Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9391950/Gau-79246.inp" -scrdir="/scratch/9391950/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 79251. 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 27-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-mha-r19-avtz.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; ---- M019 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.9975 -0.30687 1.83448 6 2.14186 0.46425 1.07268 1 2.13887 1.44529 1.56281 1 3.1216 0.31163 0.60752 6 1.03662 0.39029 0.01197 6 -0.34932 0.61923 0.66123 1 -0.40844 1.66454 0.99242 1 -0.42841 -0.00545 1.55901 6 -1.54726 0.31418 -0.2522 1 -1.56528 0.97634 -1.13478 6 -2.89724 0.54214 0.49641 1 -2.94576 1.59013 0.81046 1 -2.95663 -0.10098 1.37965 1 -3.74023 0.32443 -0.16428 6 1.31597 1.36646 -1.13916 1 1.31673 2.39596 -0.76362 1 0.56678 1.28359 -1.93249 1 2.29697 1.15917 -1.5782 8 1.07581 -0.89007 -0.66261 8 0.83134 -1.96256 0.28803 1 -0.12349 -2.10457 0.11023 8 -1.5914 -0.99893 -0.67403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(2,3) 1.0967 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5337 estimate D2E/DX2 ! ! R5 R(5,6) 1.5475 estimate D2E/DX2 ! ! R6 R(5,15) 1.5349 estimate D2E/DX2 ! ! R7 R(5,19) 1.4477 estimate D2E/DX2 ! ! R8 R(6,7) 1.0981 estimate D2E/DX2 ! ! R9 R(6,8) 1.0966 estimate D2E/DX2 ! ! R10 R(6,9) 1.537 estimate D2E/DX2 ! ! R11 R(9,10) 1.1035 estimate D2E/DX2 ! ! R12 R(9,11) 1.5604 estimate D2E/DX2 ! ! R13 R(9,22) 1.3799 estimate D2E/DX2 ! ! R14 R(11,12) 1.0951 estimate D2E/DX2 ! ! R15 R(11,13) 1.0942 estimate D2E/DX2 ! ! R16 R(11,14) 1.0929 estimate D2E/DX2 ! ! R17 R(15,16) 1.0959 estimate D2E/DX2 ! ! R18 R(15,17) 1.0943 estimate D2E/DX2 ! ! R19 R(15,18) 1.0946 estimate D2E/DX2 ! ! R20 R(19,20) 1.4539 estimate D2E/DX2 ! ! R21 R(20,21) 0.9816 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6088 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4026 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6506 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4762 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.5049 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1327 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3717 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.907 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.2071 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5533 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.5225 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.0095 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3956 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.8928 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.7915 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9459 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.0388 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4981 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.65 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.1111 estimate D2E/DX2 ! ! A21 A(6,9,22) 113.2947 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3743 estimate D2E/DX2 ! ! A23 A(10,9,22) 109.0259 estimate D2E/DX2 ! ! A24 A(11,9,22) 104.952 estimate D2E/DX2 ! ! A25 A(9,11,12) 108.4041 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.3866 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.3756 estimate D2E/DX2 ! ! A28 A(12,11,13) 109.1826 estimate D2E/DX2 ! ! A29 A(12,11,14) 109.2579 estimate D2E/DX2 ! ! A30 A(13,11,14) 109.209 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.9127 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7728 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.089 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6661 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.3454 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.9662 estimate D2E/DX2 ! ! A37 A(5,19,20) 110.0705 estimate D2E/DX2 ! ! A38 A(19,20,21) 98.7345 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 60.7264 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -173.8358 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.629 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -59.6071 