.002732 -0.000380 5 C -0.023534 -0.001626 -0.006916 0.002732 0.089958 -0.046062 6 C 0.026692 0.000851 0.000266 -0.000380 -0.046062 0.062759 7 H 0.000782 -0.000462 0.000339 -0.000021 -0.008587 0.014650 8 H -0.001776 0.000189 -0.000608 0.000297 0.009010 -0.020519 9 C -0.025617 -0.001830 0.001355 0.000976 0.045357 -0.109223 10 H -0.003602 0.000474 -0.000949 -0.000011 -0.002341 -0.008359 11 C 0.000520 -0.000118 0.000149 -0.000220 0.002635 0.008594 12 H -0.000145 0.000003 -0.000047 -0.000002 0.000581 -0.001499 13 H -0.000047 -0.000003 0.000031 -0.000034 -0.000275 -0.000029 14 H -0.000038 -0.000021 0.000015 0.000002 0.001083 0.000284 15 C 0.003262 0.001412 0.000227 -0.000122 -0.019493 0.012080 16 H 0.000340 0.000078 0.000203 -0.000180 -0.005836 0.003093 17 H -0.000654 -0.000238 -0.000025 -0.000010 0.005293 -0.002423 18 H 0.000470 0.000332 -0.000087 0.000138 -0.001417 0.001094 19 O -0.005009 -0.000195 0.001130 -0.002038 -0.005778 -0.022011 20 O 0.015807 0.000647 -0.001375 0.001424 0.000866 0.058325 21 H -0.000406 -0.000019 0.000104 0.000002 0.000377 -0.001620 22 O 0.000570 -0.000077 0.000264 -0.000029 0.000421 0.002281 23 O 0.001292 0.000167 -0.000627 -0.000040 -0.001836 0.005790 7 8 9 10 11 12 1 C 0.000782 -0.001776 -0.025617 -0.003602 0.000520 -0.000145 2 H -0.000462 0.000189 -0.001830 0.000474 -0.000118 0.000003 3 H 0.000339 -0.000608 0.001355 -0.000949 0.000149 -0.000047 4 H -0.000021 0.000297 0.000976 -0.000011 -0.000220 -0.000002 5 C -0.008587 0.009010 0.045357 -0.002341 0.002635 0.000581 6 C 0.014650 -0.020519 -0.109223 -0.008359 0.008594 -0.001499 7 H 0.002543 0.001191 -0.000638 -0.002877 -0.002705 -0.000859 8 H 0.001191 0.010459 0.016017 0.001927 0.002107 0.000282 9 C -0.000638 0.016017 0.774885 0.052549 -0.033901 0.007964 10 H -0.002877 0.001927 0.052549 -0.067608 0.003978 0.001747 11 C -0.002705 0.002107 -0.033901 0.003978 -0.005157 -0.004846 12 H -0.000859 0.000282 0.007964 0.001747 -0.004846 -0.001468 13 H -0.000167 -0.000250 -0.010919 0.002741 0.002451 0.000338 14 H 0.000515 0.000900 -0.001758 -0.002223 0.003960 0.002974 15 C -0.001684 -0.003935 -0.013389 -0.002495 0.000708 -0.000197 16 H -0.000312 -0.000360 -0.003540 -0.000401 0.000508 -0.000008 17 H -0.000600 0.000770 0.000205 0.000104 -0.000003 0.000034 18 H 0.000421 -0.000451 -0.000199 -0.000292 0.000054 -0.000016 19 O -0.000881 0.002490 0.053171 0.013694 -0.009228 -0.000753 20 O 0.005537 -0.006327 -0.183825 -0.082291 0.015909 -0.000446 21 H -0.000043 0.000071 0.006197 -0.000194 -0.000334 0.000041 22 O -0.000045 0.000949 -0.052987 -0.006036 0.005992 -0.000952 23 O -0.000176 -0.003855 -0.015319 0.002768 0.000897 -0.000385 13 14 15 16 17 18 1 C -0.000047 -0.000038 0.003262 0.000340 -0.000654 0.000470 2 H -0.000003 -0.000021 0.001412 0.000078 -0.000238 0.000332 3 H 0.000031 0.000015 0.000227 0.000203 -0.000025 -0.000087 4 H -0.000034 0.000002 -0.000122 -0.000180 -0.000010 0.000138 5 C -0.000275 0.001083 -0.019493 -0.005836 0.005293 -0.001417 6 C -0.000029 0.000284 0.012080 0.003093 -0.002423 0.001094 7 H -0.000167 0.000515 -0.001684 -0.000312 -0.000600 0.000421 8 H -0.000250 0.000900 -0.003935 -0.000360 0.000770 -0.000451 9 C -0.010919 -0.001758 -0.013389 -0.003540 0.000205 -0.000199 10 H 0.002741 -0.002223 -0.002495 -0.000401 0.000104 -0.000292 11 C 0.002451 0.003960 0.000708 0.000508 -0.000003 0.000054 12 H 0.000338 0.002974 -0.000197 -0.000008 0.000034 -0.000016 13 H 0.002308 -0.000449 0.000349 0.000081 0.000004 0.000016 14 H -0.000449 0.004885 -0.000209 -0.000049 -0.000008 -0.000001 15 C 0.000349 -0.000209 0.010187 0.003647 -0.001616 -0.000970 16 H 0.000081 -0.000049 0.003647 0.000109 -0.000108 -0.000234 17 H 0.000004 -0.000008 -0.001616 -0.000108 -0.000820 0.000536 18 H 0.000016 -0.000001 -0.000970 -0.000234 0.000536 -0.001455 19 O -0.001298 -0.000061 0.002938 -0.000064 -0.000309 0.000853 20 O 0.004198 0.000035 0.006402 0.001074 -0.000655 0.000527 21 H -0.000045 0.000015 -0.000145 -0.000019 0.000010 -0.000014 22 O 0.001835 0.001555 0.000229 0.000145 -0.000046 0.000015 23 O 0.000351 0.000050 0.000729 0.000060 0.000035 0.000022 19 20 21 22 23 1 C -0.005009 0.015807 -0.000406 0.000570 0.001292 2 H -0.000195 0.000647 -0.000019 -0.000077 0.000167 3 H 0.001130 -0.001375 0.000104 0.000264 -0.000627 4 H -0.002038 0.001424 0.000002 -0.000029 -0.000040 5 C -0.005778 0.000866 0.000377 0.000421 -0.001836 6 C -0.022011 0.058325 -0.001620 0.002281 0.005790 7 H -0.000881 0.005537 -0.000043 -0.000045 -0.000176 8 H 0.002490 -0.006327 0.000071 0.000949 -0.003855 9 C 0.053171 -0.183825 0.006197 -0.052987 -0.015319 10 H 0.013694 -0.082291 -0.000194 -0.006036 0.002768 11 C -0.009228 0.015909 -0.000334 0.005992 0.000897 12 H -0.000753 -0.000446 0.000041 -0.000952 -0.000385 13 H -0.001298 0.004198 -0.000045 0.001835 0.000351 14 H -0.000061 0.000035 0.000015 0.001555 0.000050 15 C 0.002938 0.006402 -0.000145 0.000229 0.000729 16 H -0.000064 0.001074 -0.000019 0.000145 0.000060 17 H -0.000309 -0.000655 0.000010 -0.000046 0.000035 18 H 0.000853 0.000527 -0.000014 0.000015 0.000022 19 O 0.105965 -0.057007 0.000279 -0.003650 -0.000948 20 O -0.057007 0.616792 -0.001037 0.014697 0.002764 21 H 0.000279 -0.001037 0.001888 -0.000498 -0.000491 22 O -0.003650 0.014697 -0.000498 0.122526 -0.008022 23 O -0.000948 0.002764 -0.000491 -0.008022 0.009589 Mulliken charges and spin densities: 1 2 1 C -1.424733 -0.000373 2 H 0.254848 -0.000213 3 H 0.368976 -0.000613 4 H 0.251059 0.000330 5 C 2.264752 0.034612 6 C -0.888074 -0.015366 7 H 0.275345 0.005922 8 H 0.333105 0.008578 9 C 1.135399 0.505531 10 H 0.420201 -0.099698 11 C -1.178514 -0.008050 12 H 0.302529 0.002341 13 H 0.211812 0.001188 14 H 0.258075 0.011456 15 C -1.479227 -0.002085 16 H 0.311079 -0.001774 17 H 0.278509 -0.000525 18 H 0.242642 -0.000659 19 O -0.620310 0.071291 20 O -0.597071 0.412041 21 H 0.173799 0.004119 22 O -0.590802 0.079134 23 O -0.303400 -0.007185 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.549849 -0.000869 5 C 2.264752 0.034612 6 C -0.279624 -0.000866 9 C 1.135399 0.505531 11 C -0.406099 0.006934 15 C -0.646997 -0.005043 19 O -0.620310 0.071291 20 O -0.176870 0.312342 22 O -0.590802 0.079134 23 O -0.129601 -0.003066 Electronic spatial extent (au): = 1520.6204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1193 Y= 0.3144 Z= -1.6364 Tot= 1.6706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2355 YY= -58.9908 ZZ= -64.1500 XY= 2.4945 XZ= -6.1690 YZ= 5.0639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2232 YY= 2.4680 ZZ= -2.6912 XY= 2.4945 XZ= -6.1690 YZ= 5.0639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9402 YYY= 5.9073 ZZZ= -2.3654 XYY= -10.0373 XXY= 1.4430 XXZ= 9.6779 XZZ= -8.5195 YZZ= 6.9371 YYZ= 7.1188 XYZ= -5.3283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.2219 YYYY= -515.0033 ZZZZ= -352.9292 XXXY= -10.7180 XXXZ= -9.5808 YYYX= -27.8308 YYYZ= 11.8438 ZZZX= 0.5447 ZZZY= 0.4297 XXYY= -256.3843 XXZZ= -228.0672 YYZZ= -138.6150 XXYZ= 15.6373 YYXZ= -14.5024 ZZXY= -6.4524 N-N= 6.203554979768D+02 E-N=-2.498699845390D+03 KE= 5.340636866310D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00013 -0.14603 -0.05211 -0.04871 2 H(1) -0.00016 -0.71329 -0.25452 -0.23793 3 H(1) -0.00010 -0.44225 -0.15781 -0.14752 4 H(1) 0.00024 1.08064 0.38560 0.36046 5 C(13) -0.00124 -1.39610 -0.49816 -0.46569 6 C(13) 0.02386 26.82621 9.57226 8.94826 7 H(1) 0.00493 22.03739 7.86349 7.35088 8 H(1) 0.00397 17.76005 6.33723 5.92412 9 C(13) 0.08882 99.84761 35.62811 33.30558 10 H(1) -0.01714 -76.60495 -27.33455 -25.55266 11 C(13) -0.00169 -1.90339 -0.67918 -0.63490 12 H(1) 0.00196 8.73892 3.11827 2.91499 13 H(1) 0.00164 7.34158 2.61966 2.44889 14 H(1) 0.01119 50.00220 17.84203 16.67894 15 C(13) -0.00190 -2.14038 -0.76374 -0.71395 16 H(1) -0.00003 -0.12496 -0.04459 -0.04168 17 H(1) -0.00020 -0.88163 -0.31459 -0.29408 18 H(1) -0.00009 -0.42185 -0.15053 -0.14071 19 O(17) 0.01808 -10.95884 -3.91039 -3.65548 20 O(17) 0.04361 -26.43438 -9.43244 -8.81756 21 H(1) 0.00151 6.72750 2.40054 2.24405 22 O(17) 0.01401 -8.49181 -3.03009 -2.83256 23 O(17) 0.02609 -15.81371 -5.64273 -5.27489 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003623 0.007630 -0.004007 2 Atom -0.000534 0.001231 -0.000697 3 Atom -0.002759 0.006628 -0.003870 4 Atom 0.001632 0.001048 -0.002681 5 Atom 0.012869 -0.023859 0.010990 6 Atom -0.013919 -0.027448 0.041367 7 Atom -0.002476 -0.002339 0.004815 8 Atom -0.003756 -0.000241 0.003997 9 Atom -0.242800 -0.289087 0.531888 10 Atom 0.024468 -0.111665 0.087197 11 Atom -0.001631 0.008664 -0.007033 12 Atom -0.006584 0.012218 -0.005634 13 Atom 0.003063 0.002423 -0.005486 14 Atom -0.002537 0.002541 -0.000004 15 Atom 0.001630 -0.002819 0.001189 16 Atom 0.001658 -0.002116 0.000458 17 Atom 0.001343 -0.002006 0.000663 18 Atom 0.003043 -0.002301 -0.000743 19 Atom 0.202565 -0.168118 -0.034447 20 Atom 0.553283 -0.888472 0.335189 21 Atom -0.002495 0.006886 -0.004390 22 Atom -0.234398 -0.198668 0.433066 23 Atom -0.001558 -0.003785 0.005343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004828 -0.001608 -0.000357 2 Atom 0.002673 -0.001141 -0.002262 3 Atom 0.004102 0.000235 -0.002533 4 Atom 0.004209 -0.000554 -0.001124 5 Atom 0.002799 0.019633 -0.002433 6 Atom 0.004051 -0.013717 -0.002514 7 Atom -0.002502 -0.005863 0.003137 8 Atom 0.001213 -0.004284 -0.005506 9 Atom 0.036951 0.236310 0.120799 10 Atom 0.006240 0.153640 0.011430 11 Atom 0.013543 0.007534 0.008963 12 Atom 0.000122 0.001308 0.001786 13 Atom 0.009075 -0.000826 -0.002215 14 Atom 0.004329 0.003164 0.004396 15 Atom 0.000250 -0.002261 0.000201 16 Atom -0.001891 -0.002637 0.001494 17 Atom 0.000467 -0.002449 -0.000303 18 Atom 0.000165 -0.002423 -0.000231 19 Atom 0.174358 0.298196 0.072546 20 Atom 0.309521 1.396716 0.296409 21 Atom -0.003877 0.000703 0.002706 22 Atom -0.019396 0.127259 -0.169252 23 Atom 0.000448 0.007449 0.024218 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0063 -0.842 -0.300 -0.281 0.8056 -0.2661 0.5294 1 C(13) Bbb -0.0032 -0.430 -0.153 -0.143 -0.4765 0.2402 0.8457 Bcc 0.0095 1.272 0.454 0.424 0.3522 0.9335 -0.0667 Baa -0.0026 -1.413 -0.504 -0.471 -0.6225 0.6672 0.4091 2 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 0.5985 0.0690 0.7982 Bcc 0.0044 2.346 0.837 0.783 0.5043 0.7417 -0.4422 Baa -0.0054 -2.875 -1.026 -0.959 -0.6225 0.3591 0.6954 3 H(1) Bbb -0.0032 -1.710 -0.610 -0.570 0.7093 -0.1168 0.6952 Bcc 0.0086 4.584 1.636 1.529 0.3309 0.9260 -0.1820 Baa -0.0033 -1.762 -0.629 -0.588 -0.4257 0.5893 0.6867 4 H(1) Bbb -0.0024 -1.292 -0.461 -0.431 0.5491 -0.4350 0.7136 Bcc 0.0057 3.054 1.090 1.019 0.7192 0.6808 -0.1384 Baa -0.0247 -3.310 -1.181 -1.104 -0.1513 0.9770 0.1500 5 C(13) Bbb -0.0069 -0.929 -0.331 -0.310 -0.6728 -0.2130 0.7085 Bcc 0.0316 4.239 1.512 1.414 0.7242 0.0063 0.6896 Baa -0.0286 -3.837 -1.369 -1.280 -0.2845 0.9584 -0.0213 6 C(13) Bbb -0.0161 -2.167 -0.773 -0.723 0.9306 0.2814 0.2342 Bcc 0.0447 6.004 2.142 2.003 -0.2305 -0.0468 0.9719 Baa -0.0059 -3.155 -1.126 -1.053 0.8773 0.2600 0.4034 7 H(1) Bbb -0.0035 -1.865 -0.666 -0.622 -0.0845 0.9111 -0.4035 Bcc 0.0094 5.021 1.791 1.675 -0.4724 0.3199 0.8213 Baa -0.0060 -3.226 -1.151 -1.076 0.7934 0.3234 0.5157 8 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 -0.5219 0.7975 0.3027 Bcc 0.0092 4.893 1.746 1.632 -0.3134 -0.5093 0.8015 Baa -0.3111 -41.744 -14.895 -13.924 0.8250 -0.5440 -0.1533 9 C(13) Bbb -0.3048 -40.904 -14.596 -13.644 0.4974 0.8277 -0.2600 Bcc 0.6159 82.649 29.491 27.569 0.2683 0.1382 0.9534 Baa -0.1127 -60.110 -21.449 -20.051 0.1311 0.9789 -0.1568 10 H(1) Bbb -0.1005 -53.614 -19.131 -17.884 0.7640 -0.2005 -0.6132 Bcc 0.2131 113.725 40.580 37.934 0.6317 0.0394 0.7742 Baa -0.0124 -1.662 -0.593 -0.554 -0.6520 0.0994 0.7517 11 C(13) Bbb -0.0102 -1.371 -0.489 -0.457 -0.5341 0.6435 -0.5483 Bcc 0.0226 3.032 1.082 1.011 0.5382 0.7590 0.3665 Baa -0.0075 -4.026 -1.437 -1.343 0.8025 0.0488 -0.5947 12 H(1) Bbb -0.0049 -2.589 -0.924 -0.864 0.5966 -0.0877 0.7978 Bcc 0.0124 6.615 2.360 2.207 0.0132 0.9950 0.0995 Baa -0.0071 -3.786 -1.351 -1.263 -0.5075 0.6225 0.5958 13 H(1) Bbb -0.0050 -2.661 -0.949 -0.888 0.4889 -0.3613 0.7940 Bcc 0.0121 6.447 2.301 2.151 0.7095 0.6942 -0.1209 Baa -0.0052 -2.750 -0.981 -0.917 0.8983 -0.3711 -0.2351 14 H(1) Bbb -0.0033 -1.764 -0.629 -0.588 -0.0303 -0.5863 0.8095 Bcc 0.0085 4.514 1.611 1.506 0.4383 0.7201 0.5379 Baa -0.0029 -0.385 -0.137 -0.128 -0.1102 0.9878 -0.1103 15 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.6624 0.1557 0.7328 Bcc 0.0037 0.494 0.176 0.165 0.7410 0.0077 -0.6715 Baa -0.0030 -1.589 -0.567 -0.530 0.2685 0.9416 -0.2032 16 H(1) Bbb -0.0016 -0.879 -0.313 -0.293 0.6210 -0.0079 0.7838 Bcc 0.0046 2.467 0.880 0.823 0.7364 -0.3366 -0.5868 Baa -0.0021 -1.105 -0.394 -0.369 -0.1582 0.9869 -0.0323 17 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 0.6405 0.1275 0.7573 Bcc 0.0035 1.884 0.672 0.628 0.7515 0.0992 -0.6523 Baa -0.0024 -1.255 -0.448 -0.419 0.0991 0.9532 0.2856 18 H(1) Bbb -0.0019 -1.004 -0.358 -0.335 0.4292 -0.2999 0.8520 Bcc 0.0042 2.260 0.806 0.754 0.8978 0.0382 -0.4388 Baa -0.2669 19.309 6.890 6.441 -0.5733 0.6123 0.5444 19 O(17) Bbb -0.1928 13.950 4.978 4.653 0.1675 0.7380 -0.6537 Bcc 0.4596 -33.260 -11.868 -11.094 0.8020 0.2835 0.5257 Baa -0.9629 69.672 24.861 23.240 0.4504 0.6334 -0.6292 20 O(17) Bbb -0.9479 68.592 24.475 22.880 -0.5205 0.7589 0.3913 Bcc 1.9108 -138.264 -49.336 -46.120 0.7254 0.1513 0.6715 Baa -0.0060 -3.182 -1.135 -1.061 -0.5216 -0.3236 0.7894 21 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.7940 0.1546 0.5880 Bcc 0.0087 4.639 1.655 1.547 -0.3123 0.9335 0.1763 Baa -0.2633 19.053 6.799 6.355 0.8665 -0.4251 -0.2617 22 O(17) Bbb -0.2347 16.981 6.059 5.664 0.4685 0.8735 0.1321 Bcc 0.4980 -36.034 -12.858 -12.020 0.1724 -0.2371 0.9561 Baa -0.0247 1.790 0.639 0.597 0.1927 0.7404 -0.6440 23 O(17) Bbb -0.0020 0.144 0.051 0.048 0.9583 -0.2830 -0.0387 Bcc 0.0267 -1.934 -0.690 -0.645 0.2109 0.6097 0.7641 --------------------------------------------------------------------------------- 1\1\GINC-NODE051\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.5268921575,1.532638933,0.1707609258\H,1.6730929095,2.1 246615101,-0.73271184\H,0.6677676851,1.9278924997,0.7034009641\H,2.408 3075862,1.632882323,0.8032803097\C,1.3285659933,0.0718569634,-0.205622 9218\C,0.0199889642,-0.1628262852,-1.0104052856\H,0.1758779101,-1.0267 476799,-1.6576627899\H,-0.172241788,0.703740672,-1.640339851\C,-1.2052 508093,-0.4393992523,-0.1515629495\H,-0.667090506,-0.3482793493,1.0443 428109\C,-1.774313488,-1.83044675,-0.2172787023\H,-0.993378341,-2.5411 087165,0.048573852\H,-2.606047114,-1.94644075,0.4748622295\H,-2.122811 056,-2.0578764687,-1.2278492345\C,2.5267226357,-0.4596157365,-0.973686 9665\H,2.4333711067,-1.5337085305,-1.1322163878\H,2.5897031883,0.03025 98864,-1.9451007604\H,3.4479260487,-0.2655549611,-0.4260522585\O,1.270 5198714,-0.7611074519,0.9622317326\O,0.2763208128,-0.3053844618,1.8132 339907\H,-1.9900399704,1.9978604714,0.7442174507\O,-2.2695121886,0.447 4766302,-0.2611647097\O,-1.808003608,1.7883135047,-0.1788536086\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-537.1466335\S2=0.757876\S2-1=0.