Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104476/Gau-56997.inp" -scrdir="/scratch/9104476/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 57007. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r17.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 1 3.09835 -1.02183 -0.38432 6 2.08008 -1.29602 -0.6788 1 2.01649 -1.26924 -1.77216 1 1.88978 -2.32254 -0.34753 6 1.06037 -0.34944 -0.04162 6 -0.35678 -0.67557 -0.5568 1 -0.33131 -0.5826 -1.64964 1 -0.56112 -1.73152 -0.33284 6 -1.53618 0.14399 -0.02318 1 -1.25001 1.20241 0.0389 6 -2.76422 0.00472 -0.92708 1 -2.5679 0.42288 -1.92185 1 -3.62105 0.54456 -0.50391 1 -3.0473 -1.04907 -1.0375 6 1.21347 -0.28893 1.4733 1 2.25316 -0.06375 1.73617 1 0.94359 -1.25963 1.90132 1 0.56086 0.46249 1.91645 8 1.45879 0.97287 -0.64072 8 0.98026 2.0302 -0.01015 8 -1.81995 -0.3486 1.29951 1 -2.5167 0.19965 1.69279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0953 estimate D2E/DX2 ! ! R4 R(2,5) 1.5303 estimate D2E/DX2 ! ! R5 R(5,6) 1.5428 estimate D2E/DX2 ! ! R6 R(5,15) 1.5238 estimate D2E/DX2 ! ! R7 R(5,19) 1.5054 estimate D2E/DX2 ! ! R8 R(6,7) 1.0971 estimate D2E/DX2 ! ! R9 R(6,8) 1.0986 estimate D2E/DX2 ! ! R10 R(6,9) 1.5321 estimate D2E/DX2 ! ! R11 R(9,10) 1.0982 estimate D2E/DX2 ! ! R12 R(9,11) 1.5312 estimate D2E/DX2 ! ! R13 R(9,21) 1.4397 estimate D2E/DX2 ! ! R14 R(11,12) 1.0968 estimate D2E/DX2 ! ! R15 R(11,13) 1.0976 estimate D2E/DX2 ! ! R16 R(11,14) 1.0967 estimate D2E/DX2 ! ! R17 R(15,16) 1.0958 estimate D2E/DX2 ! ! R18 R(15,17) 1.0947 estimate D2E/DX2 ! ! R19 R(15,18) 1.0895 estimate D2E/DX2 ! ! R20 R(19,20) 1.3208 estimate D2E/DX2 ! ! R21 R(21,22) 0.9699 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4379 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3569 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6603 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3414 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2078 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7558 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0163 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.8112 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.6112 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.6373 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.2119 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.5227 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0618 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.8164 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.5364 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7891 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6319 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.4552 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.551 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.2918 estimate D2E/DX2 ! ! A21 A(6,9,21) 106.7797 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.2703 estimate D2E/DX2 ! ! A23 A(10,9,21) 109.22 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.6804 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.9268 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.7182 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.7226 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5714 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7361 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.0547 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.9972 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.1917 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.8131 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.8049 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2109 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7512 estimate D2E/DX2 ! ! A37 A(5,19,20) 114.6627 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7067 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 175.3648 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -54.7103 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 62.0139 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 54.775 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -175.3001 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -58.5759 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -65.0934 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 64.8315 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -178.4443 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -57.8307 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 56.7518 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 178.9873 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.3302 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -71.0873 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 51.1481 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 51.8696 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 166.4521 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -71.3124 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 52.4015 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -66.9315 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 173.9227 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 179.3432 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 60.0102 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -59.1356 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -59.4317 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -178.7647 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 62.0895 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -163.0198 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 81.5462 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -44.6408 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 41.3095 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 162.2582 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -76.8516 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -81.0877 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 39.861 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 160.7511 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 163.7264 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -75.3249 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 45.5653 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -64.1515 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 176.4949 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 56.6691 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 56.9615 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -62.392 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 177.7821 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 177.2746 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 57.9211 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -61.9048 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 175.4552 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 57.0775 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -63.2656 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.098347 -1.021831 -0.384323 2 6 0 2.080076 -1.296021 -0.678799 3 1 0 2.016493 -1.269236 -1.772156 4 1 0 1.889781 -2.322540 -0.347525 5 6 0 1.060366 -0.349437 -0.041618 6 6 0 -0.356782 -0.675572 -0.556804 7 1 0 -0.331308 -0.582599 -1.649635 8 1 0 -0.561124 -1.731519 -0.332837 9 6 0 -1.536181 0.143988 -0.023176 10 1 0 -1.250014 1.202409 0.038897 11 6 0 -2.764223 0.004715 -0.927075 12 1 0 -2.567900 0.422876 -1.921846 13 1 0 -3.621051 0.544558 -0.503912 14 1 0 -3.047295 -1.049072 -1.037501 15 6 0 1.213472 -0.288932 1.473302 16 1 0 2.253162 -0.063754 1.736171 17 1 0 0.943589 -1.259632 1.901315 18 1 0 0.560860 0.462488 1.916451 19 8 0 1.458786 0.972865 -0.640723 20 8 0 0.980259 2.030204 -0.010146 21 8 0 -1.819946 -0.348600 1.299511 22 1 0 -2.516705 0.199651 1.692794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094885 0.000000 3 H 1.776991 1.095532 0.000000 4 H 1.775903 1.095306 1.776254 0.000000 5 C 2.173230 1.530304 2.180590 2.162092 0.000000 6 C 3.476717 2.517562 2.731657 2.793447 1.542754 7 H 3.681912 2.695601 2.449214 3.107430 2.139355 8 H 3.728007 2.699127 2.988219 2.521201 2.150393 9 C 4.792537 3.947250 4.204477 4.233932 2.643079 10 H 4.902510 4.224540 4.478729 4.736338 2.784343 11 C 5.976462 5.022030 5.019199 5.235623 3.941692 12 H 6.046281 5.109154 4.888999 5.466874 4.158851 13 H 6.900593 5.993427 6.056418 6.214015 4.788383 14 H 6.180315 5.145832 5.121537 5.145144 4.284174 15 C 2.746027 2.529184 3.484083 2.812182 1.523839 16 H 2.475630 2.716711 3.717198 3.094503 2.159840 17 H 3.150186 2.819559 3.826958 2.661266 2.148739 18 H 3.733042 3.483632 4.327073 3.827270 2.177788 19 O 2.594747 2.352721 2.572585 3.336378 1.505373 20 O 3.733795 3.566576 3.881335 4.459533 2.381197 21 O 5.241960 4.474538 5.000097 4.513451 3.177235 22 H 6.110257 5.384411 5.891807 5.471880 4.013118 6 7 8 9 10 6 C 0.000000 7 H 1.097075 0.000000 8 H 1.098609 1.762609 0.000000 9 C 1.532129 2.150585 2.136388 0.000000 10 H 2.163223 2.623245 3.036559 1.098180 0.000000 11 C 2.528965 2.605016 2.867276 1.531182 2.158796 12 H 2.821165 2.467270 3.345671 2.178800 2.487772 13 H 3.485250 3.661362 3.817453 2.176751 2.519767 14 H 2.758520 2.822922 2.672701 2.176169 3.075389 15 C 2.595480 3.496473 2.914170 3.160294 3.217200 16 H 3.527586 4.290963 3.870716 4.183011 4.093428 17 H 2.841556 3.833143 2.734643 3.438470 3.787102 18 H 2.873019 3.821667 3.336437 2.874226 2.711449 19 O 2.453706 2.577171 3.389472 3.168316 2.802173 20 O 3.067204 3.351846 4.078057 3.144909 2.379447 21 O 2.386140 3.311836 2.482269 1.439676 2.078365 22 H 3.239132 4.069362 3.414220 1.977139 2.312013 11 12 13 14 15 11 C 0.000000 12 H 1.096800 0.000000 13 H 1.097566 1.770444 0.000000 14 H 1.096718 1.782839 1.775829 0.000000 15 C 4.655115 5.131518 5.289300 5.003607 0.000000 16 H 5.680820 6.071288 6.316201 6.062916 1.095792 17 H 4.831794 5.456917 5.465909 4.960658 1.094665 18 H 4.399020 4.952094 4.832522 4.901982 1.089457 19 O 4.342018 4.261216 5.099697 4.954839 2.474149 20 O 4.354826 4.339070 4.860350 5.172871 2.762860 21 O 2.444213 3.395843 2.700749 2.731057 3.038978 22 H 2.638746 3.621888 2.482752 3.048827 3.768436 16 17 18 19 20 16 H 0.000000 17 H 1.781117 0.000000 18 H 1.781381 1.764202 0.000000 19 O 2.712054 3.422196 2.757879 0.000000 20 O 3.009080 3.805003 2.519009 1.320826 0.000000 21 O 4.106339 2.971409 2.589733 4.032476 3.900648 22 H 4.777331 3.761200 3.096855 4.674151 4.298801 21 22 21 O 0.000000 22 H 0.969909 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.098347 -1.021831 -0.384323 2 6 0 2.080076 -1.296021 -0.678799 3 1 0 2.016493 -1.269236 -1.772156 4 1 0 1.889781 -2.322540 -0.347525 5 6 0 1.060366 -0.349437 -0.041618 6 6 0 -0.356782 -0.675572 -0.556804 7 1 0 -0.331308 -0.582599 -1.649635 8 1 0 -0.561124 -1.731519 -0.332837 9 6 0 -1.536181 0.143988 -0.023176 10 1 0 -1.250014 1.202409 0.038897 11 6 0 -2.764223 0.004715 -0.927075 12 1 0 -2.567900 0.422876 -1.921846 13 1 0 -3.621051 0.544558 -0.503912 14 1 0 -3.047295 -1.049072 -1.037501 15 6 0 1.213472 -0.288932 1.473302 16 1 0 2.253162 -0.063754 1.736171 17 1 0 0.943589 -1.259632 1.901315 18 1 0 0.560860 0.462488 1.916451 19 8 0 1.458786 0.972865 -0.640723 20 8 0 0.980259 2.030204 -0.010146 21 8 0 -1.819946 -0.348600 1.299511 22 1 0 -2.516705 0.199651 1.692794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1927366 1.0703538 1.0181243 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.4665532831 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.4518011623 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047319548 A.U. after 19 cycles NFock= 19 Conv=0.44D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36152 -19.31586 -19.25650 -10.36597 -10.34494 Alpha occ. eigenvalues -- -10.29693 -10.28987 -10.28324 -10.27825 -1.28136 Alpha occ. eigenvalues -- -1.12436 -0.98700 -0.89281 -0.85943 -0.79787 Alpha occ. eigenvalues -- -0.79515 -0.70116 -0.66674 -0.61505 -0.59668 Alpha occ. eigenvalues -- -0.58250 -0.56929 -0.53914 -0.53149 -0.50270 Alpha occ. eigenvalues -- -0.49944 -0.48994 -0.47638 -0.46991 -0.46526 Alpha occ. eigenvalues -- -0.45563 -0.44136 -0.43167 -0.40446 -0.37209 Alpha occ. eigenvalues -- -0.35921 -0.34961 Alpha virt. eigenvalues -- 0.02846 0.03244 0.03760 0.04356 0.05077 Alpha virt. eigenvalues -- 0.05266 0.05650 0.06143 0.07082 0.07383 Alpha virt. eigenvalues -- 0.07647 0.08314 0.09187 0.09691 0.10368 Alpha virt. eigenvalues -- 0.11401 0.11474 0.11645 0.12359 0.12758 Alpha virt. eigenvalues -- 0.13180 0.13330 0.13696 0.14266 0.14498 Alpha virt. eigenvalues -- 0.14638 0.15083 0.15336 0.16167 0.16943 Alpha virt. eigenvalues -- 0.17473 0.17715 0.17749 0.18738 0.19465 Alpha virt. eigenvalues -- 0.19689 0.19975 0.20535 0.21005 0.21975 Alpha virt. eigenvalues -- 0.22289 0.22744 0.22912 0.23200 0.24011 Alpha virt. eigenvalues -- 0.24305 0.24741 0.25678 0.25867 0.26217 Alpha virt. eigenvalues -- 0.27065 0.27768 0.27976 0.28316 0.28660 Alpha virt. eigenvalues -- 0.29012 0.29494 0.29950 0.30729 0.30910 Alpha virt. eigenvalues -- 0.31880 0.32660 0.33136 0.33319 0.33666 Alpha virt. eigenvalues -- 0.34331 0.34570 0.34881 0.35477 0.35799 Alpha virt. eigenvalues -- 0.36557 0.36796 0.37293 0.37431 0.38013 Alpha virt. eigenvalues -- 0.38276 0.38411 0.38779 0.39325 0.39909 Alpha virt. eigenvalues -- 0.40354 0.40857 0.40950 0.41407 0.41718 Alpha virt. eigenvalues -- 0.42219 0.42539 0.42761 0.43820 0.44220 Alpha virt. eigenvalues -- 0.44498 0.45206 0.45487 0.45823 0.46068 Alpha virt. eigenvalues -- 0.46985 0.47493 0.47684 0.48167 0.48272 Alpha virt. eigenvalues -- 0.48639 0.49384 0.49431 0.50230 0.50569 Alpha virt. eigenvalues -- 0.51118 0.52024 0.52289 0.53066 0.53275 Alpha virt. eigenvalues -- 0.53893 0.54557 0.55115 0.55721 0.56126 Alpha virt. eigenvalues -- 0.56724 0.56934 0.57240 0.58204 0.58525 Alpha virt. eigenvalues -- 0.59465 0.59873 0.60664 0.60988 0.61331 Alpha virt. eigenvalues -- 0.61933 0.62742 0.63111 0.63885 0.64279 Alpha virt. eigenvalues -- 0.64902 0.65572 0.66315 0.66789 0.67800 Alpha virt. eigenvalues -- 0.68149 0.69927 0.70312 0.70645 0.71782 Alpha virt. eigenvalues -- 0.72788 0.72851 0.73760 0.74337 0.74526 Alpha virt. eigenvalues -- 0.75015 0.75835 0.76851 0.77119 0.77645 Alpha virt. eigenvalues -- 0.78242 0.78868 0.79395 0.80636 0.81117 Alpha virt. eigenvalues -- 0.81620 0.82305 0.83190 0.84033 0.84414 Alpha virt. eigenvalues -- 0.84591 0.85237 0.86467 0.86549 0.86756 Alpha virt. eigenvalues -- 0.87383 0.87996 0.88446 0.89293 0.89872 Alpha virt. eigenvalues -- 0.90223 0.90973 0.91445 0.91703 0.92793 Alpha virt. eigenvalues -- 0.93117 0.93375 0.94086 0.94406 0.94917 Alpha virt. eigenvalues -- 0.95270 0.95741 0.96216 0.96537 0.97908 Alpha virt. eigenvalues -- 0.98381 0.99233 0.99697 1.00359 1.01117 Alpha virt. eigenvalues -- 1.02578 1.02808 1.03243 1.03750 1.04084 Alpha virt. eigenvalues -- 1.04951 1.05898 1.06356 1.06693 1.06914 Alpha virt. eigenvalues -- 1.08274 1.08955 1.09200 1.09456 1.10025 Alpha virt. eigenvalues -- 1.10979 1.11561 1.12269 1.12827 1.12911 Alpha virt. eigenvalues -- 1.13762 1.14238 1.14604 1.15476 1.17030 Alpha virt. eigenvalues -- 1.17294 1.17360 1.18664 1.19517 1.20103 Alpha virt. eigenvalues -- 1.20346 1.20808 1.21461 1.22775 1.24034 Alpha virt. eigenvalues -- 1.24751 1.25505 1.25732 1.25905 1.27123 Alpha virt. eigenvalues -- 1.27451 1.28359 1.29441 1.30234 1.31118 Alpha virt. eigenvalues -- 1.31928 1.32408 1.33330 1.34005 1.34457 Alpha virt. eigenvalues -- 1.35921 1.35996 1.36317 1.37347 1.37975 Alpha virt. eigenvalues -- 1.38706 1.39769 1.41132 1.41685 1.42584 Alpha virt. eigenvalues -- 1.43120 1.43313 1.44076 1.44887 1.46523 Alpha virt. eigenvalues -- 1.46913 1.47007 1.47642 1.48610 1.49110 Alpha virt. eigenvalues -- 1.50241 1.51024 1.51970 1.52702 1.53225 Alpha virt. eigenvalues -- 1.54021 1.55237 1.55520 1.56681 1.56857 Alpha virt. eigenvalues -- 1.57441 1.57912 1.58306 1.58618 1.58948 Alpha virt. eigenvalues -- 1.60027 1.60353 1.61403 1.61703 1.62514 Alpha virt. eigenvalues -- 1.63244 1.63462 1.64264 1.64959 1.65748 Alpha virt. eigenvalues -- 1.66048 1.66796 1.68030 1.68633 1.69241 Alpha virt. eigenvalues -- 1.70200 1.71288 1.71661 1.72198 1.72888 Alpha virt. eigenvalues -- 1.73784 1.74105 1.75020 1.75659 1.76747 Alpha virt. eigenvalues -- 1.77487 1.78258 1.78547 1.80003 1.80416 Alpha virt. eigenvalues -- 1.80831 1.81279 1.82292 1.83220 1.84280 Alpha virt. eigenvalues -- 1.84973 1.85284 1.86158 1.86456 1.86824 Alpha virt. eigenvalues -- 1.87836 1.88477 1.89441 1.90364 1.91406 Alpha virt. eigenvalues -- 1.92447 1.93898 1.95316 1.96605 1.97111 Alpha virt. eigenvalues -- 1.97468 1.98995 1.99594 2.00476 2.01183 Alpha virt. eigenvalues -- 2.01665 2.02402 2.03581 2.04363 2.05092 Alpha virt. eigenvalues -- 2.05611 2.07388 2.08307 2.08835 2.09786 Alpha virt. eigenvalues -- 2.10113 2.11571 2.13037 2.13534 2.14068 Alpha virt. eigenvalues -- 2.14439 2.16099 2.17011 2.18897 2.19689 Alpha virt. eigenvalues -- 2.20441 2.21015 2.22065 2.23300 2.23955 Alpha virt. eigenvalues -- 2.25206 2.25951 2.28103 2.29499 2.30172 Alpha virt. eigenvalues -- 2.31205 2.31468 2.32428 2.34681 2.35979 Alpha virt. eigenvalues -- 2.36710 2.37565 2.38795 2.40163 2.41619 Alpha virt. eigenvalues -- 2.43194 2.43574 2.45191 2.45519 2.47037 Alpha virt. eigenvalues -- 2.47740 2.51421 2.52094 2.53507 2.55543 Alpha virt. eigenvalues -- 2.57801 2.59278 2.59558 2.61310 2.63315 Alpha virt. eigenvalues -- 2.64596 2.65586 2.66227 2.66797 2.70052 Alpha virt. eigenvalues -- 2.73058 2.73821 2.76558 2.77321 2.80337 Alpha virt. eigenvalues -- 2.82607 2.84434 2.85284 2.88248 2.89555 Alpha virt. eigenvalues -- 2.92329 2.93500 2.95821 2.97369 2.98176 Alpha virt. eigenvalues -- 2.99745 3.02269 3.02794 3.06541 3.09594 Alpha virt. eigenvalues -- 3.10492 3.14253 3.17657 3.18669 3.21433 Alpha virt. eigenvalues -- 3.22454 3.25063 3.25579 3.28345 3.30692 Alpha virt. eigenvalues -- 3.31301 3.32630 3.34570 3.35391 3.36148 Alpha virt. eigenvalues -- 3.37793 3.40094 3.40652 3.42067 3.42331 Alpha virt. eigenvalues -- 3.43389 3.44803 3.46128 3.46905 3.47696 Alpha virt. eigenvalues -- 3.49122 3.51310 3.51705 3.52173 3.54147 Alpha virt. eigenvalues -- 3.54535 3.56611 3.56844 3.57817 3.58641 Alpha virt. eigenvalues -- 3.59589 3.60312 3.61196 3.62212 3.62952 Alpha virt. eigenvalues -- 3.64318 3.64660 3.65686 3.66736 3.68905 Alpha virt. eigenvalues -- 3.69521 3.70003 3.71308 3.72320 3.73514 Alpha virt. eigenvalues -- 3.74490 3.75548 3.75974 3.77788 3.78510 Alpha virt. eigenvalues -- 3.80002 3.80504 3.82056 3.82767 3.84429 Alpha virt. eigenvalues -- 3.85186 3.86046 3.87814 3.90319 3.90545 Alpha virt. eigenvalues -- 3.91393 3.91987 3.93189 3.95354 3.95819 Alpha virt. eigenvalues -- 3.97672 3.98964 4.00280 4.00744 4.01602 Alpha virt. eigenvalues -- 4.02243 4.03581 4.04947 4.05697 4.07337 Alpha virt. eigenvalues -- 4.08195 4.08531 4.11169 4.11588 4.12779 Alpha virt. eigenvalues -- 4.13332 4.15608 4.16422 4.17350 4.18973 Alpha virt. eigenvalues -- 4.19296 4.22053 4.23429 4.23948 4.24965 Alpha virt. eigenvalues -- 4.26350 4.27931 4.29081 4.30423 4.32793 Alpha virt. eigenvalues -- 4.33785 4.35758 4.37229 4.38891 4.40305 Alpha virt. eigenvalues -- 4.41919 4.42742 4.43548 4.45286 4.46701 Alpha virt. eigenvalues -- 4.48043 4.49435 4.50730 4.51914 4.54561 Alpha virt. eigenvalues -- 4.55718 4.57079 4.57969 4.59541 4.59915 Alpha virt. eigenvalues -- 4.61846 4.62357 4.62878 4.63664 4.64741 Alpha virt. eigenvalues -- 4.65533 4.67708 4.69082 4.71050 4.72307 Alpha virt. eigenvalues -- 4.73751 4.74435 4.77289 4.78496 4.79881 Alpha virt. eigenvalues -- 4.80626 4.82679 4.83591 4.85320 4.86202 Alpha virt. eigenvalues -- 4.87938 4.89895 4.91530 4.91879 4.94468 Alpha virt. eigenvalues -- 4.96531 4.98475 5.00131 5.00278 5.01053 Alpha virt. eigenvalues -- 5.02186 5.03796 5.05297 5.08191 5.08316 Alpha virt. eigenvalues -- 5.09534 5.09706 5.10212 5.12606 5.13884 Alpha virt. eigenvalues -- 5.15264 5.16722 5.17798 5.19807 5.20494 Alpha virt. eigenvalues -- 5.22382 5.24612 5.25241 5.25406 5.26819 Alpha virt. eigenvalues -- 5.28179 5.30828 5.31226 5.33201 5.35767 Alpha virt. eigenvalues -- 5.37683 5.39839 5.40381 5.42237 5.44086 Alpha virt. eigenvalues -- 5.45995 5.48302 5.50495 5.52411 5.54938 Alpha virt. eigenvalues -- 5.56132 5.56439 5.57724 5.58760 5.63301 Alpha virt. eigenvalues -- 5.64923 5.66973 5.72002 5.77161 5.78340 Alpha virt. eigenvalues -- 5.81215 5.83579 5.84888 5.87409 5.87958 Alpha virt. eigenvalues -- 5.90519 5.91874 5.92861 5.95680 5.96577 Alpha virt. eigenvalues -- 5.99106 5.99917 6.04094 6.06198 6.08196 Alpha virt. eigenvalues -- 6.09739 6.13053 6.28742 6.31747 6.34888 Alpha virt. eigenvalues -- 6.36468 6.41775 6.42857 6.46176 6.51848 Alpha virt. eigenvalues -- 6.52849 6.53281 6.56545 6.59095 6.62154 Alpha virt. eigenvalues -- 6.64152 6.65561 6.65913 6.67186 6.70164 Alpha virt. eigenvalues -- 6.72509 6.73354 6.76548 6.82019 6.83916 Alpha virt. eigenvalues -- 6.88124 6.92666 6.97825 7.00781 7.03407 Alpha virt. eigenvalues -- 7.07963 7.14104 7.16025 7.18228 7.19270 Alpha virt. eigenvalues -- 7.23355 7.29544 7.31767 7.42210 7.48142 Alpha virt. eigenvalues -- 7.49695 7.65925 7.81807 7.90209 7.95881 Alpha virt. eigenvalues -- 8.29767 8.39459 13.72316 15.55945 16.08679 Alpha virt. eigenvalues -- 17.26671 17.40422 17.85683 17.99602 18.32093 Alpha virt. eigenvalues -- 19.50787 Beta occ. eigenvalues -- -19.35245 -19.29911 -19.25649 -10.36628 -10.34489 Beta occ. eigenvalues -- -10.29667 -10.28985 -10.28322 -10.27816 -1.25225 Beta occ. eigenvalues -- -1.12430 -0.96502 -0.88185 -0.84901 -0.79713 Beta occ. eigenvalues -- -0.79444 -0.69963 -0.65840 -0.61208 -0.58597 Beta occ. eigenvalues -- -0.56348 -0.55995 -0.52940 -0.50769 -0.49995 Beta occ. eigenvalues -- -0.49164 -0.48683 -0.47422 -0.46296 -0.45768 Beta occ. eigenvalues -- -0.45320 -0.43883 -0.42067 -0.40265 -0.36614 Beta occ. eigenvalues -- -0.33771 Beta virt. eigenvalues -- -0.02659 0.02850 0.03244 0.03776 0.04360 Beta virt. eigenvalues -- 0.05083 0.05273 0.05663 0.06182 0.07094 Beta virt. eigenvalues -- 0.07380 0.07654 0.08326 0.09202 0.09694 Beta virt. eigenvalues -- 0.10381 0.11415 0.11501 0.11671 0.12482 Beta virt. eigenvalues -- 0.12814 0.13197 0.13361 0.13700 0.14292 Beta virt. eigenvalues -- 0.14549 0.14695 0.15100 0.15492 0.16175 Beta virt. eigenvalues -- 0.16989 0.17503 0.17825 0.17946 0.18963 Beta virt. eigenvalues -- 0.19497 0.19705 0.20040 0.20572 0.21028 Beta virt. eigenvalues -- 0.22138 0.22334 0.22764 0.23320 0.23505 Beta virt. eigenvalues -- 0.24054 0.24301 0.24755 0.25705 0.25963 Beta virt. eigenvalues -- 0.26271 0.27147 0.27893 0.28163 0.28486 Beta virt. eigenvalues -- 0.28819 0.29057 0.29663 0.29975 0.30771 Beta virt. eigenvalues -- 0.30982 0.31922 0.32708 0.33188 0.33358 Beta virt. eigenvalues -- 0.33730 0.34354 0.34588 0.34898 0.35491 Beta virt. eigenvalues -- 0.35891 0.36580 0.36815 0.37325 0.37476 Beta virt. eigenvalues -- 0.38037 0.38295 0.38408 0.38794 0.39361 Beta virt. eigenvalues -- 0.39922 0.40364 0.40879 0.40991 0.41428 Beta virt. eigenvalues -- 0.41745 0.42223 0.42554 0.42805 0.43842 Beta virt. eigenvalues -- 0.44248 0.44507 0.45294 0.45489 0.45896 Beta virt. eigenvalues -- 0.46102 0.47011 0.47489 0.47689 0.48218 Beta virt. eigenvalues -- 0.48308 0.48657 0.49415 0.49443 0.50277 Beta virt. eigenvalues -- 0.50597 0.51158 0.52048 0.52314 0.53080 Beta virt. eigenvalues -- 0.53292 0.53926 0.54608 0.55188 0.55730 Beta virt. eigenvalues -- 0.56158 0.56750 0.56941 0.57247 0.58266 Beta virt. eigenvalues -- 0.58560 0.59485 0.59888 0.60686 0.61000 Beta virt. eigenvalues -- 0.61383 0.61947 0.62804 0.63151 0.63921 Beta virt. eigenvalues -- 0.64359 0.64920 0.65594 0.66380 0.66852 Beta virt. eigenvalues -- 0.67867 0.68251 0.69945 0.70358 0.70710 Beta virt. eigenvalues -- 0.71803 0.72831 0.72888 0.73850 0.74375 Beta virt. eigenvalues -- 0.74544 0.75070 0.75855 0.76992 0.77142 Beta virt. eigenvalues -- 0.77735 0.78299 0.78919 0.79497 0.80735 Beta virt. eigenvalues -- 0.81240 0.81669 0.82356 0.83245 0.84070 Beta virt. eigenvalues -- 0.84501 0.84648 0.85270 0.86535 0.86666 Beta virt. eigenvalues -- 0.86868 0.87435 0.88274 0.88528 0.89339 Beta virt. eigenvalues -- 0.89908 0.90273 0.90981 0.91491 0.91724 Beta virt. eigenvalues -- 0.92877 0.93195 0.93481 0.94163 0.94490 Beta virt. eigenvalues -- 0.94953 0.95503 0.95836 0.96323 0.96678 Beta virt. eigenvalues -- 0.97947 0.98493 0.99249 0.99773 1.00478 Beta virt. eigenvalues -- 1.01204 1.02613 1.02843 1.03393 1.03823 Beta virt. eigenvalues -- 1.04125 1.05021 1.05961 1.06406 1.06741 Beta virt. eigenvalues -- 1.06939 1.08307 1.09079 1.09292 1.09584 Beta virt. eigenvalues -- 1.10076 1.11002 1.11606 1.12313 1.12856 Beta virt. eigenvalues -- 1.12984 1.13864 1.14274 1.14755 1.15525 Beta virt. eigenvalues -- 1.17081 1.17338 1.17396 1.18750 1.19611 Beta virt. eigenvalues -- 1.20142 1.20369 1.20864 1.21529 1.22818 Beta virt. eigenvalues -- 1.24067 1.24783 1.25627 1.25772 1.25975 Beta virt. eigenvalues -- 1.27147 1.27473 1.28446 1.29460 1.30297 Beta virt. eigenvalues -- 1.31146 1.31993 1.32429 1.33398 1.34047 Beta virt. eigenvalues -- 1.34493 1.35999 1.36040 1.36386 1.37412 Beta virt. eigenvalues -- 1.38043 1.38795 1.39865 1.41215 1.41847 Beta virt. eigenvalues -- 1.42795 1.43238 1.43373 1.44119 1.44991 Beta virt. eigenvalues -- 1.46584 1.46954 1.47141 1.47709 1.48670 Beta virt. eigenvalues -- 1.49142 1.50471 1.51064 1.52048 1.52717 Beta virt. eigenvalues -- 1.53266 1.54061 1.55328 1.55561 1.56719 Beta virt. eigenvalues -- 1.56935 1.57458 1.57966 1.58467 1.58665 Beta virt. eigenvalues -- 1.58988 1.60033 1.60481 1.61517 1.61737 Beta virt. eigenvalues -- 1.62538 1.63267 1.63523 1.64299 1.65002 Beta virt. eigenvalues -- 1.65795 1.66070 1.66839 1.68082 1.68686 Beta virt. eigenvalues -- 1.69400 1.70287 1.71335 1.71770 1.72311 Beta virt. eigenvalues -- 1.72921 1.73866 1.74182 1.75100 1.75813 Beta virt. eigenvalues -- 1.76821 1.77578 1.78419 1.78674 1.80041 Beta virt. eigenvalues -- 1.80461 1.80972 1.81339 1.82404 1.83282 Beta virt. eigenvalues -- 1.84334 1.85019 1.85349 1.86207 1.86486 Beta virt. eigenvalues -- 1.86927 1.87940 1.88545 1.89517 1.90492 Beta virt. eigenvalues -- 1.91461 1.92541 1.93947 1.95418 1.96663 Beta virt. eigenvalues -- 1.97186 1.97630 1.99210 1.99688 2.00656 Beta virt. eigenvalues -- 2.01369 2.01798 2.02553 2.03704 2.04583 Beta virt. eigenvalues -- 2.05228 2.05802 2.07471 2.08530 2.09001 Beta virt. eigenvalues -- 2.10018 2.10220 2.11858 2.13151 2.13627 Beta virt. eigenvalues -- 2.14210 2.14711 2.16319 2.17288 2.19048 Beta virt. eigenvalues -- 2.20477 2.20966 2.21558 2.22149 2.23395 Beta virt. eigenvalues -- 2.24404 2.25283 2.26467 2.28287 2.29814 Beta virt. eigenvalues -- 2.30529 2.31441 2.31847 2.32574 2.35041 Beta virt. eigenvalues -- 2.36154 2.37067 2.37801 2.39221 2.40431 Beta virt. eigenvalues -- 2.41874 2.43388 2.43885 2.45412 2.45819 Beta virt. eigenvalues -- 2.47330 2.48198 2.51720 2.52488 2.53722 Beta virt. eigenvalues -- 2.55818 2.58152 2.59416 2.59877 2.61609 Beta virt. eigenvalues -- 2.63589 2.65079 2.66017 2.66474 2.67146 Beta virt. eigenvalues -- 2.70451 2.73375 2.74025 2.76899 2.77407 Beta virt. eigenvalues -- 2.80705 2.82742 2.84596 2.85410 2.88545 Beta virt. eigenvalues -- 2.89784 2.92583 2.93740 2.96086 2.97558 Beta virt. eigenvalues -- 2.98324 3.00031 3.02437 3.02954 3.06822 Beta virt. eigenvalues -- 3.09893 3.10813 3.14556 3.17840 3.18772 Beta virt. eigenvalues -- 3.21574 3.22618 3.25539 3.25700 3.28928 Beta virt. eigenvalues -- 3.30761 3.31370 3.32738 3.34840 3.36080 Beta virt. eigenvalues -- 3.36357 3.37871 3.40288 3.40702 3.42174 Beta virt. eigenvalues -- 3.42549 3.43529 3.44833 3.46299 3.46948 Beta virt. eigenvalues -- 3.47828 3.49178 3.51426 3.51735 3.52219 Beta virt. eigenvalues -- 3.54239 3.54607 3.56655 3.56984 3.57867 Beta virt. eigenvalues -- 3.58740 3.59618 3.60344 3.61271 3.62302 Beta virt. eigenvalues -- 3.63010 3.64360 3.64702 3.65725 3.66777 Beta virt. eigenvalues -- 3.69042 3.69577 3.70086 3.71368 3.72409 Beta virt. eigenvalues -- 3.73578 3.74550 3.75569 3.76092 3.77826 Beta virt. eigenvalues -- 3.78539 3.80069 3.80536 3.82098 3.82831 Beta virt. eigenvalues -- 3.84461 3.85246 3.86097 3.87867 3.90411 Beta virt. eigenvalues -- 3.90596 3.91471 3.92054 3.93210 3.95394 Beta virt. eigenvalues -- 3.95893 3.97731 3.99021 4.00339 4.00800 Beta virt. eigenvalues -- 4.01684 4.02278 4.03619 4.04994 4.05738 Beta virt. eigenvalues -- 4.07465 4.08245 4.08542 4.11255 4.11681 Beta virt. eigenvalues -- 4.12887 4.13363 4.15655 4.16500 4.17451 Beta virt. eigenvalues -- 4.19011 4.19414 4.22124 4.23488 4.24055 Beta virt. eigenvalues -- 4.25051 4.26389 4.27980 4.29116 4.30755 Beta virt. eigenvalues -- 4.32855 4.33998 4.35831 4.37268 4.38950 Beta virt. eigenvalues -- 4.40330 4.42015 4.42927 4.43775 4.45363 Beta virt. eigenvalues -- 4.46793 4.48311 4.49498 4.50801 4.52019 Beta virt. eigenvalues -- 4.54737 4.55816 4.57644 4.58117 4.59590 Beta virt. eigenvalues -- 4.60157 4.62089 4.62590 4.63255 4.63717 Beta virt. eigenvalues -- 4.65284 4.66639 4.68103 4.69223 4.71471 Beta virt. eigenvalues -- 4.73239 4.73866 4.74728 4.77343 4.78521 Beta virt. eigenvalues -- 4.79956 4.81047 4.82917 4.83779 4.85448 Beta virt. eigenvalues -- 4.86358 4.88038 4.90093 4.91727 4.92153 Beta virt. eigenvalues -- 4.94632 4.96576 4.98686 5.00169 5.00452 Beta virt. eigenvalues -- 5.01203 5.02214 5.03848 5.05495 5.08222 Beta virt. eigenvalues -- 5.08433 5.09611 5.09746 5.10323 5.12686 Beta virt. eigenvalues -- 5.13933 5.15439 5.16830 5.17897 5.19874 Beta virt. eigenvalues -- 5.20558 5.22443 5.24674 5.25350 5.25510 Beta virt. eigenvalues -- 5.26858 5.28281 5.30891 5.31270 5.33232 Beta virt. eigenvalues -- 5.35827 5.37764 5.39911 5.40445 5.42337 Beta virt. eigenvalues -- 5.44118 5.46021 5.48329 5.50521 5.52462 Beta virt. eigenvalues -- 5.55019 5.56154 5.56497 5.57761 5.58908 Beta virt. eigenvalues -- 5.63364 5.64966 5.67027 5.72060 5.77549 Beta virt. eigenvalues -- 5.78882 5.81468 5.83635 5.85151 5.87570 Beta virt. eigenvalues -- 5.87995 5.90614 5.91917 5.93175 5.96163 Beta virt. eigenvalues -- 5.96717 5.99674 6.00130 6.04566 6.06810 Beta virt. eigenvalues -- 6.09312 6.10478 6.13266 6.30328 6.34756 Beta virt. eigenvalues -- 6.35970 6.38367 6.42556 6.44097 6.47464 Beta virt. eigenvalues -- 6.52044 6.54319 6.55313 6.57307 6.59445 Beta virt. eigenvalues -- 6.62408 6.64856 6.66054 6.67306 6.68725 Beta virt. eigenvalues -- 6.70980 6.73729 6.74148 6.77734 6.82110 Beta virt. eigenvalues -- 6.89166 6.92700 6.94680 6.97934 7.02519 Beta virt. eigenvalues -- 7.05908 7.10132 7.14702 7.17509 7.20497 Beta virt. eigenvalues -- 7.21109 7.24603 7.29839 7.34432 7.43642 Beta virt. eigenvalues -- 7.48480 7.52677 7.65951 7.82891 7.90360 Beta virt. eigenvalues -- 7.97067 8.29785 8.40448 13.75053 15.57277 Beta virt. eigenvalues -- 16.08747 17.26692 17.40441 17.85705 17.99623 Beta virt. eigenvalues -- 18.32107 19.50810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406158 0.434565 -0.007932 -0.004113 -0.058228 0.009858 2 C 0.434565 7.298662 0.512143 0.430628 -0.852240 -0.037548 3 H -0.007932 0.512143 0.423762 -0.002148 -0.092631 -0.061430 4 H -0.004113 0.430628 -0.002148 0.373549 -0.059435 0.005469 5 C -0.058228 -0.852240 -0.092631 -0.059435 7.437316 -0.773980 6 C 0.009858 -0.037548 -0.061430 0.005469 -0.773980 7.013104 7 H -0.009033 -0.141868 -0.041973 -0.000777 -0.269523 0.553773 8 H -0.002996 -0.014297 0.005840 -0.011231 -0.023037 0.158243 9 C 0.001888 -0.013633 0.005075 0.000722 0.163595 -0.214500 10 H -0.000604 0.008962 0.001664 -0.000006 0.013190 -0.087475 11 C 0.000231 -0.007694 -0.001657 0.000936 -0.058014 0.080556 12 H 0.000089 0.000062 0.000248 0.000005 0.009487 -0.002605 13 H 0.000018 0.000248 -0.000146 0.000151 -0.005666 0.000444 14 H 0.000057 -0.000669 -0.000118 0.000016 0.000875 -0.013919 15 C -0.042979 -0.143743 0.004545 -0.006606 -0.612662 -0.075127 16 H -0.009325 -0.038398 -0.006957 -0.000311 -0.175830 0.046758 17 H 0.000222 -0.032302 -0.003482 -0.001302 0.077846 -0.007126 18 H -0.001943 0.039454 0.003516 0.001316 -0.071225 -0.055859 19 O 0.012801 0.011251 0.037106 -0.004551 -0.503999 0.234913 20 O 0.000161 0.023215 -0.004270 -0.000425 -0.131055 0.068349 21 O -0.000564 0.003242 0.000542 -0.001342 -0.058069 0.029907 22 H 0.000100 -0.001953 -0.000047 -0.000032 0.033425 -0.027731 7 8 9 10 11 12 1 H -0.009033 -0.002996 0.001888 -0.000604 0.000231 0.000089 2 C -0.141868 -0.014297 -0.013633 0.008962 -0.007694 0.000062 3 H -0.041973 0.005840 0.005075 0.001664 -0.001657 0.000248 4 H -0.000777 -0.011231 0.000722 -0.000006 0.000936 0.000005 5 C -0.269523 -0.023037 0.163595 0.013190 -0.058014 0.009487 6 C 0.553773 0.158243 -0.214500 -0.087475 0.080556 -0.002605 7 H 0.632882 -0.055495 -0.066804 -0.012846 -0.012034 -0.006388 8 H -0.055495 0.527675 0.006177 0.026133 -0.055214 -0.001950 9 C -0.066804 0.006177 5.505283 0.441290 -0.273581 -0.018603 10 H -0.012846 0.026133 0.441290 0.474108 -0.130373 -0.008230 11 C -0.012034 -0.055214 -0.273581 -0.130373 6.439327 0.426279 12 H -0.006388 -0.001950 -0.018603 -0.008230 0.426279 0.340106 13 H 0.002636 -0.004359 -0.025119 -0.009813 0.413150 0.004584 14 H -0.008770 -0.006669 -0.039681 -0.013654 0.429347 0.004858 15 C 0.039022 0.051196 -0.044780 0.004096 0.002158 -0.000416 16 H 0.008159 0.003574 -0.009057 0.000334 0.000480 -0.000224 17 H 0.006799 -0.011735 0.004559 -0.004194 0.000375 0.000087 18 H -0.005199 0.003341 0.002263 0.004155 -0.002431 0.000083 19 O 0.032232 0.003467 -0.001940 0.005736 -0.001336 -0.002291 20 O -0.003141 -0.001727 0.004083 -0.026151 -0.000958 0.000178 21 O 0.020197 -0.005841 -0.117198 -0.040078 0.024595 0.002958 22 H -0.003390 -0.005059 0.009269 0.014364 0.022450 -0.002441 13 14 15 16 17 18 1 H 0.000018 0.000057 -0.042979 -0.009325 0.000222 -0.001943 2 C 0.000248 -0.000669 -0.143743 -0.038398 -0.032302 0.039454 3 H -0.000146 -0.000118 0.004545 -0.006957 -0.003482 0.003516 4 H 0.000151 0.000016 -0.006606 -0.000311 -0.001302 0.001316 5 C -0.005666 0.000875 -0.612662 -0.175830 0.077846 -0.071225 6 C 0.000444 -0.013919 -0.075127 0.046758 -0.007126 -0.055859 7 H 0.002636 -0.008770 0.039022 0.008159 0.006799 -0.005199 8 H -0.004359 -0.006669 0.051196 0.003574 -0.011735 0.003341 9 C -0.025119 -0.039681 -0.044780 -0.009057 0.004559 0.002263 10 H -0.009813 -0.013654 0.004096 0.000334 -0.004194 0.004155 11 C 0.413150 0.429347 0.002158 0.000480 0.000375 -0.002431 12 H 0.004584 0.004858 -0.000416 -0.000224 0.000087 0.000083 13 H 0.347398 -0.008392 0.000492 0.000083 -0.000082 0.000131 14 H -0.008392 0.394651 0.001552 0.000022 -0.000071 -0.000150 15 C 0.000492 0.001552 6.796394 0.531117 0.314760 0.401292 16 H 0.000083 0.000022 0.531117 0.436398 0.002447 -0.007202 17 H -0.000082 -0.000071 0.314760 0.002447 0.358226 -0.014402 18 H 0.000131 -0.000150 0.401292 -0.007202 -0.014402 0.371797 19 O 0.000655 -0.000411 0.090527 0.002147 -0.009037 0.000866 20 O 0.000588 0.000286 -0.013243 0.008711 -0.005424 -0.003021 21 O -0.001933 0.003129 0.011726 0.004221 0.005542 -0.006972 22 H 0.001446 0.008242 -0.011815 -0.000799 0.000261 0.000234 19 20 21 22 1 H 0.012801 0.000161 -0.000564 0.000100 2 C 0.011251 0.023215 0.003242 -0.001953 3 H 0.037106 -0.004270 0.000542 -0.000047 4 H -0.004551 -0.000425 -0.001342 -0.000032 5 C -0.503999 -0.131055 -0.058069 0.033425 6 C 0.234913 0.068349 0.029907 -0.027731 7 H 0.032232 -0.003141 0.020197 -0.003390 8 H 0.003467 -0.001727 -0.005841 -0.005059 9 C -0.001940 0.004083 -0.117198 0.009269 10 H 0.005736 -0.026151 -0.040078 0.014364 11 C -0.001336 -0.000958 0.024595 0.022450 12 H -0.002291 0.000178 0.002958 -0.002441 13 H 0.000655 0.000588 -0.001933 0.001446 14 H -0.000411 0.000286 0.003129 0.008242 15 C 0.090527 -0.013243 0.011726 -0.011815 16 H 0.002147 0.008711 0.004221 -0.000799 17 H -0.009037 -0.005424 0.005542 0.000261 18 H 0.000866 -0.003021 -0.006972 0.000234 19 O 8.679624 -0.256305 0.004056 -0.001173 20 O -0.256305 8.749419 -0.000620 -0.002407 21 O 0.004056 -0.000620 8.583380 0.149583 22 H -0.001173 -0.002407 0.149583 0.763751 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006706 0.013545 -0.003531 -0.000285 -0.018531 0.001833 2 C 0.013545 0.040615 -0.003381 -0.004695 -0.034308 0.006117 3 H -0.003531 -0.003381 0.000143 0.002417 0.000743 0.003913 4 H -0.000285 -0.004695 0.002417 -0.001683 0.007151 -0.007661 5 C -0.018531 -0.034308 0.000743 0.007151 -0.094499 0.093567 6 C 0.001833 0.006117 0.003913 -0.007661 0.093567 -0.070742 7 H -0.001564 -0.012272 0.001788 -0.000302 0.008132 -0.025838 8 H 0.000734 0.004540 -0.001042 0.001825 -0.023084 0.042868 9 C -0.001054 -0.007133 0.000313 0.000334 0.023037 -0.045312 10 H -0.000207 -0.001549 0.000081 0.000036 -0.002022 -0.007797 11 C 0.000147 0.000862 -0.000157 0.000056 -0.001491 0.006862 12 H 0.000003 0.000157 -0.000019 0.000042 -0.001222 0.001664 13 H 0.000023 0.000051 0.000005 -0.000031 0.001355 -0.000011 14 H -0.000024 0.000045 0.000036 0.000019 -0.000222 0.001121 15 C -0.000085 -0.002337 -0.000782 0.002755 0.014476 0.032464 16 H 0.000722 0.000105 0.000172 -0.000516 0.000331 -0.001211 17 H -0.001201 -0.003216 0.000182 -0.000428 -0.000612 -0.005565 18 H 0.000732 0.002462 -0.000170 0.000288 -0.002492 0.007125 19 O 0.005062 0.008776 -0.001145 0.000922 -0.010814 -0.038673 20 O -0.000441 0.000602 -0.000091 0.000038 0.041040 0.002780 21 O -0.000040 -0.000332 0.000026 0.000038 0.000240 -0.000130 22 H -0.000028 -0.000046 -0.000004 0.000029 -0.000492 0.000129 7 8 9 10 11 12 1 H -0.001564 0.000734 -0.001054 -0.000207 0.000147 0.000003 2 C -0.012272 0.004540 -0.007133 -0.001549 0.000862 0.000157 3 H 0.001788 -0.001042 0.000313 0.000081 -0.000157 -0.000019 4 H -0.000302 0.001825 0.000334 0.000036 0.000056 0.000042 5 C 0.008132 -0.023084 0.023037 -0.002022 -0.001491 -0.001222 6 C -0.025838 0.042868 -0.045312 -0.007797 0.006862 0.001664 7 H 0.017777 -0.001648 0.008539 0.004743 -0.002453 -0.000776 8 H -0.001648 -0.020237 0.006152 -0.002599 0.001386 -0.000102 9 C 0.008539 0.006152 0.013206 0.010229 -0.005656 0.000205 10 H 0.004743 -0.002599 0.010229 0.007230 -0.002353 -0.000789 11 C -0.002453 0.001386 -0.005656 -0.002353 0.003775 -0.000282 12 H -0.000776 -0.000102 0.000205 -0.000789 -0.000282 0.000258 13 H -0.000774 0.000999 -0.001870 -0.000142 0.000815 0.000339 14 H -0.000773 -0.000322 -0.001013 -0.000584 0.000850 0.000239 15 C 0.001126 -0.009048 0.000716 -0.002465 0.000088 -0.000147 16 H -0.000249 0.000136 -0.000057 -0.000196 0.000157 0.000015 17 H 0.000754 0.000886 0.001384 0.000790 -0.000281 -0.000016 18 H -0.001098 -0.000201 -0.001426 -0.001907 0.000337 0.000044 19 O 0.017150 -0.000462 0.005659 0.008277 -0.001048 -0.000344 20 O -0.009665 0.001948 -0.009739 -0.011181 0.001713 0.000803 21 O 0.000711 -0.001910 0.002653 0.000522 -0.000786 -0.000211 22 H 0.000175 0.000018 0.000716 -0.000152 -0.000246 -0.000049 13 14 15 16 17 18 1 H 0.000023 -0.000024 -0.000085 0.000722 -0.001201 0.000732 2 C 0.000051 0.000045 -0.002337 0.000105 -0.003216 0.002462 3 H 0.000005 0.000036 -0.000782 0.000172 0.000182 -0.000170 4 H -0.000031 0.000019 0.002755 -0.000516 -0.000428 0.000288 5 C 0.001355 -0.000222 0.014476 0.000331 -0.000612 -0.002492 6 C -0.000011 0.001121 0.032464 -0.001211 -0.005565 0.007125 7 H -0.000774 -0.000773 0.001126 -0.000249 0.000754 -0.001098 8 H 0.000999 -0.000322 -0.009048 0.000136 0.000886 -0.000201 9 C -0.001870 -0.001013 0.000716 -0.000057 0.001384 -0.001426 10 H -0.000142 -0.000584 -0.002465 -0.000196 0.000790 -0.001907 11 C 0.000815 0.000850 0.000088 0.000157 -0.000281 0.000337 12 H 0.000339 0.000239 -0.000147 0.000015 -0.000016 0.000044 13 H -0.001628 0.000308 0.000261 0.000022 -0.000053 0.000156 14 H 0.000308 0.000310 -0.000067 -0.000009 -0.000022 0.000054 15 C 0.000261 -0.000067 -0.029804 0.000487 0.008587 -0.004515 16 H 0.000022 -0.000009 0.000487 -0.000708 -0.000443 0.001027 17 H -0.000053 -0.000022 0.008587 -0.000443 -0.001942 -0.000411 18 H 0.000156 0.000054 -0.004515 0.001027 -0.000411 0.001865 19 O -0.000476 -0.000127 -0.009440 0.000203 -0.000078 0.001879 20 O 0.000366 0.000111 -0.007527 -0.001240 0.001445 -0.006352 21 O 0.000092 -0.000266 -0.000738 -0.000150 0.000526 -0.000796 22 H 0.000046 0.000002 -0.000012 -0.000002 0.000014 -0.000103 19 20 21 22 1 H 0.005062 -0.000441 -0.000040 -0.000028 2 C 0.008776 0.000602 -0.000332 -0.000046 3 H -0.001145 -0.000091 0.000026 -0.000004 4 H 0.000922 0.000038 0.000038 0.000029 5 C -0.010814 0.041040 0.000240 -0.000492 6 C -0.038673 0.002780 -0.000130 0.000129 7 H 0.017150 -0.009665 0.000711 0.000175 8 H -0.000462 0.001948 -0.001910 0.000018 9 C 0.005659 -0.009739 0.002653 0.000716 10 H 0.008277 -0.011181 0.000522 -0.000152 11 C -0.001048 0.001713 -0.000786 -0.000246 12 H -0.000344 0.000803 -0.000211 -0.000049 13 H -0.000476 0.000366 0.000092 0.000046 14 H -0.000127 0.000111 -0.000266 0.000002 15 C -0.009440 -0.007527 -0.000738 -0.000012 16 H 0.000203 -0.001240 -0.000150 -0.000002 17 H -0.000078 0.001445 0.000526 0.000014 18 H 0.001879 -0.006352 -0.000796 -0.000103 19 O 0.480384 -0.166369 0.000562 0.000122 20 O -0.166369 0.860345 -0.000787 0.000049 21 O 0.000562 -0.000787 0.000643 0.000218 22 H 0.000122 0.000049 0.000218 -0.000270 Mulliken charges and spin densities: 1 2 1 H 0.271569 0.002517 2 C -1.478087 0.008612 3 H 0.228350 -0.000507 4 H 0.279490 0.000348 5 C 2.009859 0.000282 6 C -0.844074 -0.002496 7 H 0.341541 0.003486 8 H 0.413964 0.000836 9 C 0.680692 -0.000115 10 H 0.339395 -0.002035 11 C -1.296590 0.002295 12 H 0.254125 -0.000188 13 H 0.283485 -0.000148 14 H 0.249470 -0.000334 15 C -1.297506 -0.006006 16 H 0.203649 -0.001406 17 H 0.318035 0.000298 18 H 0.339956 -0.003502 19 O -0.334338 0.300020 20 O -0.406244 0.697847 21 O -0.610462 0.000084 22 H 0.053722 0.000114 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.698678 0.010969 5 C 2.009859 0.000282 6 C -0.088569 0.001826 9 C 1.020087 -0.002150 11 C -0.509510 0.001624 15 C -0.435867 -0.010616 19 O -0.334338 0.300020 20 O -0.406244 0.697847 21 O -0.556740 0.000198 Electronic spatial extent (au): = 1375.5452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1817 Y= -1.7327 Z= -0.1966 Tot= 2.1065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7389 YY= -60.1098 ZZ= -55.5301 XY= -6.7396 XZ= 0.4809 YZ= 2.8870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0541 YY= -4.3169 ZZ= 0.2628 XY= -6.7396 XZ= 0.4809 YZ= 2.8870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2859 