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 65.8307 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 178.0376 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -179.4396 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -54.0018 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 58.205 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 68.5316 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -47.4748 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -169.3085 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -55.968 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -171.9744 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 66.1919 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -169.2985 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 74.695 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -47.1387 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.5882 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.6652 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.682 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 61.6163 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -59.1302 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -179.1135 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.93 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.3235 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.6598 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 61.986 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -60.2804 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.83 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -62.7117 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 178.7083 estimate D2E/DX2 ! ! D33 D(5,6,9,22) 60.8457 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 59.0991 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -59.4808 estimate D2E/DX2 ! ! D36 D(7,6,9,22) -177.3434 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 175.2403 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 56.6604 estimate D2E/DX2 ! ! D39 D(8,6,9,22) -61.2022 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 60.2269 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -59.3166 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 179.8558 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -61.4845 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 178.9719 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 58.1444 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -176.9618 estimate D2E/DX2 ! ! D47 D(22,9,11,13) 63.4947 estimate D2E/DX2 ! ! D48 D(22,9,11,14) -57.3329 estimate D2E/DX2 ! ! D49 D(5,19,20,21) 98.2933 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.997501 -0.306865 1.834476 2 6 0 2.141856 0.464254 1.072678 3 1 0 2.138868 1.445289 1.562812 4 1 0 3.121601 0.311631 0.607517 5 6 0 1.036622 0.390285 0.011972 6 6 0 -0.349324 0.619231 0.661231 7 1 0 -0.408435 1.664543 0.992422 8 1 0 -0.428408 -0.005454 1.559012 9 6 0 -1.547258 0.314175 -0.252200 10 1 0 -1.565278 0.976344 -1.134778 11 6 0 -2.897244 0.542143 0.496413 12 1 0 -2.945755 1.590126 0.810460 13 1 0 -2.956631 -0.100977 1.379653 14 1 0 -3.740229 0.324425 -0.164275 15 6 0 1.315968 1.366461 -1.139156 16 1 0 1.316727 2.395962 -0.763618 17 1 0 0.566777 1.283590 -1.932494 18 1 0 2.296974 1.159172 -1.578198 19 8 0 1.075808 -0.890068 -0.662607 20 8 0 0.831344 -1.962562 0.288028 21 1 0 -0.123487 -2.104574 0.110232 22 8 0 -1.591395 -0.998933 -0.674028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093526 0.000000 3 H 1.778716 1.096663 0.000000 4 H 1.775265 1.095248 1.778632 0.000000 5 C 2.175047 1.533659 2.175565 2.169792 0.000000 6 C 2.782399 2.529681 2.772421 3.484942 1.547514 7 H 3.222426 2.819773 2.619574 3.799957 2.161760 8 H 2.460033 2.657706 2.948826 3.688963 2.167084 9 C 4.159955 3.922676 4.261597 4.747353 2.598464 10 H 4.812119 4.344875 4.606256 5.044231 2.903168 11 C 5.144877 5.072541 5.226404 6.024282 3.966490 12 H 5.392862 5.217292 5.142023 6.203914 4.235154 13 H 4.979225 5.138900 5.328095 6.140956 4.249466 14 H 6.108607 6.012365 6.229201 6.905110 