\S2A= 0.750034\RMSD=5.997e-09\RMSF=2.346e-06\Dipole=-0.0444661,0.1270836,-0. 6433153\Quadrupole=0.2007561,1.7955418,-1.9962979,1.8639528,-4.5688729 ,3.7915047\PG=C01 [X(C6H13O4)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 13 days 17 hours 17 minutes 29.0 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 02:35:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.5268921575,1.532638933,0.1707609258 H,0,1.6730929095,2.1246615101,-0.73271184 H,0,0.6677676851,1.9278924997,0.7034009641 H,0,2.4083075862,1.632882323,0.8032803097 C,0,1.3285659933,0.0718569634,-0.2056229218 C,0,0.0199889642,-0.1628262852,-1.0104052856 H,0,0.1758779101,-1.0267476799,-1.6576627899 H,0,-0.172241788,0.703740672,-1.640339851 C,0,-1.2052508093,-0.4393992523,-0.1515629495 H,0,-0.667090506,-0.3482793493,1.0443428109 C,0,-1.774313488,-1.83044675,-0.2172787023 H,0,-0.993378341,-2.5411087165,0.048573852 H,0,-2.606047114,-1.94644075,0.4748622295 H,0,-2.122811056,-2.0578764687,-1.2278492345 C,0,2.5267226357,-0.4596157365,-0.9736869665 H,0,2.4333711067,-1.5337085305,-1.1322163878 H,0,2.5897031883,0.0302598864,-1.9451007604 H,0,3.4479260487,-0.2655549611,-0.4260522585 O,0,1.2705198714,-0.7611074519,0.9622317326 O,0,0.2763208128,-0.3053844618,1.8132339907 H,0,-1.9900399704,1.9978604714,0.7442174507 O,0,-2.2695121886,0.4474766302,-0.2611647097 O,0,-1.808003608,1.7883135047,-0.1788536086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0854 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5192 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4356 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5216 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5044 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3897 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.2178 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3858 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9639 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4204 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8275 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.506 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7813 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.5837 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7192 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5107 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9864 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.1672 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.4536 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.4334 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.8971 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8533 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.159 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.4048 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.2047 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.8225 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2179 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 116.6158 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 117.139 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 107.2758 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 108.7561 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.0928 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.6975 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8626 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.5813 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7966 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.5364 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.815 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.52 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5629 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.7373 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6167 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.7403 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 99.0023 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 110.4281 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 101.4988 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.4276 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.9135 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 174.0254 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.5509 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.892 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -65.9961 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.1879 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.4709 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 54.6409 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 151.2994 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 33.9529 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -88.7506 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 26.6649 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -90.6815 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 146.615 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -86.0284 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 156.6251 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 33.9216 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.0167 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -67.2262 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.5872 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -61.4825 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 58.2745 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.088 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.458 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.215 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.9716 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 55.5829 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -67.9157 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 175.0184 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -111.2944 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 119.6461 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 8.6728 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -120.3867 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 126.034 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -3.0255 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 56.6717 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 176.469 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -62.5397 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -169.6848 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -49.8875 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 71.1038 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -47.8433 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 178.7927 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 56.3823 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) -98.6596 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526892 1.532639 0.170761 2 1 0 1.673093 2.124662 -0.732712 3 1 0 0.667768 1.927892 0.703401 4 1 0 2.408308 1.632882 0.803280 5 6 0 1.328566 0.071857 -0.205623 6 6 0 0.019989 -0.162826 -1.010405 7 1 0 0.175878 -1.026748 -1.657663 8 1 0 -0.172242 0.703741 -1.640340 9 6 0 -1.205251 -0.439399 -0.151563 10 1 0 -0.667091 -0.348279 1.044343 11 6 0 -1.774313 -1.830447 -0.217279 12 1 0 -0.993378 -2.541109 0.048574 13 1 0 -2.606047 -1.946441 0.474862 14 1 0 -2.122811 -2.057876 -1.227849 15 6 0 2.526723 -0.459616 -0.973687 16 1 0 2.433371 -1.533709 -1.132216 17 1 0 2.589703 0.030260 -1.945101 18 1 0 3.447926 -0.265555 -0.426052 19 8 0 1.270520 -0.761107 0.962232 20 8 0 0.276321 -0.305384 1.813234 21 1 0 -1.990040 1.997860 0.744217 22 8 0 -2.269512 0.447477 -0.261165 23 8 0 -1.808004 1.788314 -0.178854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090013 0.000000 3 H 1.085369 1.764034 0.000000 4 H 1.089506 1.772473 1.768187 0.000000 5 C 1.521474 2.147214 2.169757 2.149541 0.000000 6 C 2.557443 2.835924 2.779902 3.495439 1.554067 7 H 3.423278 3.609511 3.813984 4.256009 2.155004 8 H 2.618055 2.499613 2.774398 3.673393 2.170280 9 C 3.384883 3.898334 3.137393 4.273626 2.585446 10 H 3.019033 3.840549 2.660648 3.666222 2.391981 11 C 4.728518 5.271922 4.575645 5.525442 3.639609 12 H 4.791880 5.430459 4.812502 5.437210 3.504801 13 H 5.410883 6.028528 5.077455 6.169535 4.474122 14 H 5.307376 5.669892 5.234827 6.186940 4.182429 15 C 2.505694 2.732259 3.459557 2.747760 1.519199 16 H 3.452816 3.757832 4.297619 3.711344 2.158011 17 H 2.804208 2.587775 3.782778 3.186676 2.148949 18 H 2.698158 2.992859 3.717009 2.489203 2.157342 19 O 2.439964 3.370840 2.767856 2.655374 1.435647 20 O 2.764051 3.786547 2.524378 3.053236 2.307664 21 H 3.593619 3.951701 2.659042 4.413860 3.952826 22 O 3.972005 4.310388 3.427773 4.941683 3.618058 23 O 3.362905 3.540893 2.631976 4.331977 3.575613 6 7 8 9 10 6 C 0.000000 7 H 1.090690 0.000000 8 H 1.088443 1.765241 0.000000 9 C 1.521616 2.126225 2.142506 0.000000 10 H 2.174502 2.910627 2.925601 1.314576 0.000000 11 C 2.574787 2.554190 3.318711 1.504382 2.239297 12 H 2.793667 2.563531 3.749099 2.121822 2.430333 13 H 3.504763 3.623894 4.173841 2.150770 2.576428 14 H 2.868813 2.555765 3.406083 2.149367 3.194480 15 C 2.524509 2.513152 3.013674 3.821508 3.779588 16 H 2.778231 2.372631 3.471828 3.924126 3.969322 17 H 2.741235 2.650743 2.859160 4.223628 4.436978 18 H 3.478904 3.578069 3.939498 4.664507 4.370614 19 O 2.411030 2.851781 3.316733 2.733766 1.982802 20 O 2.838832 3.546488 3.625840 2.464435 1.217809 21 H 3.433291 4.428147 3.265769 2.712665 2.710100 22 O 2.485085 3.178597 2.523160 1.389681 2.214799 23 O 2.799997 3.747964 2.447030 2.307977 2.713470 11 12 13 14 15 11 C 0.000000 12 H 1.088842 0.000000 13 H 1.088253 1.770890 0.000000 14 H 1.092899 1.771549 1.773460 0.000000 15 C 4.577144 4.215298 5.536630 4.923129 0.000000 16 H 4.316222 3.761879 5.305543 4.587232 1.089735 17 H 5.048984 4.839953 6.062952 5.204090 1.089766 18 H 5.455663 5.012843 6.347253 5.906641 1.089118 19 O 3.435948 3.021326 4.082930 4.241787 2.327386 20 O 3.264031 3.118433 3.576639 4.251500 3.585390 21 H 3.953094 4.698882 4.001191 4.511727 5.421396 22 O 2.331541 3.264368 2.527020 2.689385 4.932988 23 O 3.619121 4.411262 3.874611 3.999084 4.947201 16 17 18 19 20 16 H 0.000000 17 H 1.769525 0.000000 18 H 1.770933 1.769622 0.000000 19 O 2.517111 3.289238 2.629449 0.000000 20 O 3.851925 4.426000 3.882663 1.385756 0.000000 21 H 5.963183 5.663738 6.005336 4.276761 3.403546 22 O 5.176962 5.159621 5.764087 3.935632 3.369154 23 O 5.471196 5.054721 5.648387 4.156793 3.563200 21 22 23 21 H 0.000000 22 O 1.868847 0.000000 23 O 0.963902 1.420426 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538490 1.529273 0.163971 2 1 0 1.681288 2.116485 -0.743178 3 1 0 0.681492 1.927488 0.697831 4 1 0 2.422360 1.632704 0.792539 5 6 0 1.338483 0.066557 -0.203914 6 6 0 0.026767 -0.172148 -1.002380 7 1 0 0.180018 -1.039506 -1.645658 8 1 0 -0.167763 0.691111 -1.636140 9 6 0 -1.195186 -0.443961 -0.137357 10 1 0 -0.652391 -0.346615 1.055961 11 6 0 -1.764714 -1.835236 -0.193517 12 1 0 -0.982868 -2.544620 0.073069 13 1 0 -2.593784 -1.947423 0.502438 14 1 0 -2.117152 -2.067944 -1.201516 15 6 0 2.533578 -0.469180 -0.973784 16 1 0 2.439447 -1.544079 -1.126270 17 1 0 2.592878 0.015542 -1.948010 18 1 0 3.456922 -0.272388 -0.430748 19 8 0 1.284823 -0.760212 0.968544 20 8 0 0.293993 -0.299821 1.820961 21 1 0 -1.976127 1.998138 0.748551 22 8 0 -2.259725 0.442510 -0.247532 23 8 0 -1.797693 1.783682 -0.174096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7952516 1.0038432 0.8923330 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.3715435695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.3554979768 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts25.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146633485 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.15490903D+03 **** Warning!!: The largest beta MO coefficient is 0.15651522D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.15D+01 3.61D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.39D+01 3.74D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.27D-01 1.18D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.34D-02 9.98D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.22D-04 1.14D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.54D-06 1.19D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.24D-08 1.15D-05. 56 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.67D-10 1.39D-06. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.62D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.40D-14 1.54D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.29D-15 4.19D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.73D-15 3.30D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.23D-15 4.12D-09. 2 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 7.76D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 561 with 72 vectors. Isotropic polarizability for W= 0.000000 101.