YYY= -2.9072 ZZZ= 3.0011 XYY= -4.2822 XXY= 6.3239 XXZ= 9.6906 XZZ= -3.0271 YZZ= 5.8989 YYZ= 2.3194 XYZ= -2.8345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1004.2404 YYYY= -386.6323 ZZZZ= -341.2014 XXXY= -9.7023 XXXZ= -36.3432 YYYX= -0.2365 YYYZ= -1.2286 ZZZX= -24.7188 ZZZY= 1.4452 XXYY= -245.8880 XXZZ= -221.5810 YYZZ= -122.6396 XXYZ= 13.8111 YYXZ= -0.8594 ZZXY= -5.0088 N-N= 5.054518011623D+02 E-N=-2.091086568239D+03 KE= 4.590018971047D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.12049 -0.04299 -0.04019 2 C(13) 0.00017 0.18793 0.06706 0.06269 3 H(1) -0.00011 -0.50834 -0.18139 -0.16956 4 H(1) -0.00024 -1.05720 -0.37724 -0.35265 5 C(13) -0.00871 -9.79105 -3.49369 -3.26594 6 C(13) 0.01029 11.57258 4.12938 3.86020 7 H(1) -0.00012 -0.51502 -0.18377 -0.17179 8 H(1) 0.00094 4.19508 1.49691 1.39933 9 C(13) 0.00148 1.66351 0.59358 0.55489 10 H(1) 0.00065 2.91142 1.03887 0.97115 11 C(13) 0.00135 1.52251 0.54327 0.50785 12 H(1) -0.00002 -0.09861 -0.03519 -0.03289 13 H(1) -0.00002 -0.07749 -0.02765 -0.02585 14 H(1) 0.00001 0.06636 0.02368 0.02213 15 C(13) 0.00086 0.96228 0.34336 0.32098 16 H(1) -0.00006 -0.28425 -0.10143 -0.09482 17 H(1) -0.00047 -2.11073 -0.75316 -0.70406 18 H(1) -0.00014 -0.62263 -0.22217 -0.20769 19 O(17) 0.04115 -24.94352 -8.90047 -8.32026 20 O(17) 0.03884 -23.54755 -8.40235 -7.85462 21 O(17) 0.00006 -0.03496 -0.01248 -0.01166 22 H(1) -0.00001 -0.06137 -0.02190 -0.02047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000383 0.004379 -0.004761 2 Atom -0.005222 0.010026 -0.004804 3 Atom -0.003449 0.005409 -0.001960 4 Atom -0.002196 0.004483 -0.002287 5 Atom -0.002948 0.009429 -0.006481 6 Atom 0.012840 0.000595 -0.013435 7 Atom -0.000806 0.001866 -0.001060 8 Atom -0.001253 0.004455 -0.003202 9 Atom 0.004385 0.002799 -0.007183 10 Atom 0.014788 -0.004471 -0.010317 11 Atom 0.003484 -0.001845 -0.001639 12 Atom 0.002251 -0.001396 -0.000855 13 Atom 0.002369 -0.001048 -0.001322 14 Atom 0.001256 -0.000100 -0.001155 15 Atom -0.011274 0.000422 0.010853 16 Atom -0.003489 0.000319 0.003170 17 Atom -0.003067 0.002696 0.000371 18 Atom -0.006181 -0.000630 0.006810 19 Atom 0.858384 -0.804292 -0.054092 20 Atom 1.599809 -1.500665 -0.099144 21 Atom 0.000982 0.000976 -0.001958 22 Atom 0.001687 -0.001043 -0.000645 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006579 0.000102 0.000016 2 Atom -0.003197 -0.000032 0.002899 3 Atom -0.002824 -0.001237 0.004952 4 Atom -0.001173 0.000093 -0.000165 5 Atom 0.003083 0.000179 -0.004372 6 Atom 0.017395 0.003184 0.002290 7 Atom 0.006216 0.004310 0.004940 8 Atom 0.003061 -0.000004 -0.000512 9 Atom 0.009514 -0.000667 0.000495 10 Atom 0.008626 -0.003069 -0.000422 11 Atom 0.001823 0.002042 0.000369 12 Atom 0.001346 0.001978 0.000603 13 Atom 0.000762 0.000207 0.000108 14 Atom 0.001528 0.000514 0.000342 15 Atom 0.000238 -0.000414 -0.007720 16 Atom -0.003533 0.003985 -0.006868 17 Atom 0.000702 -0.000479 -0.004067 18 Atom 0.002318 -0.004253 -0.009176 19 Atom 0.094186 1.158006 0.003684 20 Atom 0.142861 2.076102 0.074119 21 Atom 0.003725 -0.002763 -0.002260 22 Atom 0.001430 -0.001942 -0.000753 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.556 -0.912 -0.852 -0.2394 -0.1734 0.9553 1 H(1) Bbb -0.0045 -2.383 -0.850 -0.795 0.7668 0.5698 0.2956 Bcc 0.0093 4.939 1.762 1.647 -0.5956 0.8033 -0.0034 Baa -0.0062 -0.830 -0.296 -0.277 0.8209 0.2534 -0.5117 2 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 0.5389 -0.0476 0.8410 Bcc 0.0112 1.500 0.535 0.500 -0.1887 0.9662 0.1756 Baa -0.0045 -2.418 -0.863 -0.806 -0.4517 -0.4973 0.7407 3 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.8575 -0.0130 0.5142 Bcc 0.0087 4.631 1.652 1.545 -0.2461 0.8675 0.4324 Baa -0.0024 -1.294 -0.462 -0.432 0.8925 0.1413 -0.4283 4 H(1) Bbb -0.0023 -1.207 -0.431 -0.402 0.4185 0.0949 0.9033 Bcc 0.0047 2.501 0.892 0.834 -0.1683 0.9854 -0.0255 Baa -0.0078 -1.047 -0.374 -0.349 -0.2094 0.2755 0.9382 5 C(13) Bbb -0.0034 -0.451 -0.161 -0.150 0.9562 -0.1432 0.2555 Bcc 0.0112 1.498 0.535 0.500 0.2047 0.9506 -0.2334 Baa -0.0138 -1.856 -0.662 -0.619 -0.0737 -0.0690 0.9949 6 C(13) Bbb -0.0117 -1.573 -0.561 -0.525 -0.5791 0.8152 0.0136 Bcc 0.0256 3.429 1.224 1.144 0.8119 0.5751 0.1001 Baa -0.0059 -3.132 -1.118 -1.045 0.8181 -0.5500 -0.1681 7 H(1) Bbb -0.0047 -2.511 -0.896 -0.838 -0.1568 -0.4944 0.8550 Bcc 0.0106 5.643 2.014 1.882 0.5533 0.6731 0.4907 Baa -0.0033 -1.752 -0.625 -0.584 -0.2327 0.1555 0.9600 8 H(1) Bbb -0.0025 -1.348 -0.481 -0.450 0.8878 -0.3692 0.2749 Bcc 0.0058 3.100 1.106 1.034 0.3972 0.9163 -0.0522 Baa -0.0076 -1.019 -0.363 -0.340 0.3072 -0.3239 0.8948 9 C(13) Bbb -0.0055 -0.745 -0.266 -0.248 -0.6032 0.6610 0.4463 Bcc 0.0131 1.763 0.629 0.588 0.7361 0.6768 -0.0077 Baa -0.0108 -5.760 -2.055 -1.921 0.1748 -0.1738 0.9691 10 H(1) Bbb -0.0076 -4.060 -1.449 -1.354 -0.3236 0.9195 0.2232 Bcc 0.0184 9.820 3.504 3.275 0.9299 0.3526 -0.1045 Baa -0.0026 -0.349 -0.125 -0.116 -0.4075 0.6887 0.5997 11 C(13) Bbb -0.0021 -0.284 -0.101 -0.095 -0.0503 -0.6726 0.7383 Bcc 0.0047 0.633 0.226 0.211 0.9118 0.2706 0.3088 Baa -0.0019 -0.996 -0.355 -0.332 -0.4779 0.7177 0.5064 12 H(1) Bbb -0.0018 -0.948 -0.338 -0.316 -0.1576 -0.6372 0.7544 Bcc 0.0036 1.944 0.694 0.649 0.8641 0.2808 0.4176 Baa -0.0014 -0.726 -0.259 -0.242 0.0278 -0.3862 0.9220 13 H(1) Bbb -0.0012 -0.632 -0.225 -0.211 -0.2149 0.8985 0.3828 Bcc 0.0025 1.358 0.484 0.453 0.9762 0.2088 0.0581 Baa -0.0013 -0.674 -0.241 -0.225 -0.1240 -0.1266 0.9842 14 H(1) Bbb -0.0011 -0.583 -0.208 -0.195 -0.5506 0.8339 0.0379 Bcc 0.0024 1.258 0.449 0.420 0.8255 0.5372 0.1731 Baa -0.0113 -1.514 -0.540 -0.505 0.9998 -0.0104 0.0151 15 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.0021 0.8831 0.4692 Bcc 0.0150 2.008 0.716 0.670 -0.0182 -0.4691 0.8830 Baa -0.0056 -2.993 -1.068 -0.998 0.7965 0.5956 0.1043 16 H(1) Bbb -0.0051 -2.742 -0.978 -0.915 -0.4929 0.5397 0.6825 Bcc 0.0107 5.735 2.046 1.913 0.3501 -0.5950 0.7234 Baa -0.0032 -1.681 -0.600 -0.561 0.9916 -0.1286 -0.0137 17 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 0.0880 0.5927 0.8006 Bcc 0.0058 3.118 1.113 1.040 0.0948 0.7951 -0.5991 Baa -0.0076 -4.044 -1.443 -1.349 0.8440 0.3029 0.4426 18 H(1) Bbb -0.0066 -3.499 -1.249 -1.167 -0.4840 0.7857 0.3853 Bcc 0.0141 7.543 2.692 2.516 -0.2310 -0.5394 0.8097 Baa -0.8777 63.510 22.662 21.185 -0.4750 0.5760 0.6653 19 O(17) Bbb -0.7717 55.839 19.925 18.626 0.3020 0.8168 -0.4916 Bcc 1.6494 -119.349 -42.587 -39.810 0.8265 0.0326 0.5619 Baa -1.5189 109.906 39.217 36.661 -0.3419 0.8211 0.4571 20 O(17) Bbb -1.4803 107.113 38.221 35.729 -0.4410 -0.5697 0.6935 Bcc 2.9992 -217.019 -77.438 -72.390 0.8298 0.0355 0.5569 Baa -0.0036 0.262 0.093 0.087 0.5076 0.0121 0.8615 21 O(17) Bbb -0.0026 0.190 0.068 0.063 -0.5538 0.7706 0.3155 Bcc 0.0062 -0.452 -0.161 -0.151 0.6600 0.6373 -0.3978 Baa -0.0018 -0.939 -0.335 -0.313 0.5621 -0.3186 0.7633 22 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 -0.1156 0.8835 0.4539 Bcc 0.0034 1.802 0.643 0.601 0.8190 0.3433 -0.4598 --------------------------------------------------------------------------------- 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 1 -0.003790321 -0.000542898 -0.000636403 2 6 -0.000865339 0.000128222 0.000705330 3 1 -0.000375230 0.000258720 0.003838069 4 1 0.000169760 0.003822413 -0.000825562 5 6 0.000730616 0.005171226 -0.002161241 6 6 0.000358603 0.000208421 0.000437990 7 1 0.000022143 -0.000004014 0.003583687 8 1 0.000782311 0.003442714 -0.000444109 9 6 -0.000787797 -0.002369334 0.004298423 10 1 -0.000522960 -0.003287654 -0.000330790 11 6 0.000619792 0.000107823 0.000243914 12 1 -0.000152402 -0.001566457 0.003823448 13 1 0.003592734 -0.001906541 -0.001023895 14 1 0.001520684 0.003470415 0.000633158 15 6 -0.000004828 -0.000478035 -0.001231245 16 1 -0.003544520 -0.000733646 -0.001398775 17 1 0.000648436 0.002981699 -0.002121541 18 1 0.001595052 -0.002034817 -0.002045992 19 8 -0.009182361 0.009015486 0.012694794 20 8 0.007130471 -0.018067930 -0.009412233 21 8 -0.006967799 0.008933030 -0.002806729 22 1 0.009022954 -0.006548846 -0.005820296 ------------------------------------------------------------------- Cartesian Forces: Max 0.018067930 RMS 0.004469986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021540707 RMS 0.003372620 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00298 0.00341 0.00353 0.00365 Eigenvalues --- 0.00451 0.01167 0.02976 0.03695 0.04402 Eigenvalues --- 0.04679 0.04933 0.05524 0.05532 0.05561 Eigenvalues --- 0.05583 0.05680 0.05755 0.05835 0.07207 Eigenvalues --- 0.07455 0.09248 0.12846 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16369 0.16411 Eigenvalues --- 0.16580 0.19612 0.22048 0.25000 0.28276 Eigenvalues --- 0.29228 0.29315 0.29395 0.30000 0.31820 Eigenvalues --- 0.33836 0.33884 0.33953 0.34008 0.34038 Eigenvalues --- 0.34048 0.34152 0.34181 0.34207 0.34254 Eigenvalues --- 0.34279 0.34876 0.39630 0.53396 0.61726 RFO step: Lambda=-3.12949628D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03393847 RMS(Int)= 0.00018047 Iteration 2 RMS(Cart)= 0.00029355 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06903 -0.00383 0.00000 -0.01109 -0.01109 2.05794 R2 2.07025 -0.00380 0.00000 -0.01102 -0.01102 2.05923 R3 2.06983 -0.00386 0.00000 -0.01119 -0.01119 2.05864 R4 2.89185 -0.00679 0.00000 -0.02285 -0.02285 2.86900 R5 2.91538 -0.00785 0.00000 -0.02745 -0.02745 2.88793 R6 2.87964 -0.00690 0.00000 -0.02276 -0.02276 2.85687 R7 2.84474 -0.00980 0.00000 -0.03050 -0.03050 2.81424 R8 2.07317 -0.00357 0.00000 -0.01040 -0.01040 2.06277 R9 2.07607 -0.00355 0.00000 -0.01038 -0.01038 2.06569 R10 2.89530 -0.00690 0.00000 -0.02337 -0.02337 2.87194 R11 2.07526 -0.00332 0.00000 -0.00972 -0.00972 2.06554 R12 2.89351 -0.00666 0.00000 -0.02247 -0.02247 2.87104 R13 2.72059 -0.00915 0.00000 -0.02290 -0.02290 2.69769 R14 2.07265 -0.00409 0.00000 -0.01191 -0.01191 2.06074 R15 2.07410 -0.00414 0.00000 -0.01207 -0.01207 2.06203 R16 2.07250 -0.00379 0.00000 -0.01103 -0.01103 2.06146 R17 2.07075 -0.00385 0.00000 -0.01117 -0.01117 2.05958 R18 2.06862 -0.00363 0.00000 -0.01050 -0.01050 2.05811 R19 2.05877 -0.00319 0.00000 -0.00907 -0.00907 2.04970 R20 2.49600 -0.02154 0.00000 -0.03472 -0.03472 2.46128 R21 1.83286 -0.01254 0.00000 -0.02336 -0.02336 1.80951 A1 1.89260 0.00073 0.00000 0.00511 0.00511 1.89771 A2 1.89118 0.00062 0.00000 0.00374 0.00373 1.89492 A3 1.93139 -0.00056 0.00000 -0.00314 -0.00314 1.92824 A4 1.89091 0.00064 0.00000 0.00336 0.00335 1.89426 A5 1.94094 -0.00069 0.00000 -0.00420 -0.00421 1.93673 A6 1.91560 -0.00067 0.00000 -0.00444 -0.00445 1.91115 A7 1.92015 -0.00002 0.00000 -0.00112 -0.00114 1.91901 A8 1.95147 0.00042 0.00000 0.00145 0.00143 1.95290 A9 1.77345 0.00012 0.00000 0.00566 0.00566 1.77911 A10 2.01825 -0.00075 0.00000 -0.00790 -0.00790 2.01035 A11 1.87120 0.00035 0.00000 0.00311 0.00311 1.87431 A12 1.91153 -0.00002 0.00000 0.00070 0.00069 1.91222 A13 1.86858 0.00066 0.00000 0.00301 0.00302 1.87160 A14 1.88175 0.00069 0.00000 0.00066 0.00062 1.88237 A15 2.06885 -0.00252 0.00000 -0.01283 -0.01284 2.05601 A16 1.86382 -0.00019 0.00000 0.00500 0.00499 1.86881 A17 1.89598 0.00091 0.00000 0.00541 0.00541 1.90140 A18 1.87545 0.00061 0.00000 0.00040 0.00036 1.87581 A19 1.91202 0.00000 0.00000 -0.00086 -0.00086 1.91117 A20 1.94241 -0.00073 0.00000 -0.00530 -0.00530 1.93711 A21 1.86366 0.00029 0.00000 -0.00009 -0.00009 1.86356 A22 1.90713 0.00040 0.00000 0.00349 0.00348 1.91061 A23 1.90625 0.00004 0.00000 0.00377 0.00377 1.91002 A24 1.93174 0.00001 0.00000 -0.00097 -0.00098 1.93076 A25 1.93604 -0.00053 0.00000 -0.00324 -0.00325 1.93279 A26 1.93240 -0.00069 0.00000 -0.00389 -0.00390 1.92850 A27 1.93247 -0.00062 0.00000 -0.00414 -0.00415 1.92832 A28 1.87748 0.00071 0.00000 0.00504 0.00504 1.88251 A29 1.89780 0.00053 0.00000 0.00258 0.00257 1.90037 A30 1.88591 0.00068 0.00000 0.00421 0.00420 1.89012 A31 1.91981 -0.00030 0.00000 -0.00135 -0.00135 1.91846 A32 1.90576 -0.00085 0.00000 -0.00533 -0.00535 1.90041 A33 1.95151 -0.00094 0.00000 -0.00616 -0.00618 1.94533 A34 1.89900 0.00067 0.00000 0.00493 0.00493 1.90393 A35 1.90609 0.00069 0.00000 0.00445 0.00445 1.91054 A36 1.88061 0.00079 0.00000 0.00385 0.00383 1.88444 A37 2.00124 -0.00343 0.00000 -0.01356 -0.01356 1.98769 A38 1.89729 -0.00167 0.00000 -0.01022 -0.01022 1.88707 D1 3.06069 0.00040 0.00000 0.00431 0.00431 3.06500 D2 -0.95487 -0.00028 0.00000 -0.00609 -0.00609 -0.96097 D3 1.08235 -0.00005 0.00000 -0.00153 -0.00153 1.08082 D4 0.95600 0.00031 0.00000 0.00276 0.00277 0.95877 D5 -3.05956 -0.00037 0.00000 -0.00763 -0.00763 -3.06720 D6 -1.02234 -0.00015 0.00000 -0.00307 -0.00307 -1.02541 D7 -1.13609 0.00039 0.00000 0.00415 0.00415 -1.13194 D8 1.13152 -0.00029 0.00000 -0.00624 -0.00625 1.12527 D9 -3.11444 -0.00006 0.00000 -0.00169 -0.00168 -3.11612 D10 -1.00934 -0.00044 0.00000 -0.03579 -0.03579 -1.04512 D11 0.99051 0.00000 0.00000 -0.02821 -0.02821 0.96230 D12 3.12392 -0.00041 0.00000 -0.03638 -0.03637 3.08755 D13 3.04264 -0.00038 0.00000 -0.03023 -0.03024 3.01240 D14 -1.24071 0.00006 0.00000 -0.02264 -0.02265 -1.26336 D15 0.89270 -0.00035 0.00000 -0.03081 -0.03082 0.86188 D16 0.90530 -0.00013 0.00000 -0.02820 -0.02820 0.87710 D17 2.90514 0.00032 0.00000 -0.02061 -0.02061 2.88452 D18 -1.24464 -0.00009 0.00000 -0.02878 -0.02878 -1.27341 D19 0.91458 0.00024 0.00000 0.00482 0.00482 0.91939 D20 -1.16817 0.00012 0.00000 0.00287 0.00287 -1.16530 D21 3.03552 0.00027 0.00000 0.00539 0.00538 3.04091 D22 3.13013 -0.00005 0.00000 -0.00225 -0.00225 3.12788 D23 1.04738 -0.00017 0.00000 -0.00420 -0.00419 1.04318 D24 -1.03211 -0.00001 0.00000 -0.00168 -0.00168 -1.03379 D25 -1.03728 -0.00012 0.00000 -0.00320 -0.00320 -1.04048 D26 -3.12003 -0.00024 0.00000 -0.00515 -0.00514 -3.12517 D27 1.08367 -0.00009 0.00000 -0.00263 -0.00263 1.08104 D28 -2.84523 -0.00016 0.00000 -0.00753 -0.00753 -2.85276 D29 1.42325 -0.00033 0.00000 -0.00995 -0.00996 1.41329 D30 -0.77913 0.00037 0.00000 -0.00267 -0.00267 -0.78180 D31 0.72099 0.00007 0.00000 -0.00263 -0.00264 0.71834 D32 2.83194 0.00010 0.00000 -0.00227 -0.00228 2.82966 D33 -1.34131 -0.00014 0.00000 -0.00660 -0.00661 -1.34792 D34 -1.41525 0.00027 0.00000 -0.00182 -0.00181 -1.41706 D35 0.69571 0.00030 0.00000 -0.00145 -0.00144 0.69426 D36 2.80564 0.00007 0.00000 -0.00579 -0.00578 2.79986 D37 2.85757 -0.00029 0.00000 -0.01061 -0.01061 2.84695 D38 -1.31467 -0.00026 0.00000 -0.01025 -0.01025 -1.32491 D39 0.79526 -0.00049 0.00000 -0.01458 -0.01458 0.78069 D40 -1.11966 0.00009 0.00000 -0.00127 -0.00127 -1.12093 D41 3.08042 -0.00001 0.00000 -0.00294 -0.00294 3.07748 D42 0.98906 -0.00001 0.00000 -0.00297 -0.00297 0.98609 D43 0.99417 -0.00012 0.00000 -0.00344 -0.00345 0.99072 D44 -1.08895 -0.00021 0.00000 -0.00511 -0.00511 -1.09406 D45 3.10288 -0.00022 0.00000 -0.00514 -0.00514 3.09774 D46 3.09403 0.00019 0.00000 0.00286 0.00286 3.09688 D47 1.01091 0.00009 0.00000 0.00119 0.00119 1.01211 D48 -1.08044 0.00009 0.00000 0.00116 0.00116 -1.07928 D49 3.06227 0.00026 0.00000 0.00017 0.00017 3.06244 D50 0.99619 0.00008 0.00000 -0.00076 -0.00076 0.99543 D51 -1.10419 -0.00045 0.00000 -0.00689 -0.00689 -1.11109 Item Value Threshold Converged? Maximum Force 0.021541 0.000450 NO RMS Force 0.003373 0.000300 NO Maximum Displacement 0.086619 0.001800 NO RMS Displacement 0.033896 0.001200 NO Predicted change in Energy=-1.591984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.072924 -1.024380 -0.363138 2 6 0 2.062366 -1.297190 -0.663646 3 1 0 2.004773 -1.282150 -1.751719 4 1 0 1.860041 -2.311020 -0.320168 5 6 0 1.050928 -0.343826 -0.052865 6 6 0 -0.350361 -0.669940 -0.568146 7 1 0 -0.329509 -0.559564 -1.653922 8 1 0 -0.548394 -1.723911 -0.356419 9 6 0 -1.514607 0.133710 -0.012842 10 1 0 -1.226448 1.184929 0.068608 11 6 0 -2.736239 0.011379 -0.907770 12 1 0 -2.542246 0.448258 -1.887915 13 1 0 -3.585504 0.537577 -0.468983 14 1 0 -3.011832 -1.036238 -1.036469 15 6 0 1.182305 -0.270484 1.451421 16 1 0 2.213911 -0.047951 1.723654 17 1 0 0.901260 -1.232729 1.877158 18 1 0 0.526797 0.485205 1.870614 19 8 0 1.453845 0.958365 -0.652671 20 8 0 0.963572 1.996502 -0.037620 21 8 0 -1.790274 -0.385442 1.288086 22 1 0 -2.474649 0.153910 1.685115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089017 0.000000 3 H 1.770748 1.089700 0.000000 4 H 1.768721 1.089387 1.768858 0.000000 5 C 2.155897 1.518211 2.162493 2.143820 0.000000 6 C 3.447686 2.494758 2.705975 2.764148 1.528227 7 H 3.668614 2.691803 2.445520 3.104936 2.124979 8 H 3.688270 2.663184 2.942903 2.479228 2.134153 9 C 4.744399 3.907142 4.173055 4.178445 2.609906 10 H 4.853045 4.184902 4.454307 4.679660 2.745594 11 C 5.925858 4.979815 4.986247 5.183107 3.898675 12 H 6.001979 5.074237 4.867057 5.426931 4.111655 13 H 6.839999 5.941608 6.017309 6.147407 4.737777 14 H 6.121910 5.094564 5.073301 5.086581 4.237090 15 C 2.726798 2.510407 3.458327 2.785972 1.511792 16 H 2.458865 2.698660 3.693941 3.069840 2.143849 17 H 3.127054 2.794282 3.793275 2.628729 2.130150 18 H 3.708269 3.457945 4.292931 3.794199 2.159115 19 O 2.576146 2.336225 2.555648 3.311259 1.489232 20 O 3.698791 3.528125 3.843409 4.408881 2.342007 21 O 5.175469 4.413998 4.944379 4.429349 3.142023 22 H 6.029865 5.311015 5.825746 5.374624 3.962071 6 7 8 9 10 6 C 0.000000 7 H 1.091571 0.000000 8 H 1.093115 1.757022 0.000000 9 C 1.519764 2.139680 2.121879 0.000000 10 H 2.147911 2.610529 3.016912 1.093038 0.000000 11 C 2.504386 2.583615 2.846381 1.519291 2.147092 12 H 2.792224 2.442675 3.322536 2.161223 2.470221 13 H 3.454574 3.634460 3.788276 2.158655 2.504639 14 H 2.727073 2.793443 2.646486 2.158304 3.056530 15 C 2.566570 3.465877 2.894142 3.095282 3.135680 16 H 3.494955 4.258961 3.842639 4.117070 4.011887 17 H 2.804068 3.799535 2.707697 3.357926 3.693652 18 H 2.837485 3.774541 3.316008 2.799694 2.609734 19 O 2.431806 2.546952 3.360258 3.146608 2.784877 20 O 3.019568 3.289068 4.028541 3.100319 2.337974 21 O 2.366408 3.289310 2.457267 1.427559 2.066662 22 H 3.204452 4.032349 3.377060 1.950679 2.287816 11 12 13 14 15 11 C 0.000000 12 H 1.090496 0.000000 13 H 1.091178 1.763443 0.000000 14 H 1.090879 1.774599 1.768625 0.000000 15 C 4.582599 5.053716 5.203165 4.936270 0.000000 16 H 5.606415 5.992553 6.227657 5.991943 1.089882 17 H 4.747107 5.372078 5.363712 4.882634 1.089107 18 H 4.311767 4.852519 4.731541 4.825745 1.084656 19 O 4.303331 4.213642 5.060221 4.905916 2.451736 20 O 4.287945 4.255751 4.796731 5.098926 2.721087 21 O 2.423654 3.368605 2.676211 2.705419 2.979282 22 H 2.609942 3.585771 2.453842 3.018615 3.688907 16 17 18 19 20 16 H 0.000000 17 H 1.774913 0.000000 18 H 1.775445 1.758284 0.000000 19 O 2.690221 3.392091 2.729517 0.000000 20 O 2.974091 3.754755 2.473085 1.302452 0.000000 21 O 4.041921 2.882578 2.542870 4.012064 3.874896 22 H 4.693062 3.654642 3.025367 4.641708 4.264308 21 22 21 O 0.000000 22 H 0.957550 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.072483 -0.989555 -0.429289 2 6 0 2.063423 -1.230981 -0.760149 3 1 0 2.013337 -1.116547 -1.842665 4 1 0 1.856541 -2.271358 -0.511994 5 6 0 1.049886 -0.334517 -0.071629 6 6 0 -0.348536 -0.608335 -0.623821 7 1 0 -0.319987 -0.399391 -1.694827 8 1 0 -0.550307 -1.676673 -0.510500 9 6 0 -1.514819 0.144530 -0.005225 10 1 0 -1.224944 1.183122 0.173748 11 6 0 -2.730538 0.107789 -0.915677 12 1 0 -2.528870 0.631749 -1.850544 13 1 0 -3.581653 0.594115 -0.436343 14 1 0 -3.007516 -0.922939 -1.141289 15 6 0 1.171087 -0.399128 1.433912 16 1 0 2.201280 -0.205246 1.732165 17 1 0 0.885034 -1.395422 1.768166 18 1 0 0.514359 0.316978 1.915968 19 8 0 1.459741 1.015849 -0.547382 20 8 0 0.967512 1.994888 0.156589 21 8 0 -1.800543 -0.490406 1.241026 22 1 0 -2.486455 0.012370 1.681074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390493 1.0961453 1.0404880 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7166372611 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7017674943 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.71D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998998 -0.044676 0.002501 0.000552 Ang= -5.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048807083 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 1 0.000153854 -0.000160617 -0.000148923 2 6 0.000345566 -0.001024825 0.000332199 3 1 0.000052380 -0.000120873 -0.000053057 4 1 0.000244243 0.000008230 -0.000132978 5 6 0.002019786 0.002087307 -0.002562996 6 6 0.000037043 -0.000136286 -0.000561018 7 1 -0.000037815 -0.000174189 0.000000618 8 1 -0.000171713 0.000070409 -0.000257294 9 6 -0.000577700 -0.001969764 0.001498664 10 1 -0.000021010 0.000125158 -0.000145445 11 6 -0.000619729 0.000683386 -0.000386569 12 1 -0.000174446 -0.000041782 -0.000007045 13 1 -0.000233293 -0.000070146 -0.000200080 14 1 0.000033014 -0.000013229 -0.000009388 15 6 0.000253841 -0.000389172 0.001011839 16 1 0.000001819 0.000047359 0.000191048 17 1 0.000050667 0.000248211 0.000133928 18 1 0.000577363 -0.000343596 0.000361535 19 8 -0.003225706 0.002099118 0.004421643 20 8 0.002520139 -0.001815597 -0.003222292 21 8 -0.001389289 0.001507880 -0.000918348 22 1 0.000160987 -0.000616980 0.000653958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421643 RMS 0.001146598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005327652 RMS 0.000911453 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.49D-03 DEPred=-1.59D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D-01 3.9611D-01 Trust test= 9.34D-01 RLast= 1.32D-01 DXMaxT set to 3.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00298 0.00339 0.00353 0.00365 Eigenvalues --- 0.00451 0.01167 0.03049 0.03720 0.04432 Eigenvalues --- 0.04729 0.04973 0.05565 0.05570 0.05609 Eigenvalues --- 0.05620 0.05724 0.05806 0.05881 0.07172 Eigenvalues --- 0.07371 0.09117 0.12747 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16164 0.16285 0.16398 Eigenvalues --- 0.16620 0.19567 0.22119 0.24534 0.28470 Eigenvalues --- 0.29228 0.29359 0.29805 0.30764 0.32924 Eigenvalues --- 0.33847 0.33902 0.33973 0.34018 0.34043 Eigenvalues --- 0.34108 0.34166 0.34194 0.34238 0.34267 Eigenvalues --- 0.34823 0.37121 0.39958 0.52588 0.57575 RFO step: Lambda=-4.65383671D-04 EMin= 2.28683452D-03 Quartic linear search produced a step of -0.05969. Iteration 1 RMS(Cart)= 0.05200751 RMS(Int)= 0.00091686 Iteration 2 RMS(Cart)= 0.00145642 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00006 0.00066 -0.00197 -0.00131 2.05663 R2 2.05923 0.00005 0.00066 -0.00200 -0.00134 2.05789 R3 2.05864 -0.00010 0.00067 -0.00242 -0.00176 2.05689 R4 2.86900 0.00134 0.00136 -0.00014 0.00123 2.87023 R5 2.88793 0.00300 0.00164 0.00461 0.00625 2.89418 R6 2.85687 0.00175 0.00136 0.00105 0.00241 2.85928 R7 2.81424 -0.00042 0.00182 -0.00715 -0.00533 2.80891 R8 2.06277 -0.00002 0.00062 -0.00206 -0.00144 2.06133 R9 2.06569 -0.00009 0.00062 -0.00224 -0.00162 2.06406 R10 2.87194 0.00212 0.00139 0.00228 0.00368 2.87562 R11 2.06554 0.00010 0.00058 -0.00159 -0.00101 2.06453 R12 2.87104 0.00111 0.00134 -0.00080 0.00055 2.87159 R13 2.69769 -0.00033 0.00137 -0.00520 -0.00383 2.69387 R14 2.06074 -0.00004 0.00071 -0.00242 -0.00171 2.05903 R15 2.06203 0.00007 0.00072 -0.00215 -0.00143 2.06060 R16 2.06146 0.00001 0.00066 -0.00211 -0.00145 2.06001 R17 2.05958 0.00006 0.00067 -0.00200 -0.00133 2.05825 R18 2.05811 -0.00018 0.00063 -0.00253 -0.00190 2.05621 R19 2.04970 -0.00045 0.00054 -0.00295 -0.00241 2.04729 R20 2.46128 -0.00392 0.00207 -0.01263 -0.01056 2.45072 R21 1.80951 -0.00019 0.00139 -0.00483 -0.00344 1.80607 A1 1.89771 -0.00019 -0.00030 -0.00021 -0.00051 1.89720 A2 1.89492 -0.00027 -0.00022 -0.00062 -0.00084 1.89408 A3 1.92824 0.00029 0.00019 0.00116 0.00135 1.92959 A4 1.89426 -0.00020 -0.00020 -0.00063 -0.00083 1.89343 A5 1.93673 0.00005 0.00025 -0.00062 -0.00037 1.93637 A6 1.91115 0.00029 0.00027 0.00087 0.00114 1.91229 A7 1.91901 -0.00050 0.00007 -0.00643 -0.00635 1.91266 A8 1.95290 -0.00071 -0.00009 -0.00760 -0.00767 1.94523 A9 1.77911 0.00023 -0.00034 0.00036 0.00005 1.77915 A10 2.01035 0.00094 0.00047 0.00469 0.00509 2.01544 A11 1.87431 -0.00003 -0.00019 0.00500 0.00479 1.87909 A12 1.91222 0.00002 -0.00004 0.00417 0.00409 1.91631 A13 1.87160 -0.00124 -0.00018 -0.00528 -0.00546 1.86615 A14 1.88237 -0.00060 -0.00004 0.00080 0.00075 1.88312 A15 2.05601 0.00334 0.00077 0.01335 0.01410 2.07011 A16 1.86881 0.00036 -0.00030 -0.00375 -0.00406 1.86474 A17 1.90140 -0.00081 -0.00032 -0.00223 -0.00255 1.89885 A18 1.87581 -0.00122 -0.00002 -0.00423 -0.00429 1.87152 A19 1.91117 -0.00023 0.00005 -0.00237 -0.00233 1.90883 A20 1.93711 -0.00005 0.00032 -0.00060 -0.00028 1.93682 A21 1.86356 0.00090 0.00001 0.00774 0.00774 1.87131 A22 1.91061 -0.00007 -0.00021 -0.00408 -0.00429 1.90632 A23 1.91002 0.00001 -0.00022 0.00144 0.00121 1.91123 A24 1.93076 -0.00055 0.00006 -0.00186 -0.00181 1.92895 A25 1.93279 0.00019 0.00019 0.00051 0.00070 1.93349 A26 1.92850 0.00043 0.00023 0.00203 0.00226 1.93075 A27 1.92832 -0.00016 0.00025 -0.00208 -0.00183 1.92650 A28 1.88251 -0.00025 -0.00030 0.00008 -0.00022 1.88229 A29 1.90037 -0.00007 -0.00015 -0.00045 -0.00060 1.89977 A30 1.89012 -0.00014 -0.00025 -0.00008 -0.00033 1.88978 A31 1.91846 0.00004 0.00008 -0.00038 -0.00030 1.91816 A32 1.90041 0.00017 0.00032 0.00006 0.00038 1.90079 A33 1.94533 0.00079 0.00037 0.00366 0.00403 1.94935 A34 1.90393 -0.00017 -0.00029 -0.00056 -0.00086 1.90308 A35 1.91054 -0.00046 -0.00027 -0.00204 -0.00231 1.90823 A36 1.88444 -0.00039 -0.00023 -0.00080 -0.00103 1.88341 A37 1.98769 0.00533 0.00081 0.01732 0.01813 2.00582 A38 1.88707 0.00161 0.00061 0.00744 0.00805 1.89512 D1 3.06500 -0.00018 -0.00026 -0.00453 -0.00481 3.06019 D2 -0.96097 0.00011 0.00036 -0.00957 -0.00918 -0.97015 D3 1.08082 -0.00006 0.00009 -0.00787 -0.00778 1.07305 D4 0.95877 -0.00017 -0.00017 -0.00464 -0.00482 0.95395 D5 -3.06720 0.00012 0.00046 -0.00967 -0.00920 -3.07639 D6 -1.02541 -0.00005 0.00018 -0.00797 -0.00779 -1.03320 D7 -1.13194 -0.00015 -0.00025 -0.00403 -0.00429 -1.13624 D8 1.12527 0.00014 0.00037 -0.00906 -0.00867 1.11660 D9 -3.11612 -0.00003 0.00010 -0.00736 -0.00726 -3.12338 D10 -1.04512 -0.00008 0.00214 -0.05348 -0.05135 -1.09648 D11 0.96230 -0.00058 0.00168 -0.06008 -0.05841 0.90389 D12 3.08755 -0.00035 0.00217 -0.05565 -0.05347 3.03408 D13 3.01240 0.00056 0.00180 -0.04127 -0.03945 2.97295 D14 -1.26336 0.00005 0.00135 -0.04786 -0.04651 -1.30987 D15 0.86188 0.00029 0.00184 -0.04344 -0.04157 0.82032 D16 0.87710 -0.00006 0.00168 -0.05355 -0.05189 0.82521 D17 2.88452 -0.00057 0.00123 -0.06015 -0.05894 2.82558 D18 -1.27341 -0.00033 0.00172 -0.05572 -0.05400 -1.32742 D19 0.91939 0.00009 -0.00029 -0.00271 -0.00299 0.91640 D20 -1.16530 0.00017 -0.00017 -0.00183 -0.00200 -1.16730 D21 3.04091 0.00006 -0.00032 -0.00311 -0.00343 3.03748 D22 3.12788 -0.00043 0.00013 -0.01440 -0.01427 3.11360 D23 1.04318 -0.00035 0.00025 -0.01352 -0.01328 1.02990 D24 -1.03379 -0.00046 0.00010 -0.01480 -0.01471 -1.04851 D25 -1.04048 0.00020 0.00019 -0.00139 -0.00119 -1.04167 D26 -3.12517 0.00028 0.00031 -0.00052 -0.00020 -3.12537 D27 1.08104 0.00017 0.00016 -0.00180 -0.00163 1.07940 D28 -2.85276 0.00011 0.00045 0.00897 0.00942 -2.84334 D29 1.41329 0.00058 0.00059 0.01406 0.01466 1.42795 D30 -0.78180 -0.00057 0.00016 0.00226 0.00242 -0.77938 D31 0.71834 -0.00010 0.00016 -0.04224 -0.04208 0.67626 D32 2.82966 -0.00036 0.00014 -0.04929 -0.04915 2.78052 D33 -1.34792 -0.00050 0.00039 -0.04706 -0.04666 -1.39458 D34 -1.41706 -0.00021 0.00011 -0.04311 -0.04300 -1.46006 D35 0.69426 -0.00047 0.00009 -0.05016 -0.05007 0.64419 D36 2.79986 -0.00061 0.00034 -0.04793 -0.04758 2.75228 D37 2.84695 0.00044 0.00063 -0.03530 -0.03467 2.81228 D38 -1.32491 0.00018 0.00061 -0.04234 -0.04174 -1.36665 D39 0.78069 0.00004 0.00087 -0.04012 -0.03925 0.74143 D40 -1.12093 0.00040 0.00008 0.00169 0.00176 -1.11917 D41 3.07748 0.00032 0.00018 -0.00005 0.00012 3.07760 D42 0.98609 0.00033 0.00018 0.00008 0.00026 0.98635 D43 0.99072 0.00004 0.00021 -0.00435 -0.00414 0.98658 D44 -1.09406 -0.00004 0.00031 -0.00609 -0.00579 -1.09984 D45 3.09774 -0.00003 0.00031 -0.00595 -0.00565 3.09209 D46 3.09688 -0.00033 -0.00017 -0.00638 -0.00654 3.09034 D47 1.01211 -0.00042 -0.00007 -0.00812 -0.00819 1.00392 D48 -1.07928 -0.00041 -0.00007 -0.00798 -0.00805 -1.08733 D49 3.06244 0.00002 -0.00001 -0.00060 -0.00061 3.06184 D50 0.99543 -0.00022 0.00005 -0.00292 -0.00289 0.99254 D51 -1.11109 0.00020 0.00041 0.00239 0.00280 -1.10829 Item Value Threshold Converged? Maximum Force 0.005328 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.219458 0.001800 NO RMS Displacement 0.051956 0.001200 NO Predicted change in Energy=-2.413480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.067933 -1.044819 -0.365150 2 6 0 2.052064 -1.314573 -0.647448 3 1 0 1.984571 -1.331830 -1.734206 4 1 0 1.843136 -2.314926 -0.272768 5 6 0 1.055689 -0.331900 -0.057090 6 6 0 -0.352043 -0.662578 -0.561607 7 1 0 -0.340580 -0.530078 -1.644276 8 1 0 -0.535152 -1.722992 -0.374483 9 6 0 -1.531845 0.107012 0.014066 10 1 0 -1.248656 1.152848 0.154036 11 6 0 -2.733505 0.033829 -0.913177 12 1 0 -2.519774 0.524241 -1.862401 13 1 0 -3.594465 0.531768 -0.466161 14 1 0 -3.001503 -1.005081 -1.106006 15 6 0 1.201601 -0.231346 1.445563 16 1 0 2.238756 -0.022248 1.704210 17 1 0 0.908489 -1.179144 1.892474 18 1 0 0.565895 0.542558 1.858675 19 8 0 1.472906 0.946648 -0.690073 20 8 0 1.021268 2.015844 -0.111537 21 8 0 -1.839692 -0.476003 1.277975 22 1 0 -2.532432 0.037778 1.689752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088324 0.000000 3 H 1.769283 1.088989 0.000000 4 H 1.766871 1.088458 1.766998 0.000000 5 C 2.156915 1.518859 2.162268 2.144524 0.000000 6 C 3.446874 2.492428 2.698639 2.762697 1.531533 7 H 3.676831 2.708108 2.461143 3.136134 2.123206 8 H 3.666364 2.633439 2.889785 2.452955 2.136972 9 C 4.756940 3.911893 4.182333 4.163959 2.625460 10 H 4.871575 4.198249 4.493645 4.665490 2.749374 11 C 5.926255 4.979003 4.979896 5.183862 3.901876 12 H 5.993845 5.075338 4.873454 5.442682 4.095859 13 H 6.847144 5.943495 6.017190 6.140731 4.747335 14 H 6.114613 5.083758 5.036103 5.087289 4.244314 15 C 2.724631 2.505466 3.454713 2.775884 1.513065 16 H 2.452639 2.689842 3.688132 3.053085 2.144227 17 H 3.126997 2.788782 3.786037 2.617602 2.130796 18 H 3.704776 3.455183 4.293573 3.786768 2.162113 19 O 2.572087 2.334601 2.558023 3.308939 1.486412 20 O 3.690639 3.527240 3.842907 4.411012 2.348627 21 O 5.206553 4.422241 4.942739 4.398826 3.191613 22 H 6.062898 5.320616 5.831178 5.341563 4.007833 6 7 8 9 10 6 C 0.000000 7 H 1.090807 0.000000 8 H 1.092255 1.753077 0.000000 9 C 1.521710 2.138947 2.119736 0.000000 10 H 2.147518 2.625027 3.009796 1.092502 0.000000 11 C 2.505982 2.564875 2.865200 1.519580 2.143810 12 H 2.792788 2.430648 3.347041 2.161299 2.465138 13 H 3.456714 3.619839 3.801545 2.159962 2.504636 14 H 2.726411 2.756060 2.670844 2.156666 3.052349 15 C 2.574587 3.466218 2.924702 3.104093 3.096416 16 H 3.500883 4.257138 3.861095 4.134093 3.993236 17 H 2.806830 3.806582 2.742072 3.337341 3.621275 18 H 2.855298 3.773978 3.366306 2.827153 2.563365 19 O 2.436504 2.525857 3.355424 3.198332 2.856910 20 O 3.043434 3.268889 4.058383 3.190266 2.442917 21 O 2.373178 3.284785 2.446921 1.425532 2.065362 22 H 3.211419 4.030188 3.369051 1.952918 2.291262 11 12 13 14 15 11 C 0.000000 12 H 1.089593 0.000000 13 H 1.090421 1.761961 0.000000 14 H 1.090110 1.772857 1.767176 0.000000 15 C 4.595544 5.036086 5.219126 4.977474 0.000000 16 H 5.619363 5.971848 6.248512 6.026905 1.089179 17 H 4.754693 5.362238 5.363485 4.930438 1.088102 18 H 4.339125 4.834056 4.765875 4.889872 1.083380 19 O 4.310093 4.182615 5.089254 4.899242 2.454021 20 O 4.320802 4.222485 4.861401 5.128122 2.739880 21 O 2.420739 3.365258 2.671486 2.704273 3.055717 22 H 2.610686 3.585331 2.453548 3.020570 3.751674 16 17 18 19 20 16 H 0.000000 17 H 1.772981 0.000000 18 H 1.772380 1.755783 0.000000 19 O 2.694045 3.392213 2.735338 0.000000 20 O 2.988818 3.773159 2.501933 1.296866 0.000000 21 O 4.125689 2.902502 2.676103 4.107366 4.040438 22 H 4.771587 3.655398 3.143718 4.746824 4.448164 21 22 21 O 0.000000 22 H 0.955730 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.047179 -0.966080 -0.604115 2 6 0 2.030222 -1.119232 -0.960194 3 1 0 1.978964 -0.825182 -2.007478 4 1 0 1.794352 -2.179333 -0.887445 5 6 0 1.046103 -0.320563 -0.123192 6 6 0 -0.360489 -0.459241 -0.712990 7 1 0 -0.329693 -0.024775 -1.713066 8 1 0 -0.568966 -1.524231 -0.836904 9 6 0 -1.532284 0.143917 0.047733 10 1 0 -1.229062 1.099479 0.481918 11 6 0 -2.720944 0.367094 -0.872268 12 1 0 -2.482364 1.101653 -1.640848 13 1 0 -3.577827 0.738574 -0.309442 14 1 0 -3.008026 -0.567181 -1.355026 15 6 0 1.171182 -0.654942 1.347152 16 1 0 2.208487 -0.553728 1.663483 17 1 0 0.851174 -1.683122 1.503377 18 1 0 0.545868 -0.014906 1.957930 19 8 0 1.500054 1.074438 -0.362616 20 8 0 1.062508 1.945910 0.492340 21 8 0 -1.871720 -0.766518 1.090821 22 1 0 -2.559565 -0.374000 1.625815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2252695 1.0836298 1.0181670 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9210968684 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9062229894 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995387 -0.095405 0.001587 0.009975 Ang= -11.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048865206 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000531329 0.000134272 -0.000033290 2 6 0.000276415 -0.000400202 -0.000183274 3 1 0.000056602 -0.000110664 -0.000579996 4 1 -0.000028956 -0.000393433 0.000173988 5 6 0.000287591 0.000257702 -0.000582989 6 6 -0.000018449 0.000049175 0.000142219 7 1 0.000090854 -0.000096111 -0.000481471 8 1 -0.000036405 -0.000401596 0.000038048 9 6 -0.000013096 -0.000018147 0.000632823 10 1 0.000461551 0.001035643 0.000159050 11 6 -0.000144607 0.000349008 -0.000391995 12 1 0.000009868 0.000228712 -0.000487401 13 1 -0.000462937 0.000178722 0.000185998 14 1 -0.000179985 -0.000537503 -0.000135829 15 6 -0.000585013 -0.000487620 -0.000241718 16 1 0.000270077 0.000368505 0.000319954 17 1 -0.000168306 -0.000378445 0.000208371 18 1 -0.000653480 0.001000625 0.000481169 19 8 0.000151831 -0.000664155 -0.000073054 20 8 -0.001041560 -0.000042317 0.000521526 21 8 0.002222306 -0.000823061 -0.000481472 22 1 -0.001025631 0.000750890 0.000809341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222306 RMS 0.000518223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003742680 RMS 0.000689785 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.81D-05 DEPred=-2.41D-04 R= 2.41D-01 Trust test= 2.41D-01 RLast= 2.09D-01 DXMaxT set to 3.96D-01 ITU= 0 1 0 Eigenvalues --- 0.00219 0.00296 0.00353 0.00362 0.00406 Eigenvalues --- 0.00454 0.01167 0.02980 0.03871 0.04417 Eigenvalues --- 0.04733 0.04945 0.05562 0.05566 0.05585 Eigenvalues --- 0.05608 0.05713 0.05867 0.06242 0.07300 Eigenvalues --- 0.07413 0.09263 0.12820 0.15690 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16094 0.16349 0.16418 Eigenvalues --- 0.17050 0.19682 0.22749 0.27031 0.28772 Eigenvalues --- 0.29167 0.29373 0.29808 0.30780 0.33784 Eigenvalues --- 0.33874 0.33971 0.34018 0.34042 0.34106 Eigenvalues --- 0.34161 0.34191 0.34236 0.34264 0.34559 Eigenvalues --- 0.36411 0.38581 0.40395 0.51935 0.55624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.51653049D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60203 0.39797 Iteration 1 RMS(Cart)= 0.02050901 RMS(Int)= 0.00060454 Iteration 2 RMS(Cart)= 0.00062643 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05663 0.00052 0.00052 0.00010 0.00062 2.05725 R2 2.05789 0.00058 0.00053 0.00017 0.00070 2.05860 R3 2.05689 0.00043 0.00070 -0.00034 0.00036 2.05724 R4 2.87023 0.00129 -0.00049 0.00341 0.00292 2.87315 R5 2.89418 -0.00098 -0.00249 0.00214 -0.00034 2.89383 R6 2.85928 0.00069 -0.00096 0.00296 0.00201 2.86129 R7 2.80891 -0.00105 0.00212 -0.00511 -0.00299 2.80592 R8 2.06133 0.00047 0.00057 -0.00008 0.00050 2.06182 R9 2.06406 0.00040 0.00065 -0.00030 0.00035 2.06441 R10 2.87562 0.00002 -0.00146 0.00252 0.00105 2.87667 R11 2.06453 0.00113 0.00040 0.00132 0.00172 2.06625 R12 2.87159 0.00111 -0.00022 0.00264 0.00242 2.87401 R13 2.69387 0.00006 0.00152 -0.00223 -0.00070 2.69316 R14 2.05903 0.00053 0.00068 -0.00013 0.00055 2.05958 R15 2.06060 0.00052 0.00057 0.00004 0.00061 2.06120 R16 2.06001 0.00058 0.00058 0.00011 0.00069 2.06070 R17 2.05825 0.00040 0.00053 -0.00011 0.00042 2.05867 R18 2.05621 0.00046 0.00076 -0.00038 0.00037 2.05659 R19 2.04729 0.00128 0.00096 0.00062 0.00158 2.04887 R20 2.45072 0.00056 0.00420 -0.00602 -0.00182 2.44891 R21 1.80607 0.00150 0.00137 -0.00046 0.00090 1.80697 A1 1.89720 -0.00016 0.00020 -0.00106 -0.00085 1.89634 A2 1.89408 -0.00004 0.00033 -0.00062 -0.00028 1.89380 A3 1.92959 0.00010 -0.00054 0.00119 0.00066 1.93025 A4 1.89343 -0.00007 0.00033 -0.00074 -0.00041 1.89302 A5 1.93637 0.00016 0.00015 0.00034 0.00048 1.93685 A6 1.91229 0.00000 -0.00045 0.00081 0.00036 1.91265 A7 1.91266 0.00093 0.00253 0.00165 0.00418 1.91684 A8 1.94523 0.00050 0.00305 0.00002 0.00308 1.94831 A9 1.77915 0.00013 -0.00002 0.00431 0.00429 1.78345 A10 2.01544 -0.00126 -0.00203 -0.00338 -0.00540 2.01005 A11 1.87909 -0.00032 -0.00190 -0.00199 -0.00391 1.87518 A12 1.91631 0.00017 -0.00163 0.00026 -0.00138 1.91493 A13 1.86615 0.00126 0.00217 0.00029 0.00246 1.86861 A14 1.88312 0.00093 -0.00030 0.00115 0.00085 1.88397 A15 2.07011 -0.00374 -0.00561 -0.00139 -0.00700 2.06311 A16 1.86474 -0.00056 0.00162 -0.00136 0.00026 1.86501 A17 1.89885 0.00114 0.00102 0.00194 0.00295 1.90180 A18 1.87152 0.00119 0.00171 -0.00070 0.00101 1.87253 A19 1.90883 -0.00001 0.00093 -0.00267 -0.00174 1.90710 A20 1.93682 0.00065 0.00011 0.00219 0.00231 1.93913 A21 1.87131 -0.00129 -0.00308 0.00027 -0.00282 1.86849 A22 1.90632 -0.00028 0.00171 -0.00189 -0.00018 1.90614 A23 1.91123 0.00001 -0.00048 -0.00071 -0.00119 1.91004 A24 1.92895 0.00091 0.00072 0.00277 0.00349 1.93244 A25 1.93349 0.00012 -0.00028 0.00098 0.00070 1.93419 A26 1.93075 0.00006 -0.00090 0.00165 0.00075 1.93151 A27 1.92650 0.00003 0.00073 -0.00109 -0.00036 1.92614 A28 1.88229 -0.00007 0.00009 -0.00032 -0.00023 1.88206 A29 1.89977 -0.00007 0.00024 -0.00064 -0.00040 1.89937 A30 1.88978 -0.00007 0.00013 -0.00063 -0.00050 1.88928 A31 1.91816 0.00035 0.00012 0.00112 0.00123 1.91940 A32 1.90079 0.00003 -0.00015 0.00068 0.00053 1.90132 A33 1.94935 -0.00011 -0.00160 0.00184 0.00024 1.94959 A34 1.90308 -0.00004 0.00034 0.00004 0.00038 1.90346 A35 1.90823 -0.00025 0.00092 -0.00299 -0.00207 1.90616 A36 1.88341 0.00001 0.00041 -0.00074 -0.00033 1.88309 A37 2.00582 -0.00213 -0.00722 0.00675 -0.00047 2.00535 A38 1.89512 0.00030 -0.00320 0.00625 0.00304 1.89816 D1 3.06019 0.00014 0.00191 -0.01083 -0.00891 3.05128 D2 -0.97015 -0.00041 0.00365 -0.01399 -0.01034 -0.98049 D3 1.07305 0.00008 0.00309 -0.01130 -0.00821 1.06484 D4 0.95395 0.00017 0.00192 -0.01052 -0.00860 0.94535 D5 -3.07639 -0.00038 0.00366 -0.01368 -0.01002 -3.08642 D6 -1.03320 0.00011 0.00310 -0.01099 -0.00790 -1.04109 D7 -1.13624 0.00016 0.00171 -0.01034 -0.00862 -1.14486 D8 1.11660 -0.00039 0.00345 -0.01349 -0.01005 1.10656 D9 -3.12338 0.00010 0.00289 -0.01081 -0.00792 -3.13130 D10 -1.09648 -0.00009 0.02044 -0.01880 0.00164 -1.09484 D11 0.90389 0.00033 0.02324 -0.01967 0.00358 0.90747 D12 3.03408 0.00001 0.02128 -0.02066 0.00062 3.03470 D13 2.97295 -0.00056 0.01570 -0.01754 -0.00184 2.97111 D14 -1.30987 -0.00014 0.01851 -0.01841 0.00010 -1.30977 D15 0.82032 -0.00047 0.01654 -0.01940 -0.00285 0.81746 D16 0.82521 0.00034 0.02065 -0.01401 0.00664 0.83185 D17 2.82558 0.00075 0.02346 -0.01488 0.00858 2.83416 D18 -1.32742 0.00043 0.02149 -0.01586 0.00562 -1.32180 D19 0.91640 0.00009 0.00119 0.00213 0.00332 0.91972 D20 -1.16730 -0.00009 0.00080 0.00099 0.00179 -1.16551 D21 3.03748 -0.00006 0.00137 0.00034 0.00170 3.03918 D22 3.11360 0.00076 0.00568 0.00162 0.00731 3.12091 D23 1.02990 0.00058 0.00529 0.00049 0.00577 1.03567 D24 -1.04851 0.00061 0.00586 -0.00017 0.00569 -1.04282 D25 -1.04167 -0.00044 0.00047 -0.00324 -0.00277 -1.04443 D26 -3.12537 -0.00062 0.00008 -0.00437 -0.00430 -3.12967 D27 1.07940 -0.00059 0.00065 -0.00503 -0.00438 1.07502 D28 -2.84334 -0.00032 -0.00375 -0.06988 -0.07363 -2.91697 D29 1.42795 -0.00129 -0.00583 -0.07291 -0.07874 1.34921 D30 -0.77938 0.00040 -0.00096 -0.06749 -0.06845 -0.84783 D31 0.67626 -0.00002 0.01675 -0.00666 0.01008 0.68635 D32 2.78052 0.00003 0.01956 -0.00937 0.01019 2.79071 D33 -1.39458 0.00071 0.01857 -0.00452 0.01404 -1.38054 D34 -1.46006 0.00009 0.01711 -0.00768 0.00944 -1.45062 D35 0.64419 0.00014 0.01993 -0.01039 0.00954 0.65373 D36 2.75228 0.00082 0.01894 -0.00554 0.01339 2.76567 D37 2.81228 -0.00045 0.01380 -0.00670 0.00710 2.81938 D38 -1.36665 -0.00039 0.01661 -0.00941 0.00721 -1.35944 D39 0.74143 0.00028 0.01562 -0.00456 0.01106 0.75249 D40 -1.11917 -0.00029 -0.00070 -0.00216 -0.00286 -1.12203 D41 3.07760 -0.00031 -0.00005 -0.00347 -0.00351 3.07409 D42 0.98635 -0.00028 -0.00010 -0.00304 -0.00313 0.98322 D43 0.98658 -0.00007 0.00165 -0.00533 -0.00368 0.98290 D44 -1.09984 -0.00009 0.00230 -0.00663 -0.00433 -1.10417 D45 3.09209 -0.00006 0.00225 -0.00620 -0.00395 3.08814 D46 3.09034 0.00033 0.00260 -0.00568 -0.00308 3.08726 D47 1.00392 0.00030 0.00326 -0.00699 -0.00373 1.00019 D48 -1.08733 0.00034 0.00320 -0.00656 -0.00336 -1.09068 D49 3.06184 -0.00047 0.00024 -0.00499 -0.00475 3.05708 D50 0.99254 0.00028 0.00115 -0.00158 -0.00043 0.99211 D51 -1.10829 0.00005 -0.00112 -0.00052 -0.00164 -1.10993 Item Value Threshold Converged? Maximum Force 0.003743 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.146807 0.001800 NO RMS Displacement 0.020462 0.001200 NO Predicted change in Energy=-1.184431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076720 -1.041407 -0.362810 2 6 0 2.062030 -1.316482 -0.645473 3 1 0 1.996369 -1.335953 -1.732680 4 1 0 1.858061 -2.317688 -0.269794 5 6 0 1.058839 -0.337142 -0.057143 6 6 0 -0.347033 -0.663279 -0.569192 7 1 0 -0.332893 -0.527850 -1.651733 8 1 0 -0.534743 -1.723592 -0.385005 9 6 0 -1.521864 0.111585 0.011025 10 1 0 -1.232963 1.157481 0.145889 11 6 0 -2.731742 0.041020 -0.907796 12 1 0 -2.524854 0.531012 -1.859084 13 1 0 -3.589073 0.540173 -0.454425 14 1 0 -3.003073 -0.997762 -1.098706 15 6 0 1.189620 -0.241061 1.448262 16 1 0 2.223023 -0.027771 1.719149 17 1 0 0.895370 -1.191290 1.889709 18 1 0 0.546887 0.529910 1.858162 19 8 0 1.472263 0.946333 -0.678831 20 8 0 0.943581 2.004340 -0.149222 21 8 0 -1.817876 -0.466050 1.279804 22 1 0 -2.503986 0.050482 1.700259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088650 0.000000 3 H 1.769311 1.089362 0.000000 4 H 1.767109 1.088646 1.767192 0.000000 5 C 2.158996 1.520405 2.164257 2.146285 0.000000 6 C 3.450747 2.497214 2.701430 2.772931 1.531351 7 H 3.681104 2.714804 2.466789 3.148580 2.125090 8 H 3.675396 2.641366 2.893617 2.468144 2.137579 9 C 4.755641 3.913396 4.184954 4.171825 2.620312 10 H 4.864900 4.195680 4.491639 4.669478 2.743625 11 C 5.933539 4.989176 4.993147 5.199696 3.903219 12 H 6.007409 5.091718 4.893157 5.463595 4.104088 13 H 6.851466 5.951356 6.029175 6.154082 4.746642 14 H 6.124323 5.095319 5.050813 5.104892 4.245045 15 C 2.735266 2.510250 3.459483 2.776852 1.514127 16 H 2.467957 2.697802 3.698356 3.054966 2.146217 17 H 3.139203 2.793550 3.788777 2.618970 2.132259 18 H 3.715078 3.460204 4.298440 3.788956 2.163855 19 O 2.573959 2.338648 2.567901 3.312097 1.484831 20 O 3.724577 3.539075 3.843600 4.419359 2.346124 21 O 5.194833 4.414024 4.937637 4.397992 3.174829 22 H 6.049195 5.312209 5.827561 5.340112 3.991547 6 7 8 9 10 6 C 0.000000 7 H 1.091071 0.000000 8 H 1.092440 1.753609 0.000000 9 C 1.522267 2.141797 2.121114 0.000000 10 H 2.147412 2.623339 3.011634 1.093412 0.000000 11 C 2.509487 2.575175 2.866002 1.520860 2.145477 12 H 2.798760 2.443128 3.349132 2.163149 2.466041 13 H 3.460101 3.630004 3.802418 2.161871 2.508525 14 H 2.728885 2.767041 2.669991 2.157807 3.054075 15 C 2.570932 3.465583 2.920993 3.089038 3.085613 16 H 3.499366 4.259769 3.861160 4.118409 3.977916 17 H 2.805095 3.806652 2.739142 3.327155 3.617656 18 H 2.848656 3.769912 3.358571 2.804754 2.548253 19 O 2.431606 2.525538 3.353045 3.183945 2.836018 20 O 2.993033 3.209191 4.017277 3.112333 2.354061 21 O 2.370879 3.286777 2.449374 1.425161 2.064882 22 H 3.211279 4.035339 3.372475 1.954944 2.292818 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.090741 1.762303 0.000000 14 H 1.090475 1.773138 1.767410 0.000000 15 C 4.583411 5.033086 5.202543 4.963700 0.000000 16 H 5.608500 5.971459 6.231168 6.016085 1.089401 17 H 4.743476 5.358890 5.348192 4.915886 1.088298 18 H 4.317285 4.822189 4.738600 4.866114 1.084214 19 O 4.306469 4.188368 5.082563 4.897391 2.452411 20 O 4.235334 4.138159 4.773037 5.048783 2.766644 21 O 2.424430 3.368466 2.675289 2.710114 3.020602 22 H 2.617998 3.591694 2.461681 3.030199 3.713655 16 17 18 19 20 16 H 0.000000 17 H 1.773565 0.000000 18 H 1.771938 1.756407 0.000000 19 O 2.694964 3.391112 2.732410 0.000000 20 O 3.042574 3.790991 2.522082 1.295905 0.000000 21 O 4.088274 2.873963 2.630312 4.081188 3.971219 22 H 4.727695 3.624019 3.092348 4.719447 4.373083 21 22 21 O 0.000000 22 H 0.956208 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076415 -0.888727 -0.630558 2 6 0 2.064726 -1.041422 -1.002485 3 1 0 2.016685 -0.694553 -2.034029 4 1 0 1.848230 -2.108213 -0.987055 5 6 0 1.058381 -0.304481 -0.133106 6 6 0 -0.341016 -0.423879 -0.743407 7 1 0 -0.308350 0.066434 -1.717554 8 1 0 -0.538512 -1.482348 -0.927970 9 6 0 -1.520157 0.125128 0.047488 10 1 0 -1.226784 1.061896 0.529097 11 6 0 -2.715312 0.380598 -0.857693 12 1 0 -2.489791 1.158714 -1.586746 13 1 0 -3.576703 0.708731 -0.274553 14 1 0 -2.990158 -0.530883 -1.389480 15 6 0 1.165201 -0.720119 1.318932 16 1 0 2.195396 -0.621897 1.659293 17 1 0 0.857692 -1.759893 1.412218 18 1 0 0.520831 -0.123815 1.955115 19 8 0 1.490125 1.108281 -0.282847 20 8 0 0.959678 1.933550 0.563870 21 8 0 -1.840530 -0.840957 1.045048 22 1 0 -2.530077 -0.487390 1.605272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2262795 1.0962086 1.0265023 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.8197559011 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.8048713492 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 -0.024933 0.002735 -0.008383 Ang= -3.