4.780555 15 C 3.479511 2.527504 2.825599 2.724673 1.534943 16 H 3.810357 2.790039 2.644234 3.079288 2.168580 17 H 4.332041 3.490450 3.835985 3.731419 2.190821 18 H 3.726297 2.744834 3.157975 2.485093 2.169865 19 O 2.724898 2.445784 3.396539 2.691201 1.447721 20 O 2.548089 2.867499 3.866283 3.243348 2.377864 21 H 3.271600 3.557662 4.453063 4.076265 2.753149 22 O 4.433027 4.373678 4.989242 5.056903 3.050737 6 7 8 9 10 6 C 0.000000 7 H 1.098116 0.000000 8 H 1.096584 1.763608 0.000000 9 C 1.537030 2.160902 2.152784 0.000000 10 H 2.198118 2.517317 3.084300 1.103511 0.000000 11 C 2.554409 2.774883 2.743015 1.560402 2.150220 12 H 2.776033 2.544925 3.072986 2.170965 2.463005 13 H 2.798728 3.124150 2.536377 2.195820 3.069014 14 H 3.502372 3.772892 3.747892 2.194757 2.469268 15 C 2.563775 2.757906 3.493581 3.176800 2.907540 16 H 2.821825 2.568041 3.769205 3.577401 3.234042 17 H 2.829845 3.106654 3.852615 2.869198 2.297044 18 H 3.508486 3.765996 4.315802 4.153361 3.891920 19 O 2.462018 3.386464 2.825031 2.915323 3.268298 20 O 2.863374 3.897321 2.651914 3.336634 4.050351 21 H 2.788138 3.881456 2.568705 2.829987 3.622274 22 O 2.438055 3.357165 2.706660 1.379906 2.028470 11 12 13 14 15 11 C 0.000000 12 H 1.095101 0.000000 13 H 1.094186 1.784357 0.000000 14 H 1.092947 1.784179 1.782893 0.000000 15 C 4.594099 4.691835 5.172318 5.253700 0.000000 16 H 4.773036 4.614742 5.393506 5.497571 1.095857 17 H 4.295204 4.467174 5.030084 4.753619 1.094322 18 H 5.627134 5.777336 6.159320 6.256501 1.094577 19 O 4.379463 4.949167 4.588470 4.991747 2.318771 20 O 4.496592 5.211622 4.359575 5.131683 3.654327 21 H 3.853307 4.701736 3.694934 4.365342 3.959935 22 O 2.334543 3.277380 2.624462 2.574609 3.776797 16 17 18 19 20 16 H 0.000000 17 H 1.779345 0.000000 18 H 1.775971 1.770477 0.000000 19 O 3.296398 2.568368 2.555179 0.000000 20 O 4.509799 3.941854 3.921236 1.453861 0.000000 21 H 4.805482 4.016074 4.400167 1.873663 0.981571 22 O 4.471075 3.383985 4.538100 2.669448 2.779172 21 22 21 H 0.000000 22 O 1.998064 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 -1.997501 0.306865 1.834476 2 6 0 -2.141856 -0.464254 1.072678 3 1 0 -2.138868 -1.445289 1.562812 4 1 0 -3.121601 -0.311631 0.607517 5 6 0 -1.036622 -0.390285 0.011972 6 6 0 0.349324 -0.619231 0.661231 7 1 0 0.408435 -1.664543 0.992422 8 1 0 0.428408 0.005454 1.559012 9 6 0 1.547258 -0.314175 -0.252200 10 1 0 1.565278 -0.976344 -1.134778 11 6 0 2.897244 -0.542143 0.496413 12 1 0 2.945755 -1.590126 0.810460 13 1 0 2.956631 0.100977 1.379653 14 1 0 3.740229 -0.324425 -0.164275 15 6 0 -1.315968 -1.366461 -1.139156 16 1 0 -1.316727 -2.395962 -0.763618 17 1 0 -0.566777 -1.283590 -1.932494 18 1 0 -2.296974 -1.159172 -1.578198 19 8 0 -1.075808 0.890068 -0.662607 20 8 0 -0.831344 1.962562 0.288028 21 1 0 0.123487 2.104574 0.110232 22 8 0 1.591395 0.998933 -0.674028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2755207 1.1910454 1.0148918 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 511.9537671575 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 = 511.9390660650 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.016107175 A.U. after 23 cycles NFock= 23 Conv=0.89D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -- -19.30708 -19.30441 -19.29185 -10.35985 -10.35668 Alpha occ. eigenvalues -- -10.30926 -10.29696 -10.28541 -10.27639 -1.20916 Alpha occ. eigenvalues -- -1.14307 -1.00950 -0.89643 -0.86091 -0.80182 Alpha occ. eigenvalues -- -0.79463 -0.69819 -0.65631 -0.60574 -0.59757 Alpha occ. eigenvalues -- -0.56768 -0.55732 -0.54420 -0.52416 -0.52053 Alpha occ. eigenvalues -- -0.49398 -0.48490 -0.47863 -0.47037 -0.46756 Alpha occ. eigenvalues -- -0.45819 -0.44292 -0.42666 -0.40660 -0.38331 Alpha occ. eigenvalues -- -0.36651 -0.35149 Alpha virt. eigenvalues -- 0.02569 0.03393 0.03524 0.04193 0.05065 Alpha virt. eigenvalues -- 0.05329 0.05719 0.06095 0.06464 0.07415 Alpha virt. eigenvalues -- 0.07646 0.07892 0.09450 0.09949 0.10709 Alpha virt. eigenvalues -- 0.10805 0.11244 0.11438 0.11812 0.12010 Alpha virt. eigenvalues -- 0.12878 0.13166 0.13520 0.14149 0.14507 Alpha virt. eigenvalues -- 0.14807 0.14847 0.15166 0.15808 