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34404 -19.32893 -19.31483 -19.30037 -10.36624 Alpha occ. eigenvalues -- -10.35798 -10.29986 -10.29337 -10.28371 -10.27474 Alpha occ. eigenvalues -- -1.26579 -1.24093 -1.04879 -0.99394 -0.90513 Alpha occ. eigenvalues -- -0.86025 -0.80741 -0.79760 -0.71015 -0.68462 Alpha occ. eigenvalues -- -0.64751 -0.60937 -0.58868 -0.56540 -0.56259 Alpha occ. eigenvalues -- -0.55621 -0.52930 -0.51979 -0.50524 -0.49068 Alpha occ. eigenvalues -- -0.48518 -0.47190 -0.46589 -0.46245 -0.44219 Alpha occ. eigenvalues -- -0.43485 -0.42402 -0.40515 -0.39023 -0.34492 Alpha occ. eigenvalues -- -0.29216 Alpha virt. eigenvalues -- 0.02888 0.03265 0.03479 0.04174 0.04866 Alpha virt. eigenvalues -- 0.05285 0.05709 0.06074 0.06494 0.07511 Alpha virt. eigenvalues -- 0.07623 0.08002 0.08302 0.09067 0.09751 Alpha virt. eigenvalues -- 0.10875 0.11037 0.11390 0.11912 0.12099 Alpha virt. eigenvalues -- 0.12823 0.13315 0.13566 0.13717 0.13939 Alpha virt. eigenvalues -- 0.14421 0.14824 0.15045 0.15543 0.15860 Alpha virt. eigenvalues -- 0.16332 0.16838 0.17176 0.17546 0.17721 Alpha virt. eigenvalues -- 0.18890 0.19053 0.20078 0.20776 0.21045 Alpha virt. eigenvalues -- 0.21442 0.21852 0.22446 0.22656 0.23183 Alpha virt. eigenvalues -- 0.23667 0.23867 0.24830 0.25268 0.25419 Alpha virt. eigenvalues -- 0.25823 0.26228 0.26657 0.27012 0.27961 Alpha virt. eigenvalues -- 0.28155 0.28585 0.29212 0.29531 0.29910 Alpha virt. eigenvalues -- 0.30423 0.30826 0.31359 0.32070 0.32529 Alpha virt. eigenvalues -- 0.33154 0.33215 0.33886 0.33942 0.34413 Alpha virt. eigenvalues -- 0.35444 0.35900 0.36655 0.36808 0.36925 Alpha virt. eigenvalues -- 0.37609 0.37857 0.38055 0.38766 0.39497 Alpha virt. eigenvalues -- 0.39722 0.40222 0.40375 0.40546 0.41148 Alpha virt. eigenvalues -- 0.41359 0.41798 0.42078 0.42664 0.42900 Alpha virt. eigenvalues -- 0.43032 0.43791 0.44053 0.44736 0.44991 Alpha virt. eigenvalues -- 0.45501 0.45804 0.46049 0.46902 0.47270 Alpha virt. eigenvalues -- 0.47563 0.48333 0.48465 0.49096 0.49387 Alpha virt. eigenvalues -- 0.49708 0.50686 0.51029 0.51554 0.51919 Alpha virt. eigenvalues -- 0.52231 0.52299 0.53048 0.53933 0.54433 Alpha virt. eigenvalues -- 0.54569 0.55276 0.55709 0.56107 0.56420 Alpha virt. eigenvalues -- 0.57182 0.57353 0.58215 0.58852 0.59012 Alpha virt. eigenvalues -- 0.59433 0.60320 0.60633 0.60896 0.61477 Alpha virt. eigenvalues -- 0.62157 0.63083 0.64017 0.64238 0.64817 Alpha virt. eigenvalues -- 0.65134 0.65506 0.66009 0.66970 0.67598 Alpha virt. eigenvalues -- 0.67797 0.68605 0.69808 0.70923 0.71677 Alpha virt. eigenvalues -- 0.72039 0.72239 0.72807 0.73963 0.74758 Alpha virt. eigenvalues -- 0.75739 0.76142 0.77046 0.77770 0.78156 Alpha virt. eigenvalues -- 0.78787 0.79405 0.79744 0.80667 0.81066 Alpha virt. eigenvalues -- 0.82031 0.82190 0.82551 0.83653 0.83926 Alpha virt. eigenvalues -- 0.84438 0.85619 0.86250 0.86859 0.87040 Alpha virt. eigenvalues -- 0.87551 0.87892 0.88770 0.89252 0.90250 Alpha virt. eigenvalues -- 0.90534 0.90930 0.91268 0.91644 0.92519 Alpha virt. eigenvalues -- 0.92874 0.93280 0.93829 0.94789 0.95278 Alpha virt. eigenvalues -- 0.95649 0.95872 0.96445 0.96520 0.97164 Alpha virt. eigenvalues -- 0.98303 0.99096 0.99333 0.99847 1.00593 Alpha virt. eigenvalues -- 1.00654 1.01015 1.01747 1.03091 1.03417 Alpha virt. eigenvalues -- 1.03737 1.04566 1.05386 1.05581 1.06231 Alpha virt. eigenvalues -- 1.06956 1.07824 1.08217 1.08595 1.09159 Alpha virt. eigenvalues -- 1.09554 1.10208 1.11139 1.11924 1.12494 Alpha virt. eigenvalues -- 1.12957 1.13444 1.13877 1.14939 1.15387 Alpha virt. eigenvalues -- 1.15945 1.16221 1.17198 1.18205 1.18476 Alpha virt. eigenvalues -- 1.19013 1.19563 1.20852 1.21526 1.22421 Alpha virt. eigenvalues -- 1.23061 1.23185 1.24181 1.24447 1.25080 Alpha virt. eigenvalues -- 1.25571 1.26731 1.27335 1.28080 1.28856 Alpha virt. eigenvalues -- 1.29318 1.30567 1.31379 1.32038 1.32766 Alpha virt. eigenvalues -- 1.33564 1.34506 1.34789 1.35442 1.35669 Alpha virt. eigenvalues -- 1.36843 1.37995 1.38773 1.38889 1.39420 Alpha virt. eigenvalues -- 1.41229 1.41404 1.42009 1.42700 1.43369 Alpha virt. eigenvalues -- 1.43832 1.44898 1.45505 1.46541 1.46920 Alpha virt. eigenvalues -- 1.47632 1.48588 1.48994 1.49113 1.49546 Alpha virt. eigenvalues -- 1.51079 1.51667 1.52544 1.52724 1.53154 Alpha virt. eigenvalues -- 1.54074 1.55052 1.55959 1.56586 1.56943 Alpha virt. eigenvalues -- 1.57535 1.58000 1.58228 1.59314 1.59869 Alpha virt. eigenvalues -- 1.60764 1.61130 1.61963 1.62238 1.63028 Alpha virt. eigenvalues -- 1.63653 1.64106 1.65249 1.65512 1.65902 Alpha virt. eigenvalues -- 1.66247 1.66950 1.67680 1.67876 1.68757 Alpha virt. eigenvalues -- 1.69557 1.69856 1.70521 1.71541 1.72415 Alpha virt. eigenvalues -- 1.73357 1.74092 1.74558 1.75617 1.76668 Alpha virt. eigenvalues -- 1.77123 1.77623 1.78874 1.79092 1.79770 Alpha virt. eigenvalues -- 1.80269 1.81692 1.81954 1.82116 1.83109 Alpha virt. eigenvalues -- 1.84039 1.84546 1.85962 1.86771 1.86906 Alpha virt. eigenvalues -- 1.87293 1.89034 1.89139 1.89808 1.90476 Alpha virt. eigenvalues -- 1.91655 1.92988 1.93117 1.93924 1.94773 Alpha virt. eigenvalues -- 1.96485 1.97404 1.97868 1.98624 1.99278 Alpha virt. eigenvalues -- 2.00314 2.00787 2.01339 2.02767 2.03468 Alpha virt. eigenvalues -- 2.04183 2.05310 2.06555 2.07632 2.08868 Alpha virt. eigenvalues -- 2.09635 2.11104 2.11428 2.12054 2.13146 Alpha virt. eigenvalues -- 2.13735 2.14048 2.15615 2.16455 2.17293 Alpha virt. eigenvalues -- 2.17707 2.18712 2.18816 2.20240 2.21018 Alpha virt. eigenvalues -- 2.21577 2.22375 2.24608 2.25063 2.25850 Alpha virt. eigenvalues -- 2.27242 2.28873 2.29772 2.30799 2.32742 Alpha virt. eigenvalues -- 2.32824 2.33507 2.34123 2.35900 2.37057 Alpha virt. eigenvalues -- 2.37406 2.38453 2.39128 2.40415 2.41772 Alpha virt. eigenvalues -- 2.43715 2.45114 2.45806 2.46804 2.48008 Alpha virt. eigenvalues -- 2.48492 2.49248 2.52132 2.53261 2.54604 Alpha virt. eigenvalues -- 2.55942 2.57631 2.59963 2.61839 2.62887 Alpha virt. eigenvalues -- 2.63784 2.65910 2.67084 2.68729 2.69845 Alpha virt. eigenvalues -- 2.70973 2.74423 2.76331 2.76750 2.77038 Alpha virt. eigenvalues -- 2.79981 2.80509 2.81853 2.83435 2.84660 Alpha virt. eigenvalues -- 2.85450 2.87974 2.89550 2.91641 2.92058 Alpha virt. eigenvalues -- 2.94471 2.97192 2.98577 2.99853 3.01703 Alpha virt. eigenvalues -- 3.03499 3.04409 3.05456 3.06947 3.07826 Alpha virt. eigenvalues -- 3.10823 3.12571 3.15898 3.17098 3.19273 Alpha virt. eigenvalues -- 3.20978 3.22018 3.22872 3.23721 3.26043 Alpha virt. eigenvalues -- 3.27817 3.28653 3.29438 3.31879 3.33771 Alpha virt. eigenvalues -- 3.34282 3.35691 3.36312 3.37549 3.40144 Alpha virt. eigenvalues -- 3.41953 3.42866 3.43209 3.44817 3.45720 Alpha virt. eigenvalues -- 3.46280 3.47323 3.49448 3.50522 3.51496 Alpha virt. eigenvalues -- 3.53473 3.54147 3.54479 3.55109 3.56649 Alpha virt. eigenvalues -- 3.57068 3.58696 3.59903 3.60490 3.61011 Alpha virt. eigenvalues -- 3.61765 3.62390 3.63808 3.65023 3.66489 Alpha virt. eigenvalues -- 3.67338 3.67855 3.68867 3.69935 3.70324 Alpha virt. eigenvalues -- 3.70520 3.72804 3.74298 3.74543 3.75321 Alpha virt. eigenvalues -- 3.76764 3.78743 3.79666 3.80710 3.81331 Alpha virt. eigenvalues -- 3.81644 3.83325 3.84632 3.85114 3.86374 Alpha virt. eigenvalues -- 3.87650 3.88803 3.90741 3.92173 3.93192 Alpha virt. eigenvalues -- 3.94776 3.95688 3.96539 3.97013 3.98385 Alpha virt. eigenvalues -- 3.98943 4.00342 4.01183 4.02050 4.03403 Alpha virt. eigenvalues -- 4.04854 4.05931 4.07199 4.07650 4.09112 Alpha virt. eigenvalues -- 4.10763 4.12412 4.13333 4.14510 4.15042 Alpha virt. eigenvalues -- 4.16752 4.18102 4.18933 4.19565 4.20703 Alpha virt. eigenvalues -- 4.21510 4.21954 4.23515 4.24328 4.27014 Alpha virt. eigenvalues -- 4.27959 4.29798 4.30807 4.31586 4.32527 Alpha virt. eigenvalues -- 4.34518 4.35108 4.36244 4.37966 4.38341 Alpha virt. eigenvalues -- 4.40723 4.42019 4.43905 4.45981 4.46736 Alpha virt. eigenvalues -- 4.48142 4.49853 4.50925 4.52906 4.53773 Alpha virt. eigenvalues -- 4.54476 4.57388 4.57634 4.59715 4.60370 Alpha virt. eigenvalues -- 4.61871 4.62225 4.62902 4.64107 4.64291 Alpha virt. eigenvalues -- 4.65598 4.66154 4.67673 4.69066 4.70421 Alpha virt. eigenvalues -- 4.71548 4.72189 4.74136 4.75195 4.77760 Alpha virt. eigenvalues -- 4.79987 4.80974 4.81841 4.84253 4.84451 Alpha virt. eigenvalues -- 4.86777 4.88557 4.90423 4.90998 4.93105 Alpha virt. eigenvalues -- 4.93763 4.95812 4.96802 4.98205 4.99454 Alpha virt. eigenvalues -- 5.00658 5.02847 5.03327 5.04864 5.05932 Alpha virt. eigenvalues -- 5.07334 5.07854 5.09635 5.11558 5.12315 Alpha virt. eigenvalues -- 5.15092 5.15852 5.17344 5.17695 5.18269 Alpha virt. eigenvalues -- 5.19619 5.22785 5.23341 5.24079 5.26877 Alpha virt. eigenvalues -- 5.27992 5.28685 5.29584 5.31614 5.32076 Alpha virt. eigenvalues -- 5.33974 5.35189 5.37028 5.38853 5.39821 Alpha virt. eigenvalues -- 5.40986 5.41500 5.45405 5.46843 5.49290 Alpha virt. eigenvalues -- 5.50598 5.51302 5.53576 5.54367 5.55494 Alpha virt. eigenvalues -- 5.59804 5.60400 5.65018 5.68195 5.72234 Alpha virt. eigenvalues -- 5.73587 5.76380 5.80342 5.82058 5.83610 Alpha virt. eigenvalues -- 5.86112 5.86629 5.88027 5.90365 5.93086 Alpha virt. eigenvalues -- 5.94991 5.97041 5.98341 6.01219 6.06230 Alpha virt. eigenvalues -- 6.07923 6.09868 6.12994 6.15063 6.17425 Alpha virt. eigenvalues -- 6.21008 6.29198 6.30536 6.32185 6.39736 Alpha virt. eigenvalues -- 6.40888 6.43822 6.49860 6.50394 6.51330 Alpha virt. eigenvalues -- 6.56113 6.58981 6.60061 6.61179 6.62621 Alpha virt. eigenvalues -- 6.63798 6.65758 6.69375 6.71375 6.73162 Alpha virt. eigenvalues -- 6.75187 6.76379 6.80086 6.80808 6.82930 Alpha virt. eigenvalues -- 6.86714 6.91270 6.93082 6.93853 6.99291 Alpha virt. eigenvalues -- 7.02712 7.03016 7.04577 7.08122 7.08271 Alpha virt. eigenvalues -- 7.09857 7.10564 7.17156 7.18360 7.19634 Alpha virt. eigenvalues -- 7.21299 7.23559 7.28552 7.34145 7.43190 Alpha virt. eigenvalues -- 7.47632 7.49804 7.57958 7.63040 7.68136 Alpha virt. eigenvalues -- 7.75473 7.83166 7.85998 8.03485 8.10462 Alpha virt. eigenvalues -- 8.27192 8.44437 8.51928 14.58738 15.39895 Alpha virt. eigenvalues -- 15.89923 15.95941 17.69161 17.96503 18.22498 Alpha virt. eigenvalues -- 18.63478 19.31412 19.93020 Beta occ. eigenvalues -- -19.34155 -19.32885 -19.31277 -19.28922 -10.35949 Beta occ. eigenvalues -- -10.35774 -10.29953 -10.29351 -10.28374 -10.27469 Beta occ. eigenvalues -- -1.26178 -1.22748 -1.04395 -0.97793 -0.89654 Beta occ. eigenvalues -- -0.85417 -0.80550 -0.79719 -0.69844 -0.67503 Beta occ. eigenvalues -- -0.63894 -0.60245 -0.58025 -0.56007 -0.55743 Beta occ. eigenvalues -- -0.55179 -0.52296 -0.50956 -0.49432 -0.48804 Beta occ. eigenvalues -- -0.48250 -0.46621 -0.46283 -0.45609 -0.42901 Beta occ. eigenvalues -- -0.42316 -0.41894 -0.40312 -0.37101 -0.32657 Beta virt. eigenvalues -- -0.03646 0.03082 0.03399 0.03612 0.04374 Beta virt. eigenvalues -- 0.04949 0.05428 0.05849 0.06237 0.06697 Beta virt. eigenvalues -- 0.07592 0.07724 0.08170 0.08513 0.09234 Beta virt. eigenvalues -- 0.09935 0.11060 0.11159 0.11475 0.12102 Beta virt. eigenvalues -- 0.12274 0.12899 0.13414 0.13708 0.13851 Beta virt. eigenvalues -- 0.14117 0.14553 0.15060 0.15181 0.15669 Beta virt. eigenvalues -- 0.16238 0.16460 0.16928 0.17327 0.17682 Beta virt. eigenvalues -- 0.17884 0.19011 0.19192 0.20297 0.20930 Beta virt. eigenvalues -- 0.21245 0.21636 0.22128 0.22591 0.23070 Beta virt. eigenvalues -- 0.23331 0.23832 0.24034 0.25094 0.25489 Beta virt. eigenvalues -- 0.25567 0.26030 0.26412 0.26797 0.27158 Beta virt. eigenvalues -- 0.28105 0.28251 0.28697 0.29351 0.29679 Beta virt. eigenvalues -- 0.30059 0.30616 0.31031 0.31427 0.32399 Beta virt. eigenvalues -- 0.32745 0.33269 0.33456 0.33961 0.34060 Beta virt. eigenvalues -- 0.34611 0.35504 0.36007 0.36882 0.36958 Beta virt. eigenvalues -- 0.37042 0.37701 0.38083 0.38182 0.38915 Beta virt. eigenvalues -- 0.39665 0.39833 0.40522 0.40536 0.40883 Beta virt. eigenvalues -- 0.41248 0.41466 0.41890 0.42248 0.42816 Beta virt. eigenvalues -- 0.43140 0.43288 0.43906 0.44216 0.44898 Beta virt. eigenvalues -- 0.45068 0.45721 0.45945 0.46224 0.47034 Beta virt. eigenvalues -- 0.47386 0.47801 0.48454 0.48580 0.49208 Beta virt. eigenvalues -- 0.49502 0.49836 0.50842 0.51134 0.51615 Beta virt. eigenvalues -- 0.52003 0.52393 0.52639 0.53179 0.54133 Beta virt. eigenvalues -- 0.54528 0.54725 0.55336 0.55896 0.56199 Beta virt. eigenvalues -- 0.56563 0.57335 0.57518 0.58363 0.58972 Beta virt. eigenvalues -- 0.59299 0.59566 0.60425 0.60708 0.61018 Beta virt. eigenvalues -- 0.61583 0.62240 0.63257 0.64126 0.64357 Beta virt. eigenvalues -- 0.64909 0.65235 0.65588 0.66119 0.67109 Beta virt. eigenvalues -- 0.67690 0.67872 0.68671 0.69896 0.70980 Beta virt. eigenvalues -- 0.71768 0.72131 0.72362 0.72892 0.74000 Beta virt. eigenvalues -- 0.74883 0.75848 0.76236 0.77158 0.77821 Beta virt. eigenvalues -- 0.78214 0.78849 0.79518 0.79816 0.80749 Beta virt. eigenvalues -- 0.81159 0.82114 0.82269 0.82701 0.83710 Beta virt. eigenvalues -- 0.83986 0.84500 0.85749 0.86312 0.86974 Beta virt. eigenvalues -- 0.87158 0.87633 0.88090 0.88824 0.89350 Beta virt. eigenvalues -- 0.90343 0.90573 0.90987 0.91398 0.91717 Beta virt. eigenvalues -- 0.92605 0.92970 0.93378 0.93894 0.94885 Beta virt. eigenvalues -- 0.95338 0.95728 0.95949 0.96539 0.96588 Beta virt. eigenvalues -- 0.97271 0.98427 0.99199 0.99465 0.99931 Beta virt. eigenvalues -- 1.00688 1.00746 1.01078 1.01909 1.03177 Beta virt. eigenvalues -- 1.03572 1.03922 1.04648 1.05457 1.05645 Beta virt. eigenvalues -- 1.06287 1.07043 1.07937 1.08367 1.08662 Beta virt. eigenvalues -- 1.09285 1.09601 1.10305 1.11232 1.12031 Beta virt. eigenvalues -- 1.12601 1.13009 1.13525 1.13943 1.15020 Beta virt. eigenvalues -- 1.15490 1.16005 1.16284 1.17304 1.18276 Beta virt. eigenvalues -- 1.18604 1.19065 1.19630 1.20893 1.21649 Beta virt. eigenvalues -- 1.22470 1.23119 1.23323 1.24239 1.24522 Beta virt. eigenvalues -- 1.25177 1.25622 1.26782 1.27353 1.28197 Beta virt. eigenvalues -- 1.28940 1.29421 1.30603 1.31491 1.32074 Beta virt. eigenvalues -- 1.32856 1.33724 1.34546 1.34899 1.35496 Beta virt. eigenvalues -- 1.35744 1.36916 1.38074 1.38876 1.39008 Beta virt. eigenvalues -- 1.39538 1.41326 1.41514 1.42096 1.42764 Beta virt. eigenvalues -- 1.43502 1.43895 1.45035 1.45604 1.46600 Beta virt. eigenvalues -- 1.47009 1.47708 1.48660 1.49065 1.49217 Beta virt. eigenvalues -- 1.49645 1.51256 1.51771 1.52620 1.52828 Beta