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048944301 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000320078 0.000140856 0.000052662 2 6 -0.000093324 0.000519869 -0.000031311 3 1 -0.000026938 -0.000017577 -0.000312791 4 1 -0.000121712 -0.000152031 0.000237137 5 6 -0.000803882 0.000363148 -0.000494931 6 6 -0.000318142 -0.000403510 0.000214452 7 1 0.000028810 0.000017063 -0.000279648 8 1 -0.000075353 -0.000324480 0.000029716 9 6 -0.000404991 0.000980745 0.000201595 10 1 -0.000082287 -0.000073374 -0.000099979 11 6 0.000160841 -0.000243624 0.000009876 12 1 0.000124228 0.000148336 -0.000260938 13 1 -0.000192293 0.000128743 0.000193970 14 1 -0.000216695 -0.000354814 -0.000142913 15 6 0.000285355 -0.000099610 -0.000156871 16 1 0.000361857 0.000099461 0.000098126 17 1 -0.000142901 -0.000123063 0.000235504 18 1 -0.000501356 0.000562210 0.000052504 19 8 0.001910303 -0.001450511 -0.001112143 20 8 -0.000541272 0.000821969 0.001388393 21 8 0.000985221 -0.001158194 -0.000141134 22 1 -0.000655546 0.000618388 0.000318725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910303 RMS 0.000519994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001711026 RMS 0.000366255 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.91D-05 DEPred=-1.18D-04 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 6.6617D-01 4.1098D-01 Trust test= 6.68D-01 RLast= 1.37D-01 DXMaxT set to 4.11D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00171 0.00346 0.00355 0.00381 0.00449 Eigenvalues --- 0.00623 0.01164 0.02997 0.03862 0.04455 Eigenvalues --- 0.04731 0.04987 0.05546 0.05561 0.05574 Eigenvalues --- 0.05606 0.05709 0.05860 0.06400 0.07184 Eigenvalues --- 0.08092 0.09197 0.12713 0.15243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16024 0.16035 0.16427 0.16885 Eigenvalues --- 0.17803 0.19628 0.25373 0.27402 0.28332 Eigenvalues --- 0.29085 0.29413 0.29903 0.31155 0.33853 Eigenvalues --- 0.33957 0.34011 0.34034 0.34094 0.34155 Eigenvalues --- 0.34187 0.34225 0.34261 0.34324 0.34652 Eigenvalues --- 0.35369 0.38606 0.39898 0.53805 0.55786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.01368521D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55450 0.26940 0.17610 Iteration 1 RMS(Cart)= 0.02120451 RMS(Int)= 0.00013860 Iteration 2 RMS(Cart)= 0.00022064 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00035 -0.00004 0.00074 0.00070 2.05795 R2 2.05860 0.00031 -0.00008 0.00077 0.00069 2.05929 R3 2.05724 0.00025 0.00015 0.00023 0.00038 2.05762 R4 2.87315 -0.00024 -0.00152 0.00263 0.00112 2.87427 R5 2.89383 0.00072 -0.00095 0.00258 0.00163 2.89547 R6 2.86129 0.00025 -0.00132 0.00293 0.00162 2.86290 R7 2.80592 -0.00028 0.00227 -0.00473 -0.00246 2.80346 R8 2.06182 0.00028 0.00003 0.00050 0.00053 2.06236 R9 2.06441 0.00033 0.00013 0.00039 0.00053 2.06494 R10 2.87667 0.00028 -0.00112 0.00242 0.00130 2.87797 R11 2.06625 -0.00010 -0.00059 0.00119 0.00060 2.06685 R12 2.87401 0.00023 -0.00117 0.00281 0.00164 2.87565 R13 2.69316 0.00031 0.00099 -0.00131 -0.00032 2.69284 R14 2.05958 0.00032 0.00006 0.00053 0.00059 2.06017 R15 2.06120 0.00029 -0.00002 0.00062 0.00060 2.06181 R16 2.06070 0.00042 -0.00005 0.00088 0.00083 2.06153 R17 2.05867 0.00039 0.00005 0.00062 0.00066 2.05933 R18 2.05659 0.00024 0.00017 0.00020 0.00037 2.05695 R19 2.04887 0.00072 -0.00028 0.00190 0.00163 2.05049 R20 2.44891 0.00146 0.00267 -0.00334 -0.00067 2.44824 R21 1.80697 0.00095 0.00020 0.00083 0.00103 1.80800 A1 1.89634 -0.00001 0.00047 -0.00084 -0.00037 1.89597 A2 1.89380 0.00009 0.00027 -0.00033 -0.00006 1.89374 A3 1.93025 0.00000 -0.00053 0.00095 0.00042 1.93068 A4 1.89302 0.00010 0.00033 -0.00023 0.00010 1.89311 A5 1.93685 0.00006 -0.00015 0.00061 0.00046 1.93731 A6 1.91265 -0.00024 -0.00036 -0.00020 -0.00056 1.91209 A7 1.91684 -0.00026 -0.00074 0.00211 0.00136 1.91820 A8 1.94831 0.00057 -0.00002 0.00137 0.00135 1.94966 A9 1.78345 -0.00041 -0.00192 0.00192 -0.00001 1.78344 A10 2.01005 -0.00032 0.00151 -0.00419 -0.00267 2.00738 A11 1.87518 0.00103 0.00090 0.00277 0.00367 1.87885 A12 1.91493 -0.00061 -0.00010 -0.00324 -0.00333 1.91160 A13 1.86861 -0.00009 -0.00014 0.00184 0.00170 1.87031 A14 1.88397 -0.00013 -0.00051 -0.00036 -0.00087 1.88310 A15 2.06311 0.00035 0.00063 -0.00201 -0.00138 2.06173 A16 1.86501 0.00004 0.00060 -0.00109 -0.00049 1.86452 A17 1.90180 0.00004 -0.00087 0.00361 0.00275 1.90455 A18 1.87253 -0.00024 0.00030 -0.00201 -0.00171 1.87082 A19 1.90710 0.00016 0.00118 -0.00139 -0.00021 1.90689 A20 1.93913 0.00001 -0.00098 0.00164 0.00067 1.93980 A21 1.86849 -0.00046 -0.00011 -0.00282 -0.00292 1.86557 A22 1.90614 -0.00006 0.00084 -0.00065 0.00018 1.90632 A23 1.91004 0.00011 0.00032 0.00013 0.00044 1.91048 A24 1.93244 0.00024 -0.00124 0.00301 0.00178 1.93422 A25 1.93419 -0.00011 -0.00044 0.00047 0.00004 1.93423 A26 1.93151 -0.00014 -0.00073 0.00078 0.00005 1.93155 A27 1.92614 0.00024 0.00048 0.00004 0.00052 1.92666 A28 1.88206 0.00009 0.00014 -0.00016 -0.00002 1.88204 A29 1.89937 -0.00004 0.00028 -0.00052 -0.00024 1.89913 A30 1.88928 -0.00004 0.00028 -0.00066 -0.00037 1.88891 A31 1.91940 0.00005 -0.00050 0.00133 0.00083 1.92023 A32 1.90132 0.00028 -0.00030 0.00168 0.00137 1.90269 A33 1.94959 -0.00042 -0.00082 -0.00034 -0.00115 1.94844 A34 1.90346 -0.00004 -0.00002 0.00055 0.00053 1.90399 A35 1.90616 0.00012 0.00133 -0.00250 -0.00117 1.90498 A36 1.88309 0.00001 0.00033 -0.00072 -0.00040 1.88269 A37 2.00535 -0.00171 -0.00299 0.00079 -0.00220 2.00315 A38 1.89816 -0.00026 -0.00277 0.00415 0.00138 1.89954 D1 3.05128 0.00034 0.00482 -0.01269 -0.00788 3.04341 D2 -0.98049 0.00015 0.00622 -0.01550 -0.00928 -0.98977 D3 1.06484 -0.00053 0.00503 -0.01760 -0.01257 1.05227 D4 0.94535 0.00031 0.00468 -0.01267 -0.00799 0.93736 D5 -3.08642 0.00012 0.00608 -0.01548 -0.00940 -3.09582 D6 -1.04109 -0.00055 0.00489 -0.01758 -0.01269 -1.05378 D7 -1.14486 0.00030 0.00460 -0.01264 -0.00804 -1.15290 D8 1.10656 0.00012 0.00600 -0.01545 -0.00945 1.09711 D9 -3.13130 -0.00056 0.00481 -0.01754 -0.01273 3.13915 D10 -1.09484 0.00012 0.00831 -0.03542 -0.02711 -1.12195 D11 0.90747 0.00006 0.00869 -0.03594 -0.02725 0.88022 D12 3.03470 -0.00012 0.00914 -0.04038 -0.03125 3.00345 D13 2.97111 -0.00018 0.00777 -0.03573 -0.02796 2.94315 D14 -1.30977 -0.00024 0.00815 -0.03625 -0.02811 -1.33787 D15 0.81746 -0.00042 0.00859 -0.04069 -0.03210 0.78536 D16 0.83185 0.00004 0.00618 -0.03082 -0.02463 0.80722 D17 2.83416 -0.00002 0.00656 -0.03134 -0.02477 2.80939 D18 -1.32180 -0.00020 0.00701 -0.03578 -0.02877 -1.35056 D19 0.91972 -0.00007 -0.00095 -0.00046 -0.00142 0.91831 D20 -1.16551 -0.00022 -0.00044 -0.00296 -0.00341 -1.16892 D21 3.03918 -0.00017 -0.00016 -0.00294 -0.00310 3.03608 D22 3.12091 -0.00020 -0.00074 0.00015 -0.00059 3.12032 D23 1.03567 -0.00035 -0.00023 -0.00235 -0.00258 1.03309 D24 -1.04282 -0.00029 0.00006 -0.00233 -0.00227 -1.04509 D25 -1.04443 0.00046 0.00144 -0.00167 -0.00022 -1.04466 D26 -3.12967 0.00031 0.00195 -0.00417 -0.00221 -3.13188 D27 1.07502 0.00036 0.00224 -0.00414 -0.00190 1.07312 D28 -2.91697 0.00030 0.03114 0.00047 0.03162 -2.88536 D29 1.34921 0.00038 0.03250 -0.00383 0.02866 1.37788 D30 -0.84783 0.00048 0.03007 0.00162 0.03169 -0.81614 D31 0.68635 0.00011 0.00292 0.00626 0.00918 0.69552 D32 2.79071 0.00015 0.00412 0.00558 0.00969 2.80040 D33 -1.38054 0.00016 0.00196 0.00844 0.01040 -1.37014 D34 -1.45062 -0.00007 0.00337 0.00218 0.00555 -1.44508 D35 0.65373 -0.00003 0.00457 0.00150 0.00606 0.65980 D36 2.76567 -0.00002 0.00241 0.00437 0.00678 2.77245 D37 2.81938 -0.00001 0.00294 0.00269 0.00563 2.82501 D38 -1.35944 0.00003 0.00414 0.00201 0.00615 -1.35330 D39 0.75249 0.00004 0.00199 0.00487 0.00686 0.75935 D40 -1.12203 -0.00022 0.00096 -0.00382 -0.00286 -1.12489 D41 3.07409 -0.00017 0.00154 -0.00443 -0.00289 3.07120 D42 0.98322 -0.00018 0.00135 -0.00414 -0.00279 0.98043 D43 0.98290 -0.00005 0.00237 -0.00494 -0.00257 0.98033 D44 -1.10417 -0.00001 0.00295 -0.00555 -0.00260 -1.10677 D45 3.08814 -0.00002 0.00276 -0.00526 -0.00250 3.08564 D46 3.08726 0.00019 0.00253 -0.00331 -0.00078 3.08647 D47 1.00019 0.00024 0.00310 -0.00392 -0.00081 0.99938 D48 -1.09068 0.00023 0.00291 -0.00363 -0.00071 -1.09140 D49 3.05708 0.00002 0.00222 -0.00497 -0.00275 3.05434 D50 0.99211 0.00003 0.00070 -0.00179 -0.00109 0.99102 D51 -1.10993 -0.00012 0.00024 -0.00297 -0.00273 -1.11266 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.090658 0.001800 NO RMS Displacement 0.021225 0.001200 NO Predicted change in Energy=-4.986657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.077041 -1.049995 -0.355860 2 6 0 2.061662 -1.325433 -0.637116 3 1 0 1.998985 -1.360518 -1.724476 4 1 0 1.852996 -2.320475 -0.247321 5 6 0 1.059839 -0.334184 -0.065098 6 6 0 -0.345672 -0.654658 -0.584253 7 1 0 -0.332338 -0.502222 -1.664824 8 1 0 -0.530847 -1.718520 -0.417099 9 6 0 -1.522289 0.106208 0.012445 10 1 0 -1.238324 1.152174 0.159304 11 6 0 -2.738094 0.040509 -0.900326 12 1 0 -2.540771 0.546386 -1.845669 13 1 0 -3.596439 0.526570 -0.434062 14 1 0 -3.003649 -0.997502 -1.105533 15 6 0 1.176924 -0.225434 1.441433 16 1 0 2.209463 -0.017967 1.721396 17 1 0 0.868960 -1.168139 1.890075 18 1 0 0.536928 0.556394 1.837083 19 8 0 1.489953 0.941091 -0.689222 20 8 0 0.991555 2.006490 -0.146102 21 8 0 -1.804004 -0.491076 1.275175 22 1 0 -2.489218 0.015310 1.710416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089020 0.000000 3 H 1.769671 1.089729 0.000000 4 H 1.767536 1.088847 1.767715 0.000000 5 C 2.160099 1.520996 2.165384 2.146545 0.000000 6 C 3.453030 2.499598 2.701066 2.778958 1.532216 7 H 3.692872 2.732233 2.485014 3.176640 2.127326 8 H 3.669814 2.631355 2.870096 2.464525 2.137890 9 C 4.756710 3.913596 4.191366 4.165191 2.620562 10 H 4.872095 4.202705 4.510257 4.667001 2.746119 11 C 5.941501 4.997273 5.008195 5.203726 3.906699 12 H 6.027252 5.113384 4.925480 5.484414 4.112205 13 H 6.857623 5.956950 6.044421 6.151169 4.749521 14 H 6.126953 5.097483 5.053832 5.106250 4.246697 15 C 2.742373 2.512594 3.462251 2.774556 1.514983 16 H 2.476442 2.700722 3.704157 3.050321 2.147834 17 H 3.151793 2.798924 3.791957 2.620050 2.134155 18 H 3.720438 3.462333 4.300798 3.788555 2.164453 19 O 2.567956 2.338097 2.574542 3.311327 1.483528 20 O 3.706122 3.533827 3.852650 4.413043 2.343070 21 O 5.176607 4.392765 4.921032 4.363295 3.165840 22 H 6.032214 5.293298 5.816816 5.305040 3.983767 6 7 8 9 10 6 C 0.000000 7 H 1.091352 0.000000 8 H 1.092718 1.753740 0.000000 9 C 1.522956 2.144622 2.120636 0.000000 10 H 2.148104 2.623982 3.012250 1.093731 0.000000 11 C 2.511343 2.581991 2.863500 1.521726 2.146608 12 H 2.802167 2.451420 3.348194 2.164174 2.466427 13 H 3.461985 3.636969 3.799812 2.162908 2.510810 14 H 2.730223 2.773808 2.666188 2.159278 3.055698 15 C 2.570202 3.464581 2.932564 3.072091 3.061876 16 H 3.500016 4.261660 3.869670 4.106326 3.961894 17 H 2.803800 3.811020 2.754166 3.296594 3.580513 18 H 2.847542 3.760272 3.375902 2.787893 2.514243 19 O 2.434533 2.521051 3.351301 3.203587 2.864969 20 O 3.010292 3.217584 4.033218 3.155252 2.407382 21 O 2.368747 3.287784 2.447721 1.424991 2.065293 22 H 3.210787 4.038839 3.371602 1.956098 2.294155 11 12 13 14 15 11 C 0.000000 12 H 1.090193 0.000000 13 H 1.091061 1.762800 0.000000 14 H 1.090915 1.773597 1.767786 0.000000 15 C 4.569675 5.022151 5.183434 4.955837 0.000000 16 H 5.599569 5.967175 6.216994 6.010621 1.089752 17 H 4.717840 5.340566 5.311633 4.898968 1.088492 18 H 4.299455 4.799478 4.716324 4.858937 1.085075 19 O 4.328047 4.211875 5.109629 4.911610 2.449175 20 O 4.283015 4.183032 4.829365 5.089806 2.745198 21 O 2.426502 3.370285 2.677670 2.713556 2.997356 22 H 2.622699 3.595893 2.467005 3.036445 3.683871 16 17 18 19 20 16 H 0.000000 17 H 1.774344 0.000000 18 H 1.772187 1.757005 0.000000 19 O 2.692316 3.389285 2.727355 0.000000 20 O 3.011524 3.773502 2.498497 1.295551 0.000000 21 O 4.065817 2.825112 2.625432 4.093911 4.009116 22 H 4.698812 3.565135 3.076747 4.738051 4.418963 21 22 21 O 0.000000 22 H 0.956755 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.060558 -0.933925 -0.618678 2 6 0 2.046265 -1.081484 -0.986645 3 1 0 2.003016 -0.759598 -2.026851 4 1 0 1.814681 -2.144590 -0.944657 5 6 0 1.049994 -0.309423 -0.135295 6 6 0 -0.350664 -0.413967 -0.747597 7 1 0 -0.315067 0.081390 -1.719401 8 1 0 -0.555770 -1.470199 -0.938222 9 6 0 -1.525793 0.135941 0.049941 10 1 0 -1.227978 1.071026 0.532820 11 6 0 -2.725523 0.396318 -0.849228 12 1 0 -2.502854 1.177950 -1.575858 13 1 0 -3.584448 0.722178 -0.260605 14 1 0 -3.003736 -0.512651 -1.384456 15 6 0 1.141109 -0.699174 1.325857 16 1 0 2.171501 -0.615813 1.670678 17 1 0 0.810008 -1.729861 1.439309 18 1 0 0.506467 -0.075321 1.946683 19 8 0 1.511720 1.090187 -0.304878 20 8 0 1.020436 1.931170 0.549429 21 8 0 -1.840111 -0.833582 1.045846 22 1 0 -2.525063 -0.482053 1.613866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2291603 1.0925806 1.0226425 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.6007205750 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5858210956 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004786 -0.000932 0.005507 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048971006 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000030372 0.000144972 0.000060020 2 6 -0.000265594 0.000403590 0.000021581 3 1 -0.000057340 0.000022339 -0.000118433 4 1 -0.000096454 -0.000063681 0.000123961 5 6 -0.000380245 -0.000238854 0.000531593 6 6 -0.000221584 -0.000318605 0.000097553 7 1 0.000013374 0.000094978 -0.000078587 8 1 -0.000035029 -0.000137160 -0.000002343 9 6 0.000116001 0.000751972 -0.000248116 10 1 -0.000047992 0.000076529 -0.000111611 11 6 0.000279809 -0.000248651 0.000214599 12 1 0.000137797 0.000050879 -0.000059834 13 1 -0.000006140 0.000051160 0.000125127 14 1 -0.000063851 -0.000078064 -0.000029314 15 6 0.000279366 -0.000354769 0.000127242 16 1 0.000196458 0.000057846 -0.000090502 17 1 -0.000018948 0.000016008 0.000045138 18 1 0.000019932 0.000034879 -0.000155966 19 8 0.001434477 -0.001253925 -0.001295369 20 8 -0.001083216 0.001398136 0.000917233 21 8 0.000070493 -0.000756109 -0.000062164 22 1 -0.000301688 0.000346529 -0.000011807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434477 RMS 0.000430919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001948635 RMS 0.000259702 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.67D-05 DEPred=-4.99D-05 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 6.9118D-01 3.2298D-01 Trust test= 5.36D-01 RLast= 1.08D-01 DXMaxT set to 4.11D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00168 0.00336 0.00355 0.00396 0.00451 Eigenvalues --- 0.00779 0.01166 0.03304 0.03898 0.04445 Eigenvalues --- 0.04740 0.05009 0.05512 0.05557 0.05566 Eigenvalues --- 0.05604 0.05711 0.05837 0.06665 0.07531 Eigenvalues --- 0.08058 0.09185 0.12718 0.15779 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16350 0.16497 0.17372 Eigenvalues --- 0.18874 0.19863 0.25776 0.26624 0.28283 Eigenvalues --- 0.29061 0.29366 0.29925 0.32739 0.33781 Eigenvalues --- 0.33902 0.33984 0.34021 0.34037 0.34114 Eigenvalues --- 0.34162 0.34188 0.34245 0.34266 0.34776 Eigenvalues --- 0.35632 0.37860 0.39750 0.53201 0.59713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.30560178D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58774 0.21855 0.08738 0.10632 Iteration 1 RMS(Cart)= 0.00780240 RMS(Int)= 0.00002036 Iteration 2 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05795 0.00008 -0.00027 0.00062 0.00035 2.05830 R2 2.05929 0.00012 -0.00028 0.00068 0.00040 2.05969 R3 2.05762 0.00012 -0.00004 0.00045 0.00041 2.05804 R4 2.87427 -0.00062 -0.00116 0.00001 -0.00115 2.87312 R5 2.89547 0.00014 -0.00127 0.00180 0.00053 2.89599 R6 2.86290 -0.00006 -0.00131 0.00133 0.00002 2.86292 R7 2.80346 0.00039 0.00216 -0.00104 0.00112 2.80459 R8 2.06236 0.00009 -0.00016 0.00051 0.00035 2.06271 R9 2.06494 0.00014 -0.00011 0.00057 0.00046 2.06539 R10 2.87797 -0.00011 -0.00113 0.00105 -0.00008 2.87789 R11 2.06685 0.00005 -0.00047 0.00059 0.00011 2.06696 R12 2.87565 -0.00042 -0.00120 0.00060 -0.00060 2.87505 R13 2.69284 0.00015 0.00068 -0.00003 0.00065 2.69349 R14 2.06017 0.00010 -0.00017 0.00057 0.00040 2.06056 R15 2.06181 0.00008 -0.00021 0.00057 0.00035 2.06216 R16 2.06153 0.00009 -0.00032 0.00072 0.00040 2.06193 R17 2.05933 0.00017 -0.00021 0.00073 0.00052 2.05985 R18 2.05695 0.00001 -0.00002 0.00025 0.00023 2.05719 R19 2.05049 -0.00004 -0.00072 0.00097 0.00025 2.05075 R20 2.44824 0.00195 0.00175 0.00093 0.00268 2.45092 R21 1.80800 0.00040 -0.00024 0.00111 0.00087 1.80888 A1 1.89597 0.00009 0.00037 -0.00004 0.00033 1.89630 A2 1.89374 0.00013 0.00017 0.00024 0.00041 1.89415 A3 1.93068 -0.00016 -0.00045 -0.00016 -0.00060 1.93007 A4 1.89311 0.00009 0.00013 0.00032 0.00044 1.89356 A5 1.93731 -0.00002 -0.00024 0.00030 0.00006 1.93737 A6 1.91209 -0.00013 0.00004 -0.00065 -0.00060 1.91148 A7 1.91820 -0.00015 -0.00070 0.00025 -0.00044 1.91776 A8 1.94966 -0.00024 -0.00034 -0.00015 -0.00049 1.94917 A9 1.78344 0.00006 -0.00083 -0.00068 -0.00151 1.78193 A10 2.00738 0.00049 0.00160 0.00073 0.00234 2.00971 A11 1.87885 -0.00018 -0.00126 0.00158 0.00032 1.87917 A12 1.91160 -0.00004 0.00121 -0.00187 -0.00066 1.91094 A13 1.87031 -0.00016 -0.00060 -0.00077 -0.00136 1.86895 A14 1.88310 0.00002 0.00011 0.00092 0.00104 1.88414 A15 2.06173 0.00025 0.00043 0.00017 0.00059 2.06233 A16 1.86452 0.00005 0.00058 -0.00046 0.00012 1.86464 A17 1.90455 -0.00016 -0.00143 0.00002 -0.00141 1.90314 A18 1.87082 -0.00001 0.00096 0.00006 0.00103 1.87185 A19 1.90689 0.00007 0.00067 0.00034 0.00101 1.90790 A20 1.93980 -0.00020 -0.00069 -0.00050 -0.00120 1.93861 A21 1.86557 0.00019 0.00093 -0.00130 -0.00037 1.86520 A22 1.90632 0.00004 0.00042 -0.00027 0.00014 1.90646 A23 1.91048 0.00012 -0.00008 0.00179 0.00171 1.91219 A24 1.93422 -0.00021 -0.00122 -0.00001 -0.00123 1.93299 A25 1.93423 -0.00016 -0.00023 -0.00043 -0.00066 1.93357 A26 1.93155 -0.00014 -0.00040 -0.00029 -0.00069 1.93086 A27 1.92666 0.00012 0.00005 0.00069 0.00074 1.92740 A28 1.88204 0.00013 0.00008 0.00023 0.00031 1.88235 A29 1.89913 0.00004 0.00024 -0.00003 0.00020 1.89934 A30 1.88891 0.00003 0.00029 -0.00017 0.00012 1.88902 A31 1.92023 -0.00019 -0.00055 -0.00014 -0.00069 1.91954 A32 1.90269 0.00015 -0.00071 0.00162 0.00091 1.90360 A33 1.94844 -0.00020 0.00000 -0.00119 -0.00119 1.94725 A34 1.90399 0.00006 -0.00020 0.00066 0.00046 1.90445 A35 1.90498 0.00013 0.00113 -0.00090 0.00023 1.90521 A36 1.88269 0.00006 0.00034 0.00000 0.00034 1.88303 A37 2.00315 -0.00085 -0.00093 -0.00211 -0.00304 2.00011 A38 1.89954 -0.00043 -0.00201 0.00010 -0.00191 1.89763 D1 3.04341 -0.00020 0.00548 -0.00915 -0.00367 3.03974 D2 -0.98977 0.00014 0.00681 -0.00809 -0.00129 -0.99106 D3 1.05227 0.00003 0.00760 -0.01071 -0.00312 1.04915 D4 0.93736 -0.00020 0.00547 -0.00920 -0.00372 0.93364 D5 -3.09582 0.00014 0.00679 -0.00814 -0.00135 -3.09716 D6 -1.05378 0.00003 0.00759 -0.01076 -0.00317 -1.05695 D7 -1.15290 -0.00022 0.00544 -0.00937 -0.00392 -1.15682 D8 1.09711 0.00013 0.00676 -0.00831 -0.00154 1.09557 D9 3.13915 0.00001 0.00756 -0.01092 -0.00337 3.13578 D10 -1.12195 0.00001 0.01632 -0.00780 0.00852 -1.11343 D11 0.88022 -0.00001 0.01675 -0.00827 0.00849 0.88871 D12 3.00345 0.00018 0.01845 -0.00730 0.01114 3.01460 D13 2.94315 0.00007 0.01608 -0.00841 0.00767 2.95082 D14 -1.33787 0.00005 0.01651 -0.00887 0.00764 -1.33023 D15 0.78536 0.00024 0.01821 -0.00791 0.01030 0.79566 D16 0.80722 -0.00008 0.01439 -0.00767 0.00671 0.81393 D17 2.80939 -0.00009 0.01482 -0.00814 0.00668 2.81606 D18 -1.35056 0.00009 0.01651 -0.00718 0.00933 -1.34123 D19 0.91831 0.00001 0.00026 -0.00251 -0.00225 0.91606 D20 -1.16892 -0.00004 0.00127 -0.00422 -0.00295 -1.17187 D21 3.03608 -0.00008 0.00131 -0.00454 -0.00323 3.03286 D22 3.12032 0.00001 0.00035 -0.00168 -0.00133 3.11899 D23 1.03309 -0.00004 0.00136 -0.00339 -0.00203 1.03106 D24 -1.04509 -0.00009 0.00140 -0.00371 -0.00230 -1.04739 D25 -1.04466 0.00009 0.00075 -0.00053 0.00023 -1.04443 D26 -3.13188 0.00004 0.00177 -0.00224 -0.00048 -3.13236 D27 1.07312 0.00000 0.00181 -0.00256 -0.00075 1.07237 D28 -2.88536 -0.00014 0.00023 -0.01274 -0.01251 -2.89787 D29 1.37788 0.00007 0.00188 -0.01333 -0.01146 1.36642 D30 -0.81614 -0.00039 -0.00006 -0.01408 -0.01415 -0.83028 D31 0.69552 -0.00007 -0.00126 -0.00632 -0.00758 0.68794 D32 2.80040 -0.00011 -0.00074 -0.00676 -0.00750 2.79290 D33 -1.37014 -0.00035 -0.00205 -0.00789 -0.00994 -1.38007 D34 -1.44508 0.00010 0.00046 -0.00542 -0.00496 -1.45004 D35 0.65980 0.00006 0.00097 -0.00586 -0.00489 0.65491 D36 2.77245 -0.00018 -0.00033 -0.00699 -0.00732 2.76513 D37 2.82501 0.00012 -0.00001 -0.00493 -0.00494 2.82008 D38 -1.35330 0.00009 0.00051 -0.00537 -0.00486 -1.35816 D39 0.75935 -0.00016 -0.00080 -0.00650 -0.00729 0.75206 D40 -1.12489 -0.00001 0.00155 -0.00128 0.00027 -1.12462 D41 3.07120 0.00002 0.00186 -0.00110 0.00076 3.07196 D42 0.98043 0.00001 0.00173 -0.00115 0.00058 0.98101 D43 0.98033 -0.00003 0.00221 -0.00136 0.00086 0.98118 D44 -1.10677 0.00000 0.00253 -0.00118 0.00135 -1.10542 D45 3.08564 -0.00001 0.00240 -0.00123 0.00117 3.08681 D46 3.08647 0.00001 0.00162 0.00068 0.00229 3.08877 D47 0.99938 0.00005 0.00193 0.00086 0.00279 1.00216 D48 -1.09140 0.00003 0.00180 0.00081 0.00261 -1.08879 D49 3.05434 0.00017 0.00212 -0.00044 0.00168 3.05601 D50 0.99102 -0.00008 0.00084 -0.00106 -0.00022 0.99080 D51 -1.11266 -0.00007 0.00115 -0.00187 -0.00073 -1.11339 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.034306 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-1.640767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076996 -1.042811 -0.364220 2 6 0 2.061131 -1.322636 -0.640049 3 1 0 1.992281 -1.357743 -1.727247 4 1 0 1.858167 -2.318497 -0.248727 5 6 0 1.059241 -0.335801 -0.062162 6 6 0 -0.347251 -0.658897 -0.577844 7 1 0 -0.333932 -0.511635 -1.659320 8 1 0 -0.533339 -1.722002 -0.405390 9 6 0 -1.523188 0.107127 0.013464 10 1 0 -1.237047 1.152628 0.159846 11 6 0 -2.734933 0.042965 -0.904276 12 1 0 -2.531215 0.546195 -1.849918 13 1 0 -3.593396 0.533475 -0.442474 14 1 0 -3.003648 -0.994668 -1.108387 15 6 0 1.183976 -0.228862 1.443896 16 1 0 2.218177 -0.020603 1.718148 17 1 0 0.878798 -1.171972 1.893891 18 1 0 0.545434 0.552788 1.842599 19 8 0 1.485427 0.941513 -0.686226 20 8 0 0.973401 2.003606 -0.145928 21 8 0 -1.813016 -0.489429 1.275087 22 1 0 -2.499402 0.020269 1.705605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089204 0.000000 3 H 1.770206 1.089942 0.000000 4 H 1.768123 1.089067 1.768349 0.000000 5 C 2.159268 1.520388 2.165050 2.145734 0.000000 6 C 3.452317 2.498944 2.698690 2.779651 1.532494 7 H 3.686985 2.726346 2.476244 3.171722 2.126679 8 H 3.673896 2.635494 2.873804 2.469747 2.139082 9 C 4.756753 3.913904 4.187415 4.169647 2.621230 10 H 4.868835 4.200564 4.504625 4.668617 2.745477 11 C 5.937094 4.993687 4.998582 5.206036 3.904917 12 H 6.015336 5.103523 4.909383 5.480597 4.106746 13 H 6.854556 5.954650 6.035490 6.155552 4.748401 14 H 6.126200 5.096949 5.047189 5.111632 4.246853 15 C 2.741409 2.511686 3.461774 2.772378 1.514994 16 H 2.473608 2.698341 3.702664 3.046067 2.147553 17 H 3.154017 2.800261 3.793020 2.620018 2.134920 18 H 3.718170 3.460937 4.299686 3.786976 2.163724 19 O 2.564044 2.336651 2.574336 3.310288 1.484123 20 O 3.708560 3.534289 3.851929 4.412930 2.342479 21 O 5.187078 4.401249 4.924253 4.375509 3.172018 22 H 6.042395 5.301315 5.818816 5.317673 3.989452 6 7 8 9 10 6 C 0.000000 7 H 1.091538 0.000000 8 H 1.092960 1.754164 0.000000 9 C 1.522913 2.143689 2.121545 0.000000 10 H 2.148847 2.625786 3.013004 1.093790 0.000000 11 C 2.510018 2.577301 2.865486 1.521410 2.146478 12 H 2.800021 2.446095 3.350057 2.163583 2.466127 13 H 3.460857 3.632778 3.801645 2.162270 2.509686 14 H 2.729590 2.768435 2.669390 2.159690 3.056170 15 C 2.572357 3.466116 2.932320 3.080222 3.068982 16 H 3.501488 4.261650 3.869756 4.113402 3.967788 17 H 2.806406 3.812095 2.753790 3.307814 3.589913 18 H 2.850195 3.764269 3.375185 2.797061 2.523629 19 O 2.435522 2.523612 3.353893 3.199614 2.858718 20 O 3.003264 3.213396 4.027126 3.139267 2.388250 21 O 2.368657 3.286172 2.445570 1.425332 2.066847 22 H 3.210476 4.036695 3.370047 1.955474 2.294591 11 12 13 14 15 11 C 0.000000 12 H 1.090404 0.000000 13 H 1.091247 1.763318 0.000000 14 H 1.091124 1.774069 1.768182 0.000000 15 C 4.576642 5.025194 5.192575 4.963548 0.000000 16 H 5.604859 5.967334 6.224923 6.017105 1.090026 17 H 4.729150 5.347559 5.326131 4.911059 1.088616 18 H 4.308834 4.806297 4.727774 4.868154 1.085208 19 O 4.320460 4.200461 5.101015 4.907017 2.449096 20 O 4.262739 4.160524 4.806751 5.072760 2.748781 21 O 2.425489 3.369567 2.676958 2.711793 3.013031 22 H 2.620585 3.594350 2.464639 3.033630 3.701059 16 17 18 19 20 16 H 0.000000 17 H 1.774957 0.000000 18 H 1.772662 1.757430 0.000000 19 O 2.691394 3.389958 2.725737 0.000000 20 O 3.020210 3.775461 2.498453 1.296971 0.000000 21 O 4.082477 2.845109 2.640185 4.095616 3.999828 22 H 4.717773 3.587357 3.094087 4.737975 4.407058 21 22 21 O 0.000000 22 H 0.957217 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.066125 -0.911078 -0.630240 2 6 0 2.051652 -1.065273 -0.995526 3 1 0 2.001342 -0.737065 -2.033660 4 1 0 1.828856 -2.130677 -0.958881 5 6 0 1.052839 -0.307519 -0.135431 6 6 0 -0.348547 -0.416007 -0.746076 7 1 0 -0.314418 0.080859 -1.717371 8 1 0 -0.551530 -1.472665 -0.937993 9 6 0 -1.524492 0.132149 0.051383 10 1 0 -1.227277 1.064787 0.539468 11 6 0 -2.720764 0.397564 -0.850380 12 1 0 -2.493990 1.181802 -1.573238 13 1 0 -3.580660 0.722935 -0.262559 14 1 0 -2.999446 -0.508848 -1.390108 15 6 0 1.152649 -0.707702 1.322340 16 1 0 2.184543 -0.620832 1.662642 17 1 0 0.827330 -1.740918 1.430582 18 1 0 0.517538 -0.090765 1.949795 19 8 0 1.506555 1.096437 -0.295654 20 8 0 0.999132 1.928747 0.559866 21 8 0 -1.844096 -0.843221 1.040361 22 1 0 -2.531158 -0.492509 1.607116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2290078 1.0932836 1.0233399 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5880464949 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5731545184 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003182 0.000265 -0.001739 Ang= -0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048989706 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000054467 0.000029243 0.000007299 2 6 -0.000093957 0.000030721 -0.000021914 3 1 -0.000007981 -0.000008843 0.000044061 4 1 0.000008281 0.000012996 0.000014929 5 6 -0.000229664 -0.000131409 0.000008695 6 6 0.000081430 -0.000020058 -0.000011858 7 1 0.000059140 0.000007745 0.000014895 8 1 0.000025346 0.000067994 0.000031472 9 6 -0.000010385 0.000164595 -0.000193157 10 1 -0.000072040 -0.000157136 0.000003385 11 6 0.000042516 -0.000071844 0.000054110 12 1 0.000024313 -0.000002213 0.000031851 13 1 0.000024295 -0.000007975 0.000005966 14 1 0.000014616 0.000051339 0.000013012 15 6 0.000059589 -0.000168293 0.000070678 16 1 -0.000017360 -0.000000308 -0.000058617 17 1 -0.000000737 0.000057592 -0.000014909 18 1 -0.000031448 -0.000007160 -0.000080634 19 8 0.000463544 -0.000414827 -0.000274441 20 8 -0.000305525 0.000628240 0.000245458 21 8 -0.000019651 -0.000083168 0.000170669 22 1 0.000040147 0.000022770 -0.000060950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628240 RMS 0.000141320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000734417 RMS 0.000089183 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.87D-05 DEPred=-1.64D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 6.9118D-01 1.2624D-01 Trust test= 1.14D+00 RLast= 4.21D-02 DXMaxT set to 4.11D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00335 0.00353 0.00411 0.00459 Eigenvalues --- 0.00715 0.01166 0.03372 0.04073 0.04456 Eigenvalues --- 0.04731 0.05204 0.05519 0.05560 0.05566 Eigenvalues --- 0.05606 0.05714 0.05825 0.06638 0.07520 Eigenvalues --- 0.08008 0.09205 0.12722 0.15783 0.15847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16047 0.16189 0.16373 0.17096 Eigenvalues --- 0.18917 0.19835 0.25742 0.27298 0.29011 Eigenvalues --- 0.29162 0.29566 0.29937 0.32853 0.33839 Eigenvalues --- 0.33938 0.33993 0.34029 0.34094 0.34148 Eigenvalues --- 0.34184 0.34239 0.34251 0.34446 0.34858 Eigenvalues --- 0.36420 0.37610 0.40577 0.51917 0.55544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.67472273D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02028 -0.04401 0.00889 -0.01293 0.02777 Iteration 1 RMS(Cart)= 0.00497572 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05830 -0.00004 0.00002 0.00003 0.00005 2.05834 R2 2.05969 -0.00004 0.00002 0.00004 0.00006 2.05975 R3 2.05804 -0.00001 0.00004 0.00009 0.00013 2.05817 R4 2.87312 -0.00015 -0.00013 -0.00047 -0.00060 2.87252 R5 2.89599 -0.00021 -0.00020 -0.00008 -0.00028 2.89571 R6 2.86292 -0.00009 -0.00013 0.00013 0.00000 2.86292 R7 2.80459 0.00024 0.00027 0.00042 0.00069 2.80528 R8 2.06271 -0.00001 0.00003 0.00009 0.00011 2.06282 R9 2.06539 -0.00006 0.00004 -0.00007 -0.00003 2.06537 R10 2.87789 -0.00006 -0.00015 0.00022 0.00007 2.87796 R11 2.06696 -0.00017 -0.00001 -0.00039 -0.00040 2.06657 R12 2.87505 -0.00015 -0.00010 -0.00030 -0.00040 2.87465 R13 2.69349 0.00012 0.00014 0.00026 0.00039 2.69388 R14 2.06056 -0.00002 0.00003 0.00006 0.00010 2.06066 R15 2.06216 -0.00002 0.00002 0.00009 0.00011 2.06227 R16 2.06193 -0.00006 0.00002 0.00001 0.00003 2.06196 R17 2.05985 -0.00003 0.00003 0.00010 0.00012 2.05997 R18 2.05719 -0.00006 0.00004 -0.00013 -0.00008 2.05710 R19 2.05075 -0.00002 0.00001 0.00020 0.00021 2.05095 R20 2.45092 0.00073 0.00039 0.00131 0.00170 2.45262 R21 1.80888 -0.00004 0.00008 0.00018 0.00026 1.80914 A1 1.89630 0.00003 0.00004 0.00015 0.00019 1.89650 A2 1.89415 0.00002 0.00004 0.00009 0.00012 1.89427 A3 1.93007 -0.00006 -0.00007 -0.00046 -0.00053 1.92954 A4 1.89356 0.00000 0.00004 0.00017 0.00020 1.89376 A5 1.93737 0.00002 -0.00001 0.00024 0.00023 1.93760 A6 1.91148 0.00000 -0.00004 -0.00018 -0.00021 1.91127 A7 1.91776 -0.00004 0.00007 -0.00070 -0.00063 1.91713 A8 1.94917 0.00001 0.00013 -0.00065 -0.00052 1.94865 A9 1.78193 -0.00002 -0.00010 -0.00033 -0.00043 1.78150 A10 2.00971 -0.00001 0.00005 0.00014 0.00019 2.00990 A11 1.87917 0.00008 -0.00016 0.00187 0.00172 1.88089 A12 1.91094 -0.00002 -0.00003 -0.00027 -0.00030 1.91063 A13 1.86895 -0.00002 0.00005 -0.00009 -0.00005 1.86890 A14 1.88414 -0.00002 0.00001 -0.00060 -0.00059 1.88354 A15 2.06233 -0.00001 -0.00024 0.00033 0.00009 2.06241 A16 1.86464 0.00002 0.00012 0.00011 0.00024 1.86488 A17 1.90314 0.00006 -0.00007 0.00099 0.00093 1.90406 A18 1.87185 -0.00002 0.00017 -0.00076 -0.00060 1.87125 A19 1.90790 0.00001 0.00012 0.00029 0.00040 1.90830 A20 1.93861 0.00001 -0.00007 0.00004 -0.00003 1.93858 A21 1.86520 -0.00001 -0.00011 -0.00031 -0.00042 1.86477 A22 1.90646 0.00000 0.00012 -0.00006 0.00006 1.90653 A23 1.91219 -0.00002 0.00001 0.00006 0.00007 1.91225 A24 1.93299 0.00001 -0.00007 -0.00001 -0.00008 1.93291 A25 1.93357 -0.00004 -0.00004 -0.00039 -0.00043 1.93314 A26 1.93086 -0.00002 -0.00009 -0.00017 -0.00026 1.93060 A27 1.92740 0.00001 0.00006 0.00026 0.00032 1.92772 A28 1.88235 0.00003 0.00002 0.00016 0.00017 1.88252 A29 1.89934 0.00002 0.00003 0.00013 0.00016 1.89950 A30 1.88902 0.00001 0.00003 0.00002 0.00005 1.88908 A31 1.91954 -0.00006 -0.00004 -0.00036 -0.00040 1.91914 A32 1.90360 0.00005 -0.00003 0.00084 0.00081 1.90441 A33 1.94725 -0.00012 -0.00011 -0.00113 -0.00125 1.94601 A34 1.90445 0.00003 0.00001 0.00055 0.00057 1.90502 A35 1.90521 0.00008 0.00013 0.00007 0.00020 1.90541 A36 1.88303 0.00003 0.00005 0.00007 0.00012 1.88315 A37 2.00011 0.00012 -0.00051 0.00035 -0.00015 1.99996 A38 1.89763 -0.00011 -0.00034 -0.00050 -0.00084 1.89679 D1 3.03974 0.00003 0.00038 -0.00446 -0.00408 3.03566 D2 -0.99106 -0.00001 0.00060 -0.00535 -0.00475 -0.99581 D3 1.04915 -0.00003 0.00057 -0.00614 -0.00557 1.04358 D4 0.93364 0.00003 0.00038 -0.00450 -0.00413 0.92951 D5 -3.09716 -0.00001 0.00060 -0.00540 -0.00480 -3.10196 D6 -1.05695 -0.00003 0.00057 -0.00619 -0.00562 -1.06257 D7 -1.15682 0.00002 0.00036 -0.00475 -0.00439 -1.16121 D8 1.09557 -0.00002 0.00058 -0.00564 -0.00506 1.09051 D9 3.13578 -0.00005 0.00055 -0.00643 -0.00588 3.12990 D10 -1.11343 0.00000 0.00222 -0.00850 -0.00628 -1.11971 D11 0.88871 0.00000 0.00239 -0.00870 -0.00632 0.88239 D12 3.01460 -0.00005 0.00244 -0.00999 -0.00755 3.00705 D13 2.95082 0.00003 0.00194 -0.00712 -0.00517 2.94565 D14 -1.33023 0.00002 0.00211 -0.00732 -0.00521 -1.33544 D15 0.79566 -0.00002 0.00217 -0.00861 -0.00644 0.78922 D16 0.81393 0.00000 0.00206 -0.00827 -0.00621 0.80772 D17 2.81606 -0.00001 0.00223 -0.00848 -0.00625 2.80982 D18 -1.34123 -0.00005 0.00229 -0.00977 -0.00748 -1.34871 D19 0.91606 0.00003 0.00002 0.00001 0.00004 0.91609 D20 -1.17187 0.00000 0.00005 -0.00096 -0.00091 -1.17279 D21 3.03286 0.00001 0.00008 -0.00090 -0.00082 3.03204 D22 3.11899 -0.00003 0.00028 -0.00141 -0.00114 3.11786 D23 1.03106 -0.00006 0.00030 -0.00239 -0.00208 1.02898 D24 -1.04739 -0.00005 0.00033 -0.00232 -0.00199 -1.04938 D25 -1.04443 0.00005 0.00008 0.00093 0.00101 -1.04342 D26 -3.13236 0.00002 0.00011 -0.00005 0.00006 -3.13230 D27 1.07237 0.00003 0.00014 0.00002 0.00016 1.07253 D28 -2.89787 -0.00005 -0.00017 -0.01322 -0.01339 -2.91126 D29 1.36642 -0.00002 -0.00015 -0.01301 -0.01316 1.35325 D30 -0.83028 -0.00005 -0.00009 -0.01426 -0.01435 -0.84463 D31 0.68794 0.00002 0.00065 0.00245 0.00309 0.69104 D32 2.79290 0.00004 0.00083 0.00259 0.00342 2.79632 D33 -1.38007 0.00004 0.00064 0.00240 0.00303 -1.37704 D34 -1.45004 0.00001 0.00082 0.00148 0.00230 -1.44774 D35 0.65491 0.00003 0.00101 0.00162 0.00263 0.65754 D36 2.76513 0.00003 0.00081 0.00143 0.00224 2.76737 D37 2.82008 -0.00003 0.00062 0.00125 0.00187 2.82195 D38 -1.35816 -0.00001 0.00081 0.00139 0.00219 -1.35596 D39 0.75206 -0.00001 0.00062 0.00119 0.00181 0.75387 D40 -1.12462 -0.00001 0.00007 -0.00056 -0.00049 -1.12511 D41 3.07196 0.00000 0.00013 -0.00039 -0.00026 3.07170 D42 0.98101 -0.00001 0.00012 -0.00048 -0.00036 0.98065 D43 0.98118 0.00001 0.00025 -0.00021 0.00004 0.98122 D44 -1.10542 0.00002 0.00031 -0.00005 0.00026 -1.10516 D45 3.08681 0.00001 0.00030 -0.00014 0.00016 3.08697 D46 3.08877 -0.00001 0.00029 -0.00018 0.00011 3.08888 D47 1.00216 0.00000 0.00036 -0.00002 0.00034 1.00250 D48 -1.08879 -0.00001 0.00034 -0.00011 0.00023 -1.08855 D49 3.05601 -0.00001 0.00019 -0.00118 -0.00099 3.05502 D50 0.99080 -0.00001 0.00011 -0.00138 -0.00127 0.98953 D51 -1.11339 0.00000 0.00000 -0.00134 -0.00134 -1.11473 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.021227 0.001800 NO RMS Displacement 0.004980 0.001200 NO Predicted change in Energy=-3.049199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076331 -1.044446 -0.363303 2 6 0 2.060102 -1.324661 -0.637488 3 1 0 1.990420 -1.363993 -1.724522 4 1 0 1.856402 -2.318742 -0.241858 5 6 0 1.059997 -0.334774 -0.062574 6 6 0 -0.345930 -0.655429 -0.580875 7 1 0 -0.331640 -0.503181 -1.661709 8 1 0 -0.531581 -1.719364 -0.413237 9 6 0 -1.522630 0.106659 0.014083 10 1 0 -1.238554 1.152025 0.163847 11 6 0 -2.735051 0.043155 -0.902456 12 1 0 -2.532961 0.550233 -1.846449 13 1 0 -3.593875 0.530532 -0.437878 14 1 0 -3.002145 -0.994234 -1.109998 15 6 0 1.182283 -0.227764 1.443679 16 1 0 2.216756 -0.022425 1.719359 17 1 0 0.872794 -1.169156 1.894218 18 1 0 0.545435 0.556785 1.839687 19 8 0 1.492560 0.941115 -0.686038 20 8 0 0.970177 2.005010 -0.157161 21 8 0 -1.809955 -0.495141 1.274022 22 1 0 -2.496273 0.012804 1.707016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089228 0.000000 3 H 1.770376 1.089975 0.000000 4 H 1.768277 1.089135 1.768559 0.000000 5 C 2.158628 1.520071 2.164960 2.145352 0.000000 6 C 3.451165 2.498012 2.696019 2.780613 1.532346 7 H 3.686880 2.728422 2.477277 3.178013 2.126557 8 H 3.670836 2.631141 2.864655 2.468013 2.138498 9 C 4.755828 3.912696 4.186536 4.167245 2.621202 10 H 4.870380 4.202053 4.508055 4.667931 2.746848 11 C 5.936810 4.993457 4.998593 5.205419 3.905203 12 H 6.017215 5.106177 4.913258 5.483816 4.107894 13 H 6.854032 5.953909 6.035646 6.153235 4.748486 14 H 6.124373 5.094978 5.043815 5.110135 4.246526 15 C 2.742184 2.510978 3.461446 2.769055 1.514993 16 H 2.474041 2.697237 3.702884 3.041266 2.147310 17 H 3.157139 2.800610 3.792404 2.617604 2.135479 18 H 3.717867 3.459834 4.298948 3.784193 2.162926 19 O 2.560261 2.336280 2.576788 3.310037 1.484490 20 O 3.711814 3.536292 3.853271 4.414454 2.343417 21 O 5.182505 4.395374 4.918233 4.366416 3.169988 22 H 6.038039 5.295854 5.813900 5.308484 3.987394 6 7 8 9 10 6 C 0.000000 7 H 1.091597 0.000000 8 H 1.092945 1.754354 0.000000 9 C 1.522950 2.144444 2.121118 0.000000 10 H 2.149018 2.625806 3.012925 1.093581 0.000000 11 C 2.509847 2.579017 2.863754 1.521197 2.146182 12 H 2.799715 2.447371 3.348237 2.163124 2.465549 13 H 3.460650 3.634350 3.800037 2.161941 2.509155 14 H 2.729513 2.770761 2.667391 2.159743 3.056037 15 C 2.572382 3.465725 2.934338 3.077684 3.066307 16 H 3.501304 4.261111 3.870520 4.111889 3.967130 17 H 2.806294 3.812977 2.756691 3.301616 3.583274 18 H 2.850108 3.761989 3.378829 2.795056 2.519002 19 O 2.437223 2.523021 3.354060 3.205910 2.868061 20 O 2.998267 3.201471 4.023906 3.138016 2.389377 21 O 2.368481 3.286943 2.445363 1.425541 2.066917 22 H 3.210133 4.037349 3.369851 1.955202 2.293698 11 12 13 14 15 11 C 0.000000 12 H 1.090454 0.000000 13 H 1.091306 1.763519 0.000000 14 H 1.091141 1.774224 1.768275 0.000000 15 C 4.574194 5.023272 5.189118 4.961671 0.000000 16 H 5.603445 5.966803 6.222769 6.015530 1.090091 17 H 4.723094 5.343037 5.317775 4.906227 1.088571 18 H 4.306362 4.802517 4.724603 4.867405 1.085317 19 O 4.327339 4.207632 5.109010 4.911995 2.449132 20 O 4.258292 4.152354 4.804524 5.067811 2.755532 21 O 2.425411 3.369404 2.676747 2.711819 3.008947 22 H 2.620549 3.594063 2.464415 3.034073 3.695807 16 17 18 19 20 16 H 0.000000 17 H 1.775331 0.000000 18 H 1.772928 1.757558 0.000000 19 O 2.690503 3.390439 2.724710 0.000000 20 O 3.030805 3.780604 2.503031 1.297871 0.000000 21 O 4.078748 2.834798 2.640907 4.100155 4.003520 22 H 4.713176 3.575288 3.092815 4.743338 4.411385 21 22 21 O 0.000000 22 H 0.957353 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.064353 -0.906968 -0.639493 2 6 0 2.049538 -1.056441 -1.005862 3 1 0 1.999080 -0.718443 -2.040878 4 1 0 1.825122 -2.121861 -0.978825 5 6 0 1.052775 -0.305555 -0.137964 6 6 0 -0.347756 -0.401664 -0.752261 7 1 0 -0.311759 0.112473 -1.714525 8 1 0 -0.550942 -1.454657 -0.963090 9 6 0 -1.524545 0.131823 0.053925 10 1 0 -1.228979 1.056418 0.557595 11 6 0 -2.720874 0.410327 -0.843445 12 1 0 -2.494763 1.206999 -1.552867 13 1 0 -3.581254 0.724636 -0.250231 14 1 0 -2.998305 -0.487243 -1.398411 15 6 0 1.149134 -0.725093 1.314588 16 1 0 2.181138 -0.646783 1.656834 17 1 0 0.818679 -1.757897 1.409994 18 1 0 0.515978 -0.112440 1.948374 19 8 