0.16315 Alpha virt. eigenvalues -- 0.16784 0.17152 0.17795 0.18444 0.19066 Alpha virt. eigenvalues -- 0.19437 0.19640 0.20946 0.21409 0.21926 Alpha virt. eigenvalues -- 0.22239 0.22882 0.23407 0.23559 0.24164 Alpha virt. eigenvalues -- 0.24260 0.24361 0.25223 0.25525 0.26284 Alpha virt. eigenvalues -- 0.26623 0.27364 0.27822 0.28199 0.28545 Alpha virt. eigenvalues -- 0.29092 0.29806 0.30357 0.30900 0.31027 Alpha virt. eigenvalues -- 0.31568 0.32014 0.32810 0.33433 0.33717 Alpha virt. eigenvalues -- 0.34063 0.34552 0.34910 0.35075 0.35666 Alpha virt. eigenvalues -- 0.36412 0.36571 0.36952 0.37507 0.37891 Alpha virt. eigenvalues -- 0.38387 0.38794 0.39051 0.39488 0.39799 Alpha virt. eigenvalues -- 0.40046 0.40416 0.40860 0.41477 0.42423 Alpha virt. eigenvalues -- 0.42610 0.42766 0.43841 0.43911 0.44281 Alpha virt. eigenvalues -- 0.44501 0.45014 0.45163 0.46132 0.46390 Alpha virt. eigenvalues -- 0.46927 0.47486 0.47696 0.48222 0.49099 Alpha virt. eigenvalues -- 0.49308 0.49656 0.49987 0.50516 0.50901 Alpha virt. eigenvalues -- 0.51038 0.51770 0.52610 0.52866 0.53705 Alpha virt. eigenvalues -- 0.53853 0.54280 0.54772 0.55300 0.56460 Alpha virt. eigenvalues -- 0.56771 0.57038 0.57593 0.57993 0.58562 Alpha virt. eigenvalues -- 0.59401 0.59965 0.60374 0.60968 0.61346 Alpha virt. eigenvalues -- 0.62038 0.62475 0.62969 0.63766 0.64379 Alpha virt. eigenvalues -- 0.65092 0.65711 0.66466 0.66706 0.67498 Alpha virt. eigenvalues -- 0.68396 0.69166 0.69508 0.70512 0.70768 Alpha virt. eigenvalues -- 0.71664 0.71983 0.73275 0.74091 0.74825 Alpha virt. eigenvalues -- 0.75802 0.75858 0.76482 0.77476 0.78149 Alpha virt. eigenvalues -- 0.78636 0.78895 0.79244 0.79828 0.79862 Alpha virt. eigenvalues -- 0.81025 0.81437 0.82188 0.82902 0.83721 Alpha virt. eigenvalues -- 0.84152 0.84374 0.84897 0.85813 0.86981 Alpha virt. eigenvalues -- 0.87815 0.88004 0.88307 0.89068 0.89490 Alpha virt. eigenvalues -- 0.89994 0.90850 0.91909 0.92304 0.92866 Alpha virt. eigenvalues -- 0.93303 0.93594 0.94055 0.94589 0.95596 Alpha virt. eigenvalues -- 0.95896 0.96444 0.96940 0.97982 0.98972 Alpha virt. eigenvalues -- 0.99075 0.99401 0.99863 1.00478 1.01602 Alpha virt. eigenvalues -- 1.02033 1.02472 1.03362 1.03859 1.04748 Alpha virt. eigenvalues -- 1.06033 1.06567 1.06786 1.07378 1.07871 Alpha virt. eigenvalues -- 1.08491 1.09041 1.09258 1.10214 1.11042 Alpha virt. eigenvalues -- 1.11255 1.12214 1.12542 1.13298 1.14018 Alpha virt. eigenvalues -- 1.14409 1.15008 1.15746 1.16285 1.17112 Alpha virt. eigenvalues -- 1.17611 1.18537 1.18743 1.19125 1.19560 Alpha virt. eigenvalues -- 1.20668 1.21163 1.21858 1.23143 1.23586 Alpha virt. eigenvalues -- 1.24125 1.25206 1.25628 1.26876 1.28362 Alpha virt. eigenvalues -- 1.28692 1.29499 1.30293 1.31221 1.31576 Alpha virt. eigenvalues -- 1.32204 1.32787 1.33714 1.34262 1.34573 Alpha virt. eigenvalues -- 1.35185 1.35575 1.36826 1.38091 1.38434 Alpha virt. eigenvalues -- 1.38770 1.40065 1.40393 1.41258 1.42209 Alpha virt. eigenvalues -- 1.42379 1.43099 1.44188 1.44899 1.45881 Alpha virt. eigenvalues -- 1.46475 1.47758 1.47927 1.48088 1.49170 Alpha virt. eigenvalues -- 1.50047 1.51077 1.51777 1.53236 1.53577 Alpha virt. eigenvalues -- 1.54196 1.54577 1.54893 1.55726 1.56318 Alpha virt. eigenvalues -- 1.56736 1.57144 1.58116 1.58473 1.59185 Alpha virt. eigenvalues -- 1.59604 1.60420 1.60536 1.61334 1.62159 Alpha virt. eigenvalues -- 1.62545 1.63481 1.63850 1.65053 1.65715 Alpha virt. eigenvalues -- 1.66055 1.66489 1.66617 1.67074 1.68856 Alpha virt. eigenvalues -- 1.69599 1.69669 1.70372 1.71269 1.71695 Alpha virt. eigenvalues -- 1.72948 1.74621 1.75816 1.76075 1.76987 Alpha virt. eigenvalues -- 1.77390 1.78421 1.78988 1.79666 1.80467 Alpha virt. eigenvalues -- 1.80743 1.80986 1.81607 1.82278 1.83629 Alpha virt. eigenvalues -- 1.85269 1.85738 1.86334 1.86871 1.87446 Alpha virt. eigenvalues -- 1.88809 1.89691 1.91222 1.92624 1.92987 Alpha virt. eigenvalues -- 1.94116 1.94477 1.95474 1.96990 1.97249 Alpha virt. eigenvalues -- 1.98372 1.99165 2.00375 2.00900 2.01520 Alpha virt. eigenvalues -- 2.01764 2.02963 2.03440 2.03940 2.05093 Alpha virt. eigenvalues -- 2.06