virt. eigenvalues -- 1.53275 1.54130 1.55195 1.55999 1.56661 Beta virt. eigenvalues -- 1.57062 1.57617 1.58088 1.58358 1.59488 Beta virt. eigenvalues -- 1.59979 1.60853 1.61204 1.62102 1.62404 Beta virt. eigenvalues -- 1.63122 1.63711 1.64166 1.65309 1.65654 Beta virt. eigenvalues -- 1.66031 1.66393 1.67002 1.67767 1.67946 Beta virt. eigenvalues -- 1.68844 1.69797 1.69948 1.70589 1.71772 Beta virt. eigenvalues -- 1.72529 1.73501 1.74273 1.74712 1.75732 Beta virt. eigenvalues -- 1.76775 1.77331 1.77730 1.78962 1.79160 Beta virt. eigenvalues -- 1.79940 1.80355 1.81828 1.82037 1.82291 Beta virt. eigenvalues -- 1.83233 1.84370 1.84659 1.86114 1.86866 Beta virt. eigenvalues -- 1.87015 1.87478 1.89172 1.89359 1.89935 Beta virt. eigenvalues -- 1.90690 1.91746 1.93115 1.93192 1.94117 Beta virt. eigenvalues -- 1.95012 1.96614 1.97620 1.98009 1.98791 Beta virt. eigenvalues -- 1.99357 2.00375 2.00928 2.01500 2.02939 Beta virt. eigenvalues -- 2.03583 2.04292 2.05398 2.06681 2.07787 Beta virt. eigenvalues -- 2.09009 2.09711 2.11229 2.11599 2.12139 Beta virt. eigenvalues -- 2.13211 2.13784 2.14166 2.15761 2.16585 Beta virt. eigenvalues -- 2.17437 2.17804 2.18800 2.18933 2.20340 Beta virt. eigenvalues -- 2.21134 2.21703 2.22500 2.24907 2.25228 Beta virt. eigenvalues -- 2.26037 2.27357 2.29037 2.29944 2.30999 Beta virt. eigenvalues -- 2.32961 2.33195 2.33686 2.34313 2.36160 Beta virt. eigenvalues -- 2.37199 2.37576 2.38769 2.39286 2.40591 Beta virt. eigenvalues -- 2.41986 2.43890 2.45419 2.46047 2.46924 Beta virt. eigenvalues -- 2.48244 2.48701 2.49360 2.52413 2.53493 Beta virt. eigenvalues -- 2.54957 2.56150 2.57784 2.60222 2.62157 Beta virt. eigenvalues -- 2.63275 2.64155 2.66186 2.67337 2.69038 Beta virt. eigenvalues -- 2.70081 2.71423 2.74617 2.76565 2.76926 Beta virt. eigenvalues -- 2.77307 2.80277 2.80758 2.82101 2.83720 Beta virt. eigenvalues -- 2.84913 2.85662 2.88297 2.89903 2.91922 Beta virt. eigenvalues -- 2.92256 2.94795 2.97594 2.98860 3.00187 Beta virt. eigenvalues -- 3.02118 3.03780 3.04678 3.05696 3.07287 Beta virt. eigenvalues -- 3.07980 3.11230 3.12872 3.16046 3.17336 Beta virt. eigenvalues -- 3.19482 3.21244 3.22259 3.23038 3.24041 Beta virt. eigenvalues -- 3.26317 3.28162 3.28890 3.29665 3.32141 Beta virt. eigenvalues -- 3.34028 3.34563 3.35928 3.36615 3.37769 Beta virt. eigenvalues -- 3.40433 3.42174 3.43096 3.43416 3.44913 Beta virt. eigenvalues -- 3.46087 3.46533 3.47519 3.49715 3.50682 Beta virt. eigenvalues -- 3.51741 3.53628 3.54342 3.54765 3.55225 Beta virt. eigenvalues -- 3.56793 3.57251 3.58940 3.60175 3.60602 Beta virt. eigenvalues -- 3.61248 3.61991 3.62734 3.63957 3.65244 Beta virt. eigenvalues -- 3.66701 3.67590 3.68024 3.69087 3.70124 Beta virt. eigenvalues -- 3.70598 3.70809 3.72959 3.74478 3.74796 Beta virt. eigenvalues -- 3.75425 3.76893 3.78930 3.79907 3.80963 Beta virt. eigenvalues -- 3.81485 3.81824 3.83474 3.84803 3.85324 Beta virt. eigenvalues -- 3.86520 3.87851 3.89113 3.91056 3.92331 Beta virt. eigenvalues -- 3.93384 3.94902 3.95858 3.96754 3.97318 Beta virt. eigenvalues -- 3.98684 3.99132 4.00791 4.01494 4.02212 Beta virt. eigenvalues -- 4.03571 4.05740 4.06187 4.07376 4.07900 Beta virt. eigenvalues -- 4.09335 4.10970 4.12656 4.13587 4.14700 Beta virt. eigenvalues -- 4.15281 4.17118 4.18289 4.19434 4.19767 Beta virt. eigenvalues -- 4.20870 4.21848 4.22151 4.23676 4.24480 Beta virt. eigenvalues -- 4.27248 4.28374 4.30059 4.30972 4.31895 Beta virt. eigenvalues -- 4.32888 4.34732 4.35388 4.36531 4.38191 Beta virt. eigenvalues -- 4.38561 4.40864 4.42180 4.44072 4.46148 Beta virt. eigenvalues -- 4.46838 4.48338 4.50052 4.51061 4.53153 Beta virt. eigenvalues -- 4.53901 4.54604 4.57589 4.57819 4.59854 Beta virt. eigenvalues -- 4.60550 4.61959 4.62603 4.63016 4.64362 Beta virt. eigenvalues -- 4.64385 4.65743 4.66406 4.67879 4.69327 Beta virt. eigenvalues -- 4.70617 4.71828 4.72352 4.74263 4.75395 Beta virt. eigenvalues -- 4.77963 4.80076 4.81171 4.82002 4.84451 Beta virt. eigenvalues -- 4.84823 4.87085 4.88921 4.90560 4.91266 Beta virt. eigenvalues -- 4.93441 4.94058 4.95931 4.96976 4.98468 Beta virt. eigenvalues -- 4.99699 5.00845 5.02972 5.03536 5.05027 Beta virt. eigenvalues -- 5.06095 5.07500 5.08062 5.09796 5.11679 Beta virt. eigenvalues -- 5.12458 5.15225 5.16283 5.17474 5.17880 Beta virt. eigenvalues -- 5.18467 5.19823 5.22913 5.23501 5.24222 Beta virt. eigenvalues -- 5.27036 5.28098 5.28773 5.29802 5.31842 Beta virt. eigenvalues -- 5.32215 5.34118 5.35368 5.37117 5.39098 Beta virt. eigenvalues -- 5.39918 5.41264 5.41648 5.45529 5.47002 Beta virt. eigenvalues -- 5.49440 5.50714 5.51457 5.53747 5.54497 Beta virt. eigenvalues -- 5.55610 5.59893 5.60561 5.65344 5.68762 Beta virt. eigenvalues -- 5.72606 5.73813 5.76664 5.80941 5.82749 Beta virt. eigenvalues -- 5.83779 5.86219 5.87054 5.88230 5.90480 Beta virt. eigenvalues -- 5.93249 5.95151 5.97204 5.98418 6.01426 Beta virt. eigenvalues -- 6.06315 6.08068 6.10073 6.13278 6.15198 Beta virt. eigenvalues -- 6.17620 6.21388 6.29734 6.30867 6.32470 Beta virt. eigenvalues -- 6.40226 6.41375 6.44809 6.50153 6.51049 Beta virt. eigenvalues -- 6.51596 6.56277 6.59182 6.60167 6.61487 Beta virt. eigenvalues -- 6.63063 6.64154 6.66833 6.69742 6.71745 Beta virt. eigenvalues -- 6.74167 6.75610 6.77371 6.80327 6.81358 Beta virt. eigenvalues -- 6.83336 6.87189 6.92893 6.93460 6.94012 Beta virt. eigenvalues -- 6.99350 7.03013 7.03596 7.05087 7.08354 Beta virt. eigenvalues -- 7.09706 7.10559 7.11365 7.18647 7.19153 Beta virt. eigenvalues -- 7.20839 7.21922 7.24694 7.30482 7.34569 Beta virt. eigenvalues -- 7.44537 7.48486 7.51166 7.59576 7.64720 Beta virt. eigenvalues -- 7.68439 7.75821 7.83558 7.87034 8.05443 Beta virt. eigenvalues -- 8.12265 8.27338 8.44626 8.52440 14.60113 Beta virt. eigenvalues -- 15.40151 15.90078 15.96257 17.69406 17.96739 Beta virt. eigenvalues -- 18.22518 18.63749 19.31587 19.93211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.864209 0.390803 0.443262 0.476010 -0.512227 -0.003490 2 H 0.390803 0.389507 -0.018934 0.002018 0.055039 -0.018347 3 H 0.443262 -0.018934 0.409888 -0.024211 -0.156809 -0.048430 4 H 0.476010 0.002018 -0.024211 0.410035 -0.062678 0.024420 5 C -0.512227 0.055039 -0.156809 -0.062678 6.454362 -0.490096 6 C -0.003490 -0.018347 -0.048430 0.024420 -0.490096 7.102864 7 H 0.089017 0.011915 -0.000110 0.003591 -0.083982 0.468497 8 H -0.109282 -0.030939 -0.002681 0.000758 0.187081 0.175176 9 C -0.030932 0.010683 0.002157 -0.003961 0.196016 -0.563481 10 H -0.050656 -0.002789 -0.010799 -0.001256 -0.009554 -0.097427 11 C 0.006258 0.002926 0.000909 -0.000011 -0.077384 -0.020353 12 H -0.004658 -0.000033 0.000463 -0.000102 0.006865 0.010947 13 H 0.002661 0.000243 -0.000263 0.000108 -0.012073 0.016628 14 H 0.000741 0.000178 -0.000157 -0.000007 -0.013194 -0.040769 15 C -0.163236 -0.036191 0.031176 -0.046266 -0.922341 0.054372 16 H 0.007419 0.000340 0.001407 -0.002581 -0.076930 -0.072892 17 H -0.010401 -0.002738 -0.000076 -0.000071 -0.070252 -0.003357 18 H -0.032891 -0.004318 0.004311 -0.017803 -0.061976 0.004833 19 O 0.119103 -0.006038 0.018065 -0.005027 -0.554933 0.052047 20 O -0.078806 -0.004174 -0.003584 -0.006310 -0.056443 0.127264 21 H -0.002455 -0.001406 -0.001959 0.001299 0.003458 -0.012599 22 O -0.008042 -0.001369 -0.005992 0.000332 0.013009 0.169737 23 O 0.032326 0.008774 -0.006614 0.000656 -0.019711 0.052530 7 8 9 10 11 12 1 C 0.089017 -0.109282 -0.030932 -0.050656 0.006258 -0.004658 2 H 0.011915 -0.030939 0.010683 -0.002789 0.002926 -0.000033 3 H -0.000110 -0.002681 0.002157 -0.010799 0.000909 0.000463 4 H 0.003591 0.000758 -0.003961 -0.001256 -0.000011 -0.000102 5 C -0.083982 0.187081 0.196016 -0.009554 -0.077384 0.006865 6 C 0.468497 0.175176 -0.563481 -0.097427 -0.020353 0.010947 7 H 0.907021 -0.246013 -0.288700 -0.023561 0.005891 -0.008245 8 H -0.246013 0.749588 -0.010378 0.002871 -0.020996 0.010834 9 C -0.288700 -0.010378 7.085132 0.242763 -0.541159 -0.058333 10 H -0.023561 0.002871 0.242763 0.662549 -0.200763 -0.032150 11 C 0.005891 -0.020996 -0.541159 -0.200763 6.735290 0.396204 12 H -0.008245 0.010834 -0.058333 -0.032150 0.396204 0.408836 13 H 0.002501 -0.002999 -0.093811 -0.051995 0.500350 -0.011558 14 H -0.004800 -0.017667 0.008921 0.007415 0.403008 -0.038953 15 C -0.137437 0.056945 -0.066929 0.027373 -0.010164 -0.002909 16 H -0.031716 -0.002803 0.021448 0.003237 -0.006085 -0.003111 17 H -0.019578 0.003106 0.010954 0.003853 0.000720 -0.000184 18 H -0.001150 0.005182 -0.004058 -0.001023 0.000624 0.000634 19 O 0.019124 -0.017534 0.057613 0.039263 -0.008439 0.010818 20 O -0.001177 -0.003894 -0.333763 -0.008292 0.011779 0.010263 21 H 0.000138 0.009629 0.038259 -0.000828 -0.004181 -0.000114 22 O 0.033559 0.025622 -0.679202 0.093018 -0.012343 -0.002868 23 O 0.029869 -0.094709 -0.134638 -0.011448 0.016434 0.004825 13 14 15 16 17 18 1 C 0.002661 0.000741 -0.163236 0.007419 -0.010401 -0.032891 2 H 0.000243 0.000178 -0.036191 0.000340 -0.002738 -0.004318 3 H -0.000263 -0.000157 0.031176 0.001407 -0.000076 0.004311 4 H 0.000108 -0.000007 -0.046266 -0.002581 -0.000071 -0.017803 5 C -0.012073 -0.013194 -0.922341 -0.076930 -0.070252 -0.061976 6 C 0.016628 -0.040769 0.054372 -0.072892 -0.003357 0.004833 7 H 0.002501 -0.004800 -0.137437 -0.031716 -0.019578 -0.001150 8 H -0.002999 -0.017667 0.056945 -0.002803 0.003106 0.005182 9 C -0.093811 0.008921 -0.066929 0.021448 0.010954 -0.004058 10 H -0.051995 0.007415 0.027373 0.003237 0.003853 -0.001023 11 C 0.500350 0.403008 -0.010164 -0.006085 0.000720 0.000624 12 H -0.011558 -0.038953 -0.002909 -0.003111 -0.000184 0.000634 13 H 0.423099 0.013592 -0.001016 -0.000162 -0.000074 -0.000044 14 H 0.013592 0.415011 0.003027 0.000438 0.000107 0.000084 15 C -0.001016 0.003027 7.303108 0.434636 0.444917 0.466160 16 H -0.000162 0.000438 0.434636 0.414336 -0.000350 -0.014205 17 H -0.000074 0.000107 0.444917 -0.000350 0.378334 -0.012735 18 H -0.000044 0.000084 0.466160 -0.014205 -0.012735 0.417827 19 O -0.002958 0.003747 0.027738 0.019688 -0.003483 0.010303 20 O -0.006146 0.000674 0.022642 -0.001983 0.003463 -0.001632 21 H 0.000167 -0.000540 -0.001221 0.000031 -0.000327 0.000017 22 O 0.015850 0.007193 0.007022 -0.000505 -0.000134 -0.000310 23 O -0.003910 -0.006125 -0.012179 -0.000738 -0.000203 -0.000471 19 20 21 22 23 1 C 0.119103 -0.078806 -0.002455 -0.008042 0.032326 2 H -0.006038 -0.004174 -0.001406 -0.001369 0.008774 3 H 0.018065 -0.003584 -0.001959 -0.005992 -0.006614 4 H -0.005027 -0.006310 0.001299 0.000332 0.000656 5 C -0.554933 -0.056443 0.003458 0.013009 -0.019711 6 C 0.052047 0.127264 -0.012599 0.169737 0.052530 7 H 0.019124 -0.001177 0.000138 0.033559 0.029869 8 H -0.017534 -0.003894 0.009629 0.025622 -0.094709 9 C 0.057613 -0.333763 0.038259 -0.679202 -0.134638 10 H 0.039263 -0.008292 -0.000828 0.093018 -0.011448 11 C -0.008439 0.011779 -0.004181 -0.012343 0.016434 12 H 0.010818 0.010263 -0.000114 -0.002868 0.004825 13 H -0.002958 -0.006146 0.000167 0.015850 -0.003910 14 H 0.003747 0.000674 -0.000540 0.007193 -0.006125 15 C 0.027738 0.022642 -0.001221 0.007022 -0.012179 16 H 0.019688 -0.001983 0.000031 -0.000505 -0.000738 17 H -0.003483 0.003463 -0.000327 -0.000134 -0.000203 18 H 0.010303 -0.001632 0.000017 -0.000310 -0.000471 19 O 9.107519 -0.280737 0.001217 0.007478 0.005736 20 O -0.280737 9.178429 -0.003911 0.041317 -0.007907 21 H 0.001217 -0.003911 0.600772 0.026273 0.174482 22 O 0.007478 0.041317 0.026273 9.061340 -0.200183 23 O 0.005736 -0.007907 0.174482 -0.200183 8.476603 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009006 0.000897 0.002889 -0.002071 -0.023534 0.026693 2 H 0.000897 -0.001307 0.000500 0.000135 -0.001626 0.000851 3 H 0.002889 0.000500 0.003020 -0.000471 -0.006916 0.000266 4 H -0.002071 0.000135 -0.000471 0.000254 0.002732 -0.000380 5 C -0.023534 -0.001626 -0.006916 0.002732 0.089958 -0.046062 6 C 0.026693 0.000851 0.000266 -0.000380 -0.046062 0.062759 7 H 0.000782 -0.000462 0.000339 -0.000021 -0.008587 0.014650 8 H -0.001776 0.000189 -0.000608 0.000297 0.009010 -0.020519 9 C -0.025617 -0.001830 0.001355 0.000976 0.045357 -0.109223 10 H -0.003602 0.000474 -0.000949 -0.000011 -0.002341 -0.008359 11 C 0.000520 -0.000118 0.000149 -0.000220 0.002635 0.008594 12 H -0.000145 0.000003 -0.000047 -0.000002 0.000581 -0.001500 13 H -0.000047 -0.000003 0.000031 -0.000034 -0.000275 -0.000029 14 H -0.000038 -0.000021 0.000015 0.000002 0.001083 0.000284 15 C 0.003262 0.001412 0.000227 -0.000122 -0.019493 0.012080 16 H 0.000340 0.000078 0.000203 -0.000180 -0.005836 0.003093 17 H -0.000654 -0.000238 -0.000025 -0.000010 0.005293 -0.002423 18 H 0.000470 0.000332 -0.000087 0.000138 -0.001418 0.001094 19 O -0.005009 -0.000195 0.001130 -0.002038 -0.005778 -0.022011 20 O 0.015807 0.000647 -0.001375 0.001424 0.000867 0.058325 21 H -0.000406 -0.000019 0.000104 0.000002 0.000377 -0.001620 22 O 0.000570 -0.000077 0.000264 -0.000029 0.000421 0.002281 23 O 0.001292 0.000167 -0.000627 -0.000040 -0.001836 0.005790 7 8 9 10 11 12 1 C 0.000782 -0.001776 -0.025617 -0.003602 0.000520 -0.000145 2 H -0.000462 0.000189 -0.001830 0.000474 -0.000118 0.000003 3 H 0.000339 -0.000608 0.001355 -0.000949 0.000149 -0.000047 4 H -0.000021 0.000297 0.000976 -0.000011 -0.000220 -0.000002 5 C -0.008587 0.009010 0.045357 -0.002341 0.002635 0.000581 6 C 0.014650 -0.020519 -0.109223 -0.008359 0.008594 -0.001500 7 H 0.002543 0.001191 -0.000638 -0.002877 -0.002705 -0.000859 8 H 0.001191 0.010459 0.016017 0.001927 0.002107 0.000282 9 C -0.000638 0.016017 0.774885 0.052549 -0.033901 0.007964 10 H -0.002877 0.001927 0.052549 -0.067608 0.003978 0.001747 11 C -0.002705 0.002107 -0.033901 0.003978 -0.005157 -0.004846 12 H -0.000859 0.000282 0.007964 0.001747 -0.004846 -0.001468 13 H -0.000167 -0.000250 -0.010919 0.002741 0.002451 0.000338 14 H 0.000515 0.000900 -0.001758 -0.002223 0.003960 0.002974 15 C -0.001684 -0.003935 -0.013389 -0.002495 0.000708 -0.000197 16 H -0.000312 -0.000360 -0.003540 -0.000401 0.000508 -0.000008 17 H -0.000600 0.000770 0.000205 0.000104 -0.000003 0.000034 18 H 0.000421 -0.000451 -0.000199 -0.000292 0.000054 -0.000016 19 O -0.000881 0.002490 0.053171 0.013694 -0.009228 -0.000753 20 O 0.005537 -0.006327 -0.183825 -0.082291 0.015909 -0.000446 21 H -0.000043 0.000071 