0 1.513984 1.098390 -0.279163 20 8 0 0.996666 1.925469 0.576868 21 8 0 -1.842902 -0.860743 1.026359 22 1 0 -2.529967 -0.519558 1.599124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2283035 1.0942087 1.0226067 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5661803828 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5512835302 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006223 0.000193 0.000244 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048993771 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000036543 -0.000028290 -0.000021085 2 6 0.000081858 -0.000022260 -0.000077051 3 1 0.000015617 -0.000014335 0.000065101 4 1 0.000030067 0.000058932 -0.000017647 5 6 -0.000193019 -0.000118795 -0.000069102 6 6 0.000046200 0.000131811 0.000038678 7 1 -0.000004741 0.000011770 0.000064648 8 1 0.000016903 0.000054707 0.000000005 9 6 0.000008069 -0.000023220 -0.000177748 10 1 -0.000015485 -0.000092904 0.000013582 11 6 -0.000022146 -0.000014466 0.000004650 12 1 -0.000020658 -0.000022576 0.000042614 13 1 0.000034659 -0.000025077 -0.000039693 14 1 0.000027918 0.000064532 0.000018279 15 6 0.000082402 0.000112120 0.000017155 16 1 -0.000064714 -0.000021827 -0.000031077 17 1 0.000000906 0.000071009 -0.000036528 18 1 0.000027690 -0.000019816 0.000001208 19 8 0.000023150 0.000069869 0.000136832 20 8 0.000018004 -0.000161905 -0.000011707 21 8 -0.000184441 0.000087799 0.000149375 22 1 0.000128303 -0.000097080 -0.000070490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193019 RMS 0.000071964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000216119 RMS 0.000051598 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.06D-06 DEPred=-3.05D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 6.9118D-01 1.0548D-01 Trust test= 1.33D+00 RLast= 3.52D-02 DXMaxT set to 4.11D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00105 0.00328 0.00352 0.00405 0.00472 Eigenvalues --- 0.00693 0.01164 0.03374 0.04216 0.04516 Eigenvalues --- 0.04784 0.05235 0.05524 0.05563 0.05572 Eigenvalues --- 0.05608 0.05714 0.05830 0.06720 0.07584 Eigenvalues --- 0.07878 0.09212 0.12727 0.15749 0.15846 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16024 0.16039 0.16371 0.16813 0.16972 Eigenvalues --- 0.18941 0.19818 0.24561 0.27889 0.29044 Eigenvalues --- 0.29451 0.29952 0.32054 0.33184 0.33860 Eigenvalues --- 0.33979 0.33998 0.34066 0.34108 0.34122 Eigenvalues --- 0.34185 0.34228 0.34270 0.34377 0.34996 Eigenvalues --- 0.36423 0.37485 0.40971 0.54725 0.59426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.61578375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03842 0.06997 -0.05920 -0.03567 -0.01351 Iteration 1 RMS(Cart)= 0.00557983 RMS(Int)= 0.00001585 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00005 0.00008 -0.00015 -0.00007 2.05828 R2 2.05975 -0.00007 0.00009 -0.00019 -0.00010 2.05966 R3 2.05817 -0.00006 0.00007 -0.00019 -0.00012 2.05805 R4 2.87252 0.00009 -0.00005 0.00017 0.00011 2.87263 R5 2.89571 -0.00005 0.00012 -0.00021 -0.00008 2.89563 R6 2.86292 -0.00004 0.00011 -0.00002 0.00009 2.86301 R7 2.80528 -0.00012 -0.00001 -0.00055 -0.00056 2.80472 R8 2.06282 -0.00006 0.00008 -0.00018 -0.00010 2.06272 R9 2.06537 -0.00006 0.00008 -0.00022 -0.00014 2.06522 R10 2.87796 -0.00004 0.00007 -0.00003 0.00004 2.87800 R11 2.06657 -0.00009 0.00005 -0.00038 -0.00033 2.06624 R12 2.87465 -0.00003 0.00003 -0.00020 -0.00016 2.87448 R13 2.69388 0.00008 0.00006 0.00015 0.00021 2.69409 R14 2.06066 -0.00005 0.00008 -0.00016 -0.00007 2.06059 R15 2.06227 -0.00005 0.00008 -0.00015 -0.00007 2.06220 R16 2.06196 -0.00007 0.00009 -0.00023 -0.00013 2.06182 R17 2.05997 -0.00007 0.00010 -0.00020 -0.00010 2.05987 R18 2.05710 -0.00008 0.00005 -0.00032 -0.00028 2.05683 R19 2.05095 -0.00003 0.00014 0.00001 0.00015 2.05110 R20 2.45262 -0.00015 0.00030 -0.00004 0.00026 2.45288 R21 1.80914 -0.00017 0.00017 -0.00032 -0.00016 1.80898 A1 1.89650 -0.00002 0.00001 -0.00003 -0.00002 1.89648 A2 1.89427 -0.00002 0.00004 -0.00016 -0.00012 1.89415 A3 1.92954 0.00003 -0.00006 0.00002 -0.00004 1.92951 A4 1.89376 -0.00001 0.00006 -0.00003 0.00003 1.89379 A5 1.93760 0.00003 0.00004 0.00030 0.00034 1.93794 A6 1.91127 0.00000 -0.00010 -0.00010 -0.00019 1.91108 A7 1.91713 -0.00004 0.00005 0.00013 0.00018 1.91731 A8 1.94865 0.00002 0.00004 0.00005 0.00009 1.94874 A9 1.78150 0.00002 -0.00012 -0.00006 -0.00019 1.78131 A10 2.00990 0.00006 0.00006 0.00045 0.00051 2.01041 A11 1.88089 0.00004 0.00023 0.00085 0.00107 1.88196 A12 1.91063 -0.00011 -0.00027 -0.00147 -0.00174 1.90889 A13 1.86890 -0.00007 -0.00003 -0.00024 -0.00028 1.86862 A14 1.88354 -0.00007 0.00006 -0.00046 -0.00040 1.88314 A15 2.06241 0.00022 -0.00009 0.00102 0.00092 2.06334 A16 1.86488 0.00004 0.00000 -0.00002 -0.00002 1.86486 A17 1.90406 -0.00007 0.00006 0.00021 0.00027 1.90434 A18 1.87125 -0.00007 0.00002 -0.00060 -0.00058 1.87068 A19 1.90830 -0.00001 0.00009 -0.00009 0.00000 1.90830 A20 1.93858 -0.00001 -0.00007 0.00010 0.00003 1.93861 A21 1.86477 0.00005 -0.00024 0.00018 -0.00006 1.86471 A22 1.90653 0.00002 0.00002 0.00003 0.00005 1.90658 A23 1.91225 -0.00002 0.00019 -0.00021 -0.00001 1.91224 A24 1.93291 -0.00003 0.00000 -0.00002 -0.00002 1.93289 A25 1.93314 0.00001 -0.00008 -0.00005 -0.00012 1.93302 A26 1.93060 0.00002 -0.00007 0.00013 0.00006 1.93066 A27 1.92772 -0.00002 0.00011 -0.00009 0.00002 1.92774 A28 1.88252 -0.00002 0.00004 -0.00002 0.00002 1.88254 A29 1.89950 0.00000 0.00001 0.00003 0.00004 1.89954 A30 1.88908 0.00000 -0.00001 -0.00001 -0.00002 1.88906 A31 1.91914 -0.00002 -0.00003 -0.00026 -0.00029 1.91885 A32 1.90441 -0.00001 0.00020 0.00032 0.00053 1.90494 A33 1.94601 0.00002 -0.00023 -0.00028 -0.00051 1.94550 A34 1.90502 0.00001 0.00010 0.00034 0.00044 1.90546 A35 1.90541 0.00000 -0.00005 -0.00008 -0.00014 1.90527 A36 1.88315 -0.00001 0.00002 -0.00002 -0.00001 1.88314 A37 1.99996 -0.00018 -0.00045 -0.00050 -0.00095 1.99901 A38 1.89679 0.00001 -0.00013 0.00008 -0.00005 1.89674 D1 3.03566 -0.00001 -0.00106 -0.00385 -0.00491 3.03074 D2 -0.99581 0.00006 -0.00092 -0.00310 -0.00402 -0.99983 D3 1.04358 -0.00005 -0.00128 -0.00483 -0.00611 1.03747 D4 0.92951 -0.00002 -0.00107 -0.00402 -0.00509 0.92442 D5 -3.10196 0.00005 -0.00093 -0.00327 -0.00420 -3.10616 D6 -1.06257 -0.00005 -0.00129 -0.00500 -0.00629 -1.06885 D7 -1.16121 -0.00002 -0.00111 -0.00410 -0.00521 -1.16642 D8 1.09051 0.00005 -0.00096 -0.00336 -0.00432 1.08619 D9 3.12990 -0.00005 -0.00132 -0.00508 -0.00641 3.12350 D10 -1.11971 0.00001 -0.00063 -0.00597 -0.00660 -1.12631 D11 0.88239 -0.00001 -0.00061 -0.00634 -0.00695 0.87543 D12 3.00705 0.00000 -0.00061 -0.00679 -0.00740 2.99965 D13 2.94565 -0.00003 -0.00077 -0.00652 -0.00728 2.93836 D14 -1.33544 -0.00006 -0.00075 -0.00689 -0.00764 -1.34308 D15 0.78922 -0.00004 -0.00075 -0.00734 -0.00809 0.78113 D16 0.80772 0.00004 -0.00063 -0.00555 -0.00619 0.80153 D17 2.80982 0.00002 -0.00062 -0.00592 -0.00654 2.80327 D18 -1.34871 0.00003 -0.00061 -0.00637 -0.00699 -1.35570 D19 0.91609 -0.00002 -0.00027 -0.00250 -0.00276 0.91333 D20 -1.17279 -0.00002 -0.00050 -0.00295 -0.00345 -1.17624 D21 3.03204 -0.00002 -0.00051 -0.00296 -0.00347 3.02857 D22 3.11786 -0.00001 -0.00012 -0.00190 -0.00201 3.11584 D23 1.02898 0.00000 -0.00035 -0.00235 -0.00270 1.02628 D24 -1.04938 -0.00001 -0.00036 -0.00236 -0.00272 -1.05210 D25 -1.04342 0.00000 0.00001 -0.00160 -0.00159 -1.04501 D26 -3.13230 0.00000 -0.00022 -0.00206 -0.00227 -3.13457 D27 1.07253 0.00000 -0.00023 -0.00207 -0.00229 1.07023 D28 -2.91126 0.00000 -0.00131 -0.00913 -0.01044 -2.92170 D29 1.35325 0.00001 -0.00140 -0.00957 -0.01097 1.34228 D30 -0.84463 -0.00001 -0.00145 -0.00974 -0.01119 -0.85582 D31 0.69104 0.00000 -0.00012 0.00012 0.00001 0.69104 D32 2.79632 0.00001 -0.00007 0.00016 0.00009 2.79641 D33 -1.37704 0.00000 -0.00026 0.00031 0.00005 -1.37698 D34 -1.44774 -0.00002 -0.00005 -0.00050 -0.00055 -1.44829 D35 0.65754 -0.00001 0.00000 -0.00046 -0.00046 0.65708 D36 2.76737 -0.00002 -0.00019 -0.00031 -0.00050 2.76687 D37 2.82195 0.00001 -0.00009 -0.00027 -0.00036 2.82159 D38 -1.35596 0.00002 -0.00004 -0.00023 -0.00027 -1.35623 D39 0.75387 0.00001 -0.00023 -0.00007 -0.00031 0.75356 D40 -1.12511 0.00002 -0.00017 -0.00004 -0.00021 -1.12532 D41 3.07170 0.00001 -0.00012 -0.00008 -0.00020 3.07151 D42 0.98065 0.00001 -0.00013 -0.00010 -0.00023 0.98042 D43 0.98122 0.00001 -0.00008 -0.00007 -0.00015 0.98107 D44 -1.10516 0.00000 -0.00003 -0.00011 -0.00014 -1.10529 D45 3.08697 0.00000 -0.00004 -0.00013 -0.00017 3.08680 D46 3.08888 -0.00002 0.00017 -0.00032 -0.00015 3.08873 D47 1.00250 -0.00002 0.00022 -0.00035 -0.00013 1.00237 D48 -1.08855 -0.00002 0.00021 -0.00037 -0.00016 -1.08872 D49 3.05502 0.00000 -0.00006 -0.00110 -0.00116 3.05386 D50 0.98953 0.00000 -0.00013 -0.00099 -0.00112 0.98841 D51 -1.11473 0.00000 -0.00029 -0.00088 -0.00117 -1.11589 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.021002 0.001800 NO RMS Displacement 0.005582 0.001200 NO Predicted change in Energy=-1.218286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076395 -1.045831 -0.364197 2 6 0 2.059681 -1.327205 -0.635233 3 1 0 1.988175 -1.372014 -1.721885 4 1 0 1.856598 -2.319195 -0.234246 5 6 0 1.060718 -0.334438 -0.063143 6 6 0 -0.345184 -0.652825 -0.582774 7 1 0 -0.330717 -0.495520 -1.662825 8 1 0 -0.530168 -1.717584 -0.420196 9 6 0 -1.522907 0.104939 0.015724 10 1 0 -1.240004 1.149626 0.171066 11 6 0 -2.734901 0.044942 -0.901469 12 1 0 -2.532997 0.557322 -1.842588 13 1 0 -3.594440 0.528802 -0.434630 14 1 0 -3.000713 -0.991555 -1.114670 15 6 0 1.181869 -0.224444 1.443036 16 1 0 2.216972 -0.023028 1.719032 17 1 0 0.867244 -1.162830 1.895930 18 1 0 0.548371 0.564459 1.835969 19 8 0 1.497877 0.939574 -0.686537 20 8 0 0.967050 2.003953 -0.166787 21 8 0 -1.810023 -0.503829 1.272488 22 1 0 -2.496234 0.001690 1.708300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089192 0.000000 3 H 1.770292 1.089923 0.000000 4 H 1.768120 1.089072 1.768484 0.000000 5 C 2.158626 1.520131 2.165217 2.145218 0.000000 6 C 3.451005 2.498182 2.694322 2.783183 1.532301 7 H 3.687505 2.731602 2.479716 3.186060 2.126270 8 H 3.669017 2.627918 2.855848 2.468434 2.138107 9 C 4.756279 3.912763 4.186690 4.166529 2.621906 10 H 4.872149 4.203894 4.512546 4.667541 2.747840 11 C 5.937139 4.994165 4.998830 5.207321 3.905566 12 H 6.018390 5.108996 4.917103 5.489049 4.108095 13 H 6.854522 5.954333 6.036200 6.153459 4.749071 14 H 6.123512 5.094124 5.040086 5.111873 4.246497 15 C 2.744084 2.511142 3.461758 2.767041 1.515042 16 H 2.474788 2.695956 3.702974 3.036041 2.147102 17 H 3.162627 2.802804 3.793261 2.617948 2.135798 18 H 3.718154 3.459665 4.298986 3.783214 2.162670 19 O 2.556845 2.335924 2.579879 3.309505 1.484195 20 O 3.713420 3.536933 3.854630 4.414233 2.342560 21 O 5.181658 4.392260 4.913891 4.360035 3.170766 22 H 6.037114 5.292870 5.810607 5.301617 3.987845 6 7 8 9 10 6 C 0.000000 7 H 1.091543 0.000000 8 H 1.092869 1.754237 0.000000 9 C 1.522970 2.144620 2.120648 0.000000 10 H 2.148908 2.626112 3.012367 1.093406 0.000000 11 C 2.509820 2.579121 2.863384 1.521109 2.146014 12 H 2.799663 2.447616 3.348092 2.162928 2.465249 13 H 3.460614 3.634499 3.799503 2.161880 2.509114 14 H 2.729374 2.770451 2.667021 2.159630 3.055792 15 C 2.572801 3.465223 2.938056 3.075959 3.061282 16 H 3.501371 4.260391 3.872286 4.111487 3.965098 17 H 2.806075 3.813811 2.761332 3.294728 3.572549 18 H 2.851409 3.760042 3.385447 2.795468 2.512491 19 O 2.437904 2.521189 3.353267 3.211686 2.876734 20 O 2.992235 3.188996 4.019417 3.136790 2.390629 21 O 2.368533 3.287017 2.444670 1.425653 2.066873 22 H 3.210051 4.037471 3.369246 1.955208 2.293242 11 12 13 14 15 11 C 0.000000 12 H 1.090415 0.000000 13 H 1.091268 1.763468 0.000000 14 H 1.091071 1.774160 1.768178 0.000000 15 C 4.572785 5.020628 5.187112 4.962289 0.000000 16 H 5.602918 5.965245 6.222160 6.015991 1.090037 17 H 4.718009 5.338265 5.310343 4.904502 1.088426 18 H 4.306198 4.798610 4.724380 4.870672 1.085396 19 O 4.331625 4.210762 5.115064 4.914252 2.447423 20 O 4.252285 4.141422 4.801562 5.061095 2.757432 21 O 2.425415 3.369337 2.676700 2.711853 3.009744 22 H 2.621016 3.594285 2.464964 3.034830 3.694583 16 17 18 19 20 16 H 0.000000 17 H 1.775446 0.000000 18 H 1.772863 1.757499 0.000000 19 O 2.688952 3.389239 2.721270 0.000000 20 O 3.037642 3.780645 2.501693 1.298006 0.000000 21 O 4.080105 2.826786 2.649674 4.106506 4.009066 22 H 4.713283 3.564309 3.098811 4.750558 4.418070 21 22 21 O 0.000000 22 H 0.957271 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.063836 -0.901700 -0.649359 2 6 0 2.048533 -1.048066 -1.015524 3 1 0 1.996915 -0.702398 -2.047891 4 1 0 1.823890 -2.113541 -0.996095 5 6 0 1.053116 -0.303649 -0.140431 6 6 0 -0.347100 -0.388510 -0.756985 7 1 0 -0.310032 0.141979 -1.710229 8 1 0 -0.550182 -1.437637 -0.986012 9 6 0 -1.525055 0.130471 0.056967 10 1 0 -1.230364 1.045922 0.577201 11 6 0 -2.720256 0.424481 -0.836803 12 1 0 -2.493394 1.233693 -1.531579 13 1 0 -3.581510 0.727926 -0.239284 14 1 0 -2.996652 -0.463098 -1.407982 15 6 0 1.147373 -0.738459 1.307812 16 1 0 2.179834 -0.668945 1.650411 17 1 0 0.811000 -1.770058 1.393407 18 1 0 0.517812 -0.128190 1.947584 19 8 0 1.519960 1.099741 -0.264473 20 8 0 0.994550 1.920341 0.593070 21 8 0 -1.844425 -0.879275 1.011380 22 1 0 -2.531508 -0.548021 1.589788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2288497 1.0946407 1.0216767 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5612844680 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5463861210 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005896 0.000236 0.000217 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048996405 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000018341 -0.000015219 -0.000003775 2 6 0.000038798 -0.000023273 -0.000023840 3 1 0.000001302 0.000004404 0.000031649 4 1 0.000016327 0.000017923 -0.000013856 5 6 -0.000100890 -0.000090310 -0.000014476 6 6 0.000039611 0.000087410 0.000056903 7 1 -0.000023946 0.000006556 0.000031604 8 1 0.000005297 -0.000001079 -0.000013241 9 6 0.000024766 -0.000020886 -0.000115671 10 1 0.000000686 -0.000021775 0.000018165 11 6 -0.000014890 -0.000009995 -0.000003478 12 1 -0.000021163 -0.000012097 0.000015772 13 1 0.000021349 -0.000013487 -0.000026632 14 1 0.000015014 0.000019659 0.000006814 15 6 0.000009324 0.000058297 -0.000001825 16 1 -0.000040583 -0.000020227 0.000000558 17 1 0.000005506 0.000004288 0.000002901 18 1 0.000075688 -0.000016023 0.000012162 19 8 -0.000084032 0.000262423 0.000110390 20 8 0.000104546 -0.000196362 -0.000110772 21 8 -0.000123146 0.000037260 0.000077710 22 1 0.000068777 -0.000057487 -0.000037061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262423 RMS 0.000061526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000250810 RMS 0.000041718 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.63D-06 DEPred=-1.22D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 6.9118D-01 1.0097D-01 Trust test= 2.16D+00 RLast= 3.37D-02 DXMaxT set to 4.11D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00331 0.00352 0.00407 0.00486 Eigenvalues --- 0.00689 0.01164 0.03397 0.04347 0.04648 Eigenvalues --- 0.04784 0.05240 0.05502 0.05562 0.05570 Eigenvalues --- 0.05608 0.05719 0.05906 0.06868 0.07690 Eigenvalues --- 0.07988 0.09256 0.12804 0.15778 0.15898 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16012 Eigenvalues --- 0.16035 0.16149 0.16378 0.16819 0.16887 Eigenvalues --- 0.19128 0.19997 0.23914 0.28001 0.29159 Eigenvalues --- 0.29412 0.29915 0.32265 0.32804 0.33915 Eigenvalues --- 0.33977 0.34016 0.34057 0.34087 0.34162 Eigenvalues --- 0.34191 0.34256 0.34281 0.34433 0.34963 Eigenvalues --- 0.35601 0.39640 0.43688 0.53752 0.62824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.47360970D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67686 -0.65206 0.00936 -0.04371 0.00954 Iteration 1 RMS(Cart)= 0.00795156 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00002 -0.00004 -0.00004 -0.00008 2.05819 R2 2.05966 -0.00003 -0.00006 -0.00006 -0.00012 2.05954 R3 2.05805 -0.00002 -0.00007 -0.00004 -0.00011 2.05794 R4 2.87263 0.00004 0.00001 0.00008 0.00010 2.87273 R5 2.89563 0.00000 -0.00006 -0.00011 -0.00017 2.89546 R6 2.86301 0.00002 0.00005 0.00020 0.00024 2.86326 R7 2.80472 0.00006 -0.00030 0.00010 -0.00020 2.80453 R8 2.06272 -0.00003 -0.00006 -0.00006 -0.00012 2.06259 R9 2.06522 0.00000 -0.00009 0.00002 -0.00006 2.06516 R10 2.87800 -0.00004 0.00001 -0.00014 -0.00012 2.87787 R11 2.06624 -0.00002 -0.00024 -0.00006 -0.00030 2.06594 R12 2.87448 0.00000 -0.00016 0.00003 -0.00013 2.87435 R13 2.69409 0.00005 0.00018 0.00012 0.00030 2.69439 R14 2.06059 -0.00002 -0.00004 -0.00004 -0.00008 2.06050 R15 2.06220 -0.00003 -0.00004 -0.00008 -0.00012 2.06208 R16 2.06182 -0.00002 -0.00008 -0.00002 -0.00011 2.06172 R17 2.05987 -0.00004 -0.00005 -0.00010 -0.00015 2.05972 R18 2.05683 -0.00001 -0.00018 -0.00001 -0.00020 2.05663 R19 2.05110 -0.00005 0.00010 -0.00001 0.00009 2.05119 R20 2.45288 -0.00025 0.00031 -0.00039 -0.00007 2.45280 R21 1.80898 -0.00009 -0.00008 -0.00014 -0.00022 1.80876 A1 1.89648 0.00000 0.00001 0.00004 0.00004 1.89652 A2 1.89415 -0.00001 -0.00006 -0.00007 -0.00013 1.89402 A3 1.92951 0.00001 -0.00006 -0.00001 -0.00008 1.92943 A4 1.89379 -0.00001 0.00004 0.00002 0.00006 1.89385 A5 1.93794 -0.00001 0.00023 0.00001 0.00024 1.93818 A6 1.91108 0.00001 -0.00015 0.00002 -0.00014 1.91095 A7 1.91731 -0.00004 0.00008 -0.00032 -0.00024 1.91707 A8 1.94874 -0.00002 0.00002 -0.00027 -0.00026 1.94848 A9 1.78131 0.00002 -0.00019 -0.00009 -0.00028 1.78103 A10 2.01041 0.00007 0.00045 0.00042 0.00088 2.01128 A11 1.88196 0.00000 0.00075 0.00070 0.00145 1.88341 A12 1.90889 -0.00003 -0.00118 -0.00047 -0.00165 1.90724 A13 1.86862 -0.00005 -0.00025 -0.00006 -0.00031 1.86831 A14 1.88314 -0.00006 -0.00024 -0.00028 -0.00052 1.88262 A15 2.06334 0.00021 0.00066 0.00096 0.00162 2.06495 A16 1.86486 0.00003 0.00000 -0.00025 -0.00025 1.86461 A17 1.90434 -0.00008 0.00013 -0.00012 0.00001 1.90434 A18 1.87068 -0.00006 -0.00035 -0.00035 -0.00070 1.86997 A19 1.90830 0.00000 0.00005 0.00016 0.00021 1.90851 A20 1.93861 -0.00004 -0.00003 -0.00024 -0.00026 1.93835 A21 1.86471 0.00005 -0.00004 -0.00020 -0.00024 1.86447 A22 1.90658 0.00003 0.00004 0.00032 0.00036 1.90694 A23 1.91224 -0.00001 0.00005 0.00004 0.00009 1.91233 A24 1.93289 -0.00003 -0.00007 -0.00009 -0.00016 1.93273 A25 1.93302 0.00002 -0.00012 0.00012 0.00000 1.93302 A26 1.93066 0.00001 0.00001 0.00006 0.00007 1.93073 A27 1.92774 -0.00002 0.00004 -0.00009 -0.00004 1.92770 A28 1.88254 -0.00002 0.00003 -0.00006 -0.00003 1.88251 A29 1.89954 0.00000 0.00004 -0.00003 0.00001 1.89955 A30 1.88906 0.00000 0.00000 -0.00001 -0.00001 1.88905 A31 1.91885 0.00000 -0.00024 -0.00016 -0.00040 1.91845 A32 1.90494 0.00000 0.00039 0.00042 0.00082 1.90575 A33 1.94550 0.00005 -0.00040 0.00011 -0.00029 1.94521 A34 1.90546 -0.00001 0.00032 -0.00005 0.00028 1.90573 A35 1.90527 -0.00003 -0.00007 -0.00053 -0.00060 1.90468 A36 1.88314 -0.00001 0.00001 0.00021 0.00022 1.88336 A37 1.99901 0.00004 -0.00073 -0.00002 -0.00075 1.99826 A38 1.89674 0.00001 -0.00013 0.00004 -0.00010 1.89664 D1 3.03074 -0.00002 -0.00348 -0.00175 -0.00522 3.02552 D2 -0.99983 0.00003 -0.00280 -0.00166 -0.00445 -1.00429 D3 1.03747 -0.00001 -0.00426 -0.00237 -0.00664 1.03083 D4 0.92442 -0.00002 -0.00360 -0.00179 -0.00538 0.91904 D5 -3.10616 0.00003 -0.00292 -0.00170 -0.00461 -3.11077 D6 -1.06885 -0.00001 -0.00438 -0.00241 -0.00679 -1.07565 D7 -1.16642 -0.00002 -0.00369 -0.00183 -0.00552 -1.17194 D8 1.08619 0.00003 -0.00301 -0.00174 -0.00475 1.08144 D9 3.12350 -0.00001 -0.00448 -0.00246 -0.00693 3.11656 D10 -1.12631 0.00000 -0.00407 -0.00535 -0.00942 -1.13573 D11 0.87543 -0.00002 -0.00431 -0.00580 -0.01012 0.86532 D12 2.99965 0.00000 -0.00452 -0.00583 -0.01034 2.98930 D13 2.93836 0.00001 -0.00453 -0.00504 -0.00957 2.92879 D14 -1.34308 -0.00001 -0.00477 -0.00550 -0.01026 -1.35335 D15 0.78113 0.00001 -0.00497 -0.00552 -0.01049 0.77064 D16 0.80153 0.00000 -0.00388 -0.00525 -0.00913 0.79240 D17 2.80327 -0.00002 -0.00412 -0.00570 -0.00982 2.79345 D18 -1.35570 0.00000 -0.00432 -0.00573 -0.01005 -1.36575 D19 0.91333 -0.00001 -0.00193 -0.00380 -0.00574 0.90759 D20 -1.17624 0.00000 -0.00243 -0.00391 -0.00633 -1.18257 D21 3.02857 -0.00002 -0.00245 -0.00451 -0.00696 3.02162 D22 3.11584 -0.00003 -0.00143 -0.00414 -0.00557 3.11028 D23 1.02628 -0.00001 -0.00192 -0.00424 -0.00616 1.02011 D24 -1.05210 -0.00004 -0.00195 -0.00484 -0.00678 -1.05889 D25 -1.04501 0.00000 -0.00104 -0.00328 -0.00432 -1.04933 D26 -3.13457 0.00001 -0.00153 -0.00339 -0.00492 -3.13949 D27 1.07023 -0.00001 -0.00156 -0.00399 -0.00554 1.06469 D28 -2.92170 -0.00001 -0.00813 -0.00686 -0.01499 -2.93669 D29 1.34228 0.00003 -0.00842 -0.00674 -0.01516 1.32713 D30 -0.85582 -0.00004 -0.00871 -0.00742 -0.01613 -0.87195 D31 0.69104 0.00000 -0.00027 0.00005 -0.00022 0.69082 D32 2.79641 0.00001 -0.00020 0.00040 0.00020 2.79661 D33 -1.37698 -0.00002 -0.00033 0.00003 -0.00030 -1.37728 D34 -1.44829 -0.00002 -0.00054 -0.00048 -0.00102 -1.44931 D35 0.65708 -0.00001 -0.00047 -0.00013 -0.00060 0.65648 D36 2.76687 -0.00004 -0.00060 -0.00050 -0.00110 2.76577 D37 2.82159 0.00002 -0.00042 0.00005 -0.00036 2.82123 D38 -1.35623 0.00003 -0.00035 0.00041 0.00005 -1.35618 D39 0.75356 0.00000 -0.00048 0.00003 -0.00045 0.75312 D40 -1.12532 0.00001 -0.00012 -0.00032 -0.00044 -1.12576 D41 3.07151 0.00001 -0.00009 -0.00036 -0.00045 3.07106 D42 0.98042 0.00001 -0.00012 -0.00033 -0.00045 0.97997 D43 0.98107 0.00000 -0.00005 -0.00006 -0.00011 0.98095 D44 -1.10529 0.00000 -0.00002 -0.00011 -0.00012 -1.10542 D45 3.08680 0.00000 -0.00005 -0.00008 -0.00012 3.08668 D46 3.08873 -0.00001 -0.00001 0.00014 0.00013 3.08886 D47 1.00237 -0.00001 0.00002 0.00010 0.00012 1.00249 D48 -1.08872 -0.00001 -0.00001 0.00013 0.00012 -1.08860 D49 3.05386 0.00002 -0.00072 -0.00051 -0.00123 3.05263 D50 0.98841 0.00000 -0.00079 -0.00061 -0.00139 0.98702 D51 -1.11589 -0.00002 -0.00082 -0.00098 -0.00180 -1.11769 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.030189 0.001800 NO RMS Displacement 0.007957 0.001200 NO Predicted change in Energy=-1.066035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.075962 -1.048748 -0.364474 2 6 0 2.058478 -1.330494 -0.632044 3 1 0 1.984949 -1.381597 -1.718220 4 1 0 1.855083 -2.319821 -0.224834 5 6 0 1.061727 -0.333329 -0.063624 6 6 0 -0.344152 -0.648712 -0.584882 7 1 0 -0.329690 -0.484376 -1.663820 8 1 0 -0.528019 -1.714710 -0.429538 9 6 0 -1.523519 0.102739 0.018156 10 1 0 -1.242673 1.146612 0.181392 11 6 0 -2.734609 0.046768 -0.900375 12 1 0 -2.533088 0.566361 -1.837564 13 1 0 -3.595553 0.525329 -0.430816 14 1 0 -2.997954 -0.988691 -1.121254 15 6 0 1.181946 -0.219896 1.442505 16 1 0 2.218429 -0.026563 1.718780 17 1 0 0.858341 -1.153564 1.898563 18 1 0 0.555549 0.576471 1.831885 19 8 0 1.505349 0.938005 -0.687673 20 8 0 0.963585 2.003507 -0.181794 21 8 0 -1.810487 -0.515996 1.270254 22 1 0 -2.496990 -0.014285 1.709742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089150 0.000000 3 H 1.770233 1.089861 0.000000 4 H 1.767957 1.089017 1.768426 0.000000 5 C 2.158582 1.520182 2.165385 2.145123 0.000000 6 C 3.450476 2.497936 2.691893 2.785476 1.532211 7 H 3.688534 2.735658 2.483047 3.195743 2.125908 8 H 3.665572 2.622709 2.843709 2.467233 2.137615 9 C 4.756843 3.912495 4.186598 4.164468 2.623040 10 H 4.875263 4.206582 4.518619 4.666612 2.749640 11 C 5.937178 4.994251 4.998333 5.207915 3.905995 12 H 6.019968 5.112125 4.921529 5.494269 4.108406 13 H 6.855015 5.954212 6.036206 6.151970 4.749987 14 H 6.121175 5.091529 5.033893 5.111502 4.246068 15 C 2.745809 2.511074 3.461870 2.764565 1.515171 16 H 2.473899 2.692990 3.701837 3.027984 2.146865 17 H 3.170200 2.806351 3.795045 2.619631 2.136429 18 H 3.717233 3.459229 4.298891 3.782512 2.162616 19 O 2.553130 2.335623 2.583137 3.309073 1.484091 20 O 3.716419 3.537949 3.855220 4.414498 2.341879 21 O 5.180111 4.387601 4.907707 4.350343 3.172099 22 H 6.035750 5.288541 5.805881 5.291373 3.988870 6 7 8 9 10 6 C 0.000000 7 H 1.091477 0.000000 8 H 1.092836 1.753998 0.000000 9 C 1.522905 2.144521 2.120039 0.000000 10 H 2.148884 2.626494 3.011831 1.093248 0.000000 11 C 2.509485 2.578487 2.862434 1.521043 2.146101 12 H 2.799474 2.447284 3.347555 2.162839 2.465370 13 H 3.460306 3.633959 3.798360 2.161824 2.509349 14 H 2.728726 2.769177 2.665737 2.159498 3.055718 15 C 2.573549 3.464714 2.943296 3.074476 3.055573 16 H 3.501535 4.259635 3.874027 4.112301 3.964736 17 H 2.805061 3.814421 2.767117 3.284431 3.557210 18 H 2.855048 3.758856 3.396714 2.799386 2.506549 19 O 2.439034 2.518611 3.352330 3.220233 2.889709 20 O 2.984447 3.171518 4.013901 3.136652 2.394525 21 O 2.368393 3.286723 2.443549 1.425810 2.066953 22 H 3.209752 4.037214 3.368205 1.955200 2.292781 11 12 13 14 15 11 C 0.000000 12 H 1.090372 0.000000 13 H 1.091206 1.763365 0.000000 14 H 1.091014 1.774087 1.768073 0.000000 15 C 4.571608 5.017821 5.185478 4.963413 0.000000 16 H 5.603387 5.964567 6.223161 6.016821 1.089956 17 H 4.710005 5.330908 5.299232 4.900765 1.088322 18 H 4.309405 4.796315 4.728010 4.878334 1.085445 19 O 4.337832 4.215370 5.124009 4.917305 2.446013 20 O 4.245213 4.127189 4.799246 5.052685 2.762163 21 O 2.425353 3.369300 2.676650 2.711610 3.011976 22 H 2.621622 3.594695 2.465768 3.035617 3.694355 16 17 18 19 20 16 H 0.000000 17 H 1.775469 0.000000 18 H 1.772460 1.757598 0.000000 19 O 2.688846 3.388495 2.716800 0.000000 20 O 3.050901 3.782335 2.501565 1.297966 0.000000 21 O 4.083244 2.814944 2.665903 4.116110 4.018932 22 H 4.715444 3.548501 3.111576 4.761636 4.430008 21 22 21 O 0.000000 22 H 0.957157 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.062014 -0.896475 -0.663665 2 6 0 2.045845 -1.036382 -1.029825 3 1 0 1.993105 -0.678044 -2.057740 4 1 0 1.819290 -2.101550 -1.022970 5 6 0 1.053395 -0.301061 -0.143654 6 6 0 -0.346530 -0.369396 -0.762697 7 1 0 -0.308153 0.184263 -1.702543 8 1 0 -0.549740 -1.412412 -1.017873 9 6 0 -1.525986 0.128978 0.061769 10 1 0 -1.232488 1.030824 0.605575 11 6 0 -2.719331 0.444983 -0.826848 12 1 0 -2.491327 1.271514 -1.500473 13 1 0 -3.581994 0.732924 -0.223828 14 1 0 -2.994063 -0.427984 -1.420789 15 6 0 1.145433 -0.758835 1.297774 16 1 0 2.179069 -0.704619 1.639328 17 1 0 0.798589 -1.787936 1.369160 18 1 0 0.523699 -0.151219 1.947728 19 8 0 1.528719 1.101292 -0.243654 20 8 0 0.993401 1.913472 0.615715 21 8 0 -1.847176 -0.904885 0.989615 22 1 0 -2.534502 -0.588039 1.575568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2287963 1.0951403 1.0200503 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5126782989 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4977780905 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008480 0.000226 0.000494 Ang= -0.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048999190 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000009923 -0.000004454 0.000003048 2 6 0.000027823 -0.000002106 0.000015553 3 1 -0.000007707 0.000014081 -0.000009890 4 1 0.000000175 -0.000010953 -0.000004224 5 6 -0.000008108 -0.000093892 0.000042517 6 6 0.000028293 0.000036067 0.000026036 7 1 -0.000017402 -0.000003058 -0.000014720 8 1 -0.000008629 -0.000022098 -0.000016057 9 6 0.000033228 -0.000047105 -0.000013069 10 1 0.000011774 0.000037252 0.000009879 11 6 -0.000011583 0.000017617 -0.000006487 12 1 -0.000011498 0.000001091 -0.000008161 13 1 -0.000007261 0.000001733 -0.000005702 14 1 0.000007137 -0.000015975 0.000000578 15 6 -0.000044010 0.000003730 -0.000050908 16 1 0.000007836 -0.000005871 0.000033497 17 1 0.000013019 -0.000025481 0.000011187 18 1 0.000054841 0.000016259 0.000008900 19 8 -0.000122856 0.000270417 0.000058774 20 8 0.000102560 -0.000171720 -0.000103306 21 8 -0.000043344 0.000009414 0.000003307 22 1 -0.000014211 -0.000004947 0.000019248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270417 RMS 0.000051880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000225239 RMS 0.000030927 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.78D-06 DEPred=-1.07D-06 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 6.9118D-01 1.4142D-01 Trust test= 2.61D+00 RLast= 4.71D-02 DXMaxT set to 4.11D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00328 0.00352 0.00393 0.00473 Eigenvalues --- 0.00683 0.01165 0.03379 0.04321 0.04668 Eigenvalues --- 0.04789 0.05271 0.05498 0.05561 0.05576 Eigenvalues --- 0.05608 0.05724 0.05877 0.06828 0.07590 Eigenvalues --- 0.08007 0.09270 0.12764 0.15724 0.15898 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16032 Eigenvalues --- 0.16065 0.16253 0.16485 0.16759 0.16886 Eigenvalues --- 0.19092 0.19760 0.23024 0.28384 0.28991 Eigenvalues --- 0.29531 0.30105 0.32119 0.33386 0.33874 Eigenvalues --- 0.33974 0.34001 0.34067 0.34102 0.34164 Eigenvalues --- 0.34192 0.34237 0.34297 0.34480 0.35032 Eigenvalues --- 0.36481 0.39315 0.41705 0.53155 0.61618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.64050393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21929 -0.67571 0.27855 0.21353 -0.03567 Iteration 1 RMS(Cart)= 0.00227938 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00001 0.00002 -0.00001 0.00001 2.05820 R2 2.05954 0.00001 0.00002 -0.00001 0.00001 2.05955 R3 2.05794 0.00001 0.00002 0.00000 0.00002 2.05796 R4 2.87273 0.00002 0.00003 -0.00001 0.00003 2.87275 R5 2.89546 0.00003 0.00007 -0.00011 -0.00004 2.89542 R6 2.86326 0.00000 0.00001 -0.00015 -0.00013 2.86313 R7 2.80453 0.00010 0.00013 0.00026 0.00039 2.80492 R8 2.06259 0.00001 0.00001 0.00003 0.00004 2.06263 R9 2.06516 0.00002 0.00007 -0.00003 0.00004 2.06520 R10 2.87787 0.00003 -0.00006 0.00009 0.00003 2.87790 R11 2.06594 0.00004 0.00016 -0.00005 0.00011 2.06605 R12 2.87435 0.00003 0.00010 -0.00002 0.00008 2.87443 R13 2.69439 0.00003 -0.00008 0.00013 0.00005 2.69444 R14 2.06050 0.00001 0.00001 -0.00001 0.00000 2.06050 R15 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R16 2.06172 0.00001 0.00005 -0.00002 0.00002 2.06174 R17 2.05972 0.00002 0.00001 0.00003 0.00003 2.05975 R18 2.05663 0.00002 0.00011 -0.00003 0.00008 2.05671 R19 2.05119 -0.00002 -0.00008 0.00001 -0.00007 2.05113 R20 2.45280 -0.00023 -0.00034 -0.00004 -0.00038 2.45242 R21 1.80876 0.00002 0.00001 0.00000 0.00001 1.80878 A1 1.89652 0.00000 0.00000 0.00003 0.00002 1.89654 A2 1.89402 -0.00001 0.00002 -0.00001 0.00001 1.89403 A3 1.92943 0.00001 0.00007 0.00002 0.00009 1.92952 A4 1.89385 0.00000 -0.00002 0.00002 0.00000 1.89385 A5 1.93818 -0.00002 -0.00014 -0.00008 -0.00022 1.93795 A6 1.91095 0.00001 0.00007 0.00003 0.00010 1.91105 A7 1.91707 0.00000 -0.00004 0.00011 0.00007 1.91714 A8 1.94848 -0.00003 -0.00002 0.00001 -0.00001 1.94847 A9 1.78103 0.00001 0.00005 0.00001 0.00006 1.78109 A10 2.01128 0.00004 0.00001 0.00001 0.00002 2.01131 A11 1.88341 -0.00004 -0.00047 0.00003 -0.00044 1.88297 A12 1.90724 0.00001 0.00046 -0.00018 0.00029 1.90753 A13 1.86831 -0.00002 0.00002 -0.00001 0.00001 1.86832 A14 1.88262 -0.00001 0.00021 -0.00007 0.00014 1.88276 A15 2.06495 0.00008 -0.00006 0.00015 0.00009 2.06504 A16 1.86461 0.00000 -0.00008 -0.00005 -0.00014 1.86448 A17 1.90434 -0.00004 -0.00034 0.00006 -0.00028 1.90407 A18 1.86997 -0.00002 0.00025 -0.00009 0.00016 1.87013 A19 1.90851 0.00000 0.00001 -0.00002 -0.00002 1.90849 A20 1.93835 -0.00003 -0.00011 0.00000 -0.00011 1.93824 A21 1.86447 0.00005 0.00004 0.00032 0.00036 1.86483 A22 1.90694 0.00002 0.00005 -0.00004 0.00001 1.90694 A23 1.91233 -0.00001 0.00007 -0.00018 -0.00011 1.91223 A24 1.93273 -0.00003 -0.00006 -0.00007 -0.00013 1.93261 A25 1.93302 0.00002 0.00011 0.00004 0.00015 1.93317 A26 1.93073 0.00001 0.00001 0.00008 0.00009 1.93082 A27 1.92770 -0.00002 -0.00005 -0.00014 -0.00019 1.92751 A28 1.88251 -0.00001 -0.00004 0.00000 -0.00004 1.88247 A29 1.89955 0.00000 -0.00004 0.00001 -0.00003 1.89952 A30 1.88905 0.00000 0.00000 0.00002 0.00002 1.88907 A31 1.91845 0.00003 0.00009 0.00009 0.00018 1.91863 A32 1.90575 0.00000 -0.00017 0.00006 -0.00011 1.90564 A33 1.94521 0.00003 0.00035 -0.00014 0.00021 1.94542 A34 1.90573 -0.00002 -0.00022 -0.00008 -0.00030 1.90543 A35 1.90468 -0.00004 -0.00010 -0.00012 -0.00021 1.90446 A36 1.88336 0.00001 0.00004 0.00018 0.00023 1.88359 A37 1.99826 0.00006 0.00019 0.00008 0.00027 1.99854 A38 1.89664 0.00003 0.00008 0.00006 0.00014 1.89678 D1 3.02552 -0.00002 0.00169 -0.00008 0.00162 3.02713 D2 -1.00429 0.00001 0.00166 0.00004 0.00169 -1.00259 D3 1.03083 0.00001 0.00221 -0.00016 0.00205 1.03289 D4 0.91904 -0.00002 0.00174 -0.00007 0.00168 0.92072 D5 -3.11077 0.00001 0.00171 0.00005 0.00175 -3.10901 D6 -1.07565 0.00002 0.00226 -0.00015 0.00211 -1.07353 D7 -1.17194 -0.00001 0.00181 -0.00006 0.00175 -1.17019 D8 1.08144 0.00001 0.00177 0.00005 0.00183 1.08327 D9 3.11656 0.00002 0.00233 -0.00014 0.00219 3.11875 D10 -1.13573 0.00000 0.00237 0.00072 0.00309 -1.13264 D11 0.86532 -0.00001 0.00238 0.00062 0.00300 0.86832 D12 2.98930 0.00001 0.00285 0.00055 0.00340 2.99270 D13 2.92879 0.00001 0.00242 0.00061 0.00303 2.93182 D14 -1.35335 0.00000 0.00243 0.00050 0.00294 -1.35041 D15 0.77064 0.00002 0.00290 0.00043 0.00333 0.77397 D16 0.79240 0.00000 0.00217 0.00081 0.00297 0.79538 D17 2.79345 -0.00001 0.00218 0.00070 0.00288 2.79633 D18 -1.36575 0.00001 0.00265 0.00063 0.00328 -1.36247 D19 0.90759 -0.00001 -0.00008 -0.00113 -0.00121 0.90638 D20 -1.18257 0.00000 0.00024 -0.00113 -0.00089 -1.18346 D21 3.02162 -0.00002 0.00009 -0.00131 -0.00123 3.02039 D22 3.11028 0.00000 -0.00015 -0.00096 -0.00110 3.10917 D23 1.02011 0.00001 0.00018 -0.00096 -0.00078 1.01934 D24 -1.05889 -0.00002 0.00002 -0.00114 -0.00112 -1.06000 D25 -1.04933 -0.00001 -0.00040 -0.00105 -0.00144 -1.05077 D26 -3.13949 0.00000 -0.00007 -0.00105 -0.00111 -3.14061 D27 1.06469 -0.00003 -0.00022 -0.00123 -0.00145 1.06324 D28 -2.93669 0.00000 0.00341 -0.00048 0.00293 -2.93375 D29 1.32713 0.00001 0.00362 -0.00062 0.00300 1.33012 D30 -0.87195 -0.00002 0.00362 -0.00054 0.00307 -0.86888 D31 0.69082 0.00000 -0.00087 0.00064 -0.00024 0.69059 D32 2.79661 -0.00001 -0.00087 0.00057 -0.00031 2.79630 D33 -1.37728 -0.00003 -0.00098 0.00068 -0.00030 -1.37759 D34 -1.44931 -0.00001 -0.00056 0.00049 -0.00007 -1.44938 D35 0.65648 -0.00001 -0.00056 0.00042 -0.00014 0.65633 D36 2.76577 -0.00003 -0.00067 0.00053 -0.00014 2.76563 D37 2.82123 0.00002 -0.00043 0.00057 0.00014 2.82137 D38 -1.35618 0.00002 -0.00043 0.00050 0.00007 -1.35611 D39 0.75312 0.00000 -0.00054 0.00061 0.00008 0.75319 D40 -1.12576 0.00002 0.00010 0.00004 0.00013 -1.12563 D41 3.07106 0.00001 0.00006 -0.00003 0.00003 3.07109 D42 0.97997 0.00001 0.00009 -0.00002 0.00007 0.98004 D43 0.98095 0.00000 0.00007 -0.00002 0.00005 0.98100 D44 -1.10542 0.00000 0.00004 -0.00009 -0.00005 -1.10547 D45 3.08668 0.00000 0.00006 -0.00008 -0.00001 3.08667 D46 3.08886 -0.00001 0.00016 -0.00032 -0.00016 3.08870 D47 1.00249 -0.00002 0.00012 -0.00039 -0.00026 1.00223 D48 -1.08860 -0.00001 0.00015 -0.00037 -0.00022 -1.08882 D49 3.05263 0.00002 0.00049 -0.00014 0.00035 3.05298 D50 0.98702 -0.00001 0.00042 -0.00020 0.00023 0.98724 D51 -1.11769 -0.00001 0.00035 0.00002 0.00037 -1.11732 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008846 0.001800 NO RMS Displacement 0.002279 0.001200 NO Predicted change in Energy=-1.415859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076095 -1.047933 -0.364760 2 6 0 2.058752 -1.329381 -0.633190 3 1 0 1.985490 -1.378194 -1.719494 4 1 0 1.855498 -2.319630 -0.228126 5 6 0 1.061496 -0.333600 -0.063194 6 6 0 -0.344486 -0.649698 -0.583675 7 1 0 -0.330114 -0.487469 -1.662953 8 1 0 -0.528665 -1.715377 -0.426373 9 6 0 -1.523685 0.103406 0.017666 10 1 0 -1.242470 1.147566 0.178797 11 6 0 -2.734588 0.045959 -0.901089 12 1 0 -2.532758 0.563428 -1.839387 13 1 0 -3.595543 0.525762 -0.432818 14 1 0 -2.998102 -0.989938 -1.119758 15 6 0 1.182752 -0.221311 1.442866 16 1 0 2.219442 -0.028466 1.718779 17 1 0 0.859472 -1.155420 1.898348 18 1 0 0.556940 0.574880 1.833446 19 8 0 1.503148 0.938789 -0.686979 20 8 0 0.963570 2.003635 -0.177913 21 8 0 -1.811476 -0.512394 1.271051 22 1 0 -2.498106 -0.009604 1.709119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089154 0.000000 3 H 1.770253 1.089865 0.000000 4 H 1.767976 1.089028 1.768439 0.000000 5 C 2.158663 1.520195 2.165241 2.145217 0.000000 6 C 3.450636 2.497993 2.692504 2.784783 1.532189 7 H 3.688047 2.734211 2.481655 3.192561 2.125908 8 H 3.666548 2.624213 2.847250 2.467521 2.137714 9 C 4.757080 3.912844 4.186547 4.165381 2.623104 10 H 4.875005 4.206264 4.516935 4.667381 2.749668 11 C 5.937027 4.993940 4.997713 5.207474 3.905943 12 H 6.019156 5.110733 4.919231 5.492265 4.108306 13 H 6.855064 5.954221 6.035603 6.152398 4.750067 14 H 6.121214 5.091536 5.034543 5.110824 4.245874 15 C 2.745099 2.511017 3.461689 2.765456 1.515101 16 H 2.472712 2.692575 3.701111 3.028585 2.146946 17 H 3.169643 2.806639 3.795567 2.620944 2.136317 18 H 3.716420 3.459182 4.298678 3.783453 2.162673 19 O 2.554419 2.335848 2.582083 3.309380 1.484297 20 O 3.716146 3.537753 3.854551 4.414598 2.342097 21 O 5.181798 4.390018 4.910185 4.354346 3.172719 22 H 6.037452 5.290858 5.807844 5.295565 3.989591 6 7 8 9 10 6 C 0.000000 7 H 1.091497 0.000000 8 H 1.092858 1.753942 0.000000 9 C 1.522921 2.144348 2.120190 0.000000 10 H 2.148930 2.626362 3.012008 1.093305 0.000000 11 C 2.509438 2.578077 2.862474 1.521085 2.146185 12 H 2.799468 2.446866 3.347529 2.162983 2.465588 13 H 3.460323 3.633579 3.798484 2.161924 2.509515 14 H 2.728521 2.768700 2.665551 2.159407 3.055718 15 C 2.573488 3.464927 2.941979 3.075945 3.058333 16 H 3.501564 4.259934 3.872911 4.113658 3.967296 17 H 2.804587 3.813678 2.764924 3.286494 3.560725 18 H 2.855632 3.760353 3.395673 2.801490 2.510719 19 O 2.438794 2.519442 3.352727 3.218091 2.886446 20 O 2.985939 3.175620 4.014916 3.136170 2.393054 21 O 2.368738 3.286858 2.444180 1.425835 2.066943 22 H 3.210094 4.037253 3.368781 1.955320 2.292935 11 12 13 14 15 11 C 0.000000 12 H 1.090372 0.000000 13 H 1.091206 1.763339 0.000000 14 H 1.091026 1.774079 1.768097 0.000000 15 C 4.572868 5.019364 5.187332 4.963605 0.000000 16 H 5.604612 5.966095 6.224997 6.017017 1.089974 17 H 4.711415 5.332197 5.301685 4.900737 1.088363 18 H 4.311798 4.799590 4.730907 4.879385 1.085409 19 O 4.336058 4.213961 5.121702 4.916151 2.446370 20 O 4.246393 4.130254 4.799437 5.054048 2.761404 21 O 2.425302 3.369342 2.676534 2.711475 3.013246 22 H 2.621488 3.594643 2.465538 3.035390 3.696543 16 17 18 19 20 16 H 0.000000 17 H 1.775328 0.000000 18 H 1.772311 1.757747 0.000000 19 O 2.690044 3.388798 2.716668 0.000000 20 O 3.050261 3.781709 2.500450 1.297763 0.000000 21 O 4.084476 2.817968 2.666054 4.114188 4.016314 22 H 4.717596 3.552749 3.112938 4.759282 4.426875 21 22 21 O 0.000000 22 H 0.957164 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.062734 -0.897207 -0.660896 2 6 0 2.046725 -1.038535 -1.026968 3 1 0 1.993954 -0.682441 -2.055665 4 1 0 1.820812 -2.103834 -1.017858 5 6 0 1.053546 -0.301731 -0.142823 6 6 0 -0.346583 -0.374275 -0.760868 7 1 0 -0.308726 0.173553 -1.704169 8 1 0 -0.549721 -1.418878 -1.009620 9 6 0 -1.525893 0.129252 0.060702 10 1 0 -1.232284 1.034575 0.598755 11 6 0 -2.719360 0.439640 -0.829800 12 1 0 -2.491537 1.261816 -1.508795 13 1 0 -3.582013 0.731401 -0.228605 14 1 0 -2.994026 -0.437193 -1.418069 15 6 0 1.147056 -0.754367 1.300058 16 1 0 2.180933 -0.698562 1.640685 17 1 0 0.801008 -1.783512 1.375202 18 1 0 0.525723 -0.144874 1.948577 19 8 0 1.526275 1.101317 -0.248281 20 8 0 0.992858 1.915093 0.610454 21 8 0 -1.847269 -0.898511 0.995275 22 1 0 -2.534718 -0.577941 1.579066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2286736 1.0948214 1.0203551 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5050459964 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4901478043 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001995 -0.000061 -0.000185 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048999186 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 0.000000957 0.000001578 0.000000494 2 6 0.000001009 0.000009211 -0.000006697 3 1 0.000001181 -0.000000358 -0.000007842 4 1 -0.000000400 -0.000003250 -0.000000908 5 6 -0.000002159 -0.000037325 0.000026284 6 6 0.000008319 0.000008563 0.000015847 7 1 -0.000010177 0.000003622 -0.000004205 8 1 0.000000383 -0.000013347 -0.000004281 9 6 0.000000018 0.000007275 0.000016935 10 1 0.000004704 0.000003956 0.000004628 11 6 -0.000002346 -0.000001870 -0.000007515 12 1 -0.000002500 0.000002172 -0.000005320 13 1 -0.000001201 -0.000000046 0.000001436 14 1 -0.000003068 -0.000007572 -0.000002982 15 6 -0.000017872 -0.000013420 -0.000005972 16 1 0.000005753 -0.000002149 0.000010922 17 1 -0.000005436 -0.000002715 0.000004523 18 1 0.000010627 0.000007260 0.000004369 19 8 -0.000029874 0.000079515 0.000003407 20 8 0.000033138 -0.000034198 -0.000027252 21 8 0.000012055 -0.000010435 -0.000015902 22 1 -0.000003109 0.000003533 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079515 RMS 0.000015228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000053833 RMS 0.000009627 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 3.77D-09 DEPred=-1.42D-07 R=-2.66D-02 Trust test=-2.66D-02 RLast= 1.26D-02 DXMaxT set to 2.05D-01 ITU= -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00298 0.00341 0.00353 0.00423 Eigenvalues --- 0.00705 0.01165 0.03347 0.04303 0.04701 Eigenvalues --- 0.04768 0.05295 0.05498 0.05564 0.05581 Eigenvalues --- 0.05607 0.05720 0.05876 0.06888 0.07503 Eigenvalues --- 0.07879 0.09220 0.12695 0.15652 0.15782 Eigenvalues --- 0.15915 0.16000 0.16000 0.16012 0.16019 Eigenvalues --- 0.16075 0.16118 0.16469 0.16714 0.16972 Eigenvalues --- 0.19395 0.20133 0.23727 0.28477 0.29103 Eigenvalues --- 0.29466 0.30142 0.31964 0.33698 0.33809 Eigenvalues --- 0.33977 0.34006 0.34070 0.34105 0.34149 Eigenvalues --- 0.34187 0.34271 0.34289 0.34516 0.35363 Eigenvalues --- 0.35681 0.38327 0.41974 0.54037 0.55213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.11125601D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03437 0.20703 -0.48124 0.20196 0.03787 Iteration 1 RMS(Cart)= 0.00064728 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R2 2.05955 0.00001 -0.00001 0.00002 0.00002 2.05956 R3 2.05796 0.00000 0.00000 0.00001 0.00001 2.05797 R4 2.87275 0.00000 0.00002 0.00000 0.00002 2.87278 R5 2.89542 0.00000 -0.00001 -0.00003 -0.00004 2.89538 R6 2.86313 0.00001 0.00003 -0.00002 0.00001 2.86314 R7 2.80492 0.00005 0.00007 0.00012 0.00019 2.80511 R8 2.06263 0.00000 -0.00001 0.00002 0.00002 2.06265 R9 2.06520 0.00001 0.00002 0.00001 0.00003 2.06524 R10 2.87790 -0.00001 -0.00004 0.00002 -0.00002 2.87789 R11 2.06605 0.00001 0.00003 -0.00001 0.00002 2.06607 R12 2.87443 0.00002 0.00003 0.00003 0.00006 2.87449 R13 2.69444 -0.00001 0.00001 -0.00002 -0.00001 2.69443 R14 2.06050 0.00001 -0.00001 0.00001 0.00001 2.06051 R15 2.06208 0.00000 -0.00002 0.00002 0.00000 2.06208 R16 2.06174 0.00001 0.00001 0.00002 0.00002 2.06176 R17 2.05975 0.00001 -0.00002 0.00004 0.00003 2.05978 R18 2.05671 0.00000 0.00002 -0.00002 0.00000 2.05671 R19 2.05113 0.00000 -0.00002 0.00003 0.00001 2.05114 R20 2.45242 -0.00005 -0.00016 0.00000 -0.00015 2.45226 R21 1.80878 0.00001 -0.00002 0.00003 0.00000 1.80878 A1 1.89654 0.00000 0.00001 0.00000 0.00001 1.89655 A2 1.89403 0.00000 -0.00001 0.00000 -0.00001 1.89402 A3 1.92952 0.00000 0.00001 -0.00001 0.00000 1.92952 A4 1.89385 0.00000 0.00000 0.00000 0.00000 1.89385 A5 1.93795 0.00000 -0.00004 0.00004 0.00000 1.93796 A6 1.91105 0.00000 0.00003 -0.00003 0.00000 1.91105 A7 1.91714 0.00000 -0.00008 0.00007 -0.00001 1.91714 A8 1.94847 0.00001 -0.00006 0.00013 0.00006 1.94853 A9 1.78109 -0.00001 0.00000 -0.00005 -0.00005 1.78104 A10 2.01131 -0.00001 0.00008 -0.00006 0.00002 2.01133 A11 1.88297 0.00000 0.00001 -0.00005 -0.00004 1.88293 A12 1.90753 0.00001 0.00004 -0.00004 0.00000 1.90753 A13 1.86832 0.00000 -0.00001 0.00004 0.00003 1.86835 A14 1.88276 -0.00001 0.00000 0.00000 -0.00001 1.88275 A15 2.06504 0.00001 0.00017 -0.00004 0.00013 2.06517 A16 1.86448 0.00000 -0.00007 0.00000 -0.00007 1.86441 A17 1.90407 -0.00001 -0.00011 0.00000 -0.00011 1.90396 A18 1.87013 0.00000 0.00000 0.00001 0.00000 1.87014 A19 1.90849 0.00000 0.00003 -0.00001 0.00002 1.90851 A20 1.93824 -0.00001 -0.00007 -0.00001 -0.00009 1.93815 A21 1.86483 -0.00001 -0.00002 0.00001 -0.00001 1.86482 A22 1.90694 0.00000 0.00007 0.00002 0.00009 1.90704 A23 1.91223 0.00000 0.00002 0.00000 0.00001 1.91224 A24 1.93261 0.00000 -0.00004 0.00000 -0.00004 1.93257 A25 1.93317 0.00001 0.00005 0.00001 0.00006 1.93323 A26 1.93082 0.00000 0.00001 0.00000 0.00001 1.93083 A27 1.92751 0.00000 -0.00003 -0.00001 -0.00005 1.92746 A28 1.88247 0.00000 -0.00002 0.00001 -0.00001 1.88246 A29 1.89952 0.00000 -0.00001 0.00000 -0.00001 1.89951 A30 1.88907 0.00000 0.00000 -0.00001 -0.00001 1.88906 A31 1.91863 0.00001 -0.00001 0.00008 0.00007 1.91870 A32 1.90564 0.00000 0.00004 0.00004 0.00007 1.90571 A33 1.94542 0.00000 0.00011 -0.00011 -0.00001 1.94541 A34 1.90543 -0.00001 -0.00007 0.00003 -0.00004 1.90539 A35 1.90446 -0.00001 -0.00013 -0.00004 -0.00017 1.90429 A36 1.88359 0.00000 0.00006 0.00001 0.00007 1.88366 A37 1.99854 0.00004 0.00006 0.00005 0.00011 1.99865 A38 1.89678 -0.00001 0.00003 -0.00004 -0.00002 1.89677 D1 3.02713 0.00000 0.00013 -0.00030 -0.00018 3.02696 D2 -1.00259 0.00000 0.00013 -0.00023 -0.00010 -1.00269 D3 1.03289 0.00000 0.00015 -0.00024 -0.00010 1.03279 D4 0.92072 0.00000 0.00013 -0.00032 -0.00019 0.92053 D5 -3.10901 0.00000 0.00014 -0.00025 -0.00011 -3.10912 D6 -1.07353 0.00000 0.00015 -0.00026 -0.00011 -1.07364 D7 -1.17019 0.00000 0.00014 -0.00033 -0.00019 -1.17037 D8 1.08327 0.00000 0.00014 -0.00025 -0.00011 1.08316 D9 3.11875 0.00000 0.00016 -0.00027 -0.00011 3.11864 D10 -1.13264 0.00000 -0.00035 -0.00005 -0.00040 -1.13304 D11 0.86832 0.00000 -0.00043 -0.00004 -0.00047 0.86785 D12 2.99270 0.00000 -0.00032 -0.00006 -0.00038 2.99232 D13 2.93182 0.00000 -0.00026 -0.00024 -0.00050 2.93132 D14 -1.35041 0.00000 -0.00035 -0.00022 -0.00057 -1.35098 D15 0.77397 0.00000 -0.00024 -0.00024 -0.00048 0.77350 D16 0.79538 -0.00001 -0.00038 -0.00011 -0.00049 0.79489 D17 2.79633 -0.00001 -0.00047 -0.00009 -0.00056 2.79578 D18 -1.36247 -0.00001 -0.00035 -0.00011 -0.00046 -1.36293 D19 0.90638 0.00000 -0.00077 -0.00079 -0.00156 0.90482 D20 -1.18346 0.00000 -0.00070 -0.00090 -0.00159 -1.18505 D21 3.02039 -0.00001 -0.00086 -0.00087 -0.00172 3.01867 D22 3.10917 -0.00001 -0.00086 -0.00064 -0.00149 3.10768 D23 1.01934 -0.00001 -0.00079 -0.00074 -0.00153 1.01781 D24 -1.06000 -0.00001 -0.00095 -0.00071 -0.00166 -1.06166 D25 -1.05077 0.00000 -0.00075 -0.00078 -0.00153 -1.05230 D26 -3.14061 0.00000 -0.00068 -0.00088 -0.00156 3.14101 D27 1.06324 -0.00001 -0.00084 -0.00085 -0.00170 1.06154 D28 -2.93375 0.00000 -0.00051 0.00005 -0.00046 -2.93421 D29 1.33012 0.00000 -0.00043 0.00002 -0.00041 1.32971 D30 -0.86888 0.00001 -0.00056 0.00015 -0.00041 -0.86929 D31 0.69059 0.00000 -0.00018 0.00011 -0.00007 0.69052 D32 2.79630 0.00000 -0.00011 0.00012 0.00000 2.79630 D33 -1.37759 0.00000 -0.00021 0.00012 -0.00009 -1.37768 D34 -1.44938 -0.00001 -0.00020 0.00009 -0.00012 -1.44949 D35 0.65633 0.00000 -0.00014 0.00010 -0.00004 0.65629 D36 2.76563 0.00000 -0.00024 0.00010 -0.00014 2.76549 D37 2.82137 0.00000 -0.00007 0.00009 0.00002 2.82139 D38 -1.35611 0.00000 0.00000 0.00009 0.00009 -1.35602 D39 0.75319 0.00000 -0.00010 0.00009 -0.00001 0.75319 D40 -1.12563 0.00000 -0.00003 0.00001 -0.00003 -1.12565 D41 3.07109 0.00000 -0.00005 -0.00002 -0.00007 3.07102 D42 0.98004 0.00000 -0.00004 0.00000 -0.00003 0.98001 D43 0.98100 0.00000 0.00001 -0.00001 0.00000 0.98101 D44 -1.10547 0.00000 -0.00001 -0.00003 -0.00004 -1.10551 D45 3.08667 0.00000 0.00000 -0.00001 0.00000 3.08666 D46 3.08870 0.00000 0.00006 0.00000 0.00006 3.08876 D47 1.00223 0.00000 0.00004 -0.00002 0.00002 1.00225 D48 -1.08882 0.00001 0.00005 0.00000 0.00005 -1.08877 D49 3.05298 0.00000 0.00003 -0.00008 -0.00005 3.05293 D50 0.98724 0.00000 -0.00001 -0.00007 -0.00008 0.98716 D51 -1.11732 -0.00001 -0.00009 -0.00009 -0.00018 -1.11750 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002973 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-6.257316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076092 -1.048002 -0.364829 2 6 0 2.058711 -1.329442 -0.633127 3 1 0 1.985343 -1.378408 -1.719425 4 1 0 1.855457 -2.319628 -0.227901 5 6 0 1.061543 -0.333534 -0.063167 6 6 0 -0.344438 -0.649492 -0.583671 7 1 0 -0.330164 -0.486894 -1.662904 8 1 0 -0.528544 -1.715264 -0.426787 9 6 0 -1.523743 0.103282 0.017851 10 1 0 -1.242650 1.147422 0.179394 11 6 0 -2.734557 0.045904 -0.901075 12 1 0 -2.532773 0.563679 -1.839219 13 1 0 -3.595666 0.525377 -0.432750 14 1 0 -2.997828 -0.989998 -1.120066 15 6 0 1.182775 -0.221087 1.442890 16 1 0 2.219733 -0.029855 1.718980 17 1 0 0.857899 -1.154522 1.898621 18 1 0 0.558324 0.576324 1.833175 19 8 0 1.503367 0.938825 -0.687133 20 8 0 0.963634 2.003768 -0.178644 21 8 0 -1.811589 -0.513024 1.270968 22 1 0 -2.498264 -0.010421 1.709181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089154 0.000000 3 H 1.770263 1.089874 0.000000 4 H 1.767974 1.089031 1.768448 0.000000 5 C 2.158674 1.520207 2.165262 2.145229 0.000000 6 C 3.450613 2.497980 2.692422 2.784864 1.532167 7 H 3.688146 2.734420 2.481847 3.192975 2.125917 8 H 3.666399 2.623990 2.846754 2.467443 2.137703 9 C 4.757140 3.912857 4.186552 4.165319 2.623180 10 H 4.875202 4.206427 4.517219 4.667397 2.749795 11 C 5.936989 4.993876 4.997582 5.207412 3.905949 12 H 6.019194 5.110801 4.919291 5.492392 4.108340 13 H 6.855107 5.954199 6.035527 6.152297 4.750148 14 H 6.120968 5.091259 5.034092 5.110602 4.245759 15 C 2.745230 2.511087 3.461755 2.765488 1.515107 16 H 2.472294 2.692073 3.700833 3.027558 2.147015 17 H 3.170952 2.807543 3.796250 2.621964 2.136377 18 H 3.716021 3.459154 4.298642 3.783798 2.162679 19 O 2.554373 2.335884 2.582150 3.309438 1.484399 20 O 3.716240 3.537801 3.854479 4.414695 2.342200 21 O 5.181839 4.389913 4.909993 4.354039 3.172856 22 H 6.037511 5.290770 5.807707 5.295245 3.989718 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.092876 1.753919 0.000000 9 C 1.522911 2.144266 2.120197 0.000000 10 H 2.148943 2.626344 3.012039 1.093315 0.000000 11 C 2.509381 2.577861 2.862369 1.521115 2.146286 12 H 2.799463 2.446687 3.347459 2.163057 2.465760 13 H 3.460286 3.633383 3.798387 2.161960 2.509651 14 H 2.728396 2.768433 2.665335 2.159409 3.055784 15 C 2.573493 3.464909 2.942256 3.075905 3.058092 16 H 3.501589 4.260046 3.872718 4.114021 3.967921 17 H 2.804005 3.813355 2.764811 3.285054 3.559072 18 H 2.856352 3.760639 3.397070 2.802529 2.510906 19 O 2.438820 2.519254 3.352705 3.218467 2.887039 20 O 2.985781 3.174954 4.014893 3.136478 2.393576 21 O 2.368721 3.286777 2.444168 1.425829 2.066956 22 H 3.210071 4.037158 3.368776 1.955305 2.292906 11 12 13 14 15 11 C 0.000000 12 H 1.090377 0.000000 13 H 1.091206 1.763339 0.000000 14 H 1.091037 1.774083 1.768100 0.000000 15 C 4.572849 5.019302 5.187363 4.963609 0.000000 16 H 5.604946 5.966521 6.225519 6.017059 1.089989 17 H 4.710102 5.331071 5.300150 4.899609 1.088364 18 H 4.312833 4.800157 4.732086 4.880698 1.085415 19 O 4.336253 4.214079 5.122088 4.916152 2.446461 20 O 4.246381 4.129917 4.799731 5.053918 2.761770 21 O 2.425292 3.369370 2.676539 2.711404 3.013470 22 H 2.621534 3.594708 2.465611 3.035420 3.696667 16 17 18 19 20 16 H 0.000000 17 H 1.775314 0.000000 18 H 1.772222 1.757798 0.000000 19 O 2.690892 3.388931 2.715965 0.000000 20 O 3.051948 3.781667 2.499858 1.297681 0.000000 21 O 4.084815 2.816315 2.668190 4.114724 4.017147 22 H 4.718047 3.550871 3.114864 4.759879 4.427819 21 22 21 O 0.000000 22 H 0.957165 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.062574 -0.897143 -0.661680 2 6 0 2.046506 -1.038024 -1.027761 3 1 0 1.993692 -0.681150 -2.056194 4 1 0 1.820422 -2.103297 -1.019429 5 6 0 1.053526 -0.301722 -0.142956 6 6 0 -0.346605 -0.373355 -0.761048 7 1 0 -0.308746 0.175634 -1.703683 8 1 0 -0.549826 -1.417638 -1.011153 9 6 0 -1.525957 0.129257 0.061004 10 1 0 -1.232340 1.033885 0.600239 11 6 0 -2.719273 0.440751 -0.829364 12 1 0 -2.491358 1.263724 -1.507370 13 1 0 -3.582046 0.731791 -0.227991 14 1 0 -2.993824 -0.435405 -1.418715 15 6 0 1.146929 -0.755508 1.299578 16 1 0 2.181052 -0.701740 1.639836 17 1 0 0.799127 -1.784096 1.374263 18 1 0 0.527072 -0.145280 1.948826 19 8 0 1.526654 1.101380 -0.247338 20 8 0 0.993215 1.914782 0.611612 21 8 0 -1.847562 -0.899656 0.994223 22 1 0 -2.535017 -0.579724 1.578358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2285430 1.0948045 1.0202386 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4955870544 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4806889119 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 0.000004 0.000062 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048999302 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000000089 0.000002632 -0.000000180 2 6 -0.000005124 0.000011915 -0.000003363 3 1 -0.000000438 0.000000303 -0.000001417 4 1 -0.000000734 -0.000001560 0.000000346 5 6 0.000003274 -0.000012016 0.000016977 6 6 -0.000000549 -0.000005343 -0.000004818 7 1 0.000000202 0.000001512 -0.000000300 8 1 -0.000000040 -0.000001622 -0.000000847 9 6 -0.000003269 0.000003908 0.000013430 10 1 -0.000000456 -0.000000574 -0.000000508 11 6 0.000000894 0.000000110 -0.000002138 12 1 0.000001000 0.000001869 -0.000000131 13 1 -0.000000621 0.000000096 0.000002645 14 1 -0.000001281 -0.000000881 -0.000001046 15 6 0.000007084 -0.000016068 -0.000001271 16 1 0.000000896 -0.000000591 0.000000827 17 1 -0.000003687 0.000001690 0.000000023 18 1 -0.000015004 0.000001497 -0.000002899 19 8 0.000007852 0.000008800 -0.000013901 20 8 -0.000001955 0.000006117 0.000005050 21 8 0.000013836 -0.000003452 -0.000008365 22 1 -0.000001793 0.000001656 0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016977 RMS 0.000005730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000030126 RMS 0.000005730 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.16D-07 DEPred=-6.26D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.10D-03 DXMaxT set to 2.05D-01 ITU= 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00081 0.00298 0.00352 0.00366 0.00453 Eigenvalues --- 0.00677 0.01164 0.03347 0.04328 0.04716 Eigenvalues --- 0.04746 0.05293 0.05516 0.05566 0.05577 Eigenvalues --- 0.05604 0.05719 0.05978 0.06972 0.07559 Eigenvalues --- 0.07881 0.09210 0.12681 0.15421 0.15836 Eigenvalues --- 0.15900 0.16000 0.16000 0.16017 0.16023 Eigenvalues --- 0.16085 0.16172 0.16655 0.16718 0.16987 Eigenvalues --- 0.19139 0.19867 0.24313 0.28012 0.29159 Eigenvalues --- 0.29211 0.30106 0.31948 0.32789 0.33800 Eigenvalues --- 0.33899 0.33992 0.34014 0.34091 0.34139 Eigenvalues --- 0.34200 0.34218 0.34276 0.34414 0.34801 Eigenvalues --- 0.36452 0.37756 0.41587 0.53049 0.55259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.71221786D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08343 -0.24827 0.05004 0.11255 0.00224 Iteration 1 RMS(Cart)= 0.00064935 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 0.00000 0.00001 -0.00001 0.00000 2.05821 R2 2.05956 0.00000 0.00001 -0.00001 0.00000 2.05957 R3 2.05797 0.00000 0.00001 0.00000 0.00001 2.05798 R4 2.87278 -0.00001 -0.00001 -0.00002 -0.00003 2.87274 R5 2.89538 -0.00001 0.00002 -0.00001 0.00001 2.89539 R6 2.86314 -0.00001 -0.00001 -0.00002 -0.00002 2.86311 R7 2.80511 0.00002 -0.00002 0.00007 0.00005 2.80516 R8 2.06265 0.00000 0.00001 -0.00001 0.00000 2.06265 R9 2.06524 0.00000 0.00000 0.00000 0.00001 2.06524 R10 2.87789 0.00000 0.00001 -0.00001 0.00000 2.87788 R11 2.06607 0.00000 0.00002 0.00000 0.00002 2.06608 R12 2.87449 0.00000 0.00001 0.00000 0.00001 2.87450 R13 2.69443 -0.00001 -0.00004 0.00001 -0.00004 2.69439 R14 2.06051 0.00000 0.00001 -0.00001 0.00000 2.06052 R15 2.06208 0.00000 0.00001 -0.00001 0.00001 2.06209 R16 2.06176 0.00000 0.00001 -0.00001 0.00000 2.06177 R17 2.05978 0.00000 0.00001 -0.00001 0.00000 2.05978 R18 2.05671 0.00000 0.00001 -0.00001 0.00001 2.05672 R19 2.05114 0.00001 0.00000 0.00001 0.00001 2.05114 R20 2.45226 0.00001 0.00006 -0.00004 0.00002 2.45228 R21 1.80878 0.00000 0.00002 -0.00001 0.00001 1.80879 A1 1.89655 0.00000 -0.00001 0.00001 0.00000 1.89655 A2 1.89402 0.00000 0.00001 0.00000 0.00001 1.89403 A3 1.92952 0.00000 -0.00001 0.00000 0.00000 1.92952 A4 1.89385 0.00000 -0.00001 0.00000 -0.00001 1.89384 A5 1.93796 0.00000 0.00001 -0.00001 0.00000 1.93796 A6 1.91105 0.00000 0.00000 0.00000 0.00000 1.91104 A7 1.91714 0.00001 0.00001 0.00001 0.00003 1.91716 A8 1.94853 0.00001 0.00004 0.00001 0.00005 1.94858 A9 1.78104 -0.00001 0.00002 -0.00002 -0.00001 1.78103 A10 2.01133 -0.00002 -0.00010 -0.00001 -0.00012 2.01121 A11 1.88293 0.00000 -0.00010 0.00000 -0.00010 1.88283 A12 1.90753 0.00001 0.00015 0.00001 0.00015 1.90768 A13 1.86835 0.00001 0.00004 0.00002 0.00006 1.86840 A14 1.88275 0.00001 0.00004 0.00000 0.00004 1.88279 A15 2.06517 -0.00003 -0.00019 0.00000 -0.00019 2.06498 A16 1.86441 0.00000 0.00005 -0.00001 0.00004 1.86445 A17 1.90396 0.00001 0.00003 -0.00002 0.00001 1.90397 A18 1.87014 0.00001 0.00006 0.00000 0.00006 1.87020 A19 1.90851 0.00000 -0.00002 -0.00001 -0.00003 1.90849 A20 1.93815 0.00001 0.00004 0.00000 0.00004 1.93819 A21 1.86482 -0.00001 -0.00003 0.00001 -0.00003 1.86480 A22 1.90704 0.00000 -0.00003 0.00001 -0.00003 1.90701 A23 1.91224 0.00000 0.00001 -0.00001 0.00000 1.91224 A24 1.93257 0.00001 0.00004 0.00000 0.00004 1.93261 A25 1.93323 0.00000 -0.00002 0.00001 -0.00001 1.93322 A26 1.93083 0.00000 -0.00002 0.00000 -0.00002 1.93081 A27 1.92746 0.00000 0.00003 -0.00001 0.00002 1.92748 A28 1.88246 0.00000 0.00001 -0.00001 0.00000 1.88247 A29 1.89951 0.00000 0.00000 0.00000 0.00000 1.89951 A30 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A31 1.91870 0.00000 0.00002 0.00003 0.00006 1.91876 A32 1.90571 0.00000 -0.00007 0.00001 -0.00006 1.90566 A33 1.94541 -0.00001 0.00000 -0.00006 -0.00006 1.94536 A34 1.90539 0.00000 0.00001 0.00001 0.00002 1.90541 A35 1.90429 0.00001 0.00009 0.00002 0.00011 1.90441 A36 1.88366 0.00000 -0.00006 -0.00002 -0.00008 1.88358 A37 1.99865 0.00000 0.00005 -0.00001 0.00005 1.99869 A38 1.89677 0.00000 -0.00001 0.00002 0.00000 1.89677 D1 3.02696 0.00000 0.00033 -0.00011 0.00022 3.02718 D2 -1.00269 -0.00001 0.00023 -0.00010 0.00013 -1.00256 D3 1.03279 0.00000 0.00043 -0.00010 0.00033 1.03311 D4 0.92053 0.00000 0.00034 -0.00012 0.00022 0.92075 D5 -3.10912 -0.00001 0.00024 -0.00011 0.00013 -3.10900 D6 -1.07364 0.00000 0.00044 -0.00011 0.00032 -1.07332 D7 -1.17037 0.00000 0.00034 -0.00011 0.00023 -1.17014 D8 1.08316 -0.00001 0.00024 -0.00011 0.00014 1.08330 D9 3.11864 0.00000 0.00044 -0.00011 0.00034 3.11898 D10 -1.13304 0.00000 0.00055 0.00005 0.00060 -1.13244 D11 0.86785 0.00000 0.00064 0.00005 0.00069 0.86855 D12 2.99232 0.00000 0.00061 0.00006 0.00067 2.99300 D13 2.93132 0.00000 0.00057 0.00003 0.00060 2.93192 D14 -1.35098 0.00000 0.00066 0.00003 0.00070 -1.35028 D15 0.77350 0.00000 0.00063 0.00004 0.00067 0.77417 D16 0.79489 0.00000 0.00053 0.00003 0.00056 0.79545 D17 2.79578 0.00000 0.00062 0.00003 0.00065 2.79643 D18 -1.36293 0.00000 0.00059 0.00004 0.00063 -1.36230 D19 0.90482 0.00000 0.00074 -0.00005 0.00068 0.90550 D20 -1.18505 0.00000 0.00075 -0.00009 0.00066 -1.18439 D21 3.01867 0.00000 0.00086 -0.00004 0.00082 3.01949 D22 3.10768 0.00000 0.00070 -0.00004 0.00067 3.10834 D23 1.01781 0.00000 0.00071 -0.00007 0.00064 1.01845 D24 -1.06166 0.00001 0.00083 -0.00002 0.00081 -1.06085 D25 -1.05230 0.00000 0.00061 -0.00004 0.00057 -1.05173 D26 3.14101 0.00000 0.00062 -0.00007 0.00055 3.14156 D27 1.06154 0.00000 0.00074 -0.00002 0.00072 1.06226 D28 -2.93421 0.00000 0.00122 -0.00003 0.00119 -2.93302 D29 1.32971 -0.00001 0.00124 -0.00003 0.00120 1.33092 D30 -0.86929 0.00001 0.00134 -0.00002 0.00131 -0.86797 D31 0.69052 0.00000 0.00006 0.00019 0.00025 0.69077 D32 2.79630 0.00000 0.00003 0.00019 0.00022 2.79652 D33 -1.37768 0.00001 0.00008 0.00020 0.00028 -1.37740 D34 -1.44949 0.00000 0.00012 0.00018 0.00030 -1.44919 D35 0.65629 0.00000 0.00009 0.00018 0.00027 0.65657 D36 2.76549 0.00001 0.00014 0.00019 0.00033 2.76582 D37 2.82139 0.00000 0.00002 0.00020 0.00022 2.82160 D38 -1.35602 0.00000 -0.00001 0.00020 0.00019 -1.35582 D39 0.75319 0.00000 0.00004 0.00021 0.00025 0.75343 D40 -1.12565 0.00000 0.00003 0.00002 0.00005 -1.12560 D41 3.07102 0.00000 0.00004 0.00002 0.00006 3.07109 D42 0.98001 0.00000 0.00004 0.00003 0.00007 0.98007 D43 0.98101 0.00000 0.00001 0.00002 0.00003 0.98103 D44 -1.10551 0.00000 0.00002 0.00002 0.00004 -1.10547 D45 3.08666 0.00000 0.00002 0.00002 0.00004 3.08670 D46 3.08876 0.00000 0.00002 0.00002 0.00003 3.08879 D47 1.00225 0.00000 0.00003 0.00001 0.00004 1.00229 D48 -1.08877 0.00000 0.00003 0.00002 0.00005 -1.08872 D49 3.05293 0.00000 0.00008 -0.00008 0.00000 3.05293 D50 0.98716 0.00000 0.00012 -0.00007 0.00005 0.98721 D51 -1.11750 0.00000 0.00013 -0.00007 0.00006 -1.11744 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-2.543817D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076134 -1.047731 -0.364816 2 6 0 2.058818 -1.329208 -0.633329 3 1 0 1.985582 -1.377826 -1.719653 4 1 0 1.855630 -2.319560 -0.228461 5 6 0 1.061472 -0.333625 -0.063161 6 6 0 -0.344482 -0.649744 -0.583664 7 1 0 -0.330179 -0.487553 -1.662957 8 1 0 -0.528699 -1.715436 -0.426340 9 6 0 -1.523627 0.103484 0.017601 10 1 0 -1.242395 1.147701 0.178462 11 6 0 -2.734621 0.045718 -0.901068 12 1 0 -2.532930 0.562899 -1.839562 13 1 0 -3.595564 0.525612 -0.432861 14 1 0 -2.998103 -0.990276 -1.119383 15 6 0 1.182579 -0.221480 1.442916 16 1 0 2.219353 -0.029436 1.719138 17 1 0 0.858455 -1.155331 1.898337 18 1 0 0.557308 0.575214 1.833365 19 8 0 1.502937 0.938936 -0.687033 20 8 0 0.964076 2.003820 -0.177475 21 8 0 -1.811257 -0.512038 1.271130 22 1 0 -2.497824 -0.009131 1.709179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089155 0.000000 3 H 1.770268 1.089875 0.000000 4 H 1.767985 1.089037 1.768447 0.000000 5 C 2.158659 1.520190 2.165249 2.145216 0.000000 6 C 3.450637 2.497997 2.692540 2.784771 1.532175 7 H 3.688080 2.734196 2.481643 3.192459 2.125966 8 H 3.666666 2.624360 2.847499 2.467620 2.137743 9 C 4.757030 3.912829 4.186512 4.165461 2.623036 10 H 4.874911 4.206196 4.516742 4.667467 2.749637 11 C 5.937008 4.993913 4.997687 5.207432 3.905932 12 H 6.019186 5.110696 4.919120 5.492147 4.108415 13 H 6.855041 5.954207 6.035570 6.152423 4.750047 14 H 6.121195 5.091521 5.034644 5.110721 4.245815 15 C 2.745202 2.511105 3.461762 2.765581 1.515095 16 H 2.472623 2.692449 3.701094 3.028218 2.147047 17 H 3.170416 2.807211 3.796021 2.621652 2.136327 18 H 3.716239 3.459180 4.298636 3.783713 2.162632 19 O 2.554529 2.335886 2.581983 3.309453 1.484425 20 O 3.715891 3.537702 3.854520 4.414645 2.342264 21 O 5.181687 4.390013 4.910231 4.354535 3.172497 22 H 6.037313 5.290835 5.807852 5.295762 3.989370 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.092880 1.753947 0.000000 9 C 1.522911 2.144276 2.120244 0.000000 10 H 2.148928 2.626217 3.012092 1.093323 0.000000 11 C 2.509418 2.578021 2.862363 1.521117 2.146274 12 H 2.799480 2.446783 3.347379 2.163056 2.465745 13 H 3.460309 3.633507 3.798421 2.161951 2.509605 14 H 2.728491 2.768758 2.665356 2.159428 3.055791 15 C 2.573393 3.464921 2.941853 3.075821 3.058430 16 H 3.501561 4.260112 3.872656 4.113732 3.967748 17 H 2.804105 3.813344 2.764423 3.285741 3.560266 18 H 2.855832 3.760501 3.395991 2.801752 2.511050 19 O 2.438759 2.519447 3.352790 3.217853 2.886089 20 O 2.986423 3.176270 4.015368 3.136558 2.393355 21 O 2.368682 3.286801 2.444285 1.425810 2.066945 22 H 3.210046 4.037186 3.368883 1.955295 2.292914 11 12 13 14 15 11 C 0.000000 12 H 1.090380 0.000000 13 H 1.091209 1.763346 0.000000 14 H 1.091040 1.774090 1.768103 0.000000 15 C 4.572757 5.019454 5.187228 4.963319 0.000000 16 H 5.604729 5.966523 6.225145 6.016832 1.089991 17 H 4.710560 5.331575 5.300786 4.899686 1.088367 18 H 4.312109 4.800012 4.731235 4.879593 1.085419 19 O 4.335960 4.214018 5.121538 4.916112 2.446605 20 O 4.247130 4.131324 4.800067 5.054767 2.761407 21 O 2.425312 3.369378 2.676575 2.711433 3.012804 22 H 2.621539 3.594720 2.465627 3.035406 3.696127 16 17 18 19 20 16 H 0.000000 17 H 1.775330 0.000000 18 H 1.772298 1.757753 0.000000 19 O 2.690847 3.389019 2.716415 0.000000 20 O 3.050736 3.781585 2.499971 1.297690 0.000000 21 O 4.084046 2.816838 2.666145 4.113832 4.016277 22 H 4.717231 3.551642 3.112991 4.758861 4.426758 21 22 21 O 0.000000 22 H 0.957171 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.062659 -0.897590 -0.660516 2 6 0 2.046661 -1.039050 -1.026570 3 1 0 1.993914 -0.683330 -2.055409 4 1 0 1.820748 -2.104355 -1.017090 5 6 0 1.053455 -0.301943 -0.142719 6 6 0 -0.346666 -0.374749 -0.760715 7 1 0 -0.308869 0.172530 -1.704346 8 1 0 -0.549916 -1.419495 -1.008873 9 6 0 -1.525864 0.129447 0.060586 10 1 0 -1.232161 1.035197 0.597904 11 6 0 -2.719433 0.439095 -0.830093 12 1 0 -2.491715 1.260692 -1.509837 13 1 0 -3.582037 0.731351 -0.229062 14 1 0 -2.994147 -0.438263 -1.417581 15 6 0 1.146823 -0.753931 1.300369 16 1 0 2.180778 -0.698865 1.640932 17 1 0 0.799873 -1.782732 1.376114 18 1 0 0.526098 -0.143537 1.948640 19 8 0 1.526089 1.101212 -0.248979 20 8 0 0.993455 1.915333 0.609803 21 8 0 -1.847121 -0.897581 0.995970 22 1 0 -2.534468 -0.576532 1.579628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2285757 1.0947957 1.0203935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5035316362 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4886333417 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000676 -0.000019 -0.000026 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048999182 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000000583 0.000001254 -0.000000200 2 6 -0.000001440 0.000002843 -0.000002760 3 1 0.000000722 0.000001168 -0.000000228 4 1 0.000001028 0.000000508 -0.000001599 5 6 -0.000002387 -0.000011941 0.000004768 6 6 0.000001368 0.000002817 -0.000000660 7 1 0.000000571 0.000001956 0.000000040 8 1 0.000001335 0.000000558 -0.000001302 9 6 -0.000000408 -0.000000523 0.000001260 10 1 -0.000001219 -0.000001815 0.000000845 11 6 0.000000430 -0.000000975 0.000000361 12 1 -0.000000061 0.000000939 0.000000945 13 1 0.000000353 -0.000000703 0.000000595 14 1 0.000000316 0.000000791 -0.000000627 15 6 0.000000402 0.000000593 -0.000001559 16 1 -0.000001461 -0.000001218 -0.000000891 17 1 -0.000001361 -0.000000261 -0.000001271 18 1 0.000009865 -0.000000266 0.000002813 19 8 0.000001086 0.000007964 0.000000436 20 8 -0.000000006 0.000000936 0.000001762 21 8 -0.000009665 -0.000002266 -0.000002128 22 1 0.000001114 -0.000002361 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011941 RMS 0.000002814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025186 RMS 0.000004181 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 1.20D-07 DEPred=-2.54D-09 R=-4.70D+01 Trust test=-4.70D+01 RLast= 3.72D-03 DXMaxT set to 1.03D-01 ITU= -1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00283 0.00353 0.00378 0.00466 Eigenvalues --- 0.00660 0.01155 0.03369 0.04343 0.04725 Eigenvalues --- 0.04791 0.05307 0.05512 0.05560 0.05575 Eigenvalues --- 0.05605 0.05721 0.05813 0.06995 0.07628 Eigenvalues --- 0.07911 0.09281 0.12777 0.15744 0.15837 Eigenvalues --- 0.15878 0.15987 0.16000 0.16001 0.16060 Eigenvalues --- 0.16095 0.16232 0.16598 0.16865 0.17156 Eigenvalues --- 0.19336 0.19944 0.24795 0.26397 0.29105 Eigenvalues --- 0.29227 0.30155 0.31736 0.33829 0.33848 Eigenvalues --- 0.33979 0.34002 0.34026 0.34119 0.34133 Eigenvalues --- 0.34213 0.34230 0.34257 0.34735 0.35309 Eigenvalues --- 0.36024 0.38375 0.41090 0.53118 0.56752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.95523360D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.58467 0.60045 -0.23804 0.04577 0.00716 Iteration 1 RMS(Cart)= 0.00042499 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 0.00000 0.00000 0.00000 0.00000 2.05820 R2 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R3 2.05798 0.00000 0.00000 0.00001 0.00000 2.05798 R4 2.87274 0.00000 0.00002 -0.00002 -0.00001 2.87273 R5 2.89539 0.00001 -0.00001 0.00000 -0.00001 2.89538 R6 2.86311 0.00000 0.00002 -0.00002 0.00000 2.86311 R7 2.80516 0.00001 0.00000 0.00004 0.00004 2.80520 R8 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R9 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 R10 2.87788 0.00000 0.00000 0.00001 0.00001 2.87789 R11 2.06608 0.00000 -0.00001 0.00000 -0.00001 2.06607 R12 2.87450 0.00000 0.00001 -0.00001 0.00000 2.87449 R13 2.69439 0.00000 0.00001 0.00000 0.00001 2.69440 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R16 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R17 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 R18 2.05672 0.00000 0.00000 0.00000 -0.00001 2.05671 R19 2.05114 0.00000 0.00000 0.00001 0.00001 2.05116 R20 2.45228 0.00000 -0.00001 0.00001 -0.00001 2.45227 R21 1.80879 0.00000 0.00000 0.00000 0.00000 1.80879 A1 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A2 1.89403 0.00000 0.00000 0.00000 0.00000 1.89403 A3 1.92952 0.00000 0.00000 -0.00001 -0.00001 1.92950 A4 1.89384 0.00000 0.00000 0.00000 0.00000 1.89384 A5 1.93796 0.00000 0.00001 0.00000 0.00001 1.93797 A6 1.91104 0.00000 0.00000 0.00000 -0.00001 1.91104 A7 1.91716 -0.00001 -0.00002 0.00001 -0.00001 1.91716 A8 1.94858 0.00000 -0.00001 0.00001 0.00000 1.94858 A9 1.78103 0.00000 -0.00001 -0.00001 -0.00002 1.78102 A10 2.01121 0.00001 0.00005 0.00001 0.00005 2.01126 A11 1.88283 0.00000 0.00005 0.00000 0.00005 1.88288 A12 1.90768 -0.00001 -0.00007 -0.00001 -0.00008 1.90760 A13 1.86840 -0.00001 -0.00002 -0.00001 -0.00002 1.86838 A14 1.88279 -0.00001 -0.00002 0.00000 -0.00002 1.88277 A15 2.06498 0.00003 0.00009 -0.00001 0.00008 2.06506 A16 1.86445 0.00000 -0.00002 0.00000 -0.00002 1.86443 A17 1.90397 -0.00001 -0.00001 0.00001 0.00000 1.90397 A18 1.87020 -0.00001 -0.00003 0.00000 -0.00003 1.87017 A19 1.90849 0.00000 0.00001 0.00000 0.00001 1.90850 A20 1.93819 0.00000 -0.00003 0.00000 -0.00002 1.93817 A21 1.86480 0.00001 -0.00001 0.00002 0.00001 1.86481 A22 1.90701 0.00000 0.00003 -0.00001 0.00001 1.90702 A23 1.91224 0.00000 0.00001 0.00000 0.00001 1.91225 A24 1.93261 -0.00001 -0.00002 0.00000 -0.00002 1.93259 A25 1.93322 0.00000 0.00001 0.00000 0.00000 1.93322 A26 1.93081 0.00000 0.00001 0.00000 0.00000 1.93081 A27 1.92748 0.00000 -0.00001 0.00000 -0.00001 1.92747 A28 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A29 1.89951 0.00000 0.00000 0.00000 0.00000 1.89951 A30 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A31 1.91876 0.00000 -0.00002 0.00001 -0.00001 1.91875 A32 1.90566 0.00000 0.00004 0.00001 0.00005 1.90571 A33 1.94536 0.00001 0.00001 -0.00004 -0.00002 1.94533 A34 1.90541 0.00000 0.00000 0.00002 0.00002 1.90542 A35 1.90441 0.00000 -0.00006 0.00001 -0.00006 1.90435 A36 1.88358 0.00000 0.00003 -0.00001 0.00003 1.88361 A37 1.99869 0.00000 -0.00001 -0.00002 -0.00002 1.99867 A38 1.89677 0.00000 -0.00001 0.00001 -0.00001 1.89676 D1 3.02718 0.00000 -0.00017 -0.00013 -0.00030 3.02688 D2 -1.00256 0.00000 -0.00013 -0.00011 -0.00024 -1.00280 D3 1.03311 0.00000 -0.00022 -0.00012 -0.00034 1.03277 D4 0.92075 0.00000 -0.00018 -0.00013 -0.00031 0.92044 D5 -3.10900 0.00000 -0.00013 -0.00011 -0.00025 -3.10925 D6 -1.07332 0.00000 -0.00022 -0.00013 -0.00035 -1.07367 D7 -1.17014 0.00000 -0.00018 -0.00013 -0.00032 -1.17046 D8 1.08330 0.00000 -0.00014 -0.00012 -0.00026 1.08304 D9 3.11898 0.00000 -0.00023 -0.00013 -0.00036 3.11862 D10 -1.13244 0.00000 -0.00042 0.00002 -0.00040 -1.13284 D11 0.86855 0.00000 -0.00046 0.00002 -0.00044 0.86810 D12 2.99300 0.00000 -0.00045 0.00001 -0.00044 2.99256 D13 2.93192 0.00000 -0.00044 0.00000 -0.00043 2.93148 D14 -1.35028 0.00000 -0.00048 0.00000 -0.00048 -1.35076 D15 0.77417 0.00000 -0.00047 0.00000 -0.00047 0.77370 D16 0.79545 0.00000 -0.00042 0.00001 -0.00040 0.79504 D17 2.79643 0.00000 -0.00046 0.00001 -0.00044 2.79599 D18 -1.36230 0.00000 -0.00045 0.00001 -0.00044 -1.36274 D19 0.90550 0.00000 -0.00047 -0.00008 -0.00055 0.90495 D20 -1.18439 0.00000 -0.00048 -0.00012 -0.00059 -1.18498 D21 3.01949 0.00000 -0.00055 -0.00009 -0.00064 3.01885 D22 3.10834 0.00000 -0.00045 -0.00006 -0.00052 3.10783 D23 1.01845 0.00000 -0.00046 -0.00010 -0.00056 1.01789 D24 -1.06085 -0.00001 -0.00054 -0.00008 -0.00061 -1.06146 D25 -1.05173 0.00000 -0.00041 -0.00007 -0.00048 -1.05221 D26 3.14156 0.00000 -0.00042 -0.00010 -0.00053 3.14104 D27 1.06226 0.00000 -0.00050 -0.00008 -0.00058 1.06169 D28 -2.93302 0.00000 -0.00063 -0.00006 -0.00068 -2.93370 D29 1.33092 0.00001 -0.00062 -0.00006 -0.00068 1.33023 D30 -0.86797 -0.00001 -0.00067 -0.00006 -0.00073 -0.86870 D31 0.69077 0.00000 -0.00010 0.00001 -0.00009 0.69068 D32 2.79652 0.00000 -0.00008 -0.00001 -0.00008 2.79644 D33 -1.37740 -0.00001 -0.00011 0.00000 -0.00011 -1.37752 D34 -1.44919 0.00000 -0.00014 0.00002 -0.00012 -1.44931 D35 0.65657 0.00000 -0.00011 0.00000 -0.00011 0.65645 D36 2.76582 -0.00001 -0.00015 0.00001 -0.00014 2.76568 D37 2.82160 0.00000 -0.00009 0.00001 -0.00008 2.82152 D38 -1.35582 0.00000 -0.00007 -0.00001 -0.00008 -1.35590 D39 0.75343 0.00000 -0.00011 0.00000 -0.00011 0.75333 D40 -1.12560 0.00000 -0.00003 0.00000 -0.00003 -1.12563 D41 3.07109 0.00000 -0.00004 0.00000 -0.00003 3.07105 D42 0.98007 0.00000 -0.00003 0.00001 -0.00003 0.98004 D43 0.98103 0.00000 -0.00001 -0.00001 -0.00002 0.98101 D44 -1.10547 0.00000 -0.00002 -0.00001 -0.00003 -1.10550 D45 3.08670 0.00000 -0.00002 -0.00001 -0.00002 3.08668 D46 3.08879 0.00000 0.00001 -0.00002 -0.00001 3.08878 D47 1.00229 0.00000 0.00000 -0.00002 -0.00002 1.00228 D48 -1.08872 0.00000 0.00000 -0.00001 -0.00001 -1.08873 D49 3.05293 0.00000 -0.00002 -0.00006 -0.00008 3.05285 D50 0.98721 0.00000 -0.00004 -0.00007 -0.00010 0.98711 D51 -1.11744 0.00000 -0.00007 -0.00005 -0.00011 -1.11756 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.093554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.089 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5202 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5151 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4844 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5229 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5211 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4258 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(11,14) 1.091 -DE/DX = 0.0 ! ! R17 R(15,16) 1.09 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0854 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9572 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6643 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5199 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5532 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5089 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.037 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4947 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8455 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6456 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.0457 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.2338 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.8784 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3022 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0515 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8761 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.3148 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.825 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0896 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.1543 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3482 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.0502 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.8451 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.2635 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.5633 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.7304 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.7654 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.6273 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4365 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8574 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.834 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.235 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.9367 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.1862 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.4607 -DE/DX = 0.0 ! ! A34 A(16,15,17) 109.1718 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.1145 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9213 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.5166 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.6769 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 173.4448 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -57.4427 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 59.1931 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 52.755 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -178.1325 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -61.4967 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -67.0441 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 62.0684 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 178.7042 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -64.8839 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 49.764 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 171.4861 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 167.9866 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -77.3654 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 44.3567 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 45.5758 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 160.2237 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -78.0542 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 51.8814 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -67.8607 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 173.0041 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 178.095 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.3529 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -60.7822 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -60.2597 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.9982 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 60.8631 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -168.0495 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 76.2558 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -49.7312 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 39.578 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 160.229 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -78.9194 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -83.0325 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 37.6184 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 158.47 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 161.666 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -77.683 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 43.1686 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -64.4921 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 175.9602 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 56.1539 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 56.2089 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -63.3387 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.855 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 176.9749 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 57.4272 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -62.3791 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 174.9201 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 56.563 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -64.0248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076134 -1.047731 -0.364816 2 6 0 2.058818 -1.329208 -0.633329 3 1 0 1.985582 -1.377826 -1.719653 4 1 0 1.855630 -2.319560 -0.228461 5 6 0 1.061472 -0.333625 -0.063161 6 6 0 -0.344482 -0.649744 -0.583664 7 1 0 -0.330179 -0.487553 -1.662957 8 1 0 -0.528699 -1.715436 -0.426340 9 6 0 -1.523627 0.103484 0.017601 10 1 0 -1.242395 1.147701 0.178462 11 6 0 -2.734621 0.045718 -0.901068 12 1 0 -2.532930 0.562899 -1.839562 13 1 0 -3.595564 0.525612 -0.432861 14 1 0 -2.998103 -0.990276 -1.119383 15 6 0 1.182579 -0.221480 1.442916 16 1 0 2.219353 -0.029436 1.719138 17 1 0 0.858455 -1.155331 1.898337 18 1 0 0.557308 0.575214 1.833365 19 8 0 1.502937 0.938936 -0.687033 20 8 0 0.964076 2.003820 -0.177475 21 8 0 -1.811257 -0.512038 1.271130 22 1 0 -2.497824 -0.009131 1.709179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089155 0.000000 3 H 1.770268 1.089875 0.000000 4 H 1.767985 1.089037 1.768447 0.000000 5 C 2.158659 1.520190 2.165249 2.145216 0.000000 6 C 3.450637 2.497997 2.692540 2.784771 1.532175 7 H 3.688080 2.734196 2.481643 3.192459 2.125966 8 H 3.666666 2.624360 2.847499 2.467620 2.137743 9 C 4.757030 3.912829 4.186512 4.165461 2.623036 10 H 4.874911 4.206196 4.516742 4.667467 2.749637 11 C 5.937008 4.993913 4.997687 5.207432 3.905932 12 H 6.019186 5.110696 4.919120 5.492147 4.108415 13 H 6.855041 5.954207 6.035570 6.152423 4.750047 14 H 6.121195 5.091521 5.034644 5.110721 4.245815 15 C 2.745202 2.511105 3.461762 2.765581 1.515095 16 H 2.472623 2.692449 3.701094 3.028218 2.147047 17 H 3.170416 2.807211 3.796021 2.621652 2.136327 18 H 3.716239 3.459180 4.298636 3.783713 2.162632 19 O 2.554529 2.335886 2.581983 3.309453 1.484425 20 O 3.715891 3.537702 3.854520 4.414645 2.342264 21 O 5.181687 4.390013 4.910231 4.354535 3.172497 22 H 6.037313 5.290835 5.807852 5.295762 3.989370 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.092880 1.753947 0.000000 9 C 1.522911 2.144276 2.120244 0.000000 10 H 2.148928 2.626217 3.012092 1.093323 0.000000 11 C 2.509418 2.578021 2.862363 1.521117 2.146274 12 H 2.799480 2.446783 3.347379 2.163056 2.465745 13 H 3.460309 3.633507 3.798421 2.161951 2.509605 14 H 2.728491 2.768758 2.665356 2.159428 3.055791 15 C 2.573393 3.464921 2.941853 3.075821 3.058430 16 H 3.501561 4.260112 3.872656 4.113732 3.967748 17 H 2.804105 3.813344 2.764423 3.285741 3.560266 18 H 2.855832 3.760501 3.395991 2.801752 2.511050 19 O 2.438759 2.519447 3.352790 3.217853 2.886089 20 O 2.986423 3.176270 4.015368 3.136558 2.393355 21 O 2.368682 3.286801 2.444285 1.425810 2.066945 22 H 3.210046 4.037186 3.368883 1.955295 2.292914 11 12 13 14 15 11 C 0.000000 12 H 1.090380 0.000000 13 H 1.091209 1.763346 0.000000 14 H 1.091040 1.774090 1.768103 0.000000 15 C 4.572757 5.019454 5.187228 4.963319 0.000000 16 H 5.604729 5.966523 6.225145 6.016832 1.089991 17 H 4.710560 5.331575 5.300786 4.899686 1.088367 18 H 4.312109 4.800012 4.731235 4.879593 1.085419 19 O 4.335960 4.214018 5.121538 4.916112 2.446605 20 O 4.247130 4.131324 4.800067 5.054767 2.761407 21 O 2.425312 3.369378 2.676575 2.711433 3.012804 22 H 2.621539 3.594720 2.465627 3.035406 3.696127 16 17 18 19 20 16 H 0.000000 17 H 1.775330 0.000000 18 H 1.772298 1.757753 0.000000 19 O 2.690847 3.389019 2.716415 0.000000 20 O 3.050736 3.781585 2.499971 1.297690 0.000000 21 O 4.084046 2.816838 2.666145 4.113832 4.016277 22 H 4.717231 3.551642 3.112991 4.758861 4.426758 21 22 21 O 0.000000 22 H 0.957171 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.062659 -0.897590 -0.660516 2 6 0 2.046661 -1.039050 -1.026570 3 1 0 1.993914 -0.683330 -2.055409 4 1 0 1.820748 -2.104355 -1.017090 5 6 0 1.053455 -0.301943 -0.142719 6 6 0 -0.346666 -0.374749 -0.760715 7 1 0 -0.308869 0.172530 -1.704346 8 1 0 -0.549916 -1.419495 -1.008873 9 6 0 -1.525864 0.129447 0.060586 10 1 0 -1.232161 1.035197 0.597904 11 6 0 -2.719433 0.439095 -0.830093 12 1 0 -2.491715 1.260692 -1.509837 13 1 0 -3.582037 0.731351 -0.229062 14 1 0 -2.994147 -0.438263 -1.417581 15 6 0 1.146823 -0.753931 1.300369 16 1 0 2.180778 -0.698865 1.640932 17 1 0 0.799873 -1.782732 1.376114 18 1 0 0.526098 -0.143537 1.948640 19 8 0 1.526089 1.101212 -0.248979 20 8 0 0.993455 1.915333 0.609803 21 8 0 -1.847121 -0.897581 0.995970 22 1 0 -2.534468 -0.576532 1.579628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2285757 1.0947957 1.0203935 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36355 -19.31357 -19.25555 -10.36125 -10.34067 Alpha occ. eigenvalues -- -10.29253 -10.28637 -10.27923 -10.27601 -1.29903 Alpha occ. eigenvalues -- -1.13143 -0.99152 -0.89523 -0.86048 -0.80050 Alpha occ. eigenvalues -- -0.79691 -0.70366 -0.67049 -0.61955 -0.60129 Alpha occ. eigenvalues -- -0.58890 -0.57468 -0.54395 -0.53581 -0.50373 Alpha occ. eigenvalues -- -0.49910 -0.49229 -0.47650 -0.47240 -0.46639 Alpha occ. eigenvalues -- -0.45731 -0.44101 -0.43178 -0.40368 -0.37259 Alpha occ. eigenvalues -- -0.35644 -0.34738 Alpha virt. eigenvalues -- 0.02862 0.03274 0.03728 