0.006197 -0.000194 -0.000334 0.000041 22 O -0.000045 0.000949 -0.052987 -0.006036 0.005992 -0.000952 23 O -0.000176 -0.003855 -0.015319 0.002768 0.000897 -0.000385 13 14 15 16 17 18 1 C -0.000047 -0.000038 0.003262 0.000340 -0.000654 0.000470 2 H -0.000003 -0.000021 0.001412 0.000078 -0.000238 0.000332 3 H 0.000031 0.000015 0.000227 0.000203 -0.000025 -0.000087 4 H -0.000034 0.000002 -0.000122 -0.000180 -0.000010 0.000138 5 C -0.000275 0.001083 -0.019493 -0.005836 0.005293 -0.001418 6 C -0.000029 0.000284 0.012080 0.003093 -0.002423 0.001094 7 H -0.000167 0.000515 -0.001684 -0.000312 -0.000600 0.000421 8 H -0.000250 0.000900 -0.003935 -0.000360 0.000770 -0.000451 9 C -0.010919 -0.001758 -0.013389 -0.003540 0.000205 -0.000199 10 H 0.002741 -0.002223 -0.002495 -0.000401 0.000104 -0.000292 11 C 0.002451 0.003960 0.000708 0.000508 -0.000003 0.000054 12 H 0.000338 0.002974 -0.000197 -0.000008 0.000034 -0.000016 13 H 0.002308 -0.000449 0.000349 0.000081 0.000004 0.000016 14 H -0.000449 0.004885 -0.000209 -0.000049 -0.000008 -0.000001 15 C 0.000349 -0.000209 0.010187 0.003647 -0.001616 -0.000970 16 H 0.000081 -0.000049 0.003647 0.000109 -0.000108 -0.000234 17 H 0.000004 -0.000008 -0.001616 -0.000108 -0.000820 0.000536 18 H 0.000016 -0.000001 -0.000970 -0.000234 0.000536 -0.001455 19 O -0.001298 -0.000061 0.002938 -0.000064 -0.000309 0.000853 20 O 0.004198 0.000035 0.006402 0.001074 -0.000655 0.000527 21 H -0.000045 0.000015 -0.000145 -0.000019 0.000010 -0.000014 22 O 0.001835 0.001555 0.000229 0.000145 -0.000046 0.000015 23 O 0.000351 0.000050 0.000729 0.000060 0.000035 0.000022 19 20 21 22 23 1 C -0.005009 0.015807 -0.000406 0.000570 0.001292 2 H -0.000195 0.000647 -0.000019 -0.000077 0.000167 3 H 0.001130 -0.001375 0.000104 0.000264 -0.000627 4 H -0.002038 0.001424 0.000002 -0.000029 -0.000040 5 C -0.005778 0.000867 0.000377 0.000421 -0.001836 6 C -0.022011 0.058325 -0.001620 0.002281 0.005790 7 H -0.000881 0.005537 -0.000043 -0.000045 -0.000176 8 H 0.002490 -0.006327 0.000071 0.000949 -0.003855 9 C 0.053171 -0.183825 0.006197 -0.052987 -0.015319 10 H 0.013694 -0.082291 -0.000194 -0.006036 0.002768 11 C -0.009228 0.015909 -0.000334 0.005992 0.000897 12 H -0.000753 -0.000446 0.000041 -0.000952 -0.000385 13 H -0.001298 0.004198 -0.000045 0.001835 0.000351 14 H -0.000061 0.000035 0.000015 0.001555 0.000050 15 C 0.002938 0.006402 -0.000145 0.000229 0.000729 16 H -0.000064 0.001074 -0.000019 0.000145 0.000060 17 H -0.000309 -0.000655 0.000010 -0.000046 0.000035 18 H 0.000853 0.000527 -0.000014 0.000015 0.000022 19 O 0.105965 -0.057007 0.000279 -0.003650 -0.000948 20 O -0.057007 0.616792 -0.001037 0.014697 0.002764 21 H 0.000279 -0.001037 0.001888 -0.000498 -0.000491 22 O -0.003650 0.014697 -0.000498 0.122526 -0.008022 23 O -0.000948 0.002764 -0.000491 -0.008022 0.009589 Mulliken charges and spin densities: 1 2 1 C -1.424733 -0.000373 2 H 0.254848 -0.000213 3 H 0.368976 -0.000613 4 H 0.251059 0.000330 5 C 2.264753 0.034612 6 C -0.888074 -0.015366 7 H 0.275345 0.005922 8 H 0.333105 0.008578 9 C 1.135399 0.505531 10 H 0.420200 -0.099699 11 C -1.178514 -0.008050 12 H 0.302530 0.002341 13 H 0.211812 0.001188 14 H 0.258074 0.011456 15 C -1.479227 -0.002085 16 H 0.311079 -0.001774 17 H 0.278509 -0.000525 18 H 0.242642 -0.000659 19 O -0.620310 0.071291 20 O -0.597071 0.412041 21 H 0.173799 0.004119 22 O -0.590802 0.079134 23 O -0.303400 -0.007185 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.549849 -0.000869 5 C 2.264753 0.034612 6 C -0.279624 -0.000866 9 C 1.135399 0.505531 11 C -0.406098 0.006934 15 C -0.646997 -0.005042 19 O -0.620310 0.071291 20 O -0.176871 0.312342 22 O -0.590802 0.079134 23 O -0.129601 -0.003066 APT charges: 1 1 C -0.023788 2 H 0.003892 3 H 0.012287 4 H -0.001990 5 C 0.448737 6 C -0.167006 7 H -0.003681 8 H 0.030094 9 C 0.776417 10 H -0.224659 11 C -0.024375 12 H 0.025178 13 H 0.014066 14 H -0.017994 15 C 0.025197 16 H -0.000770 17 H 0.001624 18 H -0.000063 19 O -0.431239 20 O 0.044878 21 H 0.254714 22 O -0.463302 23 O -0.278216 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009599 5 C 0.448737 6 C -0.140594 9 C 0.776417 11 C -0.003125 15 C 0.025988 19 O -0.431239 20 O -0.179781 22 O -0.463302 23 O -0.023502 Electronic spatial extent (au): = 1520.6204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1193 Y= 0.3144 Z= -1.6364 Tot= 1.6706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2355 YY= -58.9908 ZZ= -64.1500 XY= 2.4945 XZ= -6.1690 YZ= 5.0639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2232 YY= 2.4680 ZZ= -2.6912 XY= 2.4945 XZ= -6.1690 YZ= 5.0639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9402 YYY= 5.9073 ZZZ= -2.3654 XYY= -10.0373 XXY= 1.4430 XXZ= 9.6779 XZZ= -8.5195 YZZ= 6.9371 YYZ= 7.1188 XYZ= -5.3283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1075.2219 YYYY= -515.0033 ZZZZ= -352.9292 XXXY= -10.7180 XXXZ= -9.5808 YYYX= -27.8308 YYYZ= 11.8438 ZZZX= 0.5447 ZZZY= 0.4297 XXYY= -256.3844 XXZZ= -228.0672 YYZZ= -138.6150 XXYZ= 15.6373 YYXZ= -14.5024 ZZXY= -6.4524 N-N= 6.203554979768D+02 E-N=-2.498699848590D+03 KE= 5.340636892288D+02 Exact polarizability: 115.966 2.076 96.177 5.063 2.561 91.486 Approx polarizability: 113.488 -1.548 103.294 5.594 1.357 107.603 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00013 -0.14603 -0.05211 -0.04871 2 H(1) -0.00016 -0.71329 -0.25452 -0.23793 3 H(1) -0.00010 -0.44225 -0.15781 -0.14752 4 H(1) 0.00024 1.08064 0.38560 0.36046 5 C(13) -0.00124 -1.39610 -0.49816 -0.46569 6 C(13) 0.02386 26.82624 9.57227 8.94827 7 H(1) 0.00493 22.03751 7.86353 7.35092 8 H(1) 0.00397 17.75995 6.33719 5.92408 9 C(13) 0.08882 99.84767 35.62813 33.30560 10 H(1) -0.01714 -76.60491 -27.33454 -25.55265 11 C(13) -0.00169 -1.90343 -0.67919 -0.63492 12 H(1) 0.00196 8.73893 3.11827 2.91499 13 H(1) 0.00164 7.34159 2.61966 2.44889 14 H(1) 0.01119 50.00221 17.84203 16.67894 15 C(13) -0.00190 -2.14037 -0.76374 -0.71395 16 H(1) -0.00003 -0.12496 -0.04459 -0.04168 17 H(1) -0.00020 -0.88163 -0.31459 -0.29408 18 H(1) -0.00009 -0.42185 -0.15053 -0.14071 19 O(17) 0.01808 -10.95887 -3.91040 -3.65549 20 O(17) 0.04361 -26.43441 -9.43245 -8.81757 21 H(1) 0.00151 6.72749 2.40053 2.24405 22 O(17) 0.01401 -8.49181 -3.03009 -2.83256 23 O(17) 0.02609 -15.81372 -5.64273 -5.27489 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003623 0.007630 -0.004007 2 Atom -0.000534 0.001231 -0.000697 3 Atom -0.002759 0.006628 -0.003870 4 Atom 0.001632 0.001048 -0.002681 5 Atom 0.012869 -0.023859 0.010990 6 Atom -0.013919 -0.027448 0.041367 7 Atom -0.002476 -0.002339 0.004815 8 Atom -0.003756 -0.000241 0.003997 9 Atom -0.242801 -0.289087 0.531888 10 Atom 0.024468 -0.111665 0.087198 11 Atom -0.001631 0.008664 -0.007033 12 Atom -0.006584 0.012218 -0.005634 13 Atom 0.003063 0.002423 -0.005486 14 Atom -0.002537 0.002541 -0.000004 15 Atom 0.001630 -0.002819 0.001189 16 Atom 0.001658 -0.002116 0.000458 17 Atom 0.001343 -0.002006 0.000663 18 Atom 0.003043 -0.002301 -0.000743 19 Atom 0.202566 -0.168118 -0.034448 20 Atom 0.553284 -0.888471 0.335187 21 Atom -0.002495 0.006886 -0.004390 22 Atom -0.234398 -0.198668 0.433066 23 Atom -0.001558 -0.003785 0.005343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004828 -0.001608 -0.000357 2 Atom 0.002673 -0.001141 -0.002262 3 Atom 0.004102 0.000235 -0.002533 4 Atom 0.004209 -0.000554 -0.001124 5 Atom 0.002799 0.019633 -0.002433 6 Atom 0.004051 -0.013717 -0.002514 7 Atom -0.002502 -0.005863 0.003137 8 Atom 0.001213 -0.004284 -0.005506 9 Atom 0.036952 0.236310 0.120799 10 Atom 0.006240 0.153640 0.011430 11 Atom 0.013543 0.007534 0.008963 12 Atom 0.000122 0.001308 0.001786 13 Atom 0.009075 -0.000826 -0.002215 14 Atom 0.004329 0.003164 0.004396 15 Atom 0.000250 -0.002261 0.000201 16 Atom -0.001891 -0.002637 0.001494 17 Atom 0.000467 -0.002449 -0.000303 18 Atom 0.000165 -0.002423 -0.000231 19 Atom 0.174359 0.298196 0.072546 20 Atom 0.309523 1.396716 0.296411 21 Atom -0.003877 0.000703 0.002706 22 Atom -0.019396 0.127259 -0.169252 23 Atom 0.000448 0.007449 0.024218 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0063 -0.842 -0.300 -0.281 0.8056 -0.2661 0.5294 1 C(13) Bbb -0.0032 -0.430 -0.153 -0.143 -0.4765 0.2402 0.8457 Bcc 0.0095 1.272 0.454 0.424 0.3522 0.9335 -0.0667 Baa -0.0026 -1.413 -0.504 -0.471 -0.6225 0.6672 0.4091 2 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 0.5985 0.0690 0.7982 Bcc 0.0044 2.346 0.837 0.783 0.5043 0.7417 -0.4422 Baa -0.0054 -2.875 -1.026 -0.959 -0.6225 0.3591 0.6954 3 H(1) Bbb -0.0032 -1.710 -0.610 -0.570 0.7093 -0.1168 0.6952 Bcc 0.0086 4.584 1.636 1.529 0.3309 0.9260 -0.1820 Baa -0.0033 -1.762 -0.629 -0.588 -0.4257 0.5893 0.6867 4 H(1) Bbb -0.0024 -1.292 -0.461 -0.431 0.5491 -0.4350 0.7136 Bcc 0.0057 3.054 1.090 1.019 0.7192 0.6808 -0.1384 Baa -0.0247 -3.310 -1.181 -1.104 -0.1513 0.9770 0.1500 5 C(13) Bbb -0.0069 -0.929 -0.331 -0.310 -0.6728 -0.2130 0.7085 Bcc 0.0316 4.239 1.512 1.414 0.7242 0.0063 0.6896 Baa -0.0286 -3.837 -1.369 -1.280 -0.2845 0.9584 -0.0213 6 C(13) Bbb -0.0161 -2.167 -0.773 -0.723 0.9306 0.2814 0.2342 Bcc 0.0447 6.004 2.142 2.003 -0.2305 -0.0468 0.9719 Baa -0.0059 -3.155 -1.126 -1.053 0.8773 0.2600 0.4034 7 H(1) Bbb -0.0035 -1.865 -0.666 -0.622 -0.0845 0.9111 -0.4035 Bcc 0.0094 5.021 1.791 1.675 -0.4724 0.3199 0.8213 Baa -0.0060 -3.226 -1.151 -1.076 0.7934 0.3234 0.5157 8 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 -0.5219 0.7975 0.3027 Bcc 0.0092 4.893 1.746 1.632 -0.3134 -0.5093 0.8015 Baa -0.3111 -41.744 -14.895 -13.924 0.8250 -0.5440 -0.1533 9 C(13) Bbb -0.3048 -40.904 -14.596 -13.644 0.4974 0.8277 -0.2600 Bcc 0.6159 82.649 29.491 27.569 0.2683 0.1382 0.9534 Baa -0.1127 -60.110 -21.449 -20.051 0.1311 0.9789 -0.1568 10 H(1) Bbb -0.1005 -53.614 -19.131 -17.884 0.7640 -0.2005 -0.6132 Bcc 0.2131 113.725 40.580 37.934 0.6317 0.0394 0.7742 Baa -0.0124 -1.662 -0.593 -0.554 -0.6520 0.0994 0.7517 11 C(13) Bbb -0.0102 -1.371 -0.489 -0.457 -0.5341 0.6435 -0.5483 Bcc 0.0226 3.032 1.082 1.011 0.5382 0.7590 0.3665 Baa -0.0075 -4.026 -1.437 -1.343 0.8025 0.0488 -0.5947 12 H(1) Bbb -0.0049 -2.589 -0.924 -0.864 0.5966 -0.0877 0.7978 Bcc 0.0124 6.615 2.360 2.207 0.0132 0.9950 0.0995 Baa -0.0071 -3.786 -1.351 -1.263 -0.5075 0.6225 0.5958 13 H(1) Bbb -0.0050 -2.661 -0.949 -0.888 0.4889 -0.3613 0.7940 Bcc 0.0121 6.447 2.301 2.151 0.7095 0.6942 -0.1209 Baa -0.0052 -2.750 -0.981 -0.917 0.8983 -0.3711 -0.2351 14 H(1) Bbb -0.0033 -1.764 -0.629 -0.588 -0.0303 -0.5863 0.8095 Bcc 0.0085 4.514 1.611 1.506 0.4383 0.7201 0.5379 Baa -0.0029 -0.385 -0.137 -0.128 -0.1102 0.9878 -0.1103 15 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 0.6624 0.1557 0.7328 Bcc 0.0037 0.494 0.176 0.165 0.7410 0.0077 -0.6715 Baa -0.0030 -1.589 -0.567 -0.530 0.2685 0.9416 -0.2032 16 H(1) Bbb -0.0016 -0.879 -0.313 -0.293 0.6210 -0.0079 0.7838 Bcc 0.0046 2.467 0.880 0.823 0.7364 -0.3366 -0.5868 Baa -0.0021 -1.105 -0.394 -0.369 -0.1582 0.9869 -0.0323 17 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 0.6405 0.1275 0.7573 Bcc 0.0035 1.884 0.672 0.628 0.7515 0.0992 -0.6523 Baa -0.0024 -1.255 -0.448 -0.419 0.0991 0.9532 0.2856 18 H(1) Bbb -0.0019 -1.004 -0.358 -0.335 0.4292 -0.2999 0.8520 Bcc 0.0042 2.260 0.806 0.754 0.8978 0.0382 -0.4388 Baa -0.2669 19.310 6.890 6.441 -0.5733 0.6123 0.5444 19 O(17) Bbb -0.1928 13.950 4.978 4.653 0.1675 0.7380 -0.6537 Bcc 0.4596 -33.260 -11.868 -11.094 0.8020 0.2835 0.5257 Baa -0.9629 69.672 24.861 23.240 0.4504 0.6334 -0.6293 20 O(17) Bbb -0.9479 68.592 24.475 22.880 -0.5205 0.7589 0.3913 Bcc 1.9108 -138.264 -49.336 -46.120 0.7254 0.1513 0.6715 Baa -0.0060 -3.182 -1.135 -1.061 -0.5216 -0.3236 0.7894 21 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.7940 0.1546 0.5880 Bcc 0.0087 4.639 1.655 1.547 -0.3123 0.9335 0.1763 Baa -0.2633 19.053 6.799 6.355 0.8665 -0.4251 -0.2617 22 O(17) Bbb -0.2347 16.981 6.059 5.664 0.4685 0.8735 0.1321 Bcc 0.4980 -36.034 -12.858 -12.020 0.1724 -0.2371 0.9561 Baa -0.0247 1.790 0.639 0.597 0.1927 0.7404 -0.6440 23 O(17) Bbb -0.0020 0.144 0.051 0.048 0.9583 -0.2830 -0.0387 Bcc 0.0267 -1.934 -0.690 -0.645 0.2109 0.6097 0.7641 --------------------------------------------------------------------------------- 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 ----1787.9129 -9.1789 -5.6743 -0.0007 0.0002 0.0004 Low frequencies --- 6.2043 64.6965 73.8378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 92.6159044 50.6203473 9.6891191 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 -- -1787.9128 64.6243 73.8273 Red. masses -- 1.1268 3.2916 4.3510 Frc consts -- 2.1223 0.0081 0.0140 IR Inten -- 1128.3163 0.8005 8.1364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.18 -0.05 0.02 0.04 0.04 -0.17 2 1 0.00 0.01 0.00 0.34 -0.06 0.03 0.06 -0.06 -0.23 3 1 0.00 0.00 0.00 0.18 0.06 -0.06 0.05 0.12 -0.21 4 1 0.00 0.00 0.00 0.13 -0.15 0.10 0.04 0.09 -0.18 5 6 0.00 -0.01 0.01 0.03 -0.02 0.00 0.00 0.01 -0.01 6 6 0.00 0.01 0.01 0.00 0.16 -0.01 0.01 -0.04 -0.02 7 1 -0.01 -0.01 0.02 -0.06 0.27 -0.17 0.05 -0.03 -0.02 8 1 -0.01 0.00 0.00 0.01 0.28 0.15 -0.01 -0.04 -0.03 9 6 -0.03 0.00 -0.06 0.02 0.06 -0.01 -0.01 -0.07 -0.06 10 1 0.68 0.02 0.73 -0.01 0.13 0.00 -0.05 -0.08 -0.05 11 6 0.00 0.00 0.01 0.18 0.00 0.02 -0.05 -0.05 -0.19 12 1 0.00 0.00 0.00 0.27 0.10 0.03 -0.07 -0.10 -0.24 13 1 0.00 0.00 0.00 0.20 -0.09 0.04 -0.06 -0.09 -0.22 14 1 0.00 0.00 0.00 0.20 -0.07 0.03 -0.04 0.05 -0.22 15 6 0.00 0.00 0.00 -0.03 -0.15 0.00 0.01 -0.11 0.07 16 1 0.00 0.00 0.00 -0.15 -0.13 -0.02 -0.03 -0.12 0.17 17 1 0.00 0.00 0.00 0.03 -0.14 0.00 0.05 -0.20 0.02 18 1 0.00 0.00 0.00 -0.01 -0.26 0.00 0.00 -0.09 0.07 19 8 0.02 -0.01 -0.02 -0.06 -0.03 -0.01 -0.02 0.13 0.07 20 8 -0.06 0.01 -0.01 -0.01 0.07 -0.01 -0.09 0.16 -0.03 21 1 0.00 0.00 0.00 -0.25 -0.07 0.05 0.24 -0.29 0.38 22 8 0.01 -0.01 0.01 -0.07 -0.05 -0.04 0.02 -0.02 0.01 23 8 0.00 0.00 0.00 -0.21 0.00 0.04 0.07 -0.06 0.29 4 5 6 A A A Frequencies -- 155.2691 188.9193 213.9714 Red. masses -- 2.3854 1.3029 1.4121 Frc consts -- 0.0339 0.0274 0.0381 IR Inten -- 4.4754 6.6089 71.