0.04424 0.05096 Alpha virt. eigenvalues -- 0.05250 0.05660 0.06097 0.07115 0.07504 Alpha virt. eigenvalues -- 0.07688 0.08350 0.09097 0.09648 0.10360 Alpha virt. eigenvalues -- 0.11343 0.11582 0.11716 0.12601 0.12816 Alpha virt. eigenvalues -- 0.13171 0.13400 0.13723 0.14316 0.14513 Alpha virt. eigenvalues -- 0.14678 0.15143 0.15440 0.16126 0.17043 Alpha virt. eigenvalues -- 0.17442 0.17859 0.18252 0.18962 0.19463 Alpha virt. eigenvalues -- 0.19978 0.20315 0.20676 0.21002 0.22151 Alpha virt. eigenvalues -- 0.22295 0.22774 0.23385 0.23665 0.24028 Alpha virt. eigenvalues -- 0.24662 0.24904 0.25627 0.25869 0.26532 Alpha virt. eigenvalues -- 0.27387 0.27930 0.28256 0.28447 0.28745 Alpha virt. eigenvalues -- 0.29165 0.29550 0.29952 0.30883 0.31044 Alpha virt. eigenvalues -- 0.31977 0.32835 0.33475 0.33733 0.33926 Alpha virt. eigenvalues -- 0.34422 0.34900 0.35105 0.35509 0.36182 Alpha virt. eigenvalues -- 0.36724 0.36833 0.37277 0.37643 0.38149 Alpha virt. eigenvalues -- 0.38488 0.38643 0.39291 0.39541 0.40200 Alpha virt. eigenvalues -- 0.40633 0.40676 0.41743 0.41839 0.41990 Alpha virt. eigenvalues -- 0.42532 0.42728 0.42879 0.43573 0.44145 Alpha virt. eigenvalues -- 0.44585 0.45330 0.45720 0.46055 0.46397 Alpha virt. eigenvalues -- 0.47362 0.47557 0.48343 0.48662 0.48687 Alpha virt. eigenvalues -- 0.49173 0.49590 0.49890 0.50197 0.50609 Alpha virt. eigenvalues -- 0.51520 0.52062 0.52417 0.53113 0.53552 Alpha virt. eigenvalues -- 0.54605 0.55107 0.55414 0.55700 0.55790 Alpha virt. eigenvalues -- 0.56678 0.57229 0.57451 0.57542 0.58515 Alpha virt. eigenvalues -- 0.59478 0.60054 0.60922 0.61027 0.61708 Alpha virt. eigenvalues -- 0.62194 0.63151 0.63644 0.64366 0.64668 Alpha virt. eigenvalues -- 0.65418 0.66454 0.66695 0.67255 0.67749 Alpha virt. eigenvalues -- 0.68783 0.69762 0.70295 0.70639 0.72244 Alpha virt. eigenvalues -- 0.72560 0.73396 0.73570 0.74031 0.74655 Alpha virt. eigenvalues -- 0.75446 0.75788 0.77044 0.77326 0.78350 Alpha virt. eigenvalues -- 0.78456 0.78702 0.79978 0.80604 0.81304 Alpha virt. eigenvalues -- 0.81518 0.82415 0.83665 0.84037 0.84793 Alpha virt. eigenvalues -- 0.84942 0.85490 0.86243 0.87232 0.87286 Alpha virt. eigenvalues -- 0.87704 0.88237 0.88807 0.89339 0.89554 Alpha virt. eigenvalues -- 0.90010 0.91089 0.91585 0.91633 0.92575 Alpha virt. eigenvalues -- 0.93361 0.93903 0.94034 0.94464 0.94840 Alpha virt. eigenvalues -- 0.95657 0.95766 0.96780 0.97531 0.98261 Alpha virt. eigenvalues -- 0.99379 0.99593 1.00123 1.00447 1.01559 Alpha virt. eigenvalues -- 1.02129 1.02704 1.03524 1.03927 1.04742 Alpha virt. eigenvalues -- 1.05410 1.06010 1.06675 1.07480 1.07543 Alpha virt. eigenvalues -- 1.08643 1.08894 1.09524 1.09810 1.10742 Alpha virt. eigenvalues -- 1.11200 1.12092 1.12273 1.12841 1.13520 Alpha virt. eigenvalues -- 1.14228 1.14662 1.15054 1.16438 1.17516 Alpha virt. eigenvalues -- 1.18069 1.18625 1.18968 1.19957 1.20642 Alpha virt. eigenvalues -- 1.20802 1.21552 1.22283 1.23551 1.24286 Alpha virt. eigenvalues -- 1.24614 1.25297 1.26349 1.26634 1.27465 Alpha virt. eigenvalues -- 1.28270 1.29290 1.30291 1.30483 1.31783 Alpha virt. eigenvalues -- 1.32593 1.33339 1.33807 1.34114 1.35496 Alpha virt. eigenvalues -- 1.36033 1.36813 1.37390 1.37813 1.38378 Alpha virt. eigenvalues -- 1.39574 1.40606 1.41181 1.42382 1.42431 Alpha virt. eigenvalues -- 1.43928 1.44491 1.45074 1.45523 1.46592 Alpha virt. eigenvalues -- 1.47538 1.47856 1.48596 1.49139 1.50351 Alpha virt. eigenvalues -- 1.50914 1.51943 1.52316 1.53032 1.54349 Alpha virt. eigenvalues -- 1.54644 1.55222 1.56398 1.57163 1.57602 Alpha virt. eigenvalues -- 1.58092 1.58449 1.59304 1.59961 1.60051 Alpha virt. eigenvalues -- 1.60833 1.61219 1.62089 1.62525 1.62782 Alpha virt. eigenvalues -- 1.63204 1.63717 1.64746 1.65601 1.66079 Alpha virt. eigenvalues -- 1.66518 1.67209 1.68560 1.68863 1.70178 Alpha virt. eigenvalues -- 1.71122 1.71729 1.72078 1.72465 1.73517 Alpha virt. eigenvalues -- 1.74299 1.74945 1.75893 1.76398 1.77764 Alpha virt. eigenvalues -- 1.78168 1.78396 1.79267 1.80696 1.81235 Alpha virt. eigenvalues -- 1.81362 1.82525 1.83220 1.84514 1.84988 Alpha virt. eigenvalues -- 1.85747 1.85916 1.86822 1.86986 1.88065 Alpha virt. eigenvalues -- 1.89033 1.89688 1.90493 1.91426 1.92071 Alpha virt. eigenvalues -- 1.93507 1.94646 1.96003 1.96769 1.97771 Alpha virt. eigenvalues -- 1.97985 1.99536 2.00442 2.02223 2.02518 Alpha virt. eigenvalues -- 2.02698 2.03384 2.04401 2.05158 2.05744 Alpha virt. eigenvalues -- 2.07499 2.07979 2.09073 2.09590 2.10546 Alpha virt. eigenvalues -- 2.10998 2.12120 2.13612 2.14559 2.14847 Alpha virt. eigenvalues -- 2.15635 2.17693 2.18017 2.19230 2.20826 Alpha virt. eigenvalues -- 2.21400 2.22454 2.23074 2.23848 2.25553 Alpha virt. eigenvalues -- 2.26880 2.27680 2.28288 2.29851 2.31321 Alpha virt. eigenvalues -- 2.31816 2.32075 2.33615 2.35131 2.35685 Alpha virt. eigenvalues -- 2.37429 2.38744 2.39481 2.40327 2.42108 Alpha virt. eigenvalues -- 2.43229 2.44358 2.46203 2.47244 2.48194 Alpha virt. eigenvalues -- 2.48532 2.51361 2.52682 2.54473 2.56273 Alpha virt. eigenvalues -- 2.58267 2.59751 2.60616 2.61827 2.62482 Alpha virt. eigenvalues -- 2.66585 2.67173 2.68551 2.70716 2.71556 Alpha virt. eigenvalues -- 2.72330 2.75428 2.76650 2.78671 2.79879 Alpha virt. eigenvalues -- 2.83957 2.84870 2.87213 2.90653 2.91160 Alpha virt. eigenvalues -- 2.93560 2.94934 2.96946 2.98820 2.99166 Alpha virt. eigenvalues -- 3.00845 3.03075 3.04587 3.09192 3.09807 Alpha virt. eigenvalues -- 3.12282 3.15631 3.17274 3.19786 3.21967 Alpha virt. eigenvalues -- 3.22983 3.27668 3.28385 3.29112 3.31123 Alpha virt. eigenvalues -- 3.32051 3.32278 3.34892 3.36333 3.37618 Alpha virt. eigenvalues -- 3.38860 3.41422 3.41977 3.42165 3.44167 Alpha virt. eigenvalues -- 3.45108 3.46302 3.47901 3.48306 3.49602 Alpha virt. eigenvalues -- 3.51244 3.51750 3.52951 3.53983 3.54930 Alpha virt. eigenvalues -- 3.56006 3.56445 3.57074 3.58472 3.59564 Alpha virt. eigenvalues -- 3.60316 3.61387 3.61768 3.62626 3.63309 Alpha virt. eigenvalues -- 3.65224 3.65785 3.67315 3.67552 3.69899 Alpha virt. eigenvalues -- 3.70648 3.70964 3.71659 3.74001 3.74393 Alpha virt. eigenvalues -- 3.75328 3.76494 3.77086 3.78921 3.79674 Alpha virt. eigenvalues -- 3.80514 3.80933 3.82809 3.83878 3.85123 Alpha virt. eigenvalues -- 3.86230 3.88531 3.89790 3.90314 3.92450 Alpha virt. eigenvalues -- 3.93295 3.94444 3.95366 3.96318 3.96656 Alpha virt. eigenvalues -- 3.98898 4.00076 4.00506 4.03028 4.03775 Alpha virt. eigenvalues -- 4.03904 4.05188 4.06645 4.07629 4.09600 Alpha virt. eigenvalues -- 4.10036 4.10639 4.12673 4.13462 4.13952 Alpha virt. eigenvalues -- 4.15819 4.16774 4.18098 4.19411 4.19958 Alpha virt. eigenvalues -- 4.20861 4.23915 4.25824 4.26431 4.27629 Alpha virt. eigenvalues -- 4.28512 4.30137 4.32127 4.32579 4.34729 Alpha virt. eigenvalues -- 4.35772 4.38023 4.38864 4.40757 4.42126 Alpha virt. eigenvalues -- 4.43568 4.44813 4.45051 4.46862 4.48895 Alpha virt. eigenvalues -- 4.49651 4.51900 4.52303 4.54327 4.56531 Alpha virt. eigenvalues -- 4.57288 4.58556 4.59352 4.60371 4.61531 Alpha virt. eigenvalues -- 4.62513 4.64505 4.65119 4.65444 4.67212 Alpha virt. eigenvalues -- 4.68050 4.69505 4.70493 4.73066 4.74053 Alpha virt. eigenvalues -- 4.76062 4.77411 4.79328 4.80816 4.81851 Alpha virt. eigenvalues -- 4.84024 4.85524 4.85938 4.87286 4.88097 Alpha virt. eigenvalues -- 4.90345 4.90774 4.91962 4.93711 4.96803 Alpha virt. eigenvalues -- 4.97958 5.00267 5.01152 5.02660 5.04189 Alpha virt. eigenvalues -- 5.05338 5.06125 5.08079 5.09854 5.10490 Alpha virt. eigenvalues -- 5.12023 5.12447 5.13869 5.14707 5.17170 Alpha virt. eigenvalues -- 5.18351 5.19269 5.20764 5.21677 5.23206 Alpha virt. eigenvalues -- 5.25369 5.25767 5.26902 5.28592 5.30221 Alpha virt. eigenvalues -- 5.31302 5.33880 5.34263 5.35847 5.37924 Alpha virt. eigenvalues -- 5.39398 5.42788 5.43113 5.45315 5.47635 Alpha virt. eigenvalues -- 5.49460 5.51915 5.53316 5.55719 5.56883 Alpha virt. eigenvalues -- 5.58561 5.60071 5.61142 5.63259 5.65184 Alpha virt. eigenvalues -- 5.68326 5.70858 5.78021 5.80956 5.83219 Alpha virt. eigenvalues -- 5.85306 5.86492 5.88592 5.89800 5.91683 Alpha virt. eigenvalues -- 5.93058 5.95333 5.96185 5.99110 5.99336 Alpha virt. eigenvalues -- 6.01304 6.02420 6.07484 6.08507 6.11567 Alpha virt. eigenvalues -- 6.12499 6.16785 6.27769 6.32512 6.37217 Alpha virt. eigenvalues -- 6.39061 6.41385 6.44667 6.47017 6.53103 Alpha virt. eigenvalues -- 6.53443 6.53913 6.56681 6.60241 6.62182 Alpha virt. eigenvalues -- 6.65099 6.65420 6.66279 6.68347 6.70506 Alpha virt. eigenvalues -- 6.73690 6.75281 6.77742 6.83049 6.85690 Alpha virt. eigenvalues -- 6.89363 6.95520 7.00679 7.02717 7.05829 Alpha virt. eigenvalues -- 7.09883 7.16693 7.19892 7.21979 7.22597 Alpha virt. eigenvalues -- 7.28585 7.31623 7.34968 7.44908 7.49593 Alpha virt. eigenvalues -- 7.52556 7.67853 7.84442 7.93346 8.02118 Alpha virt. eigenvalues -- 8.34658 8.43156 13.88971 15.84759 16.43229 Alpha virt. eigenvalues -- 17.52186 17.74777 18.10601 18.31138 18.64808 Alpha virt. eigenvalues -- 19.73771 Beta occ. eigenvalues -- -19.35430 -19.29701 -19.25554 -10.36157 -10.34063 Beta occ. eigenvalues -- -10.29227 -10.28636 -10.27921 -10.27588 -1.27019 Beta occ. eigenvalues -- -1.13137 -0.97076 -0.88492 -0.84930 -0.79960 Beta occ. eigenvalues -- -0.79616 -0.70185 -0.66143 -0.61620 -0.59051 Beta occ. eigenvalues -- -0.56719 -0.56394 -0.53407 -0.51258 -0.50168 Beta occ. eigenvalues -- -0.49344 -0.48900 -0.47543 -0.46448 -0.45975 Beta occ. eigenvalues -- -0.45486 -0.43968 -0.42029 -0.40259 -0.36715 Beta occ. eigenvalues -- -0.33521 Beta virt. eigenvalues -- -0.02337 0.02870 0.03273 0.03746 0.04433 Beta virt. eigenvalues -- 0.05101 0.05260 0.05675 0.06145 0.07133 Beta virt. eigenvalues -- 0.07508 0.07692 0.08354 0.09130 0.09662 Beta virt. eigenvalues -- 0.10373 0.11360 0.11597 0.11741 0.12687 Beta virt. eigenvalues -- 0.12889 0.13195 0.13437 0.13729 0.14348 Beta virt. eigenvalues -- 0.14554 0.14720 0.15152 0.15542 0.16139 Beta virt. eigenvalues -- 0.17066 0.17489 0.17905 0.18356 0.19305 Beta virt. eigenvalues -- 0.19510 0.20029 0.20353 0.20695 0.21040 Beta virt. eigenvalues -- 0.22204 0.22341 0.22797 0.23589 0.24057 Beta virt. eigenvalues -- 0.24183 0.24722 0.24912 0.25687 0.25932 Beta virt. eigenvalues -- 0.26555 0.27457 0.27962 0.28534 0.28644 Beta virt. eigenvalues -- 0.28924 0.29209 0.29830 0.29982 0.31057 Beta virt. eigenvalues -- 0.31095 0.32009 0.32872 0.33479 0.33773 Beta virt. eigenvalues -- 0.34056 0.34464 0.34929 0.35115 0.35534 Beta virt. eigenvalues -- 0.36299 0.36739 0.36846 0.37344 0.37668 Beta virt. eigenvalues -- 0.38188 0.38477 0.38650 0.39324 0.39589 Beta virt. eigenvalues -- 0.40210 0.40631 0.40691 0.41802 0.41862 Beta virt. eigenvalues -- 0.42026 0.42546 0.42747 0.42911 0.43612 Beta virt. eigenvalues -- 0.44164 0.44611 0.45340 0.45814 0.46099 Beta virt. eigenvalues -- 0.46427 0.47398 0.47569 0.48360 0.48691 Beta virt. eigenvalues -- 0.48707 0.49218 0.49608 0.49900 0.50230 Beta virt. eigenvalues -- 0.50668 0.51580 0.52094 0.52436 0.53118 Beta virt. eigenvalues -- 0.53590 0.54632 0.55121 0.55512 0.55731 Beta virt. eigenvalues -- 0.55805 0.56684 0.57247 0.57509 0.57542 Beta virt. eigenvalues -- 0.58538 0.59493 0.60075 0.60946 0.61044 Beta virt. eigenvalues -- 0.61775 0.62199 0.63174 0.63705 0.64408 Beta virt. eigenvalues -- 0.64753 0.65454 0.66484 0.66769 0.67280 Beta virt. eigenvalues -- 0.67842 0.68884 0.69795 0.70352 0.70683 Beta virt. eigenvalues -- 0.72266 0.72605 0.73441 0.73609 0.74118 Beta virt. eigenvalues -- 0.74679 0.75469 0.75869 0.77085 0.77394 Beta virt. eigenvalues -- 0.78368 0.78545 0.78833 0.80067 0.80788 Beta virt. eigenvalues -- 0.81348 0.81589 0.82437 0.83718 0.84069 Beta virt. eigenvalues -- 0.84827 0.85154 0.85559 0.86273 0.87289 Beta virt. eigenvalues -- 0.87378 0.87821 0.88369 0.88878 0.89394 Beta virt. eigenvalues -- 0.89586 0.90124 0.91135 0.91626 0.91666 Beta virt. eigenvalues -- 0.92645 0.93465 0.93978 0.94077 0.94638 Beta virt. eigenvalues -- 0.94888 0.95734 0.95871 0.96799 0.97732 Beta virt. eigenvalues -- 0.98351 0.99480 0.99618 1.00227 1.00515 Beta virt. eigenvalues -- 1.01683 1.02183 1.02813 1.03596 1.03996 Beta virt. eigenvalues -- 1.04781 1.05459 1.06072 1.06719 1.07523 Beta virt. eigenvalues -- 1.07584 1.08764 1.08979 1.09546 1.09918 Beta virt. eigenvalues -- 1.10808 1.11218 1.12150 1.12327 1.12911 Beta virt. eigenvalues -- 1.13550 1.14265 1.14751 1.15089 1.16458 Beta virt. eigenvalues -- 1.17539 1.18089 1.18687 1.19009 1.19987 Beta virt. eigenvalues -- 1.20816 1.20838 1.21596 1.22403 1.23612 Beta virt. eigenvalues -- 1.24339 1.24651 1.25333 1.26393 1.26730 Beta virt. eigenvalues -- 1.27507 1.28323 1.29315 1.30304 1.30581 Beta virt. eigenvalues -- 1.31796 1.32657 1.33421 1.33870 1.34164 Beta virt. eigenvalues -- 1.35558 1.36086 1.36890 1.37432 1.37877 Beta virt. eigenvalues -- 1.38450 1.39602 1.40722 1.41222 1.42461 Beta virt. eigenvalues -- 1.42594 1.44142 1.44624 1.45141 1.45592 Beta virt. eigenvalues -- 1.46665 1.47660 1.47909 1.48644 1.49301 Beta virt. eigenvalues -- 1.50442 1.50936 1.51994 1.52377 1.53067 Beta virt. eigenvalues -- 1.54387 1.54690 1.55374 1.56474 1.57229 Beta virt. eigenvalues -- 1.57650 1.58120 1.58487 1.59368 1.60045 Beta virt. eigenvalues -- 1.60088 1.60863 1.61335 1.62196 1.62546 Beta virt. eigenvalues -- 1.62810 1.63264 1.63777 1.64791 1.65643 Beta virt. eigenvalues -- 1.66100 1.66590 1.67253 1.68617 1.68901 Beta virt. eigenvalues -- 1.70330 1.71186 1.71785 1.72140 1.72598 Beta virt. eigenvalues -- 1.73668 1.74371 1.74977 1.75919 1.76463 Beta virt. eigenvalues -- 1.77877 1.78292 1.78474 1.79557 1.80748 Beta virt. eigenvalues -- 1.81290 1.81466 1.82576 1.83304 1.84569 Beta virt. eigenvalues -- 1.85038 1.85840 1.85988 1.86899 1.87032 Beta virt. eigenvalues -- 1.88088 1.89227 1.89732 1.90612 1.91578 Beta virt. eigenvalues -- 1.92103 1.93591 1.94707 1.96091 1.96862 Beta virt. eigenvalues -- 1.97856 1.98177 1.99684 2.00637 2.02393 Beta virt. eigenvalues -- 2.02800 2.02823 2.03430 2.04452 2.05320 Beta virt. eigenvalues -- 2.05904 2.07696 2.08174 2.09152 2.09691 Beta virt. eigenvalues -- 2.10660 2.11217 2.12389 2.13848 2.14728 Beta virt. eigenvalues -- 2.14914 2.15861 2.17964 2.18172 2.19428 Beta virt. eigenvalues -- 2.20941 2.21743 2.22991 2.23765 2.24280 Beta virt. eigenvalues -- 2.25777 2.27010 2.28042 2.28616 2.30169 Beta virt. eigenvalues -- 2.31513 2.31986 2.32650 2.33757 2.35548 Beta virt. eigenvalues -- 2.35879 2.37817 2.38975 2.39822 2.40703 Beta virt. eigenvalues -- 2.42367 2.43451 2.44729 2.46322 2.47465 Beta virt. eigenvalues -- 2.48547 2.48971 2.51660 2.52882 2.54701 Beta virt. eigenvalues -- 2.56551 2.58626 2.59891 2.60905 2.62265 Beta virt. eigenvalues -- 2.62771 2.66930 2.67504 2.68913 2.71097 Beta virt. eigenvalues -- 2.71968 2.72645 2.75587 2.76797 2.78854 Beta virt. eigenvalues -- 2.80230 2.84166 2.85075 2.87414 2.90838 Beta virt. eigenvalues -- 2.91364 2.93730 2.95203 2.97255 2.99180 Beta virt. eigenvalues -- 2.99306 3.01038 3.03320 3.04694 3.09440 Beta virt. eigenvalues -- 3.10106 3.12608 3.15974 3.17394 3.19858 Beta virt. eigenvalues -- 3.22066 3.23080 3.27859 3.28787 3.29678 Beta virt. eigenvalues -- 3.31208 3.32277 3.32647 3.35372 3.36444 Beta virt. eigenvalues -- 3.37715 3.38963 3.41499 3.42027 3.42417 Beta virt. eigenvalues -- 3.44207 3.45319 3.46334 3.48076 3.48513 Beta virt. eigenvalues -- 3.49876 3.51344 3.51816 3.53006 3.54010 Beta virt. eigenvalues -- 3.54964 3.56056 3.56642 3.57135 3.58556 Beta virt. eigenvalues -- 3.59620 3.60359 3.61420 3.61837 3.62663 Beta virt. eigenvalues -- 3.63392 3.65312 3.65835 3.67345 3.67621 Beta virt. eigenvalues -- 3.69953 3.70709 3.71066 3.71756 3.74104 Beta virt. eigenvalues -- 3.74417 3.75391 3.76522 3.77216 3.78962 Beta virt. eigenvalues -- 3.79733 3.80580 3.81009 3.82869 3.83912 Beta virt. eigenvalues -- 3.85198 3.86259 3.88597 3.89817 3.90374 Beta virt. eigenvalues -- 3.92521 3.93415 3.94550 3.95399 3.96358 Beta virt. eigenvalues -- 3.96746 3.98950 4.00123 4.00561 4.03054 Beta virt. eigenvalues -- 4.03815 4.03958 4.05267 4.06685 4.07695 Beta virt. eigenvalues -- 4.09646 4.10088 4.10677 4.12898 4.13565 Beta virt. eigenvalues -- 4.14008 4.15916 4.16802 4.18166 4.19540 Beta virt. eigenvalues -- 4.19988 4.20943 4.24036 4.25899 4.26522 Beta virt. eigenvalues -- 4.27688 4.28590 4.30163 4.32204 4.32672 Beta virt. eigenvalues -- 4.34925 4.35895 4.38132 4.38974 4.40938 Beta virt. eigenvalues -- 4.42208 4.43802 4.44879 4.45258 4.46991 Beta virt. eigenvalues -- 4.49084 4.49904 4.51965 4.52402 4.54384 Beta virt. eigenvalues -- 4.56814 4.57350 4.58893 4.59665 4.60561 Beta virt. eigenvalues -- 4.61705 4.62943 4.64659 4.65187 4.65609 Beta virt. eigenvalues -- 4.67954 4.68515 4.69847 4.70695 4.73671 Beta virt. eigenvalues -- 4.74777 4.76155 4.77540 4.79410 4.80854 Beta virt. eigenvalues -- 4.81971 4.84272 4.85672 4.86122 4.87443 Beta virt. eigenvalues -- 4.88420 4.90625 4.90895 4.92280 4.93859 Beta virt. eigenvalues -- 4.97021 4.97997 5.00405 5.01253 5.02787 Beta virt. eigenvalues -- 5.04418 5.05381 5.06254 5.08250 5.09901 Beta virt. eigenvalues -- 5.10601 5.12111 5.12546 5.13980 5.14784 Beta virt. eigenvalues -- 5.17220 5.18453 5.19513 5.20837 5.21766 Beta virt. eigenvalues -- 5.23262 5.25402 5.25856 5.26944 5.28724 Beta virt. eigenvalues -- 5.30354 5.31382 5.33905 5.34328 5.35895 Beta virt. eigenvalues -- 5.37990 5.39516 5.42833 5.43168 5.45394 Beta virt. eigenvalues -- 5.47669 5.49477 5.51951 5.53339 5.55747 Beta virt. eigenvalues -- 5.57010 5.58584 5.60149 5.61171 5.63413 Beta virt. eigenvalues -- 5.65261 5.68363 5.70944 5.78111 5.81504 Beta virt. eigenvalues -- 5.83572 5.85468 5.86637 5.88877 5.89917 Beta virt. eigenvalues -- 5.91729 5.93110 5.95485 5.96528 5.99258 Beta virt. eigenvalues -- 5.99800 6.01551 6.03040 6.08095 6.09594 Beta virt. eigenvalues -- 6.12232 6.13131 6.17031 6.29019 6.35135 Beta virt. eigenvalues -- 6.38048 6.41331 6.43572 6.45438 6.47423 Beta virt. eigenvalues -- 6.53495 6.54756 6.55868 6.57576 6.60492 Beta virt. eigenvalues -- 6.62507 6.65472 6.66286 6.67329 6.70022 Beta virt. eigenvalues -- 6.71684 6.75124 6.75512 6.78990 6.83267 Beta virt. eigenvalues -- 6.90953 6.93791 6.97371 7.00818 7.05408 Beta virt. eigenvalues -- 7.07760 7.11934 7.17173 7.20152 7.23962 Beta virt. eigenvalues -- 7.25794 7.29772 7.31778 7.37686 7.46442 Beta virt. eigenvalues -- 7.49725 7.55569 7.67885 7.85540 7.93434 Beta virt. eigenvalues -- 8.03381 8.34675 8.44169 13.91683 15.86112 Beta virt. eigenvalues -- 16.43300 17.52200 17.74774 18.10627 18.31160 Beta virt. eigenvalues -- 18.64825 19.73799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402551 0.440225 -0.012525 0.001950 -0.059281 0.018660 2 C 0.440225 7.396924 0.522414 0.432820 -0.886314 -0.072186 3 H -0.012525 0.522414 0.433835 -0.002108 -0.084800 -0.073818 4 H 0.001950 0.432820 -0.002108 0.370578 -0.055902 0.001685 5 C -0.059281 -0.886314 -0.084800 -0.055902 7.677082 -0.935915 6 C 0.018660 -0.072186 -0.073818 0.001685 -0.935915 7.257193 7 H -0.009736 -0.142375 -0.042100 -0.002369 -0.384443 0.597162 8 H -0.002591 -0.037579 -0.002301 -0.008179 -0.012141 0.194387 9 C -0.000473 -0.027478 0.004631 0.000525 0.199047 -0.302315 10 H -0.000931 0.003849 0.000744 0.000519 0.024401 -0.093267 11 C 0.000318 -0.003434 -0.000735 0.000754 -0.042181 0.082911 12 H 0.000108 0.000603 0.000242 -0.000060 0.007387 -0.003955 13 H 0.000010 0.000408 -0.000076 0.000145 -0.005764 0.001232 14 H 0.000054 -0.000348 -0.000051 0.000062 0.006301 -0.014060 15 C -0.052807 -0.156245 0.006144 -0.007179 -0.644274 -0.075058 16 H -0.009482 -0.044111 -0.007091 -0.002884 -0.228001 0.060943 17 H -0.001098 -0.044022 -0.004571 -0.000986 0.092668 -0.000765 18 H -0.001907 0.048639 0.004346 0.001395 -0.064066 -0.072151 19 O 0.012435 0.009322 0.037617 -0.003930 -0.536124 0.251339 20 O -0.000754 0.019594 -0.005271 -0.000644 -0.143289 0.078200 21 O -0.000571 -0.000216 0.000244 -0.003016 -0.041702 0.008913 22 H 0.000157 -0.000114 0.000051 0.000194 0.031339 -0.028939 7 8 9 10 11 12 1 H -0.009736 -0.002591 -0.000473 -0.000931 0.000318 0.000108 2 C -0.142375 -0.037579 -0.027478 0.003849 -0.003434 0.000603 3 H -0.042100 -0.002301 0.004631 0.000744 -0.000735 0.000242 4 H -0.002369 -0.008179 0.000525 0.000519 0.000754 -0.000060 5 C -0.384443 -0.012141 0.199047 0.024401 -0.042181 0.007387 6 C 0.597162 0.194387 -0.302315 -0.093267 0.082911 -0.003955 7 H 0.661078 -0.049877 -0.045592 -0.004734 -0.028799 -0.005548 8 H -0.049877 0.468145 0.014179 0.018919 -0.047141 -0.002424 9 C -0.045592 0.014179 5.541816 0.463831 -0.325788 -0.016406 10 H -0.004734 0.018919 0.463831 0.485546 -0.122664 -0.007264 11 C -0.028799 -0.047141 -0.325788 -0.122664 6.469098 0.426349 12 H -0.005548 -0.002424 -0.016406 -0.007264 0.426349 0.339126 13 H 0.001793 -0.003284 -0.028564 -0.012385 0.419102 0.004931 14 H -0.010889 -0.007089 -0.042383 -0.013277 0.424567 0.006596 15 C 0.036015 0.046852 -0.019708 0.003281 -0.000691 -0.000688 16 H 0.009996 0.008291 -0.012344 0.000761 -0.000189 -0.000324 17 H 0.008864 -0.011203 0.009755 -0.004679 -0.001105 0.000009 18 H -0.007976 0.001748 0.001396 0.001238 0.000247 0.000140 19 O 0.034798 0.002407 0.000145 0.009651 -0.004183 -0.002522 20 O 0.013767 0.000169 -0.012431 -0.043836 0.001445 0.001040 21 O 0.018830 -0.003337 -0.113271 -0.036325 0.023504 0.002501 22 H -0.005450 -0.006255 0.007219 0.010165 0.023403 -0.002767 13 14 15 16 17 18 1 H 0.000010 0.000054 -0.052807 -0.009482 -0.001098 -0.001907 2 C 0.000408 -0.000348 -0.156245 -0.044111 -0.044022 0.048639 3 H -0.000076 -0.000051 0.006144 -0.007091 -0.004571 0.004346 4 H 0.000145 0.000062 -0.007179 -0.002884 -0.000986 0.001395 5 C -0.005764 0.006301 -0.644274 -0.228001 0.092668 -0.064066 6 C 0.001232 -0.014060 -0.075058 0.060943 -0.000765 -0.072151 7 H 0.001793 -0.010889 0.036015 0.009996 0.008864 -0.007976 8 H -0.003284 -0.007089 0.046852 0.008291 -0.011203 0.001748 9 C -0.028564 -0.042383 -0.019708 -0.012344 0.009755 0.001396 10 H -0.012385 -0.013277 0.003281 0.000761 -0.004679 0.001238 11 C 0.419102 0.424567 -0.000691 -0.000189 -0.001105 0.000247 12 H 0.004931 0.006596 -0.000688 -0.000324 0.000009 0.000140 13 H 0.345156 -0.006442 0.000667 0.000063 -0.000108 0.000565 14 H -0.006442 0.392478 0.001446 -0.000053 -0.000172 0.000056 15 C 0.000667 0.001446 6.823472 0.570680 0.304991 0.397017 16 H 0.000063 -0.000053 0.570680 0.486877 -0.003446 -0.019989 17 H -0.000108 -0.000172 0.304991 -0.003446 0.379116 -0.022771 18 H 0.000565 0.000056 0.397017 -0.019989 -0.022771 0.398551 19 O 0.000389 -0.000454 0.091261 0.003716 -0.010108 0.001672 20 O 0.001187 -0.000094 -0.001278 0.011043 -0.008516 0.001442 21 O -0.003775 0.001634 0.016202 0.005427 0.002120 -0.017369 22 H 0.001274 0.009780 -0.013262 -0.001062 -0.000204 0.002717 19 20 21 22 1 H 0.012435 -0.000754 -0.000571 0.000157 2 C 0.009322 0.019594 -0.000216 -0.000114 3 H 0.037617 -0.005271 0.000244 0.000051 4 H -0.003930 -0.000644 -0.003016 0.000194 5 C -0.536124 -0.143289 -0.041702 0.031339 6 C 0.251339 0.078200 0.008913 -0.028939 7 H 0.034798 0.013767 0.018830 -0.005450 8 H 0.002407 0.000169 -0.003337 -0.006255 9 C 0.000145 -0.012431 -0.113271 0.007219 10 H 0.009651 -0.043836 -0.036325 0.010165 11 C -0.004183 0.001445 0.023504 0.023403 12 H -0.002522 0.001040 0.002501 -0.002767 13 H 0.000389 0.001187 -0.003775 0.001274 14 H -0.000454 -0.000094 0.001634 0.009780 15 C 0.091261 -0.001278 0.016202 -0.013262 16 H 0.003716 0.011043 0.005427 -0.001062 17 H -0.010108 -0.008516 0.002120 -0.000204 18 H 0.001672 0.001442 -0.017369 0.002717 19 O 8.769103 -0.318828 0.000398 -0.000987 20 O -0.318828 8.820195 0.001193 -0.000542 21 O 0.000398 0.001193 8.604325 0.136359 22 H -0.000987 -0.000542 0.136359 0.812985 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009661 0.013346 -0.005356 -0.001940 -0.025502 0.004677 2 C 0.013346 0.039845 -0.004970 -0.006045 -0.042027 0.009116 3 H -0.005356 -0.004970 0.000766 0.004482 0.004300 0.003501 4 H -0.001940 -0.006045 0.004482 -0.001627 0.010767 -0.008803 5 C -0.025502 -0.042027 0.004300 0.010767 -0.079522 0.075742 6 C 0.004677 0.009116 0.003501 -0.008803 0.075742 -0.069431 7 H -0.001368 -0.011444 0.001819 -0.000538 0.020413 -0.022368 8 H 0.002233 0.007217 -0.002643 -0.000104 -0.029400 0.043355 9 C -0.001512 -0.007230 0.001177 0.000955 0.036336 -0.049188 10 H -0.000249 -0.001741 0.000243 0.000055 0.007994 -0.015649 11 C 0.000188 0.001220 -0.000285 0.000022 -0.006619 0.009098 12 H 0.000002 0.000157 -0.000053 0.000048 -0.002521 0.002744 13 H 0.000027 0.000128 0.000009 -0.000040 0.000841 0.000566 14 H -0.000031 0.000101 0.000033 0.000049 -0.001227 0.001560 15 C 0.001024 -0.002207 -0.002039 0.002908 0.007736 0.045618 16 H 0.001251 0.001258 0.000006 -0.000635 -0.004760 -0.000338 17 H -0.001486 -0.003775 0.000402 -0.000538 0.002508 -0.009684 18 H 0.001173 0.004054 -0.000439 0.000358 -0.009710 0.014803 19 O 0.006973 0.012265 -0.001263 0.000499 -0.005198 -0.036530 20 O -0.000509 0.000426 -0.000115 0.000009 0.041352 0.003924 21 O -0.000091 -0.000417 0.000046 0.000155 0.001911 -0.000228 22 H -0.000043 -0.000032 0.000012 0.000041 -0.000553 0.000828 7 8 9 10 11 12 1 H -0.001368 0.002233 -0.001512 -0.000249 0.000188 0.000002 2 C -0.011444 0.007217 -0.007230 -0.001741 0.001220 0.000157 3 H 0.001819 -0.002643 0.001177 0.000243 -0.000285 -0.000053 4 H -0.000538 -0.000104 0.000955 0.000055 0.000022 0.000048 5 C 0.020413 -0.029400 0.036336 0.007994 -0.006619 -0.002521 6 C -0.022368 0.043355 -0.049188 -0.015649 0.009098 0.002744 7 H 0.011335 -0.002605 0.001201 0.001459 -0.000599 0.000215 8 H -0.002605 -0.002486 -0.007615 -0.004741 0.002658 0.000051 9 C 0.001201 -0.007615 0.028587 0.010752 -0.007286 -0.000277 10 H 0.001459 -0.004741 0.010752 0.006765 -0.001673 -0.000867 11 C -0.000599 0.002658 -0.007286 -0.001673 0.003710 -0.000108 12 H 0.000215 0.000051 -0.000277 -0.000867 -0.000108 0.000175 13 H -0.001016 0.001397 -0.003014 -0.001208 0.001134 0.000579 14 H 0.000289 -0.000768 0.000338 -0.000174 -0.000004 -0.000063 15 C 0.004264 -0.006205 -0.001751 -0.002453 -0.000019 -0.000166 16 H -0.000115 0.000398 -0.000528 -0.000524 0.000240 0.000024 17 H 0.000289 0.000111 0.001984 0.000931 -0.000253 0.000002 18 H -0.000705 0.001408 -0.003577 -0.002880 0.000438 0.000032 19 O 0.008650 -0.002548 0.005082 0.006358 -0.000889 -0.000191 20 O -0.007455 0.003126 -0.008045 -0.010994 0.001647 0.000942 21 O 0.000934 -0.004009 0.003636 0.002130 -0.000981 -0.000278 22 H 0.000082 0.000188 0.000291 -0.000233 -0.000088 -0.000032 13 14 15 16 17 18 1 H 0.000027 -0.000031 0.001024 0.001251 -0.001486 0.001173 2 C 0.000128 0.000101 -0.002207 0.001258 -0.003775 0.004054 3 H 0.000009 0.000033 -0.002039 0.000006 0.000402 -0.000439 4 H -0.000040 0.000049 0.002908 -0.000635 -0.000538 0.000358 5 C 0.000841 -0.001227 0.007736 -0.004760 0.002508 -0.009710 6 C 0.000566 0.001560 0.045618 -0.000338 -0.009684 0.014803 7 H -0.001016 0.000289 0.004264 -0.000115 0.000289 -0.000705 8 H 0.001397 -0.000768 -0.006205 0.000398 0.000111 0.001408 9 C -0.003014 0.000338 -0.001751 -0.000528 0.001984 -0.003577 10 H -0.001208 -0.000174 -0.002453 -0.000524 0.000931 -0.002880 11 C 0.001134 -0.000004 -0.000019 0.000240 -0.000253 0.000438 12 H 0.000579 -0.000063 -0.000166 0.000024 0.000002 0.000032 13 H -0.000627 0.000408 0.000348 0.000033 -0.000085 0.000343 14 H 0.000408 -0.000432 -0.000198 -0.000019 -0.000009 -0.000014 15 C 0.000348 -0.000198 -0.035151 0.000629 0.012924 -0.007867 16 H 0.000033 -0.000019 0.000629 0.001034 -0.001218 0.002437 17 H -0.000085 -0.000009 0.012924 -0.001218 -0.004099 0.000311 18 H 0.000343 -0.000014 -0.007867 0.002437 0.000311 0.002706 19 O -0.000594 0.000079 -0.012751 0.001990 -0.000705 0.003572 20 O 0.000631 0.000017 -0.008552 -0.002418 0.001977 -0.008978 21 O -0.000116 -0.000225 -0.002079 -0.000270 0.001044 -0.001919 22 H 0.000094 0.000039 -0.000060 0.000000 -0.000034 0.000005 19 20 21 22 1 H 0.006973 -0.000509 -0.000091 -0.000043 2 C 0.012265 0.000426 -0.000417 -0.000032 3 H -0.001263 -0.000115 0.000046 0.000012 4 H 0.000499 0.000009 0.000155 0.000041 5 C -0.005198 0.041352 0.001911 -0.000553 6 C -0.036530 0.003924 -0.000228 0.000828 7 H 0.008650 -0.007455 0.000934 0.000082 8 H -0.002548 0.003126 -0.004009 0.000188 9 C 0.005082 -0.008045 0.003636 0.000291 10 H 0.006358 -0.010994 0.002130 -0.000233 11 C -0.000889 0.001647 -0.000981 -0.000088 12 H -0.000191 0.000942 -0.000278 -0.000032 13 H -0.000594 0.000631 -0.000116 0.000094 14 H 0.000079 0.000017 -0.000225 0.000039 15 C -0.012751 -0.008552 -0.002079 -0.000060 16 H 0.001990 -0.002418 -0.000270 0.000000 17 H -0.000705 0.001977 0.001044 -0.000034 18 H 0.003572 -0.008978 -0.001919 0.000005 19 O 0.495848 -0.178858 0.000686 0.000021 20 O -0.178858 0.866357 -0.000993 0.000160 21 O 0.000686 -0.000993 0.001778 -0.000116 22 H 0.000021 0.000160 -0.000116 -0.000420 Mulliken charges and spin densities: 1 2 1 H 0.275688 0.002469 2 C -1.460376 0.009246 3 H 0.225182 -0.000366 4 H 0.276628 0.000078 5 C 2.085972 0.002860 6 C -0.880197 0.003316 7 H 0.357587 0.002737 8 H 0.438305 -0.000981 9 C 0.704209 0.000316 10 H 0.316455 -0.006701 11 C -1.294787 0.001551 12 H 0.252925 0.000416 13 H 0.283477 -0.000162 14 H 0.252336 -0.000252 15 C -1.326838 -0.006046 16 H 0.171181 -0.001524 17 H 0.316232 0.000598 18 H 0.345059 -0.004450 19 O -0.347118 0.302497 20 O -0.413792 0.693650 21 O -0.602069 0.000599 22 H 0.023940 0.000149 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.682879 0.011427 5 C 2.085972 0.002860 6 C -0.084305 0.005073 9 C 1.020664 -0.006385 11 C -0.506048 0.001553 15 C -0.494366 -0.011422 19 O -0.347118 0.302497 20 O -0.413792 0.693650 21 O -0.578129 0.000748 Electronic spatial extent (au): = 1357.5870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1809 Y= -1.4938 Z= -0.5496 Tot= 1.9819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1871 YY= -61.6422 ZZ= -53.8207 XY= -6.3413 XZ= -2.0555 YZ= 0.4111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6962 YY= -5.7589 ZZ= 2.0626 XY= -6.3413 XZ= -2.0555 YZ= 0.4111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4596 YYY= -2.3200 ZZZ= 8.2025 XYY= -1.7967 XXY= 1.2135 XXZ= 11.8799 XZZ= -5.1317 YZZ= 2.8235 YYZ= -2.6374 XYZ= -1.5973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.0145 YYYY= -391.6485 ZZZZ= -329.3954 XXXY= 7.0873 XXXZ= -37.5949 YYYX= -0.0240 YYYZ= -1.5632 ZZZX= -24.1191 ZZZY= -2.5381 XXYY= -251.4885 XXZZ= -209.4209 YYZZ= -120.2329 XXYZ= 1.6456 YYXZ= -0.9720 ZZXY= 7.1701 N-N= 5.094886333417D+02 E-N=-2.099337859863D+03 KE= 4.593276614436D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.17527 -0.06254 -0.05846 2 C(13) -0.00053 -0.59700 -0.21302 -0.19914 3 H(1) -0.00011 -0.47068 -0.16795 -0.15700 4 H(1) -0.00032 -1.44697 -0.51631 -0.48266 5 C(13) -0.00912 -10.25145 -3.65797 -3.41952 6 C(13) 0.00944 10.61149 3.78644 3.53961 7 H(1) -0.00020 -0.89856 -0.32063 -0.29973 8 H(1) 0.00050 2.24252 0.80019 0.74802 9 C(13) 0.00166 1.86316 0.66482 0.62148 10 H(1) 0.00070 3.13045 1.11702 1.04421 11 C(13) 0.00102 1.14529 0.40867 0.38203 12 H(1) -0.00002 -0.09353 -0.03338 -0.03120 13 H(1) -0.00001 -0.04263 -0.01521 -0.01422 14 H(1) -0.00001 -0.06061 -0.02163 -0.02022 15 C(13) 0.00150 1.68698 0.60196 0.56271 16 H(1) -0.00016 -0.70102 -0.25014 -0.23383 17 H(1) -0.00048 -2.13142 -0.76054 -0.71097 18 H(1) -0.00014 -0.64655 -0.23070 -0.21566 19 O(17) 0.04125 -25.00530 -8.92251 -8.34087 20 O(17) 0.04026 -24.40718 -8.70909 -8.14136 21 O(17) 0.00024 -0.14752 -0.05264 -0.04921 22 H(1) -0.00001 -0.05644 -0.02014 -0.01883 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000068 0.003979 -0.003911 2 Atom -0.005159 0.006973 -0.001813 3 Atom -0.003663 0.001941 0.001722 4 Atom -0.002352 0.004097 -0.001746 5 Atom -0.004550 0.012633 -0.008083 6 Atom 0.014400 -0.003588 -0.010813 7 Atom -0.000171 -0.002282 0.002453 8 Atom -0.001085 0.003699 -0.002614 9 Atom 0.005458 -0.000355 -0.005103 10 Atom 0.013207 -0.004331 -0.008876 11 Atom 0.003343 -0.001824 -0.001519 12 Atom 0.002750 -0.001942 -0.000808 13 Atom 0.002409 -0.001167 -0.001243 14 Atom 0.001369 -0.000594 -0.000775 15 Atom -0.012479 0.004550 0.007929 16 Atom -0.003770 0.004828 -0.001059 17 Atom -0.003150 0.005117 -0.001967 18 Atom -0.006138 0.005699 0.000439 19 Atom 0.580550 -0.721480 0.140931 20 Atom 1.070224 -1.343722 0.273498 21 Atom 0.000952 0.002362 -0.003314 22 Atom 0.001512 -0.000362 -0.001150 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006416 -0.002021 0.002974 2 Atom -0.002604 -0.000439 0.006359 3 Atom -0.002158 -0.001912 0.006300 4 Atom -0.001007 -0.000203 0.001980 5 Atom 0.004343 0.001188 0.001532 6 Atom 0.014573 0.009870 0.006240 7 Atom 0.004700 0.007116 0.004887 8 Atom 0.003097 0.001243 0.002479 9 Atom 0.008213 0.002388 0.002583 10 Atom 0.008813 -0.002235 0.000335 11 Atom 0.000812 0.002299 0.000035 12 Atom 0.000491 0.002476 0.000244 13 Atom 0.000647 0.000388 0.000128 14 Atom 0.001234 0.001113 0.000602 15 Atom 0.001550 -0.002830 -0.009988 16 Atom -0.004089 0.002491 -0.006568 17 Atom 0.001405 -0.000467 -0.002528 18 Atom 0.003938 -0.003991 -0.009664 19 Atom -0.322375 1.216237 -0.309451 20 Atom -0.584001 2.123526 -0.514356 21 Atom 0.004838 -0.001204 -0.000716 22 Atom 0.001907 -0.001195 -0.000643 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.641 -0.943 -0.881 -0.3371 -0.5065 0.7936 1 H(1) Bbb -0.0047 -2.500 -0.892 -0.834 0.7496 0.3656 0.5518 Bcc 0.0096 5.141 1.835 1.715 -0.5696 0.7809 0.2564 Baa -0.0062 -0.830 -0.296 -0.277 0.7794 0.3908 -0.4897 2 C(13) Bbb -0.0045 -0.606 -0.216 -0.202 0.6067 -0.2752 0.7458 Bcc 0.0107 1.437 0.513 0.479 -0.1567 0.8784 0.4516 Baa -0.0046 -2.433 -0.868 -0.812 0.5168 0.6781 -0.5227 3 H(1) Bbb -0.0042 -2.261 -0.807 -0.754 0.8260 -0.2343 0.5127 Bcc 0.0088 4.694 1.675 1.566 -0.2252 0.6967 0.6811 Baa -0.0025 -1.360 -0.485 -0.454 0.8798 0.2531 -0.4023 4 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.4540 -0.1974 0.8688 Bcc 0.0049 2.588 0.923 0.863 -0.1405 0.9471 0.2886 Baa -0.0084 -1.134 -0.405 -0.378 -0.2791 -0.0123 0.9602 5 C(13) Bbb -0.0054 -0.720 -0.257 -0.240 0.9312 -0.2475 0.2675 Bcc 0.0138 1.853 0.661 0.618 0.2344 0.9688 0.0805 Baa -0.0146 -1.961 -0.700 -0.654 -0.1553 -0.3230 0.9336 6 C(13) Bbb -0.0116 -1.555 -0.555 -0.519 -0.5350 0.8219 0.1953 Bcc 0.0262 3.516 1.255 1.173 0.8304 0.4691 0.3005 Baa -0.0063 -3.384 -1.207 -1.129 0.8010 -0.4445 -0.4010 7 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.1287 0.7821 -0.6097 Bcc 0.0117 6.221 2.220 2.075 0.5847 0.4368 0.6837 Baa -0.0035 -1.866 -0.666 -0.622 -0.1555 -0.2613 0.9527 8 H(1) Bbb -0.0026 -1.390 -0.496 -0.464 0.8937 -0.4480 0.0230 Bcc 0.0061 3.256 1.162 1.086 0.4208 0.8550 0.3032 Baa -0.0067 -0.901 -0.322 -0.301 -0.3615 0.7113 -0.6028 9 C(13) Bbb -0.0052 -0.703 -0.251 -0.235 -0.4858 0.4081 0.7729 Bcc 0.0120 1.605 0.573 0.535 0.7958 0.5723 0.1980 Baa -0.0098 -5.218 -1.862 -1.741 0.2657 -0.4811 0.8355 10 H(1) Bbb -0.0072 -3.861 -1.378 -1.288 -0.2811 0.7903 0.5444 Bcc 0.0170 9.079 3.239 3.028 0.9222 0.3795 -0.0747 Baa -0.0025 -0.342 -0.122 -0.114 -0.3811 0.3876 0.8394 11 C(13) Bbb -0.0018 -0.242 -0.087 -0.081 0.0368 0.9135 -0.4051 Bcc 0.0044 0.584 0.208 0.195 0.9238 0.1235 0.3624 Baa -0.0021 -1.109 -0.396 -0.370 -0.4612 0.0774 0.8839 12 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 -0.0451 0.9929 -0.1105 Bcc 0.0041 2.172 0.775 0.724 0.8861 0.0908 0.4544 Baa -0.0013 -0.716 -0.256 -0.239 0.0447 -0.6922 0.7203 13 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 -0.1980 0.7006 0.6855 Bcc 0.0026 1.369 0.488 0.457 0.9792 0.1733 0.1057 Baa -0.0013 -0.692 -0.247 -0.231 -0.0937 -0.5476 0.8315 14 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.5403 0.7294 0.4195 Bcc 0.0025 1.312 0.468 0.438 0.8362 0.4100 0.3642 Baa -0.0129 -1.727 -0.616 -0.576 0.9917 -0.0150 0.1278 15 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 -0.0703 0.7690 0.6354 Bcc 0.0167 2.243 0.800 0.748 -0.1078 -0.6391 0.7615 Baa -0.0055 -2.914 -1.040 -0.972 0.7264 0.5509 0.4109 16 H(1) Bbb -0.0052 -2.778 -0.991 -0.927 -0.6110 0.2439 0.7531 Bcc 0.0107 5.692 2.031 1.899 -0.3147 0.7981 -0.5138 Baa -0.0034 -1.806 -0.645 -0.603 0.9873 -0.1415 0.0726 17 H(1) Bbb -0.0028 -1.481 -0.529 -0.494 -0.0256 0.3090 0.9507 Bcc 0.0062 3.288 1.173 1.097 0.1570 0.9405 -0.3015 Baa -0.0081 -4.329 -1.545 -1.444 0.8125 0.1605 0.5605 18 H(1) Bbb -0.0065 -3.447 -1.230 -1.150 -0.5222 0.6278 0.5772 Bcc 0.0146 7.777 2.775 2.594 0.2592 0.7616 -0.5939 Baa -0.8864 64.137 22.886 21.394 -0.5547 0.3404 0.7592 19 O(17) Bbb -0.7931 57.388 20.477 19.143 0.3538 0.9224 -0.1551 Bcc 1.6795 -121.525 -43.363 -40.536 0.7531 -0.1826 0.6321 Baa -1.5089 109.186 38.960 36.421 -0.3842 0.6581 0.6476 20 O(17) Bbb -1.4637 105.910 37.791 35.328 0.5289 0.7318 -0.4299 Bcc 2.9726 -215.097 -76.752 -71.749 0.7568 -0.1774 0.6292 Baa -0.0038 0.276 0.099 0.092 0.5199 -0.3150 0.7940 21 O(17) Bbb -0.0029 0.210 0.075 0.070 -0.5509 0.5868 0.5935 Bcc 0.0067 -0.486 -0.174 -0.162 0.6529 0.7460 -0.1315 Baa -0.0016 -0.879 -0.314 -0.293 0.5331 -0.4246 0.7318 22 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 -0.2372 0.7552 0.6110 Bcc 0.0031 1.670 0.596 0.557 0.8121 0.4993 -0.3019 --------------------------------------------------------------------------------- 1\1\GINC-NODE214\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,3.0761338 201,-1.0477305989,-0.3648162753\C,2.0588182911,-1.329207527,-0.6333288 036\H,1.9855820686,-1.3778258956,-1.7196534648\H,1.855630492,-2.319560 1194,-0.228460798\C,1.0614715031,-0.3336246169,-0.0631614019\C,-0.3444 816483,-0.6497444879,-0.5836640904\H,-0.3301791458,-0.4875526972,-1.66 29568414\H,-0.5286991456,-1.7154362379,-0.4263400099\C,-1.5236266519,0 .103484185,0.0176013918\H,-1.2423947393,1.1477006335,0.1784622198\C,-2 .7346213038,0.0457176734,-0.9010675782\H,-2.5329299159,0.5628986554,-1 .8395622909\H,-3.5955640192,0.5256119493,-0.4328611177\H,-2.9981034746 ,-0.9902761335,-1.1193834496\C,1.1825788809,-0.2214798167,1.4429160321 \H,2.2193525461,-0.0294356395,1.7191384824\H,0.8584548322,-1.155331066 7,1.8983368134\H,0.5573080248,0.5752136843,1.8333645961\O,1.5029371669 ,0.9389361334,-0.6870327988\O,0.9640761446,2.0038204175,-0.1774747968\ O,-1.8112574631,-0.5120382557,1.2711303399\H,-2.497824263,-0.009131239 ,1.7091788416\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0489992\S2=0 .754719\S2-1=0.\S2A=0.750015\RMSD=4.401e-09\RMSF=2.814e-06\Dipole=-0.4 547544,-0.6329403,0.0240704\Quadrupole=2.9054236,-3.4323048,0.5268812, -4.8090569,0.2343386,2.3113487\PG=C01 [X(C6H13O3)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 6 days 21 hours 28 minutes 59.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 00:51:56 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r17.