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 2 1 0.28 -0.07 0.02 0.49 -0.09 0.02 0.17 0.00 0.08 3 1 -0.29 0.04 -0.36 -0.20 0.15 -0.43 -0.05 0.05 -0.07 4 1 -0.33 -0.03 0.32 -0.28 -0.07 0.40 -0.09 -0.08 0.18 5 6 0.00 -0.03 -0.03 0.00 -0.01 0.01 -0.03 0.01 -0.01 6 6 0.02 -0.05 -0.06 0.00 0.00 0.01 -0.02 0.03 -0.03 7 1 0.02 -0.09 -0.01 -0.01 0.01 0.00 -0.01 0.05 -0.06 8 1 0.05 -0.08 -0.11 0.00 0.02 0.03 -0.04 0.05 0.00 9 6 0.01 0.04 -0.04 0.00 -0.01 0.03 0.00 -0.01 -0.02 10 1 0.01 0.11 -0.04 0.02 -0.04 0.03 -0.04 0.00 -0.03 11 6 0.02 0.03 0.15 -0.03 0.00 -0.08 0.06 -0.04 0.05 12 1 0.05 0.07 0.21 -0.04 -0.04 -0.16 0.10 0.02 0.10 13 1 0.06 0.11 0.20 -0.02 -0.04 -0.08 0.06 -0.04 0.05 14 1 -0.02 -0.12 0.20 -0.05 0.11 -0.10 0.09 -0.12 0.06 15 6 0.06 0.04 0.02 0.00 0.00 0.00 -0.03 0.03 -0.01 16 1 0.16 0.02 0.09 0.09 -0.04 0.18 -0.02 0.02 -0.01 17 1 0.03 -0.01 0.00 -0.12 -0.16 -0.09 -0.05 0.03 -0.01 18 1 0.03 0.16 0.03 0.02 0.17 -0.11 -0.03 0.03 -0.02 19 8 -0.04 -0.05 -0.05 0.02 0.00 0.00 -0.07 -0.01 -0.03 20 8 0.00 0.00 -0.04 0.03 0.02 0.01 -0.04 0.03 -0.02 21 1 -0.31 -0.08 0.12 -0.12 0.13 -0.10 0.86 -0.21 0.16 22 8 0.02 0.03 -0.15 0.00 -0.01 0.09 0.00 0.00 0.04 23 8 0.02 0.02 0.16 -0.01 0.00 -0.05 0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 224.4072 231.5871 240.6408 Red. masses -- 1.0795 2.4168 1.3202 Frc consts -- 0.0320 0.0764 0.0450 IR Inten -- 2.2294 61.2588 2.7153 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.02 -0.01 -0.04 -0.05 0.00 -0.05 2 1 0.03 0.00 0.02 0.03 -0.04 -0.05 0.04 -0.04 -0.06 3 1 0.02 0.01 0.02 0.00 0.01 -0.07 -0.11 0.01 -0.16 4 1 0.02 -0.02 0.02 0.00 0.03 -0.01 -0.11 0.03 0.04 5 6 0.00 0.01 0.01 0.05 -0.02 0.00 -0.01 -0.01 -0.03 6 6 0.00 0.00 0.02 0.04 -0.05 0.01 -0.01 0.00 -0.03 7 1 0.00 -0.01 0.04 0.03 -0.09 0.07 -0.03 0.01 -0.04 8 1 -0.01 -0.02 0.01 0.06 -0.08 -0.04 -0.02 0.01 -0.02 9 6 -0.01 0.00 0.01 0.00 0.03 -0.01 0.01 0.00 0.01 10 1 -0.01 0.01 0.02 0.04 -0.02 0.00 0.01 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.10 0.06 0.00 0.02 0.00 -0.01 12 1 -0.13 0.03 0.51 -0.22 -0.01 0.13 -0.03 0.02 0.18 13 1 -0.34 0.13 -0.41 -0.21 0.19 -0.11 -0.11 0.04 -0.16 14 1 0.52 -0.21 -0.15 0.00 0.05 -0.04 0.21 -0.07 -0.06 15 6 -0.04 0.01 -0.04 0.10 0.01 0.04 0.05 -0.01 0.06 16 1 0.00 -0.01 0.05 0.16 0.00 0.08 -0.12 0.06 -0.34 17 1 -0.15 -0.07 -0.09 0.10 -0.02 0.02 0.41 0.32 0.25 18 1 0.01 0.10 -0.15 0.07 0.08 0.06 -0.06 -0.39 0.38 19 8 0.00 0.00 0.01 0.08 -0.01 0.01 -0.02 -0.01 -0.03 20 8 0.01 0.01 0.01 0.05 -0.05 0.00 0.01 0.01 -0.01 21 1 -0.09 0.01 -0.01 0.70 -0.29 0.26 -0.08 0.10 -0.05 22 8 0.00 0.00 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.09 23 8 0.02 0.00 0.01 -0.23 0.05 0.00 0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 256.6335 296.8148 309.7695 Red. masses -- 2.1625 3.2681 2.9407 Frc consts -- 0.0839 0.1696 0.1663 IR Inten -- 1.7182 0.4382 4.2102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.10 0.03 0.11 -0.12 0.18 0.07 -0.04 2 1 -0.35 -0.01 -0.15 0.31 -0.06 -0.19 0.23 0.04 -0.05 3 1 -0.11 -0.08 0.00 -0.08 0.29 -0.43 0.27 0.20 0.00 4 1 -0.05 0.18 -0.23 -0.12 0.14 0.08 0.24 -0.05 -0.09 5 6 -0.02 -0.01 -0.02 -0.02 0.07 0.05 0.01 0.08 -0.03 6 6 0.00 0.03 -0.05 -0.02 0.05 0.07 -0.02 0.07 -0.05 7 1 -0.03 0.03 -0.06 0.00 0.08 0.04 0.03 0.11 -0.09 8 1 0.03 0.05 -0.03 -0.03 0.07 0.10 -0.09 0.09 0.00 9 6 0.03 0.06 -0.01 -0.02 0.01 0.02 -0.03 -0.04 -0.03 10 1 0.00 0.01 -0.02 -0.02 -0.07 0.02 -0.07 -0.07 -0.10 11 6 0.14 0.02 -0.02 0.03 -0.01 0.03 -0.11 -0.02 0.10 12 1 0.21 0.10 0.02 0.07 0.03 0.01 -0.18 -0.05 0.24 13 1 0.12 -0.07 -0.06 0.05 -0.05 0.05 -0.13 0.17 0.11 14 1 0.22 -0.03 -0.04 0.01 -0.03 0.04 -0.12 -0.16 0.14 15 6 0.02 -0.08 0.09 -0.12 -0.04 -0.03 0.10 0.05 0.11 16 1 0.14 -0.14 0.47 -0.35 0.00 -0.21 0.22 0.01 0.34 17 1 -0.10 -0.41 -0.09 -0.01 0.11 0.06 0.13 -0.15 0.02 18 1 0.02 0.23 -0.03 -0.08 -0.33 0.01 0.03 0.25 0.14 19 8 -0.02 -0.02 -0.02 0.10 0.08 0.07 -0.04 0.03 -0.08 20 8 -0.02 -0.11 0.02 -0.04 -0.24 0.08 -0.09 -0.12 -0.07 21 1 0.07 0.09 0.00 0.15 -0.10 0.04 -0.20 0.09 -0.09 22 8 0.01 0.04 0.09 0.00 0.02 -0.12 -0.03 -0.04 0.08 23 8 -0.01 0.06 -0.01 0.04 0.00 -0.01 0.04 -0.06 -0.01 13 14 15 A A A Frequencies -- 367.4649 390.2911 422.1463 Red. masses -- 2.4488 3.2018 2.1652 Frc consts -- 0.1948 0.2874 0.2273 IR Inten -- 2.5432 1.1322 1.7414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.05 0.10 0.01 -0.02 -0.12 0.05 0.05 0.07 2 1 -0.17 0.19 0.18 -0.06 -0.18 -0.24 0.14 0.15 0.15 3 1 -0.19 -0.14 0.13 0.07 0.11 -0.13 0.10 0.08 0.13 4 1 -0.16 0.08 0.15 0.08 0.09 -0.23 0.06 -0.14 0.09 5 6 0.01 0.06 -0.03 -0.04 -0.04 0.01 -0.05 0.08 -0.05 6 6 -0.02 0.12 -0.03 -0.09 0.10 0.10 -0.06 -0.12 0.03 7 1 -0.03 0.25 -0.21 -0.18 0.22 -0.08 0.01 -0.34 0.34 8 1 -0.09 0.23 0.15 -0.15 0.22 0.30 -0.08 -0.35 -0.29 9 6 0.02 -0.03 -0.01 -0.07 0.01 0.12 -0.09 0.02 0.06 10 1 0.08 -0.01 0.02 0.03 0.08 0.24 0.02 0.03 0.09 11 6 -0.09 0.02 0.03 -0.02 -0.01 -0.04 0.05 -0.04 -0.04 12 1 -0.21 -0.08 0.09 0.00 -0.02 -0.13 0.18 0.07 -0.12 13 1 -0.13 0.19 0.01 -0.05 -0.15 -0.11 0.07 -0.27 -0.06 14 1 -0.11 0.02 0.03 0.04 0.15 -0.10 0.12 0.00 -0.07 15 6 -0.03 -0.15 0.06 0.06 0.09 0.08 -0.02 -0.04 0.08 16 1 -0.22 -0.16 0.25 0.26 0.07 0.09 -0.11 -0.05 0.21 17 1 0.12 -0.33 -0.02 0.06 0.09 0.08 0.17 -0.16 0.03 18 1 -0.03 -0.24 0.10 -0.03 0.27 0.16 -0.09 -0.08 0.20 19 8 0.07 0.04 -0.06 -0.07 -0.13 -0.06 0.01 0.03 -0.11 20 8 0.12 0.02 -0.02 0.14 0.05 0.08 0.09 -0.01 -0.02 21 1 0.06 -0.10 0.00 0.12 -0.12 0.01 0.02 0.01 0.02 22 8 0.02 -0.05 -0.05 -0.04 -0.01 -0.13 -0.07 0.05 -0.04 23 8 0.03 -0.07 -0.01 0.08 -0.06 -0.01 0.01 0.03 0.01 16 17 18 A A A Frequencies -- 443.8206 521.9150 539.9321 Red. masses -- 4.2511 3.8435 4.7632 Frc consts -- 0.4934 0.6169 0.8181 IR Inten -- 1.7068 8.0607 7.5771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 0.03 -0.04 0.16 0.01 -0.01 -0.02 0.00 2 1 -0.04 -0.04 0.08 -0.18 0.00 -0.12 -0.03 0.04 0.04 3 1 -0.07 -0.22 0.03 -0.18 0.05 -0.14 -0.07 -0.12 -0.01 4 1 -0.07 -0.13 0.08 -0.08 0.55 0.01 -0.05 0.01 0.05 5 6 0.04 -0.10 -0.01 0.17 0.05 0.11 0.05 -0.01 -0.03 6 6 -0.11 0.05 0.03 0.10 0.03 0.22 0.03 0.01 -0.02 7 1 -0.20 0.21 -0.22 0.15 -0.02 0.29 -0.05 -0.21 0.26 8 1 -0.01 0.23 0.26 0.10 -0.05 0.12 0.19 -0.16 -0.30 9 6 -0.20 0.00 -0.06 -0.06 -0.01 0.05 -0.05 0.20 0.01 10 1 -0.04 -0.05 -0.16 -0.10 -0.04 -0.04 -0.02 0.24 -0.02 11 6 0.01 -0.11 0.01 -0.01 -0.05 0.02 0.06 0.29 -0.01 12 1 0.21 0.11 0.06 0.04 0.00 -0.01 0.04 0.26 -0.05 13 1 0.07 -0.28 0.06 0.01 -0.12 0.03 0.03 0.26 -0.05 14 1 0.06 -0.31 0.04 -0.02 -0.05 0.02 0.08 0.39 -0.04 15 6 0.12 0.00 0.00 0.06 -0.07 -0.06 0.08 -0.03 -0.06 16 1 0.29 -0.02 -0.01 -0.16 -0.05 -0.06 0.08 -0.03 -0.08 17 1 0.12 0.02 0.01 -0.03 -0.08 -0.07 0.06 -0.01 -0.05 18 1 0.06 0.13 0.06 0.19 -0.24 -0.22 0.09 -0.03 -0.08 19 8 0.22 0.09 0.11 -0.05 -0.14 -0.06 0.01 0.03 0.03 20 8 -0.02 0.01 -0.12 -0.06 0.04 -0.21 -0.05 -0.03 0.03 21 1 0.02 0.10 -0.02 0.05 0.03 0.00 0.07 -0.13 -0.04 22 8 -0.18 0.10 -0.01 -0.05 0.02 0.02 -0.21 -0.09 0.03 23 8 0.07 0.04 0.00 0.01 0.01 0.00 0.10 -0.27 0.00 19 20 21 A A A Frequencies -- 566.2388 621.2046 795.3426 Red. masses -- 3.6837 5.2648 3.7233 Frc consts -- 0.6959 1.1970 1.3877 IR Inten -- 1.9311 6.6003 0.8734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.02 0.12 0.02 0.02 0.25 0.07 2 1 0.00 0.24 0.20 -0.04 0.19 0.05 0.08 0.21 0.04 3 1 -0.11 -0.30 0.06 -0.09 -0.05 -0.02 0.10 0.40 0.09 4 1 -0.11 -0.14 0.15 -0.05 0.26 0.09 0.07 0.21 0.01 5 6 0.05 0.02 -0.18 0.12 0.05 -0.02 -0.02 -0.03 -0.01 6 6 -0.04 0.01 0.09 0.05 0.02 -0.15 -0.20 -0.12 -0.16 7 1 -0.18 0.05 0.00 0.13 -0.03 -0.06 -0.30 0.02 -0.39 8 1 -0.27 0.02 0.19 0.07 -0.03 -0.24 -0.32 0.03 0.08 9 6 0.03 -0.03 0.23 -0.10 -0.03 -0.15 0.01 -0.01 0.05 10 1 -0.10 -0.05 0.21 0.03 0.07 0.08 0.06 0.07 -0.05 11 6 0.00 -0.02 0.01 -0.07 -0.16 -0.02 0.03 0.07 0.02 12 1 -0.03 -0.09 -0.10 0.02 -0.03 0.06 0.04 0.05 -0.07 13 1 -0.07 -0.16 -0.10 0.00 -0.15 0.07 -0.04 -0.07 -0.08 14 1 0.09 0.24 -0.08 -0.12 -0.40 0.05 0.14 0.24 -0.06 15 6 0.19 -0.06 -0.13 0.17 -0.07 -0.13 0.06 -0.03 -0.04 16 1 0.23 -0.07 -0.09 0.06 -0.06 -0.17 0.08 -0.04 -0.03 17 1 0.27 -0.10 -0.14 0.09 -0.06 -0.14 0.11 -0.07 -0.06 18 1 0.14 -0.01 -0.06 0.27 -0.17 -0.26 0.06 -0.04 -0.03 19 8 -0.08 0.13 -0.03 -0.13 -0.03 0.02 0.07 -0.16 0.14 20 8 -0.15 -0.05 0.04 0.08 0.00 0.32 -0.04 0.03 -0.04 21 1 0.04 -0.03 0.02 0.00 0.07 -0.01 -0.01 -0.03 0.01 22 8 0.09 -0.01 -0.05 -0.14 0.06 0.02 0.05 -0.01 -0.01 23 8 -0.02 0.04 -0.01 0.02 0.04 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 878.8195 889.7315 904.4025 Red. masses -- 2.2041 2.5782 2.1516 Frc consts -- 1.0029 1.2025 1.0369 IR Inten -- 6.4247 5.0614 4.7657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.05 -0.03 -0.02 0.05 -0.06 2 1 0.03 0.06 0.02 -0.01 -0.01 -0.01 0.12 0.33 0.14 3 1 0.02 0.05 0.03 -0.03 -0.10 -0.04 0.07 0.01 0.13 4 1 0.00 -0.07 0.00 -0.02 -0.06 -0.01 -0.02 -0.31 0.01 5 6 -0.06 0.01 -0.04 0.00 0.08 -0.10 -0.04 0.02 -0.13 6 6 -0.10 0.04 0.16 0.02 0.19 -0.06 0.18 -0.11 0.08 7 1 -0.05 -0.06 0.31 0.06 -0.15 0.40 0.10 0.17 -0.31 8 1 -0.08 -0.09 -0.02 0.04 -0.16 -0.54 0.19 0.16 0.45 9 6 -0.03 0.00 -0.13 0.02 0.04 0.07 0.01 -0.03 -0.01 10 1 -0.09 -0.23 -0.08 0.00 0.01 -0.01 -0.01 0.05 0.01 11 6 0.00 0.07 -0.08 -0.02 -0.10 0.02 0.01 0.02 0.00 12 1 0.14 0.31 0.17 -0.14 -0.25 -0.03 -0.01 0.00 0.00 13 1 0.20 0.25 0.19 -0.08 -0.07 -0.05 0.02 0.07 0.01 14 1 -0.14 -0.45 0.10 -0.03 0.07 -0.02 -0.02 0.00 0.01 15 6 0.04 -0.02 -0.07 -0.04 0.06 -0.03 -0.06 0.04 -0.04 16 1 0.16 -0.05 0.04 -0.14 0.03 0.21 -0.09 0.01 0.18 17 1 0.30 -0.10 -0.10 0.29 -0.17 -0.12 0.26 -0.13 -0.10 18 1 -0.11 0.05 0.16 -0.15 -0.01 0.18 -0.21 0.03 0.22 19 8 0.00 -0.04 0.03 0.07 -0.13 0.12 0.01 -0.07 0.04 20 8 0.01 0.02 0.03 -0.05 0.03 -0.01 -0.02 0.01 0.02 21 1 -0.04 -0.02 -0.01 0.01 -0.01 0.01 0.01 0.04 -0.01 22 8 0.11 0.00 0.02 0.00 -0.02 -0.01 -0.09 0.02 0.01 23 8 -0.03 -0.04 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 949.2273 953.0680 972.8785 Red. masses -- 1.7745 1.5976 2.0305 Frc consts -- 0.9421 0.8550 1.1323 IR Inten -- 12.3916 5.5939 6.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.06 -0.05 -0.07 0.02 0.07 -0.09 -0.04 2 1 0.07 -0.38 -0.15 0.05 -0.30 -0.12 -0.10 -0.01 0.00 3 1 0.14 0.46 0.03 0.09 0.25 0.01 -0.15 -0.44 -0.13 4 1 0.11 -0.16 -0.18 0.07 -0.15 -0.14 -0.06 0.16 0.09 5 6 -0.07 0.03 0.06 0.00 0.06 0.02 0.13 0.10 -0.02 6 6 -0.03 -0.01 0.04 0.05 -0.02 -0.04 -0.10 -0.07 0.00 7 1 0.04 0.00 0.05 0.04 0.06 -0.15 -0.01 0.02 -0.10 8 1 -0.07 -0.02 0.03 0.02 0.06 0.07 -0.43 -0.06 0.11 9 6 0.06 -0.05 -0.03 -0.06 0.03 0.03 0.01 -0.08 -0.03 10 1 0.02 0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.08 0.00 11 6 0.08 -0.01 0.00 -0.08 0.02 0.01 0.05 0.07 -0.02 12 1 -0.20 -0.31 0.01 0.21 0.32 -0.03 0.01 0.06 0.04 13 1 0.02 0.36 -0.02 -0.03 -0.38 0.00 0.08 0.23 0.04 14 1 -0.10 0.16 0.02 0.13 -0.10 -0.03 -0.03 -0.01 0.02 15 6 0.09 0.00 -0.07 0.05 0.07 -0.02 -0.02 0.10 0.05 16 1 -0.09 0.00 0.08 -0.37 0.07 0.20 -0.45 0.12 0.22 17 1 0.21 -0.17 -0.14 0.13 -0.20 -0.15 -0.04 -0.10 -0.05 18 1 0.11 -0.16 -0.05 0.16 -0.25 -0.10 0.12 -0.19 -0.08 19 8 0.00 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.03 0.03 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 21 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 22 8 -0.09 -0.04 -0.01 0.07 0.04 0.01 -0.04 -0.02 0.00 23 8 0.03 0.08 0.00 -0.03 -0.07 0.00 0.01 0.04 0.00 28 29 30 A A A Frequencies -- 1029.1186 1029.7687 1078.2340 Red. masses -- 2.2188 1.9871 5.0753 Frc consts -- 1.3845 1.2415 3.4765 IR Inten -- 3.0920 1.5342 16.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.07 0.07 -0.03 0.08 0.02 -0.02 0.05 2 1 0.14 0.26 0.12 -0.17 -0.28 -0.13 -0.07 -0.19 -0.08 3 1 0.09 0.01 0.15 -0.12 -0.07 -0.18 -0.05 0.04 -0.11 4 1 -0.03 -0.41 -0.02 0.03 0.48 0.04 0.04 0.20 -0.02 5 6 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.05 6 6 -0.04 0.01 0.02 -0.02 -0.05 0.01 0.06 0.00 -0.08 7 1 -0.14 -0.04 0.06 0.07 0.03 -0.08 0.15 0.03 -0.10 8 1 -0.01 -0.01 -0.01 -0.05 0.01 0.09 -0.05 0.00 -0.06 9 6 0.03 0.02 0.00 0.02 -0.01 -0.03 0.00 -0.04 0.08 10 1 0.04 0.02 0.03 0.01 0.18 -0.08 0.19 -0.44 0.44 11 6 0.07 -0.07 -0.02 0.04 -0.04 0.03 0.02 0.03 -0.02 12 1 -0.21 -0.35 0.03 -0.12 -0.24 -0.06 0.01 0.04 0.05 13 1 0.02 0.27 -0.01 -0.06 0.06 -0.07 0.06 0.07 0.05 14 1 -0.15 0.01 0.04 0.00 0.18 -0.01 -0.04 -0.12 0.03 15 6 0.05 0.01 0.07 -0.06 0.01 -0.07 -0.02 -0.01 -0.07 16 1 -0.20 0.05 -0.07 0.12 -0.04 0.13 0.16 -0.03 -0.01 17 1 -0.28 0.04 0.06 0.32 -0.08 -0.09 0.21 -0.03 -0.06 18 1 0.28 -0.15 -0.27 -0.29 0.12 0.29 -0.14 0.09 0.11 19 8 -0.01 -0.02 0.03 0.03 0.02 -0.05 -0.25 0.10 0.26 20 8 0.02 -0.01 -0.02 -0.04 0.01 0.04 0.22 -0.11 -0.20 21 1 0.00 0.05 -0.04 0.00 0.05 -0.03 0.01 0.04 -0.02 22 8 0.02 0.19 0.00 0.02 0.15 0.01 -0.03 0.07 -0.01 23 8 -0.05 -0.14 0.00 -0.04 -0.11 0.00 -0.01 -0.04 0.00 31 32 33 A A A Frequencies -- 1089.2745 1116.7306 1161.8348 Red. masses -- 1.8804 1.7973 1.2526 Frc consts -- 1.3146 1.3206 0.9962 IR Inten -- 6.5556 4.0416 30.6328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.03 0.02 0.01 -0.02 -0.02 0.02 2 1 -0.04 -0.17 -0.07 -0.03 0.03 0.01 -0.01 -0.12 -0.04 3 1 0.00 0.14 -0.06 -0.02 -0.03 -0.02 0.01 0.10 -0.02 4 1 0.06 0.16 -0.05 0.00 0.16 0.04 0.03 -0.02 -0.05 5 6 0.00 -0.03 -0.05 0.04 -0.08 0.00 0.01 0.06 -0.05 6 6 0.07 -0.01 -0.07 -0.05 -0.05 0.01 0.02 -0.01 0.02 7 1 -0.16 -0.03 -0.09 -0.52 -0.09 -0.04 0.09 0.02 0.00 8 1 0.01 0.01 -0.04 0.45 0.12 0.09 -0.39 -0.06 0.07 9 6 0.02 -0.01 0.17 0.00 0.16 0.01 0.05 0.03 0.03 10 1 -0.13 -0.45 0.23 0.06 0.31 0.00 0.18 0.75 -0.11 11 6 0.01 0.01 -0.11 0.00 -0.09 -0.05 -0.04 -0.02 -0.06 12 1 0.00 0.11 0.23 -0.12 -0.16 0.08 0.01 0.08 0.08 13 1 0.22 0.31 0.19 0.03 0.10 0.03 0.08 0.01 0.08 14 1 -0.23 -0.45 0.09 -0.18 -0.21 0.04 -0.09 -0.26 0.02 15 6 -0.02 0.00 0.03 -0.01 0.08 -0.01 -0.01 -0.04 0.02 16 1 -0.02 0.01 -0.03 -0.24 0.06 0.20 0.12 -0.03 -0.11 17 1 -0.11 0.04 0.04 0.12 -0.14 -0.11 -0.09 0.10 0.08 18 1 0.00 0.02 -0.02 -0.01 -0.12 0.06 -0.02 0.10 -0.02 19 8 0.06 -0.02 -0.05 -0.05 0.04 0.01 0.00 -0.01 0.03 20 8 -0.06 0.03 0.03 0.02 -0.03 -0.02 0.00 -0.02 -0.02 21 1 0.02 0.02 -0.01 0.00 -0.05 0.01 0.03 0.03 0.00 22 8 -0.04 0.03 -0.02 0.03 -0.07 0.01 -0.01 -0.01 0.01 23 8 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1221.2669 1239.0572 1262.2680 Red. masses -- 2.4593 2.1815 3.0844 Frc consts -- 2.1611 1.9732 2.8955 IR Inten -- 30.8895 39.7489 28.6779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.11 -0.09 0.01 -0.01 0.06 0.04 0.02 2 1 0.03 0.33 0.12 0.21 -0.05 0.00 -0.12 0.13 0.05 3 1 0.03 -0.28 0.15 0.11 0.18 0.16 -0.02 0.03 -0.08 4 1 -0.15 -0.20 0.16 0.04 -0.27 -0.13 -0.02 0.28 0.09 5 6 -0.03 -0.03 0.26 0.22 -0.02 0.05 -0.14 -0.20 -0.08 6 6 -0.04 0.01 -0.09 -0.02 0.00 0.00 0.01 0.08 0.06 7 1 0.35 0.01 0.01 -0.44 -0.10 0.04 -0.18 -0.10 0.24 8 1 -0.01 0.04 -0.05 -0.31 -0.06 0.00 -0.10 -0.07 -0.09 9 6 0.05 -0.05 0.12 0.15 0.05 -0.05 0.23 -0.11 -0.04 10 1 0.07 0.27 0.04 -0.02 -0.31 0.05 0.09 0.13 -0.02 11 6 -0.02 0.02 -0.06 -0.06 0.00 0.02 -0.09 0.04 0.02 12 1 0.03 0.12 0.11 0.04 0.05 -0.07 0.13 0.21 -0.10 13 1 0.13 0.06 0.12 -0.03 -0.25 0.00 0.02 -0.31 0.08 14 1 -0.05 -0.22 0.01 0.12 -0.09 -0.02 0.25 -0.12 -0.06 15 6 0.00 0.03 -0.09 -0.08 -0.01 -0.04 0.06 0.08 0.03 16 1 0.10 -0.03 0.18 0.10 -0.04 0.13 -0.31 0.09 0.06 17 1 0.35 -0.13 -0.14 0.10 0.09 0.04 -0.12 -0.19 -0.11 18 1 -0.09 -0.10 0.12 -0.26 0.14 0.23 0.16 -0.23 -0.06 19 8 0.00 0.01 -0.03 -0.02 0.02 -0.01 0.00 0.03 0.00 20 8 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 21 1 0.03 0.04 0.00 0.01 0.02 -0.01 0.05 0.15 -0.02 22 8 -0.02 0.02 -0.01 -0.05 0.02 -0.01 -0.09 0.05 -0.02 23 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 1270.3938 1317.9131 1358.1740 Red. masses -- 3.0640 1.7082 1.4536 Frc consts -- 2.9135 1.7481 1.5798 IR Inten -- 3.2272 81.1291 11.5185 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.02 -0.01 -0.02 0.01 -0.03 -0.01 0.01 2 1 -0.16 -0.01 -0.03 0.01 -0.09 -0.03 0.11 0.11 0.10 3 1 -0.10 -0.28 -0.10 -0.05 -0.03 -0.06 0.08 0.20 0.04 4 1 -0.06 0.04 0.12 0.05 -0.05 -0.07 0.02 0.14 -0.08 5 6 -0.18 0.15 0.06 0.03 0.12 -0.04 0.07 -0.10 -0.07 6 6 -0.01 -0.09 0.02 -0.14 -0.03 0.01 -0.10 -0.02 0.01 7 1 0.12 0.06 -0.13 0.06 0.00 0.03 0.86 0.15 0.02 8 1 -0.24 0.02 0.24 0.87 0.20 0.01 0.01 0.03 0.04 9 6 0.17 0.26 -0.05 0.11 -0.08 0.02 0.02 0.09 0.01 10 1 -0.08 -0.49 0.13 0.10 0.08 0.01 -0.01 -0.12 0.06 11 6 -0.05 -0.06 0.01 -0.04 0.02 -0.01 0.00 -0.01 -0.01 12 1 -0.08 -0.13 -0.06 0.05 0.11 -0.01 -0.05 -0.06 0.01 13 1 -0.06 -0.29 -0.03 0.06 -0.07 0.09 0.01 -0.05 0.00 14 1 0.01 -0.20 0.02 0.13 -0.05 -0.05 -0.02 -0.07 0.02 15 6 0.05 -0.04 0.00 -0.01 -0.04 0.02 0.00 0.02 0.00 16 1 0.14 -0.03 -0.15 0.08 -0.02 -0.09 -0.13 0.02 0.10 17 1 0.05 -0.02 0.00 0.02 0.08 0.07 -0.13 0.02 0.00 18 1 0.15 -0.02 -0.17 0.02 0.10 -0.08 -0.05 -0.04 0.10 19 8 0.03 -0.04 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 20 8 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.01 -0.01 0.02 0.04 0.00 -0.01 -0.03 0.00 22 8 -0.05 -0.02 0.00 -0.03 0.02 -0.01 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1409.6578 1411.5608 1414.6965 Red. masses -- 1.3220 1.2002 1.2428 Frc consts -- 1.5478 1.4090 1.4655 IR Inten -- 5.0575 65.6900 1.6084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.03 0.00 -0.05 -0.01 0.00 0.00 0.00 2 1 0.03 -0.32 -0.24 0.00 0.15 0.11 0.01 -0.02 -0.01 3 1 -0.17 -0.31 0.04 0.09 0.15 0.00 0.00 -0.01 0.01 4 1 0.08 -0.33 -0.02 -0.04 0.17 0.01 0.00 -0.01 0.00 5 6 0.03 -0.05 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 7 1 0.16 0.03 0.01 -0.05 -0.01 -0.01 -0.01 -0.02 0.03 8 1 -0.03 0.00 0.00 0.00 0.00 0.01 0.04 0.02 0.01 9 6 0.00 0.02 0.00 0.00 0.02 -0.01 -0.03 -0.02 0.00 10 1 -0.02 -0.01 0.02 -0.02 -0.03 0.02 -0.01 0.03 -0.02 11 6 -0.01 -0.04 0.00 -0.02 -0.07 0.00 0.05 0.12 0.01 12 1 0.10 0.10 0.02 0.20 0.20 0.04 -0.33 -0.36 -0.13 13 1 -0.01 0.14 0.03 -0.01 0.25 0.06 -0.03 -0.39 -0.16 14 1 0.01 0.12 -0.04 0.03 0.24 -0.08 -0.08 -0.43 0.17 15 6 -0.07 0.04 0.05 0.04 -0.02 -0.03 0.01 0.00 0.00 16 1 0.24 0.04 -0.17 -0.14 -0.02 0.11 -0.03 0.00 0.02 17 1 0.22 -0.23 -0.08 -0.14 0.14 0.05 -0.03 0.03 0.01 18 1 0.13 -0.16 -0.20 -0.08 0.09 0.12 -0.02 0.02 0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.15 0.42 -0.04 0.24 0.71 -0.07 0.18 0.53 -0.05 22 8 0.00 -0.02 -0.02 0.01 -0.03 -0.03 0.01 -0.03 -0.02 23 8 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.01 -0.01 0.03 43 44 45 A A A Frequencies -- 1424.3741 1469.8300 1482.6523 Red. masses -- 1.2492 1.0782 1.0526 Frc consts -- 1.4932 1.3723 1.3633 IR Inten -- 11.2125 3.3078 3.1601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.02 -0.02 0.00 0.00 -0.03 0.00 -0.02 2 1 0.09 0.31 0.25 0.23 -0.06 0.00 0.43 -0.14 -0.03 3 1 0.16 0.30 -0.02 -0.03 -0.15 0.09 0.10 -0.22 0.34 4 1 -0.03 0.36 -0.07 0.05 0.11 -0.11 -0.05 0.29 -0.03 5 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 6 6 0.01 0.00 -0.01 0.01 0.00 -0.07 0.00 0.00 0.02 7 1 -0.06 -0.04 0.04 0.03 -0.38 0.47 -0.04 0.12 -0.17 8 1 -0.03 0.03 0.05 -0.06 0.37 0.47 0.03 -0.12 -0.15 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 10 1 -0.01 -0.01 -0.01 0.04 -0.03 -0.05 -0.02 0.03 0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 12 1 0.00 -0.01 -0.01 -0.02 0.04 0.17 0.06 -0.03 -0.25 13 1 -0.01 -0.01 -0.02 0.01 -0.10 -0.01 -0.04 0.17 -0.01 14 1 -0.01 -0.01 0.01 -0.10 0.12 0.01 0.13 -0.15 -0.01 15 6 -0.09 0.03 0.06 0.02 0.01 0.00 0.03 0.01 0.02 16 1 0.33 0.03 -0.24 0.01 0.02 -0.11 -0.06 0.06 -0.33 17 1 0.38 -0.25 -0.06 -0.17 -0.11 -0.07 -0.16 -0.29 -0.15 18 1 0.19 -0.11 -0.34 -0.07 -0.04 0.15 -0.11 0.08 0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.06 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1487.0548 1490.3727 1495.9513 Red. masses -- 1.0489 1.0542 1.0588 Frc consts -- 1.3666 1.3797 1.3961 IR Inten -- 2.1114 1.5569 1.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 0.01 -0.03 0.00 0.00 0.00 2 1 0.01 -0.10 -0.07 -0.30 -0.16 -0.18 0.07 -0.03 -0.01 3 1 0.14 0.01 0.20 0.26 0.18 0.24 0.01 -0.04 0.05 4 1 -0.14 0.07 0.17 -0.31 -0.05 0.45 0.00 0.05 -0.01 5 6 0.01 0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 -0.02 0.10 -0.13 0.07 -0.13 0.17 0.00 -0.05 0.06 8 1 0.02 -0.10 -0.13 -0.01 0.13 0.16 -0.06 0.04 0.07 9 6 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.04 0.01 -0.01 10 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 11 6 0.01 0.01 -0.04 0.00 0.00 0.02 -0.04 0.01 -0.01 12 1 -0.19 0.02 0.57 0.09 0.01 -0.22 -0.26 -0.26 -0.05 13 1 0.19 -0.39 0.12 -0.09 0.15 -0.07 0.39 0.06 0.49 14 1 -0.18 0.33 -0.03 0.05 -0.12 0.02 0.58 0.01 -0.22 15 6 0.01 -0.01 0.02 0.00 -0.02 0.02 -0.01 -0.01 0.00 16 1 -0.14 0.04 -0.18 -0.22 0.03 -0.12 -0.03 -0.02 0.10 17 1 0.06 -0.11 -0.04 0.18 -0.02 0.02 0.09 0.11 0.06 18 1 -0.03 0.18 -0.01 0.00 0.29 -0.11 0.04 0.03 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.04 0.00 -0.02 -0.02 0.00 0.00 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1498.1565 1514.7990 1651.6499 Red. masses -- 1.0552 1.0564 1.0566 Frc consts -- 1.3954 1.4283 1.6983 IR Inten -- 2.3301 9.1093 9.4680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 1 0.39 -0.10 -0.01 -0.02 0.18 0.12 0.01 0.00 0.00 3 1 0.00 -0.25 0.21 -0.22 -0.02 -0.32 0.00 -0.01 0.00 4 1 0.04 0.22 -0.12 0.22 -0.15 -0.27 0.00 0.00 0.00 5 6 -0.04 -0.02 -0.01 0.01 -0.02 0.04 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 7 1 0.01 -0.01 0.02 0.03 -0.01 0.02 -0.01 0.03 -0.03 8 1 -0.02 0.00 0.00 -0.05 0.01 0.01 -0.01 -0.03 -0.02 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.05 10 1 -0.01 0.02 0.01 -0.01 0.00 0.01 0.73 -0.28 -0.62 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.07 0.01 0.00 -0.01 -0.03 0.01 0.01 -0.01 13 1 -0.10 -0.01 -0.12 0.00 0.03 0.01 -0.01 0.03 -0.01 14 1 -0.14 0.00 0.05 0.02 -0.02 0.00 0.00 -0.03 0.01 15 6 -0.01 -0.03 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 16 1 -0.19 -0.05 0.31 -0.43 0.07 -0.33 0.00 0.00 0.00 17 1 0.34 0.37 0.21 0.22 -0.18 -0.05 0.01 0.00 0.00 18 1 0.15 0.20 -0.35 -0.07 0.52 -0.04 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 21 1 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3042.6113 3056.4379 3063.9463 Red. masses -- 1.0404 1.0352 1.0433 Frc consts -- 5.6748 5.6976 5.7708 IR Inten -- 17.8629 12.0994 22.3816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 2 1 0.00 0.00 0.00 0.02 0.07 -0.11 -0.07 -0.31 0.49 3 1 0.00 0.00 0.00 -0.06 0.02 0.03 0.27 -0.11 -0.17 4 1 0.00 0.00 0.00 0.09 0.01 0.07 -0.45 -0.04 -0.32 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 0.01 0.03 7 1 0.00 -0.04 -0.03 0.01 -0.06 -0.04 0.06 -0.33 -0.23 8 1 0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.04 0.19 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 0.27 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.31 0.04 -0.27 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 0.26 0.16 0.75 0.00 0.00 0.00 -0.01 0.00 -0.02 15 6 0.00 0.00 0.00 0.04 -0.02 -0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.06 0.58 0.08 0.01 0.09 0.01 17 1 0.00 0.00 0.00 -0.02 -0.26 0.51 0.00 -0.03 0.06 18 1 0.00 0.00 0.00 -0.45 -0.10 -0.28 -0.05 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3068.0463 3122.6246 3132.9886 Red. masses -- 1.0571 1.0950 1.1027 Frc consts -- 5.8625 6.2909 6.3770 IR Inten -- 15.0033 8.3937 2.9041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 2 1 -0.04 -0.16 0.25 0.00 0.00 0.00 -0.06 -0.24 0.37 3 1 0.14 -0.06 -0.09 0.00 0.00 0.00 -0.03 0.02 0.01 4 1 -0.24 -0.02 -0.17 0.00 0.00 0.00 0.37 0.04 0.26 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.06 0.00 0.00 0.00 0.01 -0.06 0.01 7 1 -0.11 0.62 0.44 0.00 0.00 0.00 -0.05 0.26 0.20 8 1 0.07 -0.34 0.23 0.00 0.01 0.00 -0.11 0.51 -0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.03 -0.08 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.44 -0.40 0.13 0.02 -0.02 0.01 13 1 0.02 0.00 -0.02 -0.43 -0.05 0.34 0.03 0.00 -0.02 14 1 0.01 0.01 0.03 0.18 0.13 0.53 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 16 1 0.01 0.09 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 17 1 0.00 -0.04 0.08 0.00 0.00 0.00 0.01 0.06 -0.11 18 1 -0.09 -0.02 -0.05 0.00 0.00 0.00 -0.18 -0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.9677 3138.5907 3142.5586 Red. masses -- 1.1026 1.1021 1.1028 Frc consts -- 6.3849 6.3966 6.4167 IR Inten -- 3.3598 21.2142 23.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.02 -0.01 0.04 -0.01 0.01 -0.03 2 1 0.04 0.17 -0.26 0.05 0.20 -0.31 -0.03 -0.13 0.20 3 1 0.03 -0.01 -0.01 0.02 -0.01 0.00 -0.03 0.01 0.01 4 1 -0.26 -0.03 -0.18 -0.30 -0.03 -0.21 0.19 0.02 0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.01 0.01 -0.05 0.01 0.00 0.00 0.00 7 1 -0.03 0.16 0.12 -0.03 0.19 0.14 0.00 0.03 0.02 8 1 -0.07 0.31 -0.23 -0.08 0.36 -0.26 0.00 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 13 1 0.02 0.00 -0.01 0.03 0.00 -0.02 0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.06 -0.04 -0.02 -0.06 0.01 -0.05 -0.02 -0.07 16 1 -0.05 -0.52 -0.08 0.05 0.52 0.08 0.02 0.26 0.02 17 1 -0.03 -0.25 0.51 0.01 0.14 -0.31 -0.03 -0.21 0.40 18 1 0.02 0.02 0.00 0.19 0.03 0.12 0.66 0.14 0.38 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3153.0960 3174.3945 3810.8028 Red. masses -- 1.1032 1.0990 1.0684 Frc consts -- 6.4620 6.5245 9.1413 IR Inten -- 8.4526 10.3887 43.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.02 0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.02 0.13 -0.19 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.73 -0.34 -0.46 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.23 0.03 0.18 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.48 -0.44 0.17 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.55 0.08 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.21 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1005.285971797.831762022.49743 X 0.99795 0.05715 -0.02871 Y -0.05444 0.99464 0.08789 Z 0.03358 -0.08614 0.99572 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08616 0.04818 0.04283 Rotational constants (GHZ): 1.79525 1.00384 0.89233 1 imaginary frequencies ignored. Zero-point vibrational energy 493093.5 (Joules/Mol) 117.85218 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.98 106.22 223.40 271.81 307.86 (Kelvin) 322.87 333.20 346.23 369.24 427.05 445.69 528.70 561.54 607.37 638.56 750.92 776.84 814.69 893.77 1144.32 1264.42 1280.12 1301.23 1365.72 1371.25 1399.75 1480.67 1481.61 1551.34 1567.22 1606.72 1671.62 1757.13 1782.72 1816.12 1827.81 1896.18 1954.11 2028.18 2030.92 2035.43 2049.35 2114.75 2133.20 2139.54 2144.31 2152.34 2155.51 2179.46 2376.35 4377.63 4397.53 4408.33 4414.23 4492.75 4507.67 4510.51 4515.73 4521.44 4536.60 4567.24 5482.89 Zero-point correction= 0.187809 (Hartree/Particle) Thermal correction to Energy= 0.199461 Thermal correction to Enthalpy= 0.200406 Thermal correction to Gibbs Free Energy= 0.150581 Sum of electronic and zero-point Energies= -536.958824 Sum of electronic and thermal Energies= -536.947172 Sum of electronic and thermal Enthalpies= -536.946228 Sum of electronic and thermal Free Energies= -536.996052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.164 43.415 104.864 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.682 Vibrational 123.386 37.454 32.896 Vibration 1 0.597 1.971 4.311 Vibration 2 0.599 1.966 4.049 Vibration 3 0.620 1.897 2.607 Vibration 4 0.633 1.855 2.238 Vibration 5 0.644 1.820 2.010 Vibration 6 0.649 1.804 1.923 Vibration 7 0.653 1.793 1.867 Vibration 8 0.658 1.778 1.798 Vibration 9 0.666 1.752 1.685 Vibration 10 0.690 1.680 1.435 Vibration 11 0.699 1.655 1.364 Vibration 12 0.740 1.539 1.090 Vibration 13 0.758 1.491 0.999 Vibration 14 0.784 1.422 0.885 Vibration 15 0.803 1.375 0.815 Vibration 16 0.877 1.201 0.606 Vibration 17 0.895 1.162 0.565 Vibration 18 0.922 1.104 0.512 Q Log10(Q) Ln(Q) Total Bot 0.546391D-69 -69.262497 -159.482792 Total V=0 0.132939D+18 17.123651 39.428664 Vib (Bot) 0.557922D-83 -83.253427 -191.698099 Vib (Bot) 1 0.319365D+01 0.504288 1.161166 Vib (Bot) 2 0.279210D+01 0.445930 1.026793 Vib (Bot) 3 0.130390D+01 0.115245 0.265361 Vib (Bot) 4 0.105981D+01 0.025229 0.058091 Vib (Bot) 5 0.926748D+00 -0.033038 -0.076074 Vib (Bot) 6 0.879808D+00 -0.055612 -0.128052 Vib (Bot) 7 0.849880D+00 -0.070642 -0.162660 Vib (Bot) 8 0.814590D+00 -0.089061 -0.205071 Vib (Bot) 9 0.758091D+00 -0.120278 -0.276951 Vib (Bot) 10 0.641869D+00 -0.192553 -0.443370 Vib (Bot) 11 0.610513D+00 -0.214305 -0.493456 Vib (Bot) 12 0.496302D+00 -0.304254 -0.700571 Vib (Bot) 13 0.459897D+00 -0.337339 -0.776753 Vib (Bot) 14 0.415261D+00 -0.381679 -0.878847 Vib (Bot) 15 0.388320D+00 -0.410810 -0.945926 Vib (Bot) 16 0.308729D+00 -0.510423 -1.175292 Vib (Bot) 17 0.293454D+00 -0.532460 -1.226035 