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,3.0761338201,-1.0477305989,-0.3648162753 C,0,2.0588182911,-1.329207527,-0.6333288036 H,0,1.9855820686,-1.3778258956,-1.7196534648 H,0,1.855630492,-2.3195601194,-0.228460798 C,0,1.0614715031,-0.3336246169,-0.0631614019 C,0,-0.3444816483,-0.6497444879,-0.5836640904 H,0,-0.3301791458,-0.4875526972,-1.6629568414 H,0,-0.5286991456,-1.7154362379,-0.4263400099 C,0,-1.5236266519,0.103484185,0.0176013918 H,0,-1.2423947393,1.1477006335,0.1784622198 C,0,-2.7346213038,0.0457176734,-0.9010675782 H,0,-2.5329299159,0.5628986554,-1.8395622909 H,0,-3.5955640192,0.5256119493,-0.4328611177 H,0,-2.9981034746,-0.9902761335,-1.1193834496 C,0,1.1825788809,-0.2214798167,1.4429160321 H,0,2.2193525461,-0.0294356395,1.7191384824 H,0,0.8584548322,-1.1553310667,1.8983368134 H,0,0.5573080248,0.5752136843,1.8333645961 O,0,1.5029371669,0.9389361334,-0.6870327988 O,0,0.9640761446,2.0038204175,-0.1774747968 O,0,-1.8112574631,-0.5120382557,1.2711303399 H,0,-2.497824263,-0.009131239,1.7091788416 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5202 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5322 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5229 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5211 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4258 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.091 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9572 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6643 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5199 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5532 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5089 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.037 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4947 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8455 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6456 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.0457 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.2338 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.8784 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.3022 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0515 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8761 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.3148 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.825 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0896 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.1543 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3482 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.0502 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.8451 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.2635 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.5633 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.7304 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.7654 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.6273 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.4365 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.8574 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.834 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.235 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.9367 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.1862 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.4607 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.1718 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1145 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9213 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.5166 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.6769 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 173.4448 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -57.4427 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 59.1931 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 52.755 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -178.1325 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -61.4967 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -67.0441 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 62.0684 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 178.7042 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -64.8839 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 49.764 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 171.4861 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 167.9866 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -77.3654 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 44.3567 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 45.5758 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 160.2237 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -78.0542 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 51.8814 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -67.8607 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 173.0041 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 178.095 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 58.3529 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -60.7822 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -60.2597 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.9982 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 60.8631 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -168.0495 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 76.2558 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -49.7312 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 39.578 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 160.229 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -78.9194 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -83.0325 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 37.6184 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 158.47 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 161.666 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -77.683 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 43.1686 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -64.4921 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 175.9602 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 56.1539 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 56.2089 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -63.3387 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 176.855 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 176.9749 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 57.4272 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -62.3791 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 174.9201 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 56.563 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -64.0248 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.076134 -1.047731 -0.364816 2 6 0 2.058818 -1.329208 -0.633329 3 1 0 1.985582 -1.377826 -1.719653 4 1 0 1.855630 -2.319560 -0.228461 5 6 0 1.061472 -0.333625 -0.063161 6 6 0 -0.344482 -0.649744 -0.583664 7 1 0 -0.330179 -0.487553 -1.662957 8 1 0 -0.528699 -1.715436 -0.426340 9 6 0 -1.523627 0.103484 0.017601 10 1 0 -1.242395 1.147701 0.178462 11 6 0 -2.734621 0.045718 -0.901068 12 1 0 -2.532930 0.562899 -1.839562 13 1 0 -3.595564 0.525612 -0.432861 14 1 0 -2.998103 -0.990276 -1.119383 15 6 0 1.182579 -0.221480 1.442916 16 1 0 2.219353 -0.029436 1.719138 17 1 0 0.858455 -1.155331 1.898337 18 1 0 0.557308 0.575214 1.833365 19 8 0 1.502937 0.938936 -0.687033 20 8 0 0.964076 2.003820 -0.177475 21 8 0 -1.811257 -0.512038 1.271130 22 1 0 -2.497824 -0.009131 1.709179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089155 0.000000 3 H 1.770268 1.089875 0.000000 4 H 1.767985 1.089037 1.768447 0.000000 5 C 2.158659 1.520190 2.165249 2.145216 0.000000 6 C 3.450637 2.497997 2.692540 2.784771 1.532175 7 H 3.688080 2.734196 2.481643 3.192459 2.125966 8 H 3.666666 2.624360 2.847499 2.467620 2.137743 9 C 4.757030 3.912829 4.186512 4.165461 2.623036 10 H 4.874911 4.206196 4.516742 4.667467 2.749637 11 C 5.937008 4.993913 4.997687 5.207432 3.905932 12 H 6.019186 5.110696 4.919120 5.492147 4.108415 13 H 6.855041 5.954207 6.035570 6.152423 4.750047 14 H 6.121195 5.091521 5.034644 5.110721 4.245815 15 C 2.745202 2.511105 3.461762 2.765581 1.515095 16 H 2.472623 2.692449 3.701094 3.028218 2.147047 17 H 3.170416 2.807211 3.796021 2.621652 2.136327 18 H 3.716239 3.459180 4.298636 3.783713 2.162632 19 O 2.554529 2.335886 2.581983 3.309453 1.484425 20 O 3.715891 3.537702 3.854520 4.414645 2.342264 21 O 5.181687 4.390013 4.910231 4.354535 3.172497 22 H 6.037313 5.290835 5.807852 5.295762 3.989370 6 7 8 9 10 6 C 0.000000 7 H 1.091505 0.000000 8 H 1.092880 1.753947 0.000000 9 C 1.522911 2.144276 2.120244 0.000000 10 H 2.148928 2.626217 3.012092 1.093323 0.000000 11 C 2.509418 2.578021 2.862363 1.521117 2.146274 12 H 2.799480 2.446783 3.347379 2.163056 2.465745 13 H 3.460309 3.633507 3.798421 2.161951 2.509605 14 H 2.728491 2.768758 2.665356 2.159428 3.055791 15 C 2.573393 3.464921 2.941853 3.075821 3.058430 16 H 3.501561 4.260112 3.872656 4.113732 3.967748 17 H 2.804105 3.813344 2.764423 3.285741 3.560266 18 H 2.855832 3.760501 3.395991 2.801752 2.511050 19 O 2.438759 2.519447 3.352790 3.217853 2.886089 20 O 2.986423 3.176270 4.015368 3.136558 2.393355 21 O 2.368682 3.286801 2.444285 1.425810 2.066945 22 H 3.210046 4.037186 3.368883 1.955295 2.292914 11 12 13 14 15 11 C 0.000000 12 H 1.090380 0.000000 13 H 1.091209 1.763346 0.000000 14 H 1.091040 1.774090 1.768103 0.000000 15 C 4.572757 5.019454 5.187228 4.963319 0.000000 16 H 5.604729 5.966523 6.225145 6.016832 1.089991 17 H 4.710560 5.331575 5.300786 4.899686 1.088367 18 H 4.312109 4.800012 4.731235 4.879593 1.085419 19 O 4.335960 4.214018 5.121538 4.916112 2.446605 20 O 4.247130 4.131324 4.800067 5.054767 2.761407 21 O 2.425312 3.369378 2.676575 2.711433 3.012804 22 H 2.621539 3.594720 2.465627 3.035406 3.696127 16 17 18 19 20 16 H 0.000000 17 H 1.775330 0.000000 18 H 1.772298 1.757753 0.000000 19 O 2.690847 3.389019 2.716415 0.000000 20 O 3.050736 3.781585 2.499971 1.297690 0.000000 21 O 4.084046 2.816838 2.666145 4.113832 4.016277 22 H 4.717231 3.551642 3.112991 4.758861 4.426758 21 22 21 O 0.000000 22 H 0.957171 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.062659 -0.897590 -0.660516 2 6 0 2.046661 -1.039050 -1.026570 3 1 0 1.993914 -0.683330 -2.055409 4 1 0 1.820748 -2.104355 -1.017090 5 6 0 1.053455 -0.301943 -0.142719 6 6 0 -0.346666 -0.374749 -0.760715 7 1 0 -0.308869 0.172530 -1.704346 8 1 0 -0.549916 -1.419495 -1.008873 9 6 0 -1.525864 0.129447 0.060586 10 1 0 -1.232161 1.035197 0.597904 11 6 0 -2.719433 0.439095 -0.830093 12 1 0 -2.491715 1.260692 -1.509837 13 1 0 -3.582037 0.731351 -0.229062 14 1 0 -2.994147 -0.438263 -1.417581 15 6 0 1.146823 -0.753931 1.300369 16 1 0 2.180778 -0.698865 1.640932 17 1 0 0.799873 -1.782732 1.376114 18 1 0 0.526098 -0.143537 1.948640 19 8 0 1.526089 1.101212 -0.248979 20 8 0 0.993455 1.915333 0.609803 21 8 0 -1.847121 -0.897581 0.995970 22 1 0 -2.534468 -0.576532 1.579628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2285757 1.0947957 1.0203935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5035316362 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4886333417 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r17.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 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.048999182 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.15757355D+03 **** Warning!!: The largest beta MO coefficient is 0.15602805D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.80D+01 1.53D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.82D+00 4.31D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.78D-01 9.72D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.13D-03 7.91D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.77D-05 7.61D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.07D-07 6.28D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 6.63D-09 6.52D-06. 42 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 6.60D-11 6.02D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.98D-13 6.15D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 9.90D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 510 with 69 vectors. Isotropic polarizability for W= 0.000000 88.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36354 -19.31357 -19.25555 -10.36125 -10.34067 Alpha occ. eigenvalues -- -10.29253 -10.28637 -10.27923 -10.27601 -1.29903 Alpha occ. eigenvalues -- -1.13143 -0.99152 -0.89523 -0.86048 -0.80050 Alpha occ. eigenvalues -- -0.79691 -0.70366 -0.67049 -0.61955 -0.60129 Alpha occ. eigenvalues -- -0.58890 -0.57468 -0.54395 -0.53581 -0.50373 Alpha occ. eigenvalues -- -0.49910 -0.49229 -0.47650 -0.47240 -0.46639 Alpha occ. eigenvalues -- -0.45731 -0.44101 -0.43178 -0.40368 -0.37259 Alpha occ. eigenvalues -- -0.35644 -0.34738 Alpha virt. eigenvalues -- 0.02862 0.03274 0.03728 0.04424 0.05096 Alpha virt. eigenvalues -- 0.05250 0.05660 0.06097 0.07115 0.07504 Alpha virt. eigenvalues -- 0.07688 0.08350 0.09097 0.09648 0.10360 Alpha virt. eigenvalues -- 0.11343 0.11582 0.11716 0.12601 0.12816 Alpha virt. eigenvalues -- 0.13171 0.13400 0.13723 0.14316 0.14513 Alpha virt. eigenvalues -- 0.14678 0.15143 0.15440 0.16126 0.17043 Alpha virt. eigenvalues -- 0.17442 0.17859 0.18252 0.18962 0.19463 Alpha virt. eigenvalues -- 0.19978 0.20315 0.20676 0.21002 0.22151 Alpha virt. eigenvalues -- 0.22295 0.22774 0.23385 0.23665 0.24028 Alpha virt. eigenvalues -- 0.24662 0.24904 0.25627 0.25869 0.26532 Alpha virt. eigenvalues -- 0.27387 0.27930 0.28256 0.28447 0.28745 Alpha virt. eigenvalues -- 0.29165 0.29550 0.29952 0.30883 0.31044 Alpha virt. eigenvalues -- 0.31977 0.32835 0.33475 0.33733 0.33926 Alpha virt. eigenvalues -- 0.34422 0.34900 0.35105 0.35509 0.36182 Alpha virt. eigenvalues -- 0.36724 0.36833 0.37277 0.37643 0.38149 Alpha virt. eigenvalues -- 0.38488 0.38643 0.39291 0.39541 0.40200 Alpha virt. eigenvalues -- 0.40633 0.40676 0.41743 0.41839 0.41990 Alpha virt. eigenvalues -- 0.42532 0.42728 0.42879 0.43573 0.44145 Alpha virt. eigenvalues -- 0.44585 0.45330 0.45720 0.46055 0.46397 Alpha virt. eigenvalues -- 0.47362 0.47557 0.48343 0.48662 0.48687 Alpha virt. eigenvalues -- 0.49173 0.49590 0.49890 0.50197 0.50609 Alpha virt. eigenvalues -- 0.51520 0.52062 0.52417 0.53113 0.53552 Alpha virt. eigenvalues -- 0.54605 0.55107 0.55414 0.55700 0.55790 Alpha virt. eigenvalues -- 0.56678 0.57229 0.57451 0.57542 0.58515 Alpha virt. eigenvalues -- 0.59478 0.60054 0.60922 0.61027 0.61708 Alpha virt. eigenvalues -- 0.62194 0.63151 0.63644 0.64366 0.64668 Alpha virt. eigenvalues -- 0.65418 0.66454 0.66695 0.67255 0.67749 Alpha virt. eigenvalues -- 0.68783 0.69762 0.70295 0.70639 0.72244 Alpha virt. eigenvalues -- 0.72560 0.73396 0.73570 0.74031 0.74655 Alpha virt. eigenvalues -- 0.75446 0.75788 0.77044 0.77326 0.78350 Alpha virt. eigenvalues -- 0.78456 0.78702 0.79978 0.80604 0.81304 Alpha virt. eigenvalues -- 0.81518 0.82415 0.83665 0.84037 0.84793 Alpha virt. eigenvalues -- 0.84942 0.85490 0.86243 0.87232 0.87286 Alpha virt. eigenvalues -- 0.87704 0.88237 0.88807 0.89339 0.89554 Alpha virt. eigenvalues -- 0.90010 0.91089 0.91585 0.91633 0.92575 Alpha virt. eigenvalues -- 0.93361 0.93903 0.94034 0.94464 0.94840 Alpha virt. eigenvalues -- 0.95657 0.95766 0.96780 0.97531 0.98261 Alpha virt. eigenvalues -- 0.99379 0.99593 1.00123 1.00447 1.01559 Alpha virt. eigenvalues -- 1.02129 1.02704 1.03524 1.03927 1.04742 Alpha virt. eigenvalues -- 1.05410 1.06010 1.06675 1.07480 1.07543 Alpha virt. eigenvalues -- 1.08643 1.08894 1.09524 1.09810 1.10742 Alpha virt. eigenvalues -- 1.11200 1.12092 1.12273 1.12841 1.13520 Alpha virt. eigenvalues -- 1.14228 1.14662 1.15054 1.16438 1.17516 Alpha virt. eigenvalues -- 1.18069 1.18625 1.18968 1.19957 1.20642 Alpha virt. eigenvalues -- 1.20802 1.21552 1.22283 1.23551 1.24286 Alpha virt. eigenvalues -- 1.24614 1.25297 1.26349 1.26634 1.27465 Alpha virt. eigenvalues -- 1.28270 1.29290 1.30291 1.30483 1.31783 Alpha virt. eigenvalues -- 1.32593 1.33339 1.33807 1.34114 1.35496 Alpha virt. eigenvalues -- 1.36033 1.36813 1.37390 1.37813 1.38378 Alpha virt. eigenvalues -- 1.39574 1.40606 1.41181 1.42382 1.42431 Alpha virt. eigenvalues -- 1.43928 1.44491 1.45074 1.45523 1.46592 Alpha virt. eigenvalues -- 1.47538 1.47856 1.48596 1.49139 1.50351 Alpha virt. eigenvalues -- 1.50914 1.51943 1.52316 1.53032 1.54349 Alpha virt. eigenvalues -- 1.54644 1.55222 1.56398 1.57163 1.57602 Alpha virt. eigenvalues -- 1.58092 1.58449 1.59304 1.59961 1.60051 Alpha virt. eigenvalues -- 1.60833 1.61219 1.62089 1.62525 1.62782 Alpha virt. eigenvalues -- 1.63204 1.63717 1.64746 1.65601 1.66079 Alpha virt. eigenvalues -- 1.66518 1.67209 1.68560 1.68863 1.70178 Alpha virt. eigenvalues -- 1.71122 1.71729 1.72078 1.72465 1.73517 Alpha virt. eigenvalues -- 1.74299 1.74945 1.75893 1.76398 1.77764 Alpha virt. eigenvalues -- 1.78168 1.78396 1.79267 1.80696 1.81235 Alpha virt. eigenvalues -- 1.81362 1.82525 1.83220 1.84514 1.84988 Alpha virt. eigenvalues -- 1.85747 1.85916 1.86822 1.86986 1.88065 Alpha virt. eigenvalues -- 1.89033 1.89688 1.90493 1.91426 1.92071 Alpha virt. eigenvalues -- 1.93507 1.94646 1.96003 1.96769 1.97771 Alpha virt. eigenvalues -- 1.97985 1.99536 2.00442 2.02223 2.02518 Alpha virt. eigenvalues -- 2.02698 2.03384 2.04401 2.05158 2.05744 Alpha virt. eigenvalues -- 2.07499 2.07979 2.09073 2.09590 2.10546 Alpha virt. eigenvalues -- 2.10998 2.12120 2.13612 2.14559 2.14847 Alpha virt. eigenvalues -- 2.15635 2.17693 2.18017 2.19230 2.20826 Alpha virt. eigenvalues -- 2.21400 2.22454 2.23074 2.23848 2.25553 Alpha virt. eigenvalues -- 2.26880 2.27680 2.28288 2.29851 2.31321 Alpha virt. eigenvalues -- 2.31816 2.32075 2.33615 2.35131 2.35685 Alpha virt. eigenvalues -- 2.37429 2.38744 2.39481 2.40327 2.42108 Alpha virt. eigenvalues -- 2.43229 2.44358 2.46203 2.47244 2.48194 Alpha virt. eigenvalues -- 2.48532 2.51361 2.52682 2.54473 2.56273 Alpha virt. eigenvalues -- 2.58267 2.59751 2.60616 2.61827 2.62482 Alpha virt. eigenvalues -- 2.66585 2.67173 2.68551 2.70716 2.71556 Alpha virt. eigenvalues -- 2.72330 2.75428 2.76650 2.78671 2.79879 Alpha virt. eigenvalues -- 2.83957 2.84870 2.87213 2.90653 2.91160 Alpha virt. eigenvalues -- 2.93560 2.94934 2.96946 2.98820 2.99166 Alpha virt. eigenvalues -- 3.00845 3.03075 3.04587 3.09192 3.09807 Alpha virt. eigenvalues -- 3.12282 3.15631 3.17274 3.19786 3.21967 Alpha virt. eigenvalues -- 3.22983 3.27668 3.28385 3.29112 3.31123 Alpha virt. eigenvalues -- 3.32051 3.32278 3.34892 3.36333 3.37618 Alpha virt. eigenvalues -- 3.38860 3.41422 3.41977 3.42165 3.44167 Alpha virt. eigenvalues -- 3.45108 3.46302 3.47901 3.48306 3.49602 Alpha virt. eigenvalues -- 3.51244 3.51750 3.52951 3.53983 3.54930 Alpha virt. eigenvalues -- 3.56006 3.56445 3.57074 3.58472 3.59564 Alpha virt. eigenvalues -- 3.60316 3.61387 3.61768 3.62626 3.63309 Alpha virt. eigenvalues -- 3.65224 3.65785 3.67315 3.67552 3.69899 Alpha virt. eigenvalues -- 3.70648 3.70964 3.71659 3.74001 3.74393 Alpha virt. eigenvalues -- 3.75328 3.76494 3.77086 3.78921 3.79674 Alpha virt. eigenvalues -- 3.80514 3.80933 3.82809 3.83878 3.85123 Alpha virt. eigenvalues -- 3.86230 3.88531 3.89790 3.90314 3.92450 Alpha virt. eigenvalues -- 3.93295 3.94444 3.95366 3.96318 3.96656 Alpha virt. eigenvalues -- 3.98898 4.00076 4.00506 4.03028 4.03775 Alpha virt. eigenvalues -- 4.03904 4.05188 4.06645 4.07629 4.09600 Alpha virt. eigenvalues -- 4.10036 4.10639 4.12673 4.13462 4.13952 Alpha virt. eigenvalues -- 4.15819 4.16774 4.18098 4.19411 4.19958 Alpha virt. eigenvalues -- 4.20861 4.23915 4.25824 4.26431 4.27629 Alpha virt. eigenvalues -- 4.28512 4.30137 4.32127 4.32579 4.34729 Alpha virt. eigenvalues -- 4.35772 4.38023 4.38864 4.40757 4.42126 Alpha virt. eigenvalues -- 4.43568 4.44813 4.45051 4.46862 4.48895 Alpha virt. eigenvalues -- 4.49651 4.51900 4.52303 4.54327 4.56531 Alpha virt. eigenvalues -- 4.57288 4.58556 4.59352 4.60371 4.61531 Alpha virt. eigenvalues -- 4.62513 4.64505 4.65119 4.65444 4.67212 Alpha virt. eigenvalues -- 4.68050 4.69505 4.70493 4.73066 4.74053 Alpha virt. eigenvalues -- 4.76062 4.77411 4.79328 4.80816 4.81851 Alpha virt. eigenvalues -- 4.84024 4.85524 4.85938 4.87286 4.88097 Alpha virt. eigenvalues -- 4.90345 4.90774 4.91962 4.93711 4.96803 Alpha virt. eigenvalues -- 4.97958 5.00267 5.01152 5.02660 5.04189 Alpha virt. eigenvalues -- 5.05338 5.06125 5.08079 5.09854 5.10490 Alpha virt. eigenvalues -- 5.12023 5.12447 5.13869 5.14707 5.17170 Alpha virt. eigenvalues -- 5.18351 5.19269 5.20764 5.21677 5.23206 Alpha virt. eigenvalues -- 5.25369 5.25767 5.26902 5.28592 5.30221 Alpha virt. eigenvalues -- 5.31302 5.33880 5.34263 5.35847 5.37924 Alpha virt. eigenvalues -- 5.39398 5.42788 5.43113 5.45315 5.47635 Alpha virt. eigenvalues -- 5.49460 5.51915 5.53316 5.55719 5.56883 Alpha virt. eigenvalues -- 5.58561 5.60071 5.61142 5.63259 5.65184 Alpha virt. eigenvalues -- 5.68326 5.70858 5.78021 5.80956 5.83219 Alpha virt. eigenvalues -- 5.85306 5.86492 5.88593 5.89800 5.91683 Alpha virt. eigenvalues -- 5.93058 5.95333 5.96185 5.99110 5.99336 Alpha virt. eigenvalues -- 6.01304 6.02420 6.07484 6.08507 6.11567 Alpha virt. eigenvalues -- 6.12499 6.16785 6.27769 6.32512 6.37217 Alpha virt. eigenvalues -- 6.39061 6.41385 6.44667 6.47017 6.53103 Alpha virt. eigenvalues -- 6.53443 6.53913 6.56681 6.60241 6.62182 Alpha virt. eigenvalues -- 6.65099 6.65420 6.66279 6.68347 6.70506 Alpha virt. eigenvalues -- 6.73690 6.75281 6.77742 6.83049 6.85690 Alpha virt. eigenvalues -- 6.89363 6.95520 7.00680 7.02717 7.05829 Alpha virt. eigenvalues -- 7.09883 7.16693 7.19892 7.21979 7.22597 Alpha virt. eigenvalues -- 7.28585 7.31623 7.34968 7.44908 7.49593 Alpha virt. eigenvalues -- 7.52556 7.67853 7.84442 7.93346 8.02118 Alpha virt. eigenvalues -- 8.34658 8.43156 13.88971 15.84759 16.43229 Alpha virt. eigenvalues -- 17.52186 17.74777 18.10601 18.31138 18.64808 Alpha virt. eigenvalues -- 19.73771 Beta occ. eigenvalues -- -19.35430 -19.29701 -19.25554 -10.36157 -10.34063 Beta occ. eigenvalues -- -10.29227 -10.28636 -10.27921 -10.27588 -1.27019 Beta occ. eigenvalues -- -1.13137 -0.97076 -0.88492 -0.84930 -0.79960 Beta occ. eigenvalues -- -0.79616 -0.70185 -0.66143 -0.61620 -0.59051 Beta occ. eigenvalues -- -0.56719 -0.56394 -0.53407 -0.51258 -0.50168 Beta occ. eigenvalues -- -0.49344 -0.48900 -0.47543 -0.46448 -0.45975 Beta occ. eigenvalues -- -0.45486 -0.43968 -0.42029 -0.40259 -0.36715 Beta occ. eigenvalues -- -0.33521 Beta virt. eigenvalues -- -0.02337 0.02870 0.03273 0.03746 0.04433 Beta virt. eigenvalues -- 0.05101 0.05260 0.05675 0.06145 0.07133 Beta virt. eigenvalues -- 0.07508 0.07692 0.08354 0.09130 0.09662 Beta virt. eigenvalues -- 0.10373 0.11360 0.11597 0.11741 0.12687 Beta virt. eigenvalues -- 0.12889 0.13195 0.13437 0.13729 0.14348 Beta virt. eigenvalues -- 0.14554 0.14720 0.15152 0.15542 0.16139 Beta virt. eigenvalues -- 0.17066 0.17489 0.17905 0.18356 0.19305 Beta virt. eigenvalues -- 0.19510 0.20029 0.20353 0.20695 0.21040 Beta virt. eigenvalues -- 0.22204 0.22341 0.22797 0.23589 0.24057 Beta virt. eigenvalues -- 0.24183 0.24722 0.24912 0.25687 0.25932 Beta virt. eigenvalues -- 0.26555 0.27457 0.27962 0.28534 0.28644 Beta virt. eigenvalues -- 0.28924 0.29209 0.29830 0.29982 0.31057 Beta virt. eigenvalues -- 0.31095 0.32009 0.32872 0.33479 0.33773 Beta virt. eigenvalues -- 0.34056 0.34464 0.34929 0.35115 0.35534 Beta virt. eigenvalues -- 0.36299 0.36739 0.36846 0.37344 0.37668 Beta virt. eigenvalues -- 0.38188 0.38477 0.38650 0.39324 0.39589 Beta virt. eigenvalues -- 0.40210 0.40631 0.40691 0.41802 0.41862 Beta virt. eigenvalues -- 0.42026 0.42546 0.42747 0.42911 0.43612 Beta virt. eigenvalues -- 0.44164 0.44611 0.45340 0.45814 0.46099 Beta virt. eigenvalues -- 0.46427 0.47398 0.47569 0.48360 0.48691 Beta virt. eigenvalues -- 0.48707 0.49218 0.49608 0.49900 0.50230 Beta virt. eigenvalues -- 0.50668 0.51580 0.52094 0.52436 0.53118 Beta virt. eigenvalues -- 0.53590 0.54632 0.55121 0.55512 0.55731 Beta virt. eigenvalues -- 0.55805 0.56684 0.57247 0.57509 0.57542 Beta virt. eigenvalues -- 0.58538 0.59493 0.60075 0.60946 0.61044 Beta virt. eigenvalues -- 0.61775 0.62199 0.63174 0.63705 0.64408 Beta virt. eigenvalues -- 0.64753 0.65454 0.66484 0.66769 0.67280 Beta virt. eigenvalues -- 0.67842 0.68884 0.69795 0.70352 0.70683 Beta virt. eigenvalues -- 0.72266 0.72605 0.73441 0.73609 0.74118 Beta virt. eigenvalues -- 0.74679 0.75469 0.75869 0.77085 0.77394 Beta virt. eigenvalues -- 0.78368 0.78545 0.78833 0.80067 0.80788 Beta virt. eigenvalues -- 0.81348 0.81589 0.82437 0.83718 0.84069 Beta virt. eigenvalues -- 0.84827 0.85154 0.85559 0.86273 0.87289 Beta virt. eigenvalues -- 0.87378 0.87821 0.88369 0.88878 0.89394 Beta virt. eigenvalues -- 0.89586 0.90124 0.91135 0.91626 0.91666 Beta virt. eigenvalues -- 0.92645 0.93465 0.93978 0.94077 0.94638 Beta virt. eigenvalues -- 0.94888 0.95734 0.95871 0.96799 0.97732 Beta virt. eigenvalues -- 0.98351 0.99480 0.99618 1.00227 1.00515 Beta virt. eigenvalues -- 1.01683 1.02183 1.02813 1.03596 1.03996 Beta virt. eigenvalues -- 1.04781 1.05459 1.06072 1.06719 1.07523 Beta virt. eigenvalues -- 1.07584 1.08764 1.08979 1.09546 1.09918 Beta virt. eigenvalues -- 1.10808 1.11218 1.12150 1.12327 1.12911 Beta virt. eigenvalues -- 1.13550 1.14265 1.14751 1.15089 1.16458 Beta virt. eigenvalues -- 1.17539 1.18089 1.18687 1.19009 1.19987 Beta virt. eigenvalues -- 1.20816 1.20838 1.21596 1.22403 1.23612 Beta virt. eigenvalues -- 1.24339 1.24651 1.25333 1.26393 1.26730 Beta virt. eigenvalues -- 1.27507 1.28323 1.29315 1.30304 1.30581 Beta virt. eigenvalues -- 1.31796 1.32657 1.33421 1.33870 1.34164 Beta virt. eigenvalues -- 1.35558 1.36086 1.36890 1.37432 1.37877 Beta virt. eigenvalues -- 1.38450 1.39602 1.40722 1.41222 1.42461 Beta virt. eigenvalues -- 1.42594 1.44142 1.44624 1.45141 1.45592 Beta virt. eigenvalues -- 1.46665 1.47660 1.47909 1.48644 1.49301 Beta virt. eigenvalues -- 1.50442 1.50936 1.51994 1.52377 1.53067 Beta virt. eigenvalues -- 1.54387 1.54690 1.55374 1.56474 1.57229 Beta virt. eigenvalues -- 1.57650 1.58120 1.58487 1.59368 1.60045 Beta virt. eigenvalues -- 1.60088 1.60863 1.61335 1.62196 1.62546 Beta virt. eigenvalues -- 1.62810 1.63264 1.63777 1.64791 1.65643 Beta virt. eigenvalues -- 1.66100 1.66590 1.67253 1.68617 1.68901 Beta virt. eigenvalues -- 1.70330 1.71186 1.71785 1.72140 1.72598 Beta virt. eigenvalues -- 1.73668 1.74371 1.74977 1.75919 1.76463 Beta virt. eigenvalues -- 1.77877 1.78292 1.78474 1.79557 1.80748 Beta virt. eigenvalues -- 1.81290 1.81466 1.82576 1.83304 1.84569 Beta virt. eigenvalues -- 1.85038 1.85840 1.85988 1.86899 1.87032 Beta virt. eigenvalues -- 1.88088 1.89227 1.89732 1.90612 1.91578 Beta virt. eigenvalues -- 1.92103 1.93591 1.94707 1.96091 1.96862 Beta virt. eigenvalues -- 1.97856 1.98177 1.99684 2.00637 2.02393 Beta virt. eigenvalues -- 2.02800 2.02823 2.03430 2.04452 2.05320 Beta virt. eigenvalues -- 2.05904 2.07696 2.08174 2.09152 2.09691 Beta virt. eigenvalues -- 2.10660 2.11217 2.12389 2.13848 2.14728 Beta virt. eigenvalues -- 2.14914 2.15861 2.17964 2.18172 2.19428 Beta virt. eigenvalues -- 2.20941 2.21743 2.22991 2.23765 2.24280 Beta virt. eigenvalues -- 2.25777 2.27010 2.28042 2.28616 2.30169 Beta virt. eigenvalues -- 2.31513 2.31986 2.32650 2.33757 2.35548 Beta virt. eigenvalues -- 2.35879 2.37817 2.38975 2.39822 2.40703 Beta virt. eigenvalues -- 2.42367 2.43451 2.44729 2.46322 2.47465 Beta virt. eigenvalues -- 2.48547 2.48971 2.51660 2.52882 2.54701 Beta virt. eigenvalues -- 2.56551 2.58626 2.59891 2.60905 2.62265 Beta virt. eigenvalues -- 2.62771 2.66930 2.67504 2.68913 2.71097 Beta virt. eigenvalues -- 2.71968 2.72645 2.75587 2.76797 2.78854 Beta virt. eigenvalues -- 2.80230 2.84166 2.85075 2.87414 2.90838 Beta virt. eigenvalues -- 2.91364 2.93730 2.95203 2.97255 2.99180 Beta virt. eigenvalues -- 2.99306 3.01038 3.03320 3.04694 3.09440 Beta virt. eigenvalues -- 3.10106 3.12608 3.15974 3.17394 3.19858 Beta virt. eigenvalues -- 3.22066 3.23080 3.27859 3.28787 3.29678 Beta virt. eigenvalues -- 3.31208 3.32277 3.32647 3.35372 3.36444 Beta virt. eigenvalues -- 3.37715 3.38963 3.41499 3.42027 3.42417 Beta virt. eigenvalues -- 3.44207 3.45319 3.46334 3.48076 3.48513 Beta virt. eigenvalues -- 3.49876 3.51344 3.51816 3.53006 3.54010 Beta virt. eigenvalues -- 3.54964 3.56056 3.56642 3.57135 3.58556 Beta virt. eigenvalues -- 3.59620 3.60359 3.61420 3.61837 3.62663 Beta virt. eigenvalues -- 3.63392 3.65312 3.65835 3.67345 3.67621 Beta virt. eigenvalues -- 3.69953 3.70709 3.71066 3.71756 3.74104 Beta virt. eigenvalues -- 3.74417 3.75391 3.76522 3.77216 3.78962 Beta virt. eigenvalues -- 3.79733 3.80580 3.81009 3.82869 3.83912 Beta virt. eigenvalues -- 3.85198 3.86259 3.88597 3.89817 3.90374 Beta virt. eigenvalues -- 3.92521 3.93415 3.94550 3.95399 3.96358 Beta virt. eigenvalues -- 3.96746 3.98950 4.00123 4.00561 4.03054 Beta virt. eigenvalues -- 4.03815 4.03958 4.05267 4.06685 4.07695 Beta virt. eigenvalues -- 4.09646 4.10088 4.10677 4.12898 4.13565 Beta virt. eigenvalues -- 4.14008 4.15916 4.16802 4.18166 4.19540 Beta virt. eigenvalues -- 4.19988 4.20943 4.24036 4.25899 4.26522 Beta virt. eigenvalues -- 4.27688 4.28590 4.30163 4.32204 4.32672 Beta virt. eigenvalues -- 4.34925 4.35895 4.38132 4.38974 4.40938 Beta virt. eigenvalues -- 4.42208 4.43802 4.44879 4.45258 4.46991 Beta virt. eigenvalues -- 4.49084 4.49904 4.51965 4.52402 4.54384 Beta virt. eigenvalues -- 4.56814 4.57350 4.58893 4.59665 4.60561 Beta virt. eigenvalues -- 4.61705 4.62943 4.64659 4.65187 4.65609 Beta virt. eigenvalues -- 4.67954 4.68515 4.69847 4.70695 4.73671 Beta virt. eigenvalues -- 4.74777 4.76155 4.77540 4.79410 4.80854 Beta virt. eigenvalues -- 4.81971 4.84272 4.85672 4.86122 4.87443 Beta virt. eigenvalues -- 4.88420 4.90625 4.90895 4.92280 4.93859 Beta virt. eigenvalues -- 4.97021 4.97997 5.00405 5.01253 5.02787 Beta virt. eigenvalues -- 5.04418 5.05381 5.06254 5.08250 5.09901 Beta virt. eigenvalues -- 5.10601 5.12111 5.12546 5.13980 5.14784 Beta virt. eigenvalues -- 5.17220 5.18453 5.19513 5.20837 5.21766 Beta virt. eigenvalues -- 5.23262 5.25402 5.25856 5.26944 5.28724 Beta virt. eigenvalues -- 5.30354 5.31382 5.33905 5.34328 5.35895 Beta virt. eigenvalues -- 5.37990 5.39516 5.42833 5.43168 5.45394 Beta virt. eigenvalues -- 5.47669 5.49477 5.51951 5.53339 5.55747 Beta virt. eigenvalues -- 5.57010 5.58584 5.60149 5.61171 5.63413 Beta virt. eigenvalues -- 5.65261 5.68363 5.70944 5.78111 5.81504 Beta virt. eigenvalues -- 5.83572 5.85468 5.86637 5.88877 5.89917 Beta virt. eigenvalues -- 5.91729 5.93110 5.95485 5.96528 5.99258 Beta virt. eigenvalues -- 5.99800 6.01551 6.03040 6.08095 6.09594 Beta virt. eigenvalues -- 6.12232 6.13131 6.17031 6.29019 6.35135 Beta virt. eigenvalues -- 6.38048 6.41331 6.43572 6.45438 6.47423 Beta virt. eigenvalues -- 6.53495 6.54756 6.55868 6.57576 6.60492 Beta virt. eigenvalues -- 6.62507 6.65472 6.66286 6.67329 6.70022 Beta virt. eigenvalues -- 6.71684 6.75124 6.75512 6.78990 6.83267 Beta virt. eigenvalues -- 6.90953 6.93791 6.97371 7.00818 7.05408 Beta virt. eigenvalues -- 7.07760 7.11934 7.17173 7.20152 7.23962 Beta virt. eigenvalues -- 7.25794 7.29772 7.31778 7.37686 7.46442 Beta virt. eigenvalues -- 7.49725 7.55569 7.67885 7.85540 7.93434 Beta virt. eigenvalues -- 8.03381 8.34675 8.44169 13.91683 15.86112 Beta virt. eigenvalues -- 16.43300 17.52200 17.74774 18.10627 18.31160 Beta virt. eigenvalues -- 18.64825 19.73799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402551 0.440225 -0.012525 0.001950 -0.059281 0.018660 2 C 0.440225 7.396924 0.522414 0.432820 -0.886314 -0.072186 3 H -0.012525 0.522414 0.433835 -0.002108 -0.084800 -0.073818 4 H 0.001950 0.432820 -0.002108 0.370578 -0.055902 0.001685 5 C -0.059281 -0.886314 -0.084800 -0.055902 7.677082 -0.935915 6 C 0.018660 -0.072186 -0.073818 0.001685 -0.935915 7.257193 7 H -0.009736 -0.142375 -0.042100 -0.002369 -0.384443 0.597162 8 H -0.002591 -0.037579 -0.002301 -0.008179 -0.012141 0.194387 9 C -0.000473 -0.027477 0.004631 0.000525 0.199047 -0.302315 10 H -0.000931 0.003849 0.000744 0.000519 0.024401 -0.093267 11 C 0.000318 -0.003434 -0.000735 0.000754 -0.042181 0.082911 12 H 0.000108 0.000603 0.000242 -0.000060 0.007387 -0.003955 13 H 0.000010 0.000408 -0.000076 0.000145 -0.005764 0.001232 14 H 0.000054 -0.000348 -0.000051 0.000062 0.006301 -0.014060 15 C -0.052807 -0.156246 0.006144 -0.007179 -0.644274 -0.075058 16 H -0.009482 -0.044111 -0.007091 -0.002884 -0.228001 0.060943 17 H -0.001098 -0.044022 -0.004571 -0.000986 0.092668 -0.000765 18 H -0.001907 0.048639 0.004346 0.001395 -0.064066 -0.072151 19 O 0.012435 0.009322 0.037617 -0.003930 -0.536124 0.251340 20 O -0.000754 0.019594 -0.005271 -0.000644 -0.143289 0.078200 21 O -0.000571 -0.000216 0.000244 -0.003016 -0.041703 0.008914 22 H 0.000157 -0.000114 0.000051 0.000194 0.031339 -0.028939 7 8 9 10 11 12 1 H -0.009736 -0.002591 -0.000473 -0.000931 0.000318 0.000108 2 C -0.142375 -0.037579 -0.027477 0.003849 -0.003434 0.000603 3 H -0.042100 -0.002301 0.004631 0.000744 -0.000735 0.000242 4 H -0.002369 -0.008179 0.000525 0.000519 0.000754 -0.000060 5 C -0.384443 -0.012141 0.199047 0.024401 -0.042181 0.007387 6 C 0.597162 0.194387 -0.302315 -0.093267 0.082911 -0.003955 7 H 0.661078 -0.049877 -0.045592 -0.004734 -0.028799 -0.005548 8 H -0.049877 0.468145 0.014179 0.018919 -0.047141 -0.002424 9 C -0.045592 0.014179 5.541815 0.463831 -0.325788 -0.016406 10 H -0.004734 0.018919 0.463831 0.485546 -0.122665 -0.007264 11 C -0.028799 -0.047141 -0.325788 -0.122665 6.469098 0.426349 12 H -0.005548 -0.002424 -0.016406 -0.007264 0.426349 0.339126 13 H 0.001793 -0.003284 -0.028564 -0.012385 0.419102 0.004931 14 H -0.010889 -0.007089 -0.042383 -0.013277 0.424567 0.006596 15 C 0.036015 0.046852 -0.019708 0.003281 -0.000691 -0.000688 16 H 0.009996 0.008291 -0.012344 0.000761 -0.000189 -0.000324 17 H 0.008864 -0.011203 0.009755 -0.004679 -0.001105 0.000009 18 H -0.007976 0.001748 0.001396 0.001238 0.000247 0.000140 19 O 0.034798 0.002407 0.000145 0.009651 -0.004183 -0.002522 20 O 0.013767 0.000169 -0.012431 -0.043836 0.001445 0.001040 21 O 0.018830 -0.003337 -0.113271 -0.036325 0.023504 0.002501 22 H -0.005450 -0.006255 0.007219 0.010165 0.023403 -0.002767 13 14 15 16 17 18 1 H 0.000010 0.000054 -0.052807 -0.009482 -0.001098 -0.001907 2 C 0.000408 -0.000348 -0.156246 -0.044111 -0.044022 0.048639 3 H -0.000076 -0.000051 0.006144 -0.007091 -0.004571 0.004346 4 H 0.000145 0.000062 -0.007179 -0.002884 -0.000986 0.001395 5 C -0.005764 0.006301 -0.644274 -0.228001 0.092668 -0.064066 6 C 0.001232 -0.014060 -0.075058 0.060943 -0.000765 -0.072151 7 H 0.001793 -0.010889 0.036015 0.009996 0.008864 -0.007976 8 H -0.003284 -0.007089 0.046852 0.008291 -0.011203 0.001748 9 C -0.028564 -0.042383 -0.019708 -0.012344 0.009755 0.001396 10 H -0.012385 -0.013277 0.003281 0.000761 -0.004679 0.001238 11 C 0.419102 0.424567 -0.000691 -0.000189 -0.001105 0.000247 12 H 0.004931 0.006596 -0.000688 -0.000324 0.000009 0.000140 13 H 0.345156 -0.006442 0.000667 0.000063 -0.000108 0.000565 14 H -0.006442 0.392478 0.001446 -0.000053 -0.000172 0.000056 15 C 0.000667 0.001446 6.823472 0.570680 0.304991 0.397017 16 H 0.000063 -0.000053 0.570680 0.486877 -0.003446 -0.019989 17 H -0.000108 -0.000172 0.304991 -0.003446 0.379116 -0.022771 18 H 0.000565 0.000056 0.397017 -0.019989 -0.022771 0.398551 19 O 0.000389 -0.000454 0.091261 0.003716 -0.010108 0.001672 20 O 0.001187 -0.000094 -0.001278 0.011043 -0.008516 0.001442 21 O -0.003775 0.001634 0.016202 0.005427 0.002120 -0.017369 22 H 0.001274 0.009780 -0.013262 -0.001062 -0.000204 0.002717 19 20 21 22 1 H 0.012435 -0.000754 -0.000571 0.000157 2 C 0.009322 0.019594 -0.000216 -0.000114 3 H 0.037617 -0.005271 0.000244 0.000051 4 H -0.003930 -0.000644 -0.003016 0.000194 5 C -0.536124 -0.143289 -0.041703 0.031339 6 C 0.251340 0.078200 0.008914 -0.028939 7 H 0.034798 0.013767 0.018830 -0.005450 8 H 0.002407 0.000169 -0.003337 -0.006255 9 C 0.000145 -0.012431 -0.113271 0.007219 10 H 0.009651 -0.043836 -0.036325 0.010165 11 C -0.004183 0.001445 0.023504 0.023403 12 H -0.002522 0.001040 0.002501 -0.002767 13 H 0.000389 0.001187 -0.003775 0.001274 14 H -0.000454 -0.000094 0.001634 0.009780 15 C 0.091261 -0.001278 0.016202 -0.013262 16 H 0.003716 0.011043 0.005427 -0.001062 17 H -0.010108 -0.008516 0.002120 -0.000204 18 H 0.001672 0.001442 -0.017369 0.002717 19 O 8.769103 -0.318828 0.000398 -0.000987 20 O -0.318828 8.820195 0.001193 -0.000542 21 O 0.000398 0.001193 8.604326 0.136359 22 H -0.000987 -0.000542 0.136359 0.812985 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009661 0.013346 -0.005356 -0.001940 -0.025502 0.004677 2 C 0.013346 0.039845 -0.004970 -0.006045 -0.042027 0.009116 3 H -0.005356 -0.004970 0.000766 0.004482 0.004300 0.003501 4 H -0.001940 -0.006045 0.004482 -0.001627 0.010767 -0.008803 5 C -0.025502 -0.042027 0.004300 0.010767 -0.079522 0.075742 6 C 0.004677 0.009116 0.003501 -0.008803 0.075742 -0.069431 7 H -0.001368 -0.011444 0.001819 -0.000538 0.020413 -0.022368 8 H 0.002233 0.007217 -0.002643 -0.000104 -0.029400 0.043355 9 C -0.001512 -0.007229 0.001177 0.000955 0.036336 -0.049188 10 H -0.000249 -0.001741 0.000243 0.000055 0.007994 -0.015649 11 C 0.000188 0.001220 -0.000285 0.000022 -0.006619 0.009098 12 H 0.000002 0.000157 -0.000053 0.000048 -0.002521 0.002744 13 H 0.000027 0.000128 0.000009 -0.000040 0.000841 0.000566 14 H -0.000031 0.000101 0.000033 0.000049 -0.001227 0.001560 15 C 0.001024 -0.002207 -0.002039 0.002908 0.007736 0.045618 16 H 0.001251 0.001258 0.000006 -0.000635 -0.004759 -0.000338 17 H -0.001486 -0.003775 0.000402 -0.000538 0.002508 -0.009684 18 H 0.001173 0.004054 -0.000439 0.000358 -0.009710 0.014803 19 O 0.006973 0.012265 -0.001263 0.000499 -0.005198 -0.036530 20 O -0.000509 0.000426 -0.000115 0.000009 0.041352 0.003924 21 O -0.000091 -0.000417 0.000046 0.000155 0.001911 -0.000228 22 H -0.000043 -0.000032 0.000012 0.000041 -0.000553 0.000828 7 8 9 10 11 12 1 H -0.001368 0.002233 -0.001512 -0.000249 0.000188 0.000002 2 C -0.011444 0.007217 -0.007229 -0.001741 0.001220 0.000157 3 H 0.001819 -0.002643 0.001177 0.000243 -0.000285 -0.000053 4 H -0.000538 -0.000104 0.000955 0.000055 0.000022 0.000048 5 C 0.020413 -0.029400 0.036336 0.007994 -0.006619 -0.002521 6 C -0.022368 0.043355 -0.049188 -0.015649 0.009098 0.002744 7 H 0.011335 -0.002605 0.001201 0.001459 -0.000599 0.000215 8 H -0.002605 -0.002486 -0.007615 -0.004741 0.002658 0.000051 9 C 0.001201 -0.007615 0.028587 0.010752 -0.007286 -0.000277 10 H 0.001459 -0.004741 0.010752 0.006765 -0.001673 -0.000867 11 C -0.000599 0.002658 -0.007286 -0.001673 0.003710 -0.000108 12 H 0.000215 0.000051 -0.000277 -0.000867 -0.000108 0.000175 13 H -0.001016 0.001397 -0.003014 -0.001208 0.001134 0.000579 14 H 0.000289 -0.000768 0.000338 -0.000174 -0.000004 -0.000063 15 C 0.004264 -0.006205 -0.001751 -0.002453 -0.000019 -0.000166 16 H -0.000115 0.000398 -0.000528 -0.000524 0.000240 0.000024 17 H 0.000289 0.000111 0.001984 0.000931 -0.000253 0.000002 18 H -0.000705 0.001408 -0.003577 -0.002880 0.000438 0.000032 19 O 0.008650 -0.002548 0.005082 0.006358 -0.000889 -0.000191 20 O -0.007455 0.003126 -0.008045 -0.010994 0.001647 0.000942 21 O 0.000934 -0.004009 0.003636 0.002130 -0.000981 -0.000278 22 H 0.000082 0.000188 0.000291 -0.000233 -0.000088 -0.000032 13 14 15 16 17 18 1 H 0.000027 -0.000031 0.001024 0.001251 -0.001486 0.001173 2 C 0.000128 0.000101 -0.002207 0.001258 -0.003775 0.004054 3 H 0.000009 0.000033 -0.002039 0.000006 0.000402 -0.000439 4 H -0.000040 0.000049 0.002908 -0.000635 -0.000538 0.000358 5 C 0.000841 -0.001227 0.007736 -0.004759 0.002508 -0.009710 6 C 0.000566 0.001560 0.045618 -0.000338 -0.009684 0.014803 7 H -0.001016 0.000289 0.004264 -0.000115 0.000289 -0.000705 8 H 0.001397 -0.000768 -0.006205 0.000398 0.000111 0.001408 9 C -0.003014 0.000338 -0.001751 -0.000528 0.001984 -0.003577 10 H -0.001208 -0.000174 -0.002453 -0.000524 0.000931 -0.002880 11 C 0.001134 -0.000004 -0.000019 0.000240 -0.000253 0.000438 12 H 0.000579 -0.000063 -0.000166 0.000024 0.000002 0.000032 13 H -0.000627 0.000408 0.000348 0.000033 -0.000085 0.000343 14 H 0.000408 -0.000432 -0.000198 -0.000019 -0.000009 -0.000014 15 C 0.000348 -0.000198 -0.035151 0.000629 0.012924 -0.007867 16 H 0.000033 -0.000019 0.000629 0.001034 -0.001218 0.002437 17 H -0.000085 -0.000009 0.012924 -0.001218 -0.004099 0.000311 18 H 0.000343 -0.000014 -0.007867 0.002437 0.000311 0.002706 19 O -0.000594 0.000079 -0.012751 0.001990 -0.000705 0.003572 20 O 0.000631 0.000017 -0.008552 -0.002418 0.001977 -0.008978 21 O -0.000116 -0.000225 -0.002079 -0.000270 0.001044 -0.001919 22 H 0.000094 0.000039 -0.000060 0.000000 -0.000034 0.000005 19 20 21 22 1 H 0.006973 -0.000509 -0.000091 -0.000043 2 C 0.012265 0.000426 -0.000417 -0.000032 3 H -0.001263 -0.000115 0.000046 0.000012 4 H 0.000499 0.000009 0.000155 0.000041 5 C -0.005198 0.041352 0.001911 -0.000553 6 C -0.036530 0.003924 -0.000228 0.000828 7 H 0.008650 -0.007455 0.000934 0.000082 8 H -0.002548 0.003126 -0.004009 0.000188 9 C 0.005082 -0.008045 0.003636 0.000291 10 H 0.006358 -0.010994 0.002130 -0.000233 11 C -0.000889 0.001647 -0.000981 -0.000088 12 H -0.000191 0.000942 -0.000278 -0.000032 13 H -0.000594 0.000631 -0.000116 0.000094 14 H 0.000079 0.000017 -0.000225 0.000039 15 C -0.012751 -0.008552 -0.002079 -0.000060 16 H 0.001990 -0.002418 -0.000270 0.000000 17 H -0.000705 0.001977 0.001044 -0.000034 18 H 0.003572 -0.008978 -0.001919 0.000005 19 O 0.495848 -0.178858 0.000686 0.000021 20 O -0.178858 0.866358 -0.000993 0.000160 21 O 0.000686 -0.000993 0.001778 -0.000116 22 H 0.000021 0.000160 -0.000116 -0.000420 Mulliken charges and spin densities: 1 2 1 H 0.275688 0.002469 2 C -1.460376 0.009246 3 H 0.225182 -0.000366 4 H 0.276628 0.000078 5 C 2.085973 0.002860 6 C -0.880197 0.003316 7 H 0.357587 0.002737 8 H 0.438304 -0.000981 9 C 0.704210 0.000316 10 H 0.316455 -0.006701 11 C -1.294787 0.001551 12 H 0.252925 0.000416 13 H 0.283477 -0.000162 14 H 0.252336 -0.000252 15 C -1.326838 -0.006046 16 H 0.171181 -0.001524 17 H 0.316232 0.000598 18 H 0.345059 -0.004450 19 O -0.347118 0.302497 20 O -0.413792 0.693650 21 O -0.602069 0.000599 22 H 0.023940 0.000149 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.682879 0.011427 5 C 2.085973 0.002860 6 C -0.084305 0.005072 9 C 1.020665 -0.006385 11 C -0.506049 0.001553 15 C -0.494366 -0.011422 19 O -0.347118 0.302497 20 O -0.413792 0.693650 21 O -0.578129 0.000748 APT charges: 1 1 H -0.002588 2 C -0.008556 3 H 0.002376 4 H 0.009589 5 C 0.439081 6 C -0.013429 7 H -0.008629 8 H 0.000296 9 C 0.456150 10 H -0.033096 11 C 0.009055 12 H -0.003503 13 H -0.028075 14 H -0.008157 15 C -0.039636 16 H -0.008753 17 H 0.026773 18 H 0.029340 19 O -0.290897 20 O -0.156695 21 O -0.609548 22 H 0.238900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.000821 5 C 0.439081 6 C -0.021762 9 C 0.423054 11 C -0.030679 15 C 0.007724 19 O -0.290897 20 O -0.156695 21 O -0.370648 Electronic spatial extent (au): = 1357.5870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1809 Y= -1.4938 Z= -0.5496 Tot= 1.9819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1871 YY= -61.6422 ZZ= -53.8207 XY= -6.3413 XZ= -2.0555 YZ= 0.4111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6962 YY= -5.7589 ZZ= 2.0626 XY= -6.3413 XZ= -2.0555 YZ= 0.4111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4596 YYY= -2.3199 ZZZ= 8.2025 XYY= -1.7967 XXY= 1.2135 XXZ= 11.8799 XZZ= -5.1317 YZZ= 2.8235 YYZ= -2.6374 XYZ= -1.5973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.0145 YYYY= -391.6485 ZZZZ= -329.3954 XXXY= 7.0873 XXXZ= -37.5949 YYYX= -0.0240 YYYZ= -1.5632 ZZZX= -24.1192 ZZZY= -2.5381 XXYY= -251.4885 XXZZ= -209.4209 YYZZ= -120.2329 XXYZ= 1.6456 YYXZ= -0.9720 ZZXY= 7.1701 N-N= 5.094886333417D+02 E-N=-2.099337856101D+03 KE= 4.593276601774D+02 Exact polarizability: 94.656 -3.634 86.400 -0.894 2.387 84.793 Approx polarizability: 91.048 -1.707 97.067 -3.423 4.089 93.118 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.17527 -0.06254 -0.05846 2 C(13) -0.00053 -0.59701 -0.21303 -0.19914 3 H(1) -0.00011 -0.47068 -0.16795 -0.15700 4 H(1) -0.00032 -1.44696 -0.51631 -0.48265 5 C(13) -0.00912 -10.25144 -3.65797 -3.41951 6 C(13) 0.00944 10.61148 3.78644 3.53961 7 H(1) -0.00020 -0.89855 -0.32063 -0.29972 8 H(1) 0.00050 2.24255 0.80020 0.74803 9 C(13) 0.00166 1.86316 0.66482 0.62148 10 H(1) 0.00070 3.13045 1.11702 1.04421 11 C(13) 0.00102 1.14529 0.40867 0.38203 12 H(1) -0.00002 -0.09353 -0.03338 -0.03120 13 H(1) -0.00001 -0.04263 -0.01521 -0.01422 14 H(1) -0.00001 -0.06061 -0.02163 -0.02022 15 C(13) 0.00150 1.68699 0.60196 0.56272 16 H(1) -0.00016 -0.70102 -0.25014 -0.23384 17 H(1) -0.00048 -2.13144 -0.76055 -0.71097 18 H(1) -0.00014 -0.64655 -0.23071 -0.21567 19 O(17) 0.04125 -25.00529 -8.92251 -8.34087 20 O(17) 0.04026 -24.40718 -8.70909 -8.14136 21 O(17) 0.00024 -0.14752 -0.05264 -0.04921 22 H(1) -0.00001 -0.05644 -0.02014 -0.01883 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000068 0.003979 -0.003911 2 Atom -0.005159 0.006973 -0.001813 3 Atom -0.003663 0.001941 0.001722 4 Atom -0.002352 0.004097 -0.001746 5 Atom -0.004550 0.012633 -0.008083 6 Atom 0.014400 -0.003588 -0.010813 7 Atom -0.000171 -0.002282 0.002453 8 Atom -0.001085 0.003699 -0.002614 9 Atom 0.005458 -0.000355 -0.005103 10 Atom 0.013207 -0.004331 -0.008876 11 Atom 0.003343 -0.001824 -0.001519 12 Atom 0.002750 -0.001942 -0.000808 13 Atom 0.002409 -0.001167 -0.001243 14 Atom 0.001369 -0.000594 -0.000775 15 Atom -0.012479 0.004550 0.007929 16 Atom -0.003770 0.004828 -0.001059 17 Atom -0.003150 0.005117 -0.001967 18 Atom -0.006138 0.005699 0.000439 19 Atom 0.580549 -0.721480 0.140932 20 Atom 1.070225 -1.343722 0.273497 21 Atom 0.000952 0.002362 -0.003314 22 Atom 0.001512 -0.000362 -0.001150 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006416 -0.002021 0.002974 2 Atom -0.002604 -0.000439 0.006359 3 Atom -0.002158 -0.001912 0.006300 4 Atom -0.001007 -0.000203 0.001980 5 Atom 0.004343 0.001188 0.001532 6 Atom 0.014573 0.009870 0.006240 7 Atom 0.004700 0.007116 0.004887 8 Atom 0.003097 0.001243 0.002479 9 Atom 0.008213 0.002388 0.002583 10 Atom 0.008813 -0.002235 0.000335 11 Atom 0.000812 0.002299 0.000035 12 Atom 0.000491 0.002476 0.000244 13 Atom 0.000647 0.000388 0.000128 14 Atom 0.001234 0.001113 0.000602 15 Atom 0.001550 -0.002830 -0.009988 16 Atom -0.004089 0.002491 -0.006568 17 Atom 0.001405 -0.000467 -0.002528 18 Atom 0.003938 -0.003991 -0.009664 19 Atom -0.322375 1.216237 -0.309451 20 Atom -0.584001 2.123526 -0.514356 21 Atom 0.004838 -0.001204 -0.000716 22 Atom 0.001907 -0.001195 -0.000643 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.641 -0.943 -0.881 -0.3371 -0.5065 0.7936 1 H(1) Bbb -0.0047 -2.500 -0.892 -0.834 0.7496 0.3656 0.5518 Bcc 0.0096 5.141 1.835 1.715 -0.5696 0.7809 0.2564 Baa -0.0062 -0.830 -0.296 -0.277 0.7794 0.3908 -0.4897 2 C(13) Bbb -0.0045 -0.606 -0.216 -0.202 0.6067 -0.2752 0.7458 Bcc 0.0107 1.437 0.513 0.479 -0.1567 0.8784 0.4516 Baa -0.0046 -2.433 -0.868 -0.812 0.5168 0.6781 -0.5227 3 H(1) Bbb -0.0042 -2.261 -0.807 -0.754 0.8260 -0.2343 0.5127 Bcc 0.0088 4.694 1.675 1.566 -0.2252 0.6967 0.6811 Baa -0.0025 -1.360 -0.485 -0.454 0.8798 0.2531 -0.4023 4 H(1) Bbb -0.0023 -1.228 -0.438 -0.410 0.4540 -0.1974 0.8688 Bcc 0.0049 2.588 0.923 0.863 -0.1405 0.9471 0.2886 Baa -0.0084 -1.134 -0.405 -0.378 -0.2791 -0.0123 0.9602 5 C(13) Bbb -0.0054 -0.720 -0.257 -0.240 0.9312 -0.2475 0.2675 Bcc 0.0138 1.853 0.661 0.618 0.2344 0.9688 0.0805 Baa -0.0146 -1.961 -0.700 -0.654 -0.1553 -0.3230 0.9336 6 C(13) Bbb -0.0116 -1.555 -0.555 -0.519 -0.5350 0.8219 0.1953 Bcc 0.0262 3.516 1.255 1.173 0.8304 0.4691 0.3005 Baa -0.0063 -3.384 -1.207 -1.129 0.8010 -0.4445 -0.4010 7 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.1287 0.7821 -0.6097 Bcc 0.0117 6.221 2.220 2.075 0.5847 0.4368 0.6837 Baa -0.0035 -1.866 -0.666 -0.622 -0.1555 -0.2613 0.9527 8 H(1) Bbb -0.0026 -1.390 -0.496 -0.464 0.8937 -0.4480 0.0230 Bcc 0.0061 3.256 1.162 1.086 0.4208 0.8550 0.3032 Baa -0.0067 -0.901 -0.322 -0.301 -0.3615 0.7113 -0.6028 9 C(13) Bbb -0.0052 -0.703 -0.251 -0.235 -0.4858 0.4081 0.7729 Bcc 0.0120 1.605 0.573 0.535 0.7958 0.5723 0.1980 Baa -0.0098 -5.218 -1.862 -1.741 0.2657 -0.4811 0.8355 10 H(1) Bbb -0.0072 -3.861 -1.378 -1.288 -0.2811 0.7903 0.5444 Bcc 0.0170 9.079 3.239 3.028 0.9222 0.3795 -0.0747 Baa -0.0025 -0.342 -0.122 -0.114 -0.3811 0.3876 0.8394 11 C(13) Bbb -0.0018 -0.242 -0.087 -0.081 0.0368 0.9135 -0.4051 Bcc 0.0044 0.584 0.208 0.195 0.9238 0.1235 0.3624 Baa -0.0021 -1.109 -0.396 -0.370 -0.4612 0.0774 0.8839 12 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 -0.0451 0.9929 -0.1105 Bcc 0.0041 2.172 0.775 0.724 0.8861 0.0908 0.4544 Baa -0.0013 -0.716 -0.256 -0.239 0.0447 -0.6922 0.7203 13 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 -0.1980 0.7006 0.6855 Bcc 0.0026 1.369 0.488 0.457 0.9792 0.1733 0.1057 Baa -0.0013 -0.692 -0.247 -0.231 -0.0937 -0.5476 0.8315 14 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.5403 0.7294 0.4195 Bcc 0.0025 1.312 0.468 0.438 0.8362 0.4100 0.3642 Baa -0.0129 -1.727 -0.616 -0.576 0.9917 -0.0150 0.1278 15 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 -0.0703 0.7690 0.6354 Bcc 0.0167 2.243 0.800 0.748 -0.1078 -0.6391 0.7615 Baa -0.0055 -2.914 -1.040 -0.972 0.7264 0.5509 0.4109 16 H(1) Bbb -0.0052 -2.778 -0.991 -0.927 -0.6110 0.2439 0.7531 Bcc 0.0107 5.692 2.031 1.899 -0.3147 0.7981 -0.5138 Baa -0.0034 -1.806 -0.645 -0.603 0.9873 -0.1415 0.0726 17 H(1) Bbb -0.0028 -1.481 -0.529 -0.494 -0.0256 0.3090 0.9507 Bcc 0.0062 3.288 1.173 1.097 0.1570 0.9405 -0.3015 Baa -0.0081 -4.329 -1.545 -1.444 0.8125 0.1605 0.5605 18 H(1) Bbb -0.0065 -3.447 -1.230 -1.150 -0.5222 0.6278 0.5772 Bcc 0.0146 7.777 2.775 2.594 0.2592 0.7616 -0.5939 Baa -0.8864 64.137 22.886 21.394 -0.5547 0.3404 0.7592 19 O(17) Bbb -0.7931 57.388 20.477 19.143 0.3538 0.9224 -0.1551 Bcc 1.6795 -121.525 -43.363 -40.536 0.7531 -0.1826 0.6321 Baa -1.5089 109.186 38.960 36.421 -0.3842 0.6581 0.6476 20 O(17) Bbb -1.4637 105.910 37.791 35.328 0.5289 0.7318 -0.4299 Bcc 2.9726 -215.097 -76.752 -71.749 0.7568 -0.1774 0.6292 Baa -0.0038 0.276 0.099 0.092 0.5199 -0.3150 0.7940 21 O(17) Bbb -0.0029 0.210 0.075 0.070 -0.5509 0.5868 0.5935 Bcc 0.0067 -0.486 -0.174 -0.162 0.6529 0.7460 -0.1315 Baa -0.0016 -0.879 -0.314 -0.293 0.5331 -0.4246 0.7318 22 H(1) Bbb -0.0015 -0.790 -0.282 -0.264 -0.2372 0.7552 0.6110 Bcc 0.0031 1.670 0.596 0.557 0.8121 0.4993 -0.3019 --------------------------------------------------------------------------------- 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 --- -4.2945 -0.0008 -0.0004 0.0010 1.3744 10.0355 Low frequencies --- 32.6882 91.5734 117.8448 Diagonal vibrational polarizability: 37.6072652 8.3720861 74.3133902 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 -- 32.6626 91.5723 117.8235 Red. masses -- 4.0528 3.6310 6.4866 Frc consts -- 0.0025 0.0179 0.0531 IR Inten -- 2.0742 2.2093 5.1279 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.09 0.05 -0.05 -0.13 -0.03 -0.08 -0.10 0.10 2 6 -0.03 -0.08 0.07 -0.07 -0.04 -0.02 -0.07 -0.05 0.07 3 1 -0.03 -0.15 0.05 -0.05 -0.01 -0.01 -0.01 -0.10 0.05 4 1 -0.07 -0.07 0.15 -0.15 -0.02 -0.05 -0.15 -0.03 0.12 5 6 0.01 0.02 0.03 0.00 0.02 0.01 -0.06 0.06 -0.01 6 6 0.01 0.10 0.01 0.01 0.20 -0.04 -0.05 0.08 -0.06 7 1 0.01 0.24 0.09 0.06 0.37 0.06 -0.04 0.17 -0.01 8 1 0.02 0.14 -0.15 -0.01 0.25 -0.24 -0.01 0.10 -0.17 9 6 -0.01 -0.05 0.08 -0.04 0.07 -0.02 -0.07 -0.04 -0.04 10 1 -0.02 -0.16 0.27 -0.16 0.14 -0.09 -0.15 -0.02 -0.02 11 6 0.01 0.14 0.12 -0.11 -0.19 -0.03 -0.13 -0.16 0.00 12 1 0.03 0.28 0.30 -0.26 -0.21 -0.10 -0.25 -0.14 -0.01 13 1 0.00 0.01 0.16 -0.14 -0.28 -0.03 -0.15 -0.26 0.02 14 1 0.03 0.26 -0.07 0.02 -0.29 0.06 -0.05 -0.19 0.00 15 6 -0.05 0.08 0.05 -0.05 -0.08 -0.02 -0.12 0.16 0.02 16 1 -0.05 0.02 0.06 -0.04 -0.26 -0.03 -0.13 0.22 0.06 17 1 -0.13 0.11 0.10 -0.21 -0.03 -0.05 -0.09 0.16 0.06 18 1 0.00 0.16 0.01 0.04 -0.02 0.02 -0.15 0.18 -0.03 19 8 0.12 -0.02 0.00 0.19 -0.04 0.15 -0.02 0.05 -0.12 20 8 -0.03 0.09 -0.20 -0.06 0.02 -0.07 0.45 0.03 0.19 21 8 -0.03 -0.25 -0.14 0.13 0.08 0.04 0.04 -0.10 -0.06 22 1 -0.04 -0.37 -0.08 0.06 -0.01 0.00 -0.04 -0.21 -0.09 4 5 6 A A A Frequencies -- 182.7184 225.4999 247.6234 Red. masses -- 3.1535 1.0312 1.4795 Frc consts -- 0.0620 0.0309 0.0534 IR Inten -- 0.6685 0.7085 6.8830 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 -0.29 0.04 0.42 -0.28 0.04 0.13 0.03 2 6 -0.10 0.03 -0.12 0.00 -0.01 0.00 0.07 0.07 -0.01 3 1 -0.27 0.03 -0.11 -0.34 -0.40 -0.11 0.07 0.12 0.01 4 1 -0.08 0.03 -0.08 0.31 -0.07 0.44 0.14 0.06 -0.05 5 6 0.03 0.03 0.04 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.02 0.15 0.00 0.01 -0.01 0.00 -0.04 0.00 7 1 -0.04 -0.02 0.13 0.01 0.02 0.00 -0.03 -0.06 -0.01 8 1 0.01 0.00 0.17 0.01 0.01 -0.03 0.04 -0.05 0.03 9 6 -0.09 -0.02 0.07 0.00 0.00 -0.01 -0.01 -0.03 0.01 10 1 -0.18 -0.01 0.11 0.01 0.00 -0.01 0.01 -0.03 0.00 11 6 0.05 -0.07 -0.14 0.00 0.01 0.00 -0.03 -0.01 0.04 12 1 0.10 0.00 -0.04 0.00 0.01 0.00 0.09 -0.31 -0.27 13 1 -0.11 -0.20 -0.30 0.00 0.01 0.00 0.12 0.43 0.05 14 1 0.26 -0.05 -0.26 0.00 0.01 0.00 -0.33 -0.15 0.39 15 6 0.17 0.00 0.02 0.00 -0.01 -0.01 -0.06 -0.05 -0.02 16 1 0.20 -0.03 -0.07 0.03 -0.21 -0.07 -0.06 -0.23 0.01 17 1 0.16 0.00 0.03 -0.21 0.07 0.03 -0.23 0.00 -0.06 18 1 0.23 0.00 0.08 0.17 0.14 0.02 0.02 0.03 -0.01 19 8 0.09 0.01 0.03 -0.01 0.01 0.01 0.05 0.00 0.01 20 8 0.07 0.04 -0.01 0.00 -0.01 0.03 0.06 0.06 -0.04 21 8 -0.20 -0.02 0.02 0.01 0.00 -0.01 -0.07 -0.01 0.01 22 1 -0.34 -0.06 -0.12 0.07 0.02 0.04 -0.27 -0.07 -0.19 7 8 9 A A A Frequencies -- 257.8347 268.2389 282.7683 Red. masses -- 1.3286 1.1939 1.3717 Frc consts -- 0.0520 0.0506 0.0646 IR Inten -- 9.7194 68.4517 12.7910 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.10 -0.03 -0.11 -0.01 0.05 0.26 -0.02 2 6 -0.05 -0.06 0.00 -0.04 -0.01 -0.01 0.07 0.04 0.02 3 1 -0.14 -0.18 -0.04 -0.01 0.05 0.01 -0.02 -0.08 -0.01 4 1 -0.03 -0.06 0.14 -0.13 0.00 -0.07 0.25 0.00 0.16 5 6 0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 6 6 0.01 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.05 0.08 0.02 0.02 -0.01 0.00 -0.03 -0.01 -0.01 8 1 0.00 0.05 -0.06 0.02 0.00 0.01 0.00 -0.01 0.00 9 6 0.00 0.02 -0.02 -0.02 -0.01 -0.02 -0.04 0.00 -0.01 10 1 -0.02 0.02 -0.01 -0.01 -0.03 0.00 -0.03 0.00 -0.01 11 6 -0.03 0.01 0.01 -0.01 0.00 -0.02 -0.06 0.00 0.02 12 1 0.04 -0.19 -0.22 0.07 -0.17 -0.21 -0.13 0.07 0.09 13 1 0.08 0.32 0.02 0.06 0.25 -0.03 -0.07 -0.12 0.07 14 1 -0.23 -0.09 0.26 -0.17 -0.08 0.18 -0.02 0.03 -0.05 15 6 0.09 0.05 0.02 0.05 0.03 0.02 -0.02 -0.05 -0.02 16 1 0.06 0.39 0.03 0.07 -0.02 -0.04 -0.08 0.33 0.11 17 1 0.43 -0.07 0.02 -0.02 0.06 0.08 0.39 -0.20 -0.15 18 1 -0.12 -0.16 0.01 0.13 0.10 0.04 -0.34 -0.36 -0.04 19 8 0.00 0.00 0.01 0.01 0.01 0.02 0.06 -0.02 0.02 20 8 -0.04 -0.05 0.03 0.00 0.00 0.02 0.04 0.02 -0.04 21 8 0.03 0.00 -0.04 -0.03 -0.04 -0.06 -0.07 0.01 0.00 22 1 -0.25 -0.17 -0.27 0.60 0.25 0.52 0.24 0.18 0.26 10 11 12 A A A Frequencies -- 320.0242 347.2215 355.2600 Red. masses -- 2.3216 4.1096 2.4593 Frc consts -- 0.1401 0.2919 0.1829 IR Inten -- 0.7983 7.0320 4.6569 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 0.21 0.08 -0.02 -0.07 0.03 -0.09 0.27 2 6 0.12 -0.01 0.06 0.09 -0.03 -0.09 0.08 -0.06 0.11 3 1 0.28 0.03 0.06 0.12 -0.06 -0.10 0.27 -0.15 0.08 4 1 0.10 -0.01 -0.02 0.09 -0.03 -0.05 0.03 -0.05 0.17 5 6 0.05 -0.02 -0.01 0.08 0.03 -0.14 0.02 0.02 -0.02 6 6 0.00 -0.01 -0.02 0.02 0.05 -0.02 0.00 0.16 0.02 7 1 0.03 -0.02 -0.03 -0.11 0.14 0.03 0.00 0.40 0.16 8 1 0.00 -0.01 -0.02 0.04 0.07 -0.10 -0.06 0.23 -0.25 9 6 -0.06 0.02 -0.07 0.01 -0.04 0.09 -0.02 0.03 0.10 10 1 -0.06 0.03 -0.08 0.00 -0.04 0.10 -0.09 0.02 0.15 11 6 -0.18 0.02 0.06 0.07 -0.04 0.02 0.06 -0.03 -0.03 12 1 -0.39 0.15 0.15 0.12 -0.09 -0.02 0.15 -0.15 -0.14 13 1 -0.13 -0.18 0.24 0.04 0.00 -0.05 0.00 0.08 -0.16 14 1 -0.17 0.07 -0.02 0.10 -0.08 0.06 0.11 -0.12 0.09 15 6 0.16 0.04 0.00 -0.14 0.23 -0.08 0.05 -0.10 -0.07 16 1 0.23 -0.16 -0.17 -0.21 0.30 0.11 0.07 -0.21 -0.10 17 1 -0.05 0.12 0.14 -0.18 0.26 0.07 0.02 -0.11 -0.22 18 1 0.40 0.23 0.05 -0.24 0.38 -0.32 0.09 -0.20 0.05 19 8 0.03 -0.02 -0.01 0.13 0.00 0.00 -0.10 0.05 -0.12 20 8 -0.02 -0.07 0.02 -0.08 -0.22 0.07 -0.01 -0.02 -0.01 21 8 -0.08 0.04 -0.05 -0.14 0.00 0.09 -0.07 -0.02 0.03 22 1 -0.14 0.04 -0.12 -0.03 0.16 0.13 0.04 0.03 0.13 13 14 15 A A A Frequencies -- 396.1930 453.5372 466.8743 Red. masses -- 2.5827 2.8726 2.0763 Frc consts -- 0.2389 0.3481 0.2666 IR Inten -- 2.0139 11.2779 7.4511 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.36 -0.05 0.05 -0.07 -0.26 0.00 0.06 0.09 2 6 0.04 0.15 -0.04 -0.02 -0.01 -0.07 0.02 0.03 0.03 3 1 -0.08 0.37 0.04 -0.21 0.04 -0.05 0.08 -0.01 0.02 4 1 0.31 0.10 -0.25 -0.07 0.00 -0.10 0.05 0.02 0.06 5 6 -0.05 -0.11 0.07 0.09 -0.02 0.07 0.01 0.06 -0.02 6 6 -0.03 0.08 0.02 0.12 0.03 0.05 -0.05 0.01 0.13 7 1 0.09 0.31 0.15 0.18 0.01 0.04 -0.13 -0.43 -0.12 8 1 -0.13 0.16 -0.25 0.05 0.04 0.06 -0.11 -0.10 0.64 9 6 -0.03 0.04 0.03 0.13 0.09 0.00 -0.05 0.15 0.06 10 1 -0.07 0.04 0.04 0.13 0.06 0.06 -0.14 0.13 0.14 11 6 0.00 0.02 -0.04 0.03 -0.10 0.13 -0.03 0.01 -0.02 12 1 0.07 -0.03 -0.07 -0.35 -0.09 0.01 -0.05 -0.07 -0.12 13 1 -0.03 0.07 -0.11 0.08 -0.32 0.30 -0.10 0.00 -0.13 14 1 0.03 -0.01 -0.01 0.15 -0.24 0.29 0.10 -0.10 0.07 15 6 0.00 0.03 0.13 -0.06 -0.04 0.09 -0.03 0.00 -0.04 16 1 0.02 0.11 0.09 -0.11 -0.07 0.26 -0.05 -0.07 0.01 17 1 0.01 0.04 0.31 -0.10 -0.03 0.00 -0.07 0.00 -0.14 18 1 0.03 0.14 0.06 -0.16 -0.06 0.01 -0.04 -0.04 -0.02 19 8 -0.06 -0.15 -0.05 -0.07 0.02 -0.07 0.04 -0.01 -0.04 20 8 0.03 -0.11 -0.07 -0.01 -0.01 -0.01 -0.01 -0.09 -0.01 21 8 0.05 -0.01 -0.01 -0.11 0.05 -0.15 0.08 -0.03 -0.09 22 1 0.05 -0.08 0.04 0.02 0.17 -0.07 0.10 -0.25 0.04 16 17 18 A A A Frequencies -- 530.8146 575.5784 763.8465 Red. masses -- 2.8550 3.7423 4.9924 Frc consts -- 0.4740 0.7305 1.7162 IR Inten -- 0.2213 8.7502 4.2138 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.14 -0.24 -0.20 0.17 0.18 -0.03 0.12 0.01 2 6 0.01 -0.01 -0.05 -0.20 0.18 0.17 0.00 -0.03 -0.01 3 1 -0.15 0.01 -0.03 -0.17 0.17 0.17 -0.03 0.10 0.04 4 1 -0.11 0.01 -0.04 -0.23 0.19 0.20 0.21 -0.08 -0.18 5 6 0.16 0.07 0.08 -0.08 0.20 0.04 -0.07 -0.12 -0.02 6 6 0.11 0.02 0.08 0.03 -0.01 -0.06 -0.18 -0.07 -0.16 7 1 0.14 0.06 0.10 -0.02 -0.03 -0.07 -0.19 -0.04 -0.15 8 1 0.24 0.02 0.00 0.22 -0.05 -0.03 -0.30 -0.05 -0.17 9 6 -0.09 -0.09 -0.06 0.08 -0.08 -0.06 -0.02 0.03 0.03 10 1 -0.18 -0.03 -0.11 0.15 -0.09 -0.10 0.16 -0.03 0.02 11 6 -0.13 0.07 -0.08 0.07 -0.03 0.05 0.04 0.00 0.03 12 1 0.02 0.14 0.05 0.03 0.01 0.08 0.08 -0.07 -0.04 13 1 -0.04 0.20 -0.01 0.14 -0.05 0.15 -0.10 -0.04 -0.15 14 1 -0.35 0.24 -0.21 -0.01 0.01 0.02 0.23 -0.09 0.07 15 6 -0.04 -0.05 0.09 0.02 0.00 -0.02 0.01 -0.10 0.24 16 1 -0.12 -0.20 0.36 0.08 -0.15 -0.18 0.04 -0.08 0.15 17 1 -0.15 -0.03 -0.17 0.04 -0.02 -0.28 0.06 -0.12 0.30 18 1 -0.18 -0.14 0.05 0.13 -0.19 0.26 0.05 -0.13 0.32 19 8 0.01 0.08 -0.12 0.09 -0.04 -0.08 0.21 0.29 -0.13 20 8 -0.02 -0.07 0.00 0.00 -0.18 -0.04 -0.05 -0.05 0.04 21 8 0.05 -0.02 0.09 -0.04 0.02 0.01 0.00 0.00 -0.01 22 1 0.02 -0.03 0.06 -0.04 0.18 -0.08 -0.01 -0.04 0.01 19 20 21 A A A Frequencies -- 827.9138 879.1575 892.2748 Red. masses -- 2.8651 2.1367 2.0398 Frc consts -- 1.1571 0.9730 0.9568 IR Inten -- 7.0178 2.2300 7.8360 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.25 0.21 0.00 -0.01 -0.06 -0.12 0.18 0.13 2 6 -0.09 0.00 0.07 -0.05 0.04 0.08 -0.05 -0.03 0.00 3 1 -0.05 0.18 0.13 -0.21 0.11 0.11 0.04 0.08 0.03 4 1 0.20 -0.06 -0.11 -0.11 0.06 0.02 0.20 -0.08 -0.12 5 6 -0.05 -0.18 0.01 0.05 -0.06 0.02 -0.07 -0.08 -0.02 6 6 0.03 -0.06 0.23 0.08 -0.10 -0.07 0.15 0.16 -0.05 7 1 0.16 0.25 0.41 0.21 0.04 0.01 0.14 -0.32 -0.32 8 1 -0.03 0.05 -0.19 0.01 -0.04 -0.22 0.15 0.03 0.46 9 6 0.01 -0.05 -0.02 0.06 0.10 0.05 0.04 0.02 -0.04 10 1 -0.06 0.03 -0.11 0.26 -0.05 0.17 -0.17 0.01 0.08 11 6 0.01 -0.02 -0.02 -0.11 0.11 -0.07 0.00 0.00 -0.03 12 1 -0.06 0.07 0.07 -0.38 -0.05 -0.35 -0.09 0.05 0.00 13 1 0.16 0.01 0.19 -0.31 -0.13 -0.24 0.10 0.01 0.11 14 1 -0.21 0.08 -0.06 0.27 -0.17 0.17 -0.14 0.05 -0.03 15 6 -0.01 0.01 -0.16 0.01 0.01 -0.07 -0.04 -0.05 0.01 16 1 -0.03 0.10 -0.12 -0.02 0.02 0.01 0.03 0.16 -0.24 17 1 -0.02 0.02 0.01 -0.03 0.03 -0.06 0.10 -0.07 0.32 18 1 -0.06 0.12 -0.32 -0.04 0.05 -0.16 0.09 0.08 0.01 19 8 0.07 0.12 -0.04 0.01 0.01 0.00 0.00 0.03 -0.02 20 8 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 0.05 -0.06 -0.02 -0.08 0.08 -0.04 -0.07 0.09 22 1 0.04 0.01 -0.03 -0.04 -0.11 0.08 -0.05 0.10 -0.01 22 23 24 A A A Frequencies -- 955.5853 960.0909 1002.0658 Red. masses -- 1.4731 1.7240 1.6726 Frc consts -- 0.7925 0.9363 0.9895 IR Inten -- 2.4194 5.6827 7.9798 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.08 -0.16 0.12 -0.01 -0.25 -0.15 0.11 0.23 2 6 0.05 -0.11 -0.02 0.00 -0.03 0.09 -0.03 -0.02 -0.07 3 1 -0.10 0.19 0.09 -0.37 0.26 0.21 0.29 -0.12 -0.12 4 1 0.29 -0.16 -0.34 0.03 -0.03 -0.20 0.12 -0.05 0.04 5 6 -0.07 0.04 0.05 0.05 -0.06 0.06 -0.06 0.04 -0.03 6 6 -0.01 -0.01 0.03 0.04 0.01 -0.10 0.12 -0.04 0.03 7 1 0.00 0.04 0.06 0.15 -0.14 -0.18 0.14 0.04 0.08 8 1 0.04 0.00 -0.02 0.01 -0.02 0.07 0.40 -0.06 -0.08 9 6 0.03 0.00 -0.01 -0.10 0.01 0.03 -0.01 -0.05 0.07 10 1 0.08 -0.03 0.00 -0.15 0.05 0.01 0.16 -0.09 0.05 11 6 0.00 0.02 -0.03 -0.01 -0.06 0.10 -0.09 0.02 0.06 12 1 -0.16 0.02 -0.09 0.49 -0.08 0.24 0.23 -0.11 0.00 13 1 0.03 -0.06 0.05 -0.16 0.15 -0.23 -0.37 0.07 -0.37 14 1 0.00 -0.03 0.05 0.10 0.06 -0.12 0.23 -0.03 -0.03 15 6 -0.05 0.10 -0.01 0.00 0.03 -0.08 -0.05 -0.01 0.03 16 1 0.06 -0.13 -0.31 0.01 -0.01 -0.08 0.02 0.06 -0.17 17 1 0.08 0.02 -0.42 0.00 0.03 -0.14 0.07 -0.05 0.13 18 1 0.09 -0.25 0.45 -0.01 0.01 -0.07 0.08 -0.02 0.16 19 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.02 0.00 0.04 -0.04 0.01 0.06 -0.06 22 1 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.02 0.04 -0.04 25 26 27 A A A Frequencies -- 1035.3190 1079.3038 1113.1300 Red. masses -- 1.3485 1.8137 1.9786 Frc consts -- 0.8516 1.2448 1.4444 IR Inten -- 3.4965 2.3234 3.1373 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.29 0.31 -0.03 -0.08 0.08 -0.04 -0.02 0.07 2 6 -0.09 -0.05 -0.04 0.01 0.04 -0.05 -0.01 0.04 -0.01 3 1 0.23 0.05 -0.01 0.17 -0.19 -0.14 0.04 -0.08 -0.05 4 1 0.30 -0.12 -0.09 -0.11 0.07 0.17 -0.09 0.05 0.11 5 6 0.01 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.06 -0.04 6 6 -0.01 0.01 -0.03 0.08 -0.10 -0.02 0.03 -0.03 -0.03 7 1 0.13 -0.06 -0.07 0.44 0.02 0.05 0.02 0.00 -0.01 8 1 -0.01 0.00 0.01 -0.03 -0.03 -0.23 -0.37 0.05 0.01 9 6 -0.01 0.02 -0.04 -0.10 0.15 -0.05 0.17 0.05 0.13 10 1 0.01 0.00 -0.03 -0.25 0.24 -0.12 0.00 0.10 0.14 11 6 0.01 0.00 0.03 0.07 -0.03 0.03 -0.11 -0.10 -0.06 12 1 0.07 -0.03 0.01 0.08 0.04 0.12 0.16 0.07 0.21 13 1 -0.03 0.00 -0.04 0.18 0.01 0.16 0.00 0.24 -0.06 14 1 0.08 -0.02 0.02 -0.03 0.02 0.01 -0.45 0.22 -0.38 15 6 0.10 0.05 0.01 -0.03 0.03 0.02 0.00 0.06 0.04 16 1 -0.05 -0.22 0.49 0.03 -0.03 -0.17 0.01 -0.14 0.03 17 1 -0.18 0.11 -0.34 0.04 0.00 -0.10 0.00 0.03 -0.23 18 1 -0.20 -0.08 -0.15 0.04 -0.09 0.20 -0.02 -0.15 0.20 19 8 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.01 20 8 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 -0.01 -0.02 0.02 -0.03 -0.03 0.04 -0.01 -0.01 -0.02 22 1 -0.01 0.02 0.00 -0.02 -0.41 0.26 0.01 0.18 -0.10 28 29 30 A A A Frequencies -- 1131.9814 1175.2930 1244.3206 Red. masses -- 1.9339 2.0522 2.1002 Frc consts -- 1.4600 1.6702 1.9159 IR Inten -- 47.5702 41.5525 15.5980 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.18 0.03 -0.01 0.15 -0.05 -0.17 0.22 0.18 2 6 -0.05 -0.05 0.03 -0.01 -0.07 0.02 -0.08 0.00 0.01 3 1 -0.06 0.18 0.11 -0.03 0.19 0.11 0.02 0.15 0.07 4 1 0.16 -0.09 -0.15 0.20 -0.11 -0.20 0.03 -0.01 0.06 5 6 0.04 0.05 -0.07 0.04 0.15 0.00 0.21 0.00 -0.10 6 6 0.06 -0.04 -0.09 -0.04 -0.05 0.03 0.02 -0.05 0.02 7 1 -0.26 0.02 -0.06 -0.17 0.15 0.14 -0.13 0.05 0.06 8 1 0.29 -0.09 -0.10 0.09 -0.03 -0.12 -0.46 0.07 -0.08 9 6 -0.05 -0.02 0.17 0.09 0.14 -0.06 -0.04 -0.01 -0.05 10 1 -0.15 0.04 0.13 0.27 0.25 -0.33 -0.38 0.00 0.12 11 6 0.04 -0.01 -0.09 -0.04 -0.06 0.02 0.02 0.03 0.03 12 1 -0.25 0.12 -0.02 0.23 -0.01 0.16 0.01 -0.03 -0.05 13 1 0.24 -0.06 0.24 -0.04 0.17 -0.09 -0.04 -0.05 -0.02 14 1 -0.27 0.02 0.01 -0.07 0.10 -0.21 0.13 -0.05 0.10 15 6 0.01 -0.02 0.03 -0.01 -0.08 -0.01 -0.09 0.01 0.04 16 1 -0.01 0.01 0.09 -0.02 0.19 -0.02 0.03 -0.01 -0.27 17 1 0.01 -0.02 0.08 0.00 -0.05 0.32 0.21 -0.09 0.04 18 1 0.02 0.03 -0.01 0.07 0.16 -0.15 0.15 -0.01 0.27 19 8 -0.01 -0.02 0.00 0.00 -0.03 -0.02 0.01 -0.07 -0.04 20 8 0.00 0.02 0.01 -0.01 0.02 0.02 -0.03 0.07 0.06 21 8 0.00 0.09 -0.04 -0.03 -0.07 0.03 0.02 -0.02 0.00 22 1 0.01 -0.46 0.25 -0.02 -0.14 0.09 0.01 0.28 -0.16 31 32 33 A A A Frequencies -- 1250.2118 1275.2737 1287.0965 Red. masses -- 1.6019 2.5647 5.1522 Frc consts -- 1.4752 2.4575 5.0288 IR Inten -- 23.8356 31.6061 20.0188 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.06 -0.17 0.03 0.25 -0.03 0.12 -0.03 2 6 0.01 -0.04 -0.03 -0.07 0.01 -0.09 -0.03 -0.05 0.03 3 1 0.13 -0.02 -0.03 0.32 -0.07 -0.12 -0.04 0.12 0.09 4 1 0.14 -0.07 -0.08 0.20 -0.05 0.20 0.09 -0.07 -0.12 5 6 -0.05 0.13 0.12 0.18 -0.03 0.24 0.05 0.05 -0.11 6 6 -0.02 -0.07 -0.05 -0.08 0.04 -0.06 0.04 -0.07 0.02 7 1 0.47 -0.03 -0.01 -0.08 -0.03 -0.10 -0.36 0.08 0.08 8 1 -0.24 -0.01 -0.10 -0.18 0.01 0.12 0.01 -0.02 -0.19 9 6 -0.01 0.00 0.06 0.02 -0.04 0.02 -0.01 0.05 -0.03 10 1 -0.33 -0.09 0.39 0.36 -0.07 -0.10 -0.46 0.13 0.09 11 6 0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.01 0.01 0.02 12 1 -0.08 0.04 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 13 1 0.06 -0.02 0.06 0.03 0.00 0.01 -0.02 0.02 -0.02 14 1 -0.10 0.01 0.01 -0.08 0.02 -0.05 0.08 -0.02 0.05 15 6 0.01 -0.05 -0.05 -0.07 0.01 -0.06 -0.01 -0.01 0.03 16 1 -0.03 0.17 0.02 0.03 0.13 -0.36 -0.01 -0.03 0.05 17 1 -0.06 -0.01 0.14 0.14 -0.06 -0.08 0.05 -0.02 0.09 18 1 0.03 0.13 -0.18 0.12 0.13 0.00 0.03 -0.04 0.10 19 8 0.02 0.00 -0.02 -0.04 0.05 0.04 -0.16 0.21 0.25 20 8 0.00 -0.01 0.00 0.03 -0.05 -0.05 0.14 -0.20 -0.23 21 8 0.02 0.00 -0.01 -0.02 0.03 -0.01 0.02 -0.04 0.01 22 1 0.02 0.39 -0.22 -0.01 -0.33 0.19 0.02 0.38 -0.22 34 35 36 A A A Frequencies -- 1336.7364 1361.6304 1405.2683 Red. masses -- 1.3499 1.4004 1.2440 Frc consts -- 1.4212 1.5297 1.4473 IR Inten -- 7.6909 6.8701 1.7995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.10 0.08 -0.02 0.08 0.01 0.00 -0.05 0.01 2 6 -0.01 0.03 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.01 3 1 0.03 -0.05 -0.04 -0.06 0.08 0.05 0.00 -0.03 -0.02 4 1 0.04 0.01 0.10 -0.07 0.01 0.01 0.03 0.00 0.00 5 6 0.03 -0.07 0.07 0.07 -0.01 -0.09 -0.02 0.00 0.03 6 6 -0.05 -0.02 -0.03 -0.09 0.03 0.03 0.05 -0.02 0.00 7 1 -0.32 0.05 0.00 0.52 -0.11 -0.03 -0.39 0.06 0.03 8 1 0.69 -0.14 -0.09 0.24 -0.02 -0.04 -0.04 0.01 -0.04 9 6 -0.02 0.08 0.03 -0.08 0.04 0.01 0.00 0.05 -0.08 10 1 -0.18 0.16 0.00 0.55 -0.28 0.21 0.07 -0.38 0.57 11 6 0.02 -0.01 -0.01 0.00 -0.04 -0.04 -0.07 -0.02 -0.04 12 1 -0.04 0.07 0.07 0.06 0.09 0.14 0.29 0.04 0.17 13 1 0.06 0.06 0.03 0.15 0.03 0.14 0.18 0.08 0.24 14 1 -0.02 -0.02 0.03 -0.07 -0.04 0.01 0.22 -0.14 0.03 15 6 -0.01 0.02 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 16 1 0.02 -0.03 -0.09 -0.03 -0.06 0.06 0.03 0.08 -0.07 17 1 0.03 0.00 -0.09 0.10 -0.02 0.12 -0.09 0.02 -0.09 18 1 -0.03 0.01 -0.03 0.08 -0.06 0.16 -0.05 0.02 -0.08 19 8 0.01 -0.01 -0.03 -0.02 0.00 0.02 0.00 0.00 -0.01 20 8 -0.01 0.02 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.02 -0.05 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 22 1 0.02 0.40 -0.24 0.00 0.14 -0.08 -0.01 -0.10 0.06 37 38 39 A A A Frequencies -- 1414.3324 1420.1674 1429.6376 Red. masses -- 1.3284 1.3131 1.2563 Frc consts -- 1.5656 1.5604 1.5128 IR Inten -- 16.8927 26.1834 13.7519 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.21 -0.30 -0.02 0.05 0.05 0.09 -0.29 -0.22 2 6 -0.07 0.05 0.07 0.01 -0.01 -0.01 -0.07 0.06 0.05 3 1 0.24 -0.30 -0.08 -0.03 0.07 0.02 0.22 -0.26 -0.08 4 1 0.29 -0.03 -0.32 -0.06 0.01 0.07 0.35 -0.04 -0.22 5 6 0.02 0.00 -0.06 0.00 0.01 0.01 0.02 -0.01 0.00 6 6 -0.02 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.01 7 1 0.16 -0.07 -0.03 0.12 -0.02 -0.02 -0.01 0.09 0.05 8 1 0.00 0.02 -0.04 -0.02 0.00 0.03 0.05 -0.04 0.09 9 6 0.00 -0.01 0.02 0.05 -0.04 0.06 0.03 0.00 -0.03 10 1 0.04 0.07 -0.13 -0.15 0.25 -0.32 -0.12 -0.05 0.13 11 6 -0.02 0.01 -0.02 -0.10 0.05 -0.08 -0.01 0.00 0.02 12 1 0.11 0.03 0.05 0.45 0.09 0.17 0.00 -0.06 -0.06 13 1 0.04 -0.05 0.09 0.16 -0.13 0.36 -0.01 0.02 0.00 14 1 0.06 -0.08 0.08 0.31 -0.31 0.29 0.04 0.05 -0.07 15 6 -0.01 -0.03 0.10 0.00 0.01 -0.04 -0.01 0.04 -0.09 16 1 0.09 0.09 -0.24 -0.04 -0.07 0.11 -0.10 -0.22 0.24 17 1 0.03 -0.07 -0.40 0.04 0.01 0.16 0.10 0.04 0.43 18 1 -0.03 0.29 -0.24 0.03 -0.09 0.09 0.04 -0.28 0.26 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 22 1 0.00 0.03 -0.02 0.00 0.01 -0.02 0.00 -0.09 0.05 40 41 42 A A A Frequencies -- 1444.8397 1463.0537 1485.0771 Red. masses -- 1.4912 1.0859 1.0702 Frc consts -- 1.8341 1.3696 1.3906 IR Inten -- 10.1388 4.2396 2.1429 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.08 -0.04 -0.03 0.10 0.08 -0.05 0.19 0.13 2 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.03 0.00 0.01 3 1 0.06 -0.10 -0.04 -0.08 -0.09 -0.02 -0.11 -0.29 -0.09 4 1 0.11 -0.02 -0.08 -0.09 0.02 -0.12 -0.19 0.04 -0.31 5 6 -0.03 0.01 0.03 0.00 0.00 -0.01 -0.02 0.01 0.04 6 6 0.13 -0.01 -0.01 0.00 -0.03 -0.07 0.02 0.00 0.01 7 1 -0.32 0.04 0.00 0.12 0.58 0.30 -0.12 -0.16 -0.09 8 1 -0.36 0.07 0.04 0.00 -0.18 0.63 -0.03 0.06 -0.19 9 6 -0.13 0.02 0.05 -0.02 0.00 0.00 0.00 0.01 -0.01 10 1 0.47 0.04 -0.29 0.04 -0.02 0.00 0.00 -0.02 0.03 11 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.05 0.22 0.23 -0.02 0.01 0.01 -0.02 0.05 0.05 13 1 -0.01 -0.01 -0.09 0.04 0.05 0.03 -0.01 0.03 -0.04 14 1 -0.16 -0.14 0.25 0.06 -0.01 -0.01 -0.02 -0.02 0.04 15 6 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.04 0.02 -0.02 16 1 -0.02 0.02 0.06 0.01 -0.10 -0.01 -0.09 -0.34 0.23 17 1 -0.09 0.05 0.13 0.14 -0.05 -0.06 0.51 -0.17 -0.04 18 1 -0.02 -0.12 0.06 0.00 0.11 -0.08 0.17 0.30 -0.10 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.26 -0.16 0.00 0.04 -0.02 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1493.1999 1500.6517 1501.4192 Red. masses -- 1.0450 1.0590 1.0455 Frc consts -- 1.3728 1.4050 1.3886 IR Inten -- 1.0081 5.3782 6.9144 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.26 -0.39 -0.04 0.45 -0.02 0.00 -0.03 0.00 2 6 -0.02 -0.03 0.01 0.01 -0.01 0.04 0.00 0.00 0.00 3 1 0.43 0.19 0.06 0.10 -0.37 -0.11 -0.01 0.02 0.01 4 1 -0.20 0.02 0.16 -0.38 0.08 -0.43 0.03 -0.01 0.03 5 6 -0.01 0.00 0.01 0.04 -0.02 0.02 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 -0.03 0.00 0.00 -0.02 -0.03 -0.02 0.05 -0.05 -0.03 8 1 -0.01 0.00 -0.01 0.05 0.00 -0.03 -0.05 0.02 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 10 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.05 0.04 -0.09 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 12 1 -0.05 0.05 0.04 -0.01 -0.03 -0.04 -0.42 0.20 0.14 13 1 0.01 0.07 -0.03 0.03 0.02 0.04 0.19 0.66 -0.05 14 1 0.02 -0.03 0.02 0.05 0.02 -0.05 0.48 -0.11 -0.10 15 6 0.01 0.03 0.02 0.02 0.00 -0.01 0.00 -0.01 0.00 16 1 0.10 -0.40 -0.23 0.04 0.23 -0.13 -0.02 0.07 0.05 17 1 0.17 -0.02 0.19 -0.33 0.12 0.07 -0.02 0.00 -0.03 18 1 -0.34 -0.07 -0.23 -0.08 -0.23 0.12 0.07 0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 46 47 48 A A A Frequencies -- 1504.4976 1520.0308 3042.3534 Red. masses -- 1.1204 1.0588 1.0356 Frc consts -- 1.4942 1.4413 5.6477 IR Inten -- 3.1234 10.4343 18.7340 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 -0.02 0.09 0.19 -0.37 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 3 1 0.03 0.02 0.00 0.40 0.15 0.04 0.00 0.00 0.00 4 1 0.01 0.00 0.03 -0.17 0.02 0.15 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 6 6 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 7 1 -0.09 -0.03 -0.03 -0.07 0.06 0.03 0.00 0.04 -0.07 8 1 -0.08 0.03 -0.04 0.04 -0.02 0.06 -0.02 -0.10 -0.02 9 6 -0.06 0.01 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.19 0.04 -0.12 -0.01 -0.01 0.01 0.01 0.04 0.02 11 6 -0.03 0.01 0.03 0.00 0.00 0.00 -0.04 0.01 -0.03 12 1 0.05 -0.38 -0.42 0.03 0.00 0.00 -0.12 -0.40 0.33 13 1 0.24 -0.03 0.40 -0.02 -0.04 -0.01 0.47 -0.16 -0.34 14 1 0.26 0.24 -0.46 -0.04 0.00 0.02 0.14 0.47 0.31 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 16 1 -0.01 -0.06 0.03 -0.15 0.28 0.36 0.00 0.00 0.00 17 1 0.07 -0.02 0.00 0.02 -0.04 -0.24 0.00 0.00 0.00 18 1 0.01 0.04 -0.03 0.43 0.18 0.22 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.15 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3049.0531 3057.3606 3059.8786 Red. masses -- 1.0738 1.0561 1.0492 Frc consts -- 5.8818 5.8163 5.7879 IR Inten -- 3.8313 8.2929 25.4140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 -0.02 0.35 0.05 0.13 -0.39 -0.06 -0.15 2 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.02 -0.01 -0.02 3 1 0.01 -0.03 0.07 -0.03 0.14 -0.39 0.03 -0.15 0.42 4 1 0.02 0.07 0.00 -0.08 -0.36 0.01 0.08 0.37 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.03 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 7 1 0.01 0.17 -0.27 -0.01 -0.19 0.32 -0.01 -0.19 0.32 8 1 -0.10 -0.52 -0.12 0.06 0.35 0.08 0.07 0.39 0.09 9 6 -0.02 -0.05 -0.03 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 10 1 0.20 0.61 0.38 0.14 0.42 0.26 0.09 0.28 0.17 11 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.02 -0.01 -0.01 -0.03 0.03 -0.01 -0.03 0.03 13 1 -0.02 0.01 0.01 0.06 -0.02 -0.05 0.06 -0.02 -0.04 14 1 -0.04 -0.13 -0.09 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.16 0.01 0.05 17 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.12 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3068.6975 3104.2127 3117.5862 Red. masses -- 1.0395 1.1023 1.1022 Frc consts -- 5.7673 6.2585 6.3116 IR Inten -- 15.1335 7.3966 29.3601 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.04 -0.11 0.00 0.01 -0.04 0.00 0.00 0.01 4 1 -0.02 -0.08 0.00 0.01 0.06 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 0.04 -0.07 -0.02 -0.38 0.66 0.00 0.03 -0.06 8 1 -0.02 -0.10 -0.02 -0.11 -0.57 -0.14 0.01 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 10 1 -0.01 -0.04 -0.03 -0.03 -0.09 -0.05 -0.03 -0.08 -0.05 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 0.03 0.07 12 1 0.00 0.01 -0.01 0.03 0.09 -0.08 0.06 0.26 -0.20 13 1 -0.01 0.00 0.01 0.05 -0.02 -0.03 0.62 -0.21 -0.43 14 1 0.00 0.00 0.00 0.02 0.06 0.04 -0.14 -0.41 -0.26 15 6 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.69 0.04 0.22 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 -0.49 0.03 0.01 0.02 0.00 0.00 0.00 0.00 18 1 -0.23 0.22 0.22 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3127.9821 3138.1809 3142.6593 Red. masses -- 1.1024 1.1030 1.1025 Frc consts -- 6.3548 6.4001 6.4151 IR Inten -- 24.4536 18.5171 1.9370 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.55 0.09 0.19 0.39 0.05 0.15 2 6 0.00 0.00 0.00 -0.04 0.03 -0.07 -0.04 -0.06 0.00 3 1 0.00 -0.01 0.02 0.03 -0.25 0.71 -0.02 0.05 -0.17 4 1 -0.01 -0.02 0.00 -0.06 -0.24 -0.01 0.13 0.64 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.05 -0.09 0.00 -0.02 0.04 0.00 0.01 -0.02 8 1 0.01 0.08 0.02 0.00 -0.03 -0.01 0.01 0.03 0.01 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.57 -0.48 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.05 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.49 0.34 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.03 0.00 16 1 -0.01 0.00 0.00 -0.04 0.00 -0.01 -0.35 -0.01 -0.11 17 1 0.00 -0.01 0.00 -0.02 -0.06 0.01 -0.14 -0.44 0.03 18 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 0.06 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3147.7537 3175.8616 3902.7177 Red. masses -- 1.1015 1.1000 1.0664 Frc consts -- 6.4302 6.5367 9.5699 IR Inten -- 29.4189 6.5279 30.6528 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.04 0.13 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.46 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.04 0.01 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 -0.04 0.00 0.05 -0.07 -0.04 0.00 0.00 0.00 16 1 0.47 0.02 0.15 -0.20 -0.02 -0.07 0.00 0.00 0.00 17 1 0.18 0.57 -0.04 0.13 0.34 -0.03 0.00 0.00 0.00 18 1 0.07 -0.09 -0.08 -0.52 0.51 0.54 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 0.32 0.62 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 809.818231648.473031768.67173 X 0.99810 -0.06055 0.01157 Y 0.06068 0.99809 -0.01179 Z -0.01083 0.01247 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10695 0.05254 0.04897 Rotational constants (GHZ): 2.22858 1.09480 1.02039 Zero-point vibrational energy 499081.7 (Joules/Mol) 119.28340 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.99 131.75 169.52 262.89 324.44 (Kelvin) 356.27 370.97 385.94 406.84 460.44 499.57 511.14 570.03 652.54 671.73 763.72 828.13 1099.00 1191.18 1264.91 1283.78 1374.87 1381.36 1441.75 1489.59 1552.88 1601.54 1628.67 1690.98 1790.30 1798.77 1834.83 1851.84 1923.26 1959.08 2021.87 2034.91 2043.30 2056.93 2078.80 2105.01 2136.69 2148.38 2159.10 2160.20 2164.63 2186.98 4377.26 4386.90 4398.85 4402.48 4415.17 4466.26 4485.51 4500.46 4515.14 4521.58 4528.91 4569.35 5615.13 Zero-point correction= 0.190090 (Hartree/Particle) Thermal correction to Energy= 0.201201 Thermal correction to Enthalpy= 0.202145 Thermal correction to Gibbs Free Energy= 0.153073 Sum of electronic and zero-point Energies= -461.858909 Sum of electronic and thermal Energies= -461.847798 Sum of electronic and thermal Enthalpies= -461.846854 Sum of electronic and thermal Free Energies= -461.895926 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.256 40.565 103.280 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.247 Vibrational 124.478 34.604 32.086 Vibration 1 0.594 1.983 5.661 Vibration 2 0.602 1.955 3.626 Vibration 3 0.608 1.935 3.136 Vibration 4 0.630 1.863 2.300 Vibration 5 0.650 1.802 1.914 Vibration 6 0.661 1.767 1.747 Vibration 7 0.667 1.750 1.676 Vibration 8 0.673 1.732 1.608 Vibration 9 0.682 1.706 1.517 Vibration 10 0.706 1.635 1.310 Vibration 11 0.725 1.581 1.179 Vibration 12 0.731 1.564 1.143 Vibration 13 0.763 1.478 0.977 Vibration 14 0.812 1.353 0.785 Vibration 15 0.824 1.324 0.746 Vibration 16 0.886 1.182 0.585 Vibration 17 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.390178D-70 -70.408737 -162.122108 Total V=0 0.106291D+18 17.026495 39.204953 Vib (Bot) 0.587722D-84 -84.230828 -193.948649 Vib (Bot) 1 0.633784D+01 0.801942 1.846539 Vib (Bot) 2 0.224466D+01 0.351150 0.808552 Vib (Bot) 3 0.173530D+01 0.239376 0.551183 Vib (Bot) 4 0.109820D+01 0.040681 0.093671 Vib (Bot) 5 0.875135D+00 -0.057925 -0.133377 Vib (Bot) 6 0.789064D+00 -0.102888 -0.236908 Vib (Bot) 7 0.754118D+00 -0.122561 -0.282206 Vib (Bot) 8 0.721128D+00 -0.141988 -0.326939 Vib (Bot) 9 0.678930D+00 -0.168175 -0.387237 Vib (Bot) 10 0.587392D+00 -0.231072 -0.532062 Vib (Bot) 11 0.532315D+00 -0.273831 -0.630519 Vib (Bot) 12 0.517555D+00 -0.286044 -0.658640 Vib (Bot) 13 0.451123D+00 -0.345705 -0.796016 Vib (Bot) 14 0.377023D+00 -0.423632 -0.975448 Vib (Bot) 15 0.362234D+00 -0.441011 -1.015465 Vib (Bot) 16 0.301061D+00 -0.521345 -1.200442 Vib (Bot) 17 0.265918D+00 -0.575253 -1.324569 Vib (V=0) 0.160105D+04 3.204404 7.378413 Vib (V=0) 1 0.685754D+01 0.836168 1.925348 Vib (V=0) 2 0.279967D+01 0.447107 1.029502 Vib (V=0) 3 0.230590D+01 0.362841 0.835472 Vib (V=0) 4 0.170666D+01 0.232148 0.534541 Vib (V=0) 5 0.150790D+01 0.178372 0.410718 Vib (V=0) 6 0.143414D+01 0.156592 0.360567 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.137751D+01 0.139095 0.320278 Vib (V=0) 9 0.134318D+01 0.128133 0.295037 Vib (V=0) 10 0.127138D+01 0.104276 0.240104 Vib (V=0) 11 0.123031D+01 0.090016 0.207270 Vib (V=0) 12 0.121963D+01 0.086227 0.198545 Vib (V=0) 13 0.117343D+01 0.069458 0.159933 Vib (V=0) 14 0.112622D+01 0.051622 0.118863 Vib (V=0) 15 0.111742D+01 0.048218 0.111027 Vib (V=0) 16 0.108364D+01 0.034886 0.080327 Vib (V=0) 17 0.106631D+01 0.027885 0.064208 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.550053D+06 5.740405 13.217770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000573 0.000001251 -0.000000200 2 6 -0.000001444 0.000002860 -0.000002776 3 1 0.000000721 0.000001168 -0.000000232 4 1 0.000001027 0.000000487 -0.000001592 5 6 -0.000002451 -0.000011945 0.000004768 6 6 0.000001349 0.000002862 -0.000000697 7 1 0.000000585 0.000001951 0.000000072 8 1 0.000001342 0.000000569 -0.000001300 9 6 -0.000000382 -0.000000477 0.000001282 10 1 -0.000001226 -0.000001880 0.000000834 11 6 0.000000449 -0.000000968 0.000000355 12 1 -0.000000065 0.000000929 0.000000967 13 1 0.000000365 -0.000000713 0.000000585 14 1 0.000000313 0.000000796 -0.000000626 15 6 0.000000388 0.000000620 -0.000001544 16 1 -0.000001464 -0.000001219 -0.000000894 17 1 -0.000001362 -0.000000267 -0.000001267 18 1 0.000009880 -0.000000280 0.000002809 19 8 0.000001092 0.000007968 0.000000443 20 8 -0.000000003 0.000000917 0.000001756 21 8 -0.000009657 -0.000002270 -0.000002142 22 1 0.000001116 -0.000002358 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011945 RMS 0.000002817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025173 RMS 0.000004179 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00082 0.00237 0.00254 0.00301 0.00326 Eigenvalues --- 0.00354 0.00661 0.03344 0.03743 0.03937 Eigenvalues --- 0.04166 0.04343 0.04445 0.04490 0.04528 Eigenvalues --- 0.04571 0.04655 0.05887 0.06536 0.07190 Eigenvalues --- 0.07707 0.08019 0.10981 0.12343 0.12349 Eigenvalues --- 0.12726 0.13328 0.13430 0.14265 0.14320 Eigenvalues --- 0.14641 0.15238 0.15884 0.17981 0.18540 Eigenvalues --- 0.19292 0.20458 0.21139 0.24507 0.27836 Eigenvalues --- 0.29161 0.29739 0.31708 0.32544 0.33109 Eigenvalues --- 0.33516 0.33765 0.33956 0.34057 0.34183 Eigenvalues --- 0.34271 0.34389 0.34476 0.34800 0.34864 Eigenvalues --- 0.35419 0.37417 0.40228 0.53072 0.54812 Angle between quadratic step and forces= 80.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061902 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 0.00000 0.00000 0.00000 0.00000 2.05820 R2 2.05957 0.00000 0.00000 0.00000 0.00000 2.05956 R3 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R4 2.87274 0.00000 0.00000 -0.00001 -0.00001 2.87273 R5 2.89539 0.00001 0.00000 -0.00001 -0.00001 2.89538 R6 2.86311 0.00000 0.00000 0.00000 0.00000 2.86311 R7 2.80516 0.00001 0.00000 0.00006 0.00006 2.80521 R8 2.06265 0.00000 0.00000 0.00000 0.00000 2.06264 R9 2.06524 0.00000 0.00000 0.00000 0.00000 2.06524 R10 2.87788 0.00000 0.00000 0.00001 0.00001 2.87789 R11 2.06608 0.00000 0.00000 -0.00001 -0.00001 2.06607 R12 2.87450 0.00000 0.00000 0.00000 0.00000 2.87449 R13 2.69439 0.00000 0.00000 0.00001 0.00001 2.69440 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06209 0.00000 0.00000 0.00000 0.00000 2.06208 R16 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R17 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 R18 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05670 R19 2.05114 0.00000 0.00000 0.00001 0.00001 2.05116 R20 2.45228 0.00000 0.00000 -0.00001 -0.00001 2.45227 R21 1.80879 0.00000 0.00000 0.00000 0.00000 1.80879 A1 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A2 1.89403 0.00000 0.00000 -0.00001 -0.00001 1.89402 A3 1.92952 0.00000 0.00000 -0.00001 -0.00001 1.92951 A4 1.89384 0.00000 0.00000 0.00000 0.00000 1.89384 A5 1.93796 0.00000 0.00000 0.00002 0.00002 1.93798 A6 1.91104 0.00000 0.00000 -0.00001 -0.00001 1.91103 A7 1.91716 -0.00001 0.00000 0.00000 0.00000 1.91716 A8 1.94858 0.00000 0.00000 0.00001 0.00001 1.94859 A9 1.78103 0.00000 0.00000 -0.00002 -0.00002 1.78101 A10 2.01121 0.00001 0.00000 0.00007 0.00007 2.01128 A11 1.88283 0.00000 0.00000 0.00005 0.00005 1.88289 A12 1.90768 -0.00001 0.00000 -0.00011 -0.00011 1.90757 A13 1.86840 -0.00001 0.00000 -0.00003 -0.00003 1.86837 A14 1.88279 -0.00001 0.00000 -0.00002 -0.00002 1.88277 A15 2.06498 0.00003 0.00000 0.00009 0.00009 2.06508 A16 1.86445 0.00000 0.00000 -0.00002 -0.00002 1.86443 A17 1.90397 -0.00001 0.00000 0.00001 0.00001 1.90399 A18 1.87020 -0.00001 0.00000 -0.00004 -0.00004 1.87015 A19 1.90849 0.00000 0.00000 0.00001 0.00001 1.90850 A20 1.93819 0.00000 0.00000 -0.00002 -0.00002 1.93817 A21 1.86480 0.00001 0.00000 0.00000 0.00000 1.86480 A22 1.90701 0.00000 0.00000 0.00001 0.00001 1.90701 A23 1.91224 0.00000 0.00000 0.00002 0.00002 1.91226 A24 1.93261 -0.00001 0.00000 -0.00002 -0.00002 1.93259 A25 1.93322 0.00000 0.00000 0.00000 0.00000 1.93322 A26 1.93081 0.00000 0.00000 0.00000 0.00000 1.93081 A27 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A28 1.88247 0.00000 0.00000 0.00001 0.00001 1.88247 A29 1.89951 0.00000 0.00000 0.00000 0.00000 1.89951 A30 1.88906 0.00000 0.00000 0.00000 0.00000 1.88905 A31 1.91876 0.00000 0.00000 -0.00001 -0.00001 1.91874 A32 1.90566 0.00000 0.00000 0.00006 0.00006 1.90572 A33 1.94536 0.00001 0.00000 -0.00003 -0.00003 1.94532 A34 1.90541 0.00000 0.00000 0.00003 0.00003 1.90544 A35 1.90441 0.00000 0.00000 -0.00007 -0.00007 1.90434 A36 1.88358 0.00000 0.00000 0.00003 0.00003 1.88361 A37 1.99869 0.00000 0.00000 -0.00003 -0.00003 1.99866 A38 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 D1 3.02718 0.00000 0.00000 -0.00039 -0.00039 3.02680 D2 -1.00256 0.00000 0.00000 -0.00029 -0.00029 -1.00286 D3 1.03311 0.00000 0.00000 -0.00043 -0.00043 1.03268 D4 0.92075 0.00000 0.00000 -0.00040 -0.00040 0.92035 D5 -3.10900 0.00000 0.00000 -0.00031 -0.00031 -3.10931 D6 -1.07332 0.00000 0.00000 -0.00045 -0.00045 -1.07377 D7 -1.17014 0.00000 0.00000 -0.00041 -0.00041 -1.17055 D8 1.08330 0.00000 0.00000 -0.00032 -0.00032 1.08298 D9 3.11898 0.00000 0.00000 -0.00046 -0.00046 3.11852 D10 -1.13244 0.00000 0.00000 -0.00063 -0.00063 -1.13307 D11 0.86855 0.00000 0.00000 -0.00068 -0.00068 0.86787 D12 2.99300 0.00000 0.00000 -0.00069 -0.00069 2.99231 D13 2.93192 0.00000 0.00000 -0.00069 -0.00069 2.93123 D14 -1.35028 0.00000 0.00000 -0.00074 -0.00074 -1.35102 D15 0.77417 0.00000 0.00000 -0.00075 -0.00075 0.77342 D16 0.79545 0.00000 0.00000 -0.00063 -0.00063 0.79482 D17 2.79643 0.00000 0.00000 -0.00068 -0.00068 2.79575 D18 -1.36230 0.00000 0.00000 -0.00069 -0.00069 -1.36299 D19 0.90550 0.00000 0.00000 -0.00062 -0.00062 0.90488 D20 -1.18439 0.00000 0.00000 -0.00068 -0.00068 -1.18508 D21 3.01949 0.00000 0.00000 -0.00074 -0.00074 3.01875 D22 3.10834 0.00000 0.00000 -0.00056 -0.00056 3.10778 D23 1.01845 0.00000 0.00000 -0.00063 -0.00063 1.01783 D24 -1.06085 -0.00001 0.00000 -0.00068 -0.00068 -1.06153 D25 -1.05173 0.00000 0.00000 -0.00053 -0.00053 -1.05226 D26 3.14156 0.00000 0.00000 -0.00060 -0.00060 3.14097 D27 1.06226 0.00000 0.00000 -0.00065 -0.00065 1.06161 D28 -2.93302 0.00000 0.00000 -0.00090 -0.00090 -2.93392 D29 1.33092 0.00001 0.00000 -0.00091 -0.00091 1.33000 D30 -0.86797 -0.00001 0.00000 -0.00096 -0.00096 -0.86893 D31 0.69077 0.00000 0.00000 -0.00017 -0.00017 0.69060 D32 2.79652 0.00000 0.00000 -0.00017 -0.00017 2.79636 D33 -1.37740 -0.00001 0.00000 -0.00020 -0.00020 -1.37760 D34 -1.44919 0.00000 0.00000 -0.00021 -0.00021 -1.44940 D35 0.65657 0.00000 0.00000 -0.00021 -0.00021 0.65636 D36 2.76582 -0.00001 0.00000 -0.00024 -0.00024 2.76558 D37 2.82160 0.00000 0.00000 -0.00017 -0.00017 2.82143 D38 -1.35582 0.00000 0.00000 -0.00017 -0.00017 -1.35599 D39 0.75343 0.00000 0.00000 -0.00020 -0.00020 0.75323 D40 -1.12560 0.00000 0.00000 -0.00005 -0.00005 -1.12565 D41 3.07109 0.00000 0.00000 -0.00006 -0.00006 3.07103 D42 0.98007 0.00000 0.00000 -0.00005 -0.00005 0.98002 D43 0.98103 0.00000 0.00000 -0.00004 -0.00004 0.98099 D44 -1.10547 0.00000 0.00000 -0.00005 -0.00005 -1.10552 D45 3.08670 0.00000 0.00000 -0.00004 -0.00004 3.08666 D46 3.08879 0.00000 0.00000 -0.00002 -0.00002 3.08877 D47 1.00229 0.00000 0.00000 -0.00003 -0.00003 1.00226 D48 -1.08872 0.00000 0.00000 -0.00002 -0.00002 -1.08874 D49 3.05293 0.00000 0.00000 -0.00023 -0.00023 3.05270 D50 0.98721 0.00000 0.00000 -0.00026 -0.00026 0.98695 D51 -1.11744 0.00000 0.00000 -0.00027 -0.00027 -1.11771 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 11:35:37 2018.