Vib (Bot) 18 0.272812D+00 -0.564136 -1.298972 Vib (V=0) 0.135744D+04 3.132721 7.213357 Vib (V=0) 1 0.373256D+01 0.572006 1.317094 Vib (V=0) 2 0.333651D+01 0.523293 1.204926 Vib (V=0) 3 0.189648D+01 0.277949 0.640000 Vib (V=0) 4 0.167184D+01 0.223194 0.513923 Vib (V=0) 5 0.155303D+01 0.191178 0.440205 Vib (V=0) 6 0.151196D+01 0.179540 0.413406 Vib (V=0) 7 0.148605D+01 0.172034 0.396122 Vib (V=0) 8 0.145580D+01 0.163102 0.375557 Vib (V=0) 9 0.140813D+01 0.148643 0.342264 Vib (V=0) 10 0.131363D+01 0.118474 0.272796 Vib (V=0) 11 0.128913D+01 0.110297 0.253967 Vib (V=0) 12 0.120450D+01 0.080806 0.186062 Vib (V=0) 13 0.117934D+01 0.071640 0.164957 Vib (V=0) 14 0.114996D+01 0.060681 0.139723 Vib (V=0) 15 0.113308D+01 0.054261 0.124941 Vib (V=0) 16 0.108763D+01 0.036483 0.084005 Vib (V=0) 17 0.107975D+01 0.033325 0.076734 Vib (V=0) 18 0.106958D+01 0.029215 0.067270 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.684400D+06 5.835310 13.436297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001073 -0.000000382 -0.000001527 2 1 -0.000001000 0.000000252 0.000000232 3 1 0.000002944 -0.000000506 0.000003135 4 1 0.000000222 0.000000018 -0.000000363 5 6 0.000000405 0.000001265 -0.000001316 6 6 0.000000014 0.000000733 -0.000000719 7 1 0.000000160 0.000000693 -0.000000357 8 1 -0.000000614 0.000000341 0.000000089 9 6 0.000002691 -0.000002015 -0.000000811 10 1 -0.000000583 -0.000001227 0.000000153 11 6 -0.000000065 0.000000668 -0.000000599 12 1 0.000000128 -0.000000117 -0.000000495 13 1 0.000000185 -0.000000326 -0.000000243 14 1 0.000000152 0.000000044 -0.000000255 15 6 0.000000118 -0.000000019 0.000000252 16 1 -0.000000045 0.000000482 -0.000000830 17 1 -0.000000287 0.000000758 -0.000000289 18 1 -0.000000023 0.000000264 -0.000000564 19 8 -0.000000838 -0.000000084 0.000001283 20 8 0.000001357 -0.000001321 0.000000840 21 1 0.000000091 -0.000000782 0.000000277 22 8 0.000000418 0.000012796 0.000002815 23 8 -0.000004357 -0.000011534 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012796 RMS 0.000002342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012588 RMS 0.000001662 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 --- -0.14973 0.00143 0.00238 0.00307 0.00366 Eigenvalues --- 0.00491 0.01126 0.02010 0.03417 0.03845 Eigenvalues --- 0.03987 0.04336 0.04368 0.04481 0.04527 Eigenvalues --- 0.04614 0.04788 0.05597 0.05778 0.07518 Eigenvalues --- 0.07717 0.08000 0.11043 0.12243 0.12337 Eigenvalues --- 0.12425 0.12652 0.13472 0.14374 0.14420 Eigenvalues --- 0.14725 0.15086 0.15765 0.18195 0.18708 Eigenvalues --- 0.19406 0.20128 0.23433 0.24007 0.26346 Eigenvalues --- 0.27621 0.28238 0.29273 0.31161 0.31497 Eigenvalues --- 0.33342 0.33525 0.33668 0.34132 0.34227 Eigenvalues --- 0.34319 0.34517 0.34590 0.34626 0.34849 Eigenvalues --- 0.35013 0.35374 0.35992 0.45192 0.52074 Eigenvalues --- 0.72643 0.88471 1.72311 Eigenvectors required to have negative eigenvalues: R13 R20 R12 D43 A15 1 -0.94737 0.18161 -0.08765 0.08528 0.06473 D33 D31 A19 D36 D41 1 0.06276 0.06048 0.05568 -0.05278 0.05020 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022789 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00000 0.00000 0.00000 0.00000 2.05982 R2 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 R3 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R4 2.87517 0.00000 0.00000 -0.00001 -0.00001 2.87516 R5 2.93676 0.00000 0.00000 0.00001 0.00001 2.93677 R6 2.87087 0.00000 0.00000 0.00000 0.00000 2.87087 R7 2.71298 0.00000 0.00000 0.00001 0.00001 2.71299 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R10 2.87544 0.00000 0.00000 -0.00001 -0.00001 2.87543 R11 2.84287 0.00000 0.00000 0.00000 0.00000 2.84287 R12 2.62612 0.00000 0.00000 0.00002 0.00002 2.62613 R13 2.30133 0.00000 0.00000 0.00002 0.00002 2.30134 R14 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 R17 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R18 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R19 2.05814 0.00000 0.00000 0.00000 0.00000 2.05813 R20 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R21 1.82151 0.00000 0.00000 0.00000 0.00000 1.82151 R22 2.68422 -0.00001 0.00000 -0.00005 -0.00005 2.68417 A1 1.89140 0.00000 0.00000 0.00002 0.00002 1.89142 A2 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A3 1.91124 0.00000 0.00000 0.00002 0.00002 1.91126 A4 1.89859 0.00000 0.00000 -0.00004 -0.00004 1.89855 A5 1.94750 0.00000 0.00000 -0.00001 -0.00001 1.94749 A6 1.91496 0.00000 0.00000 0.00000 0.00000 1.91496 A7 1.96368 0.00000 0.00000 0.00003 0.00003 1.96371 A8 1.93708 0.00000 0.00000 -0.00001 -0.00001 1.93707 A9 1.94023 0.00000 0.00000 0.00000 0.00000 1.94023 A10 1.92778 0.00000 0.00000 -0.00002 -0.00002 1.92776 A11 1.87507 0.00000 0.00000 0.00000 0.00000 1.87507 A12 1.81335 0.00000 0.00000 0.00000 0.00000 1.81334 A13 1.88240 0.00000 0.00000 -0.00002 -0.00002 1.88238 A14 1.90518 0.00000 0.00000 0.00001 0.00001 1.90519 A15 1.99674 0.00000 0.00000 0.00002 0.00002 1.99676 A16 1.88853 0.00000 0.00000 0.00000 0.00000 1.88852 A17 1.88186 0.00000 0.00000 -0.00001 -0.00001 1.88185 A18 1.90621 0.00000 0.00000 0.00000 0.00000 1.90621 A19 2.03533 0.00000 0.00000 0.00001 0.00001 2.03534 A20 2.04446 0.00000 0.00000 0.00000 0.00000 2.04446 A21 1.87232 0.00000 0.00000 -0.00001 -0.00001 1.87231 A22 1.89815 0.00000 0.00000 0.00000 0.00000 1.89816 A23 1.93894 0.00000 0.00000 0.00000 0.00000 1.93893 A24 1.93204 0.00000 0.00000 0.00000 0.00000 1.93203 A25 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A26 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A27 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A28 1.92922 0.00000 0.00000 0.00000 0.00000 1.92923 A29 1.91663 0.00000 0.00000 0.00000 0.00000 1.91663 A30 1.92894 0.00000 0.00000 0.00000 0.00000 1.92894 A31 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A32 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A33 1.89572 0.00000 0.00000 0.00000 0.00000 1.89572 A34 1.91533 0.00001 0.00000 0.00002 0.00002 1.91535 A35 1.72792 0.00000 0.00000 0.00001 0.00001 1.72792 A36 1.92733 0.00000 0.00000 0.00001 0.00001 1.92735 A37 1.77149 0.00000 0.00000 0.00002 0.00002 1.77151 D1 -1.14193 0.00000 0.00000 0.00065 0.00065 -1.14128 D2 1.02823 0.00000 0.00000 0.00064 0.00064 1.02888 D3 3.03732 0.00000 0.00000 0.00063 0.00063 3.03794 D4 0.95209 0.00000 0.00000 0.00069 0.00069 0.95278 D5 3.12225 0.00000 0.00000 0.00068 0.00068 3.12294 D6 -1.15185 0.00000 0.00000 0.00067 0.00067 -1.15118 D7 3.05761 0.00000 0.00000 0.00063 0.00063 3.05824 D8 -1.05542 0.00000 0.00000 0.00063 0.00063 -1.05479 D9 0.95366 0.00000 0.00000 0.00061 0.00061 0.95428 D10 2.64067 0.00000 0.00000 0.00001 0.00001 2.64068 D11 0.59259 0.00000 0.00000 0.00002 0.00002 0.59261 D12 -1.54899 0.00000 0.00000 0.00000 0.00000 -1.54899 D13 0.46539 0.00000 0.00000 0.00001 0.00001 0.46540 D14 -1.58269 0.00000 0.00000 0.00002 0.00002 -1.58267 D15 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 D16 -1.50148 0.00000 0.00000 0.00002 0.00002 -1.50145 D17 2.73362 0.00000 0.00000 0.00003 0.00003 2.73366 D18 0.59204 0.00000 0.00000 0.00001 0.00001 0.59206 D19 3.01971 0.00000 0.00000 0.00010 0.00010 3.01981 D20 -1.17332 0.00000 0.00000 0.00010 0.00010 -1.17322 D21 0.91782 0.00000 0.00000 0.00010 0.00010 0.91791 D22 -1.07307 0.00000 0.00000 0.00012 0.00012 -1.07295 D23 1.01708 0.00000 0.00000 0.00012 0.00012 1.01720 D24 3.10822 0.00000 0.00000 0.00012 0.00012 3.10834 D25 0.93302 0.00000 0.00000 0.00011 0.00011 0.93313 D26 3.02317 0.00000 0.00000 0.00011 0.00011 3.02328 D27 -1.16887 0.00000 0.00000 0.00011 0.00011 -1.16877 D28 0.97010 0.00000 0.00000 0.00008 0.00008 0.97018 D29 -1.18535 0.00000 0.00000 0.00004 0.00004 -1.18531 D30 3.05465 0.00000 0.00000 0.00006 0.00006 3.05471 D31 -1.94245 0.00000 0.00000 -0.00006 -0.00006 -1.94252 D32 2.08822 0.00000 0.00000 -0.00006 -0.00006 2.08816 D33 0.15137 0.00000 0.00000 -0.00008 -0.00008 0.15129 D34 -2.10114 0.00000 0.00000 -0.00008 -0.00008 -2.10122 D35 2.19971 0.00000 0.00000 -0.00009 -0.00009 2.19962 D36 -0.05281 0.00000 0.00000 -0.00009 -0.00009 -0.05289 D37 0.98911 0.00000 0.00000 0.00007 0.00007 0.98918 D38 3.07996 0.00000 0.00000 0.00007 0.00007 3.08004 D39 -1.09152 0.00000 0.00000 0.00007 0.00007 -1.09145 D40 -2.96156 0.00000 0.00000 0.00007 0.00007 -2.96148 D41 -0.87070 0.00000 0.00000 0.00007 0.00007 -0.87063 D42 1.24100 0.00000 0.00000 0.00007 0.00007 1.24107 D43 -0.83502 0.00000 0.00000 0.00018 0.00018 -0.83484 D44 3.12052 0.00000 0.00000 0.00018 0.00018 3.12070 D45 0.98406 0.00000 0.00000 -0.00003 -0.00003 0.98403 D46 -1.72193 0.00000 0.00000 0.00007 0.00007 -1.72186 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.886251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0854 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5192 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5216 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5044 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3897 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2178 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0929 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3858 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9639 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4204 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8275 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.506 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7813 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.5837 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7192 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5107 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9864 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.1672 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.4536 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.4334 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.8971 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.8533 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.159 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.4048 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2047 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.8225 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2179 -DE/DX = 0.0 ! ! A19 A(6,9,11) 116.6158 -DE/DX = 0.0 ! ! A20 A(6,9,22) 117.139 -DE/DX = 0.0 ! ! A21 A(11,9,22) 107.2758 -DE/DX = 0.0 ! ! A22 A(9,11,12) 108.7561 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.0928 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.6975 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8626 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.5813 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7966 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.5364 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.815 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.52 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5629 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.7373 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6167 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.7403 -DE/DX = 0.0 ! ! A35 A(10,20,19) 99.0023 -DE/DX = 0.0 ! ! A36 A(9,22,23) 110.4281 -DE/DX = 0.0 ! ! A37 A(21,23,22) 101.4988 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.4276 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.9135 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.0254 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.5509 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.892 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.9961 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.1879 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.4709 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 54.6409 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 151.2994 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 33.9529 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -88.7506 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 26.6649 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -90.6815 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 146.615 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -86.0284 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 156.6251 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 33.9216 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.0167 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -67.2262 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.5872 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -61.4825 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.2745 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.088 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 53.458 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 173.215 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.9716 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 55.5829 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -67.9157 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 175.0184 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -111.2944 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 119.6461 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 8.6728 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -120.3867 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 126.034 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -3.0255 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 56.6717 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 176.469 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -62.5397 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -169.6848 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -49.8875 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 71.1038 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -47.8433 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 178.7927 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 56.3823 -DE/DX = 0.0 ! ! 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53,0.00000071\\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 8 days 0 hours 27 minutes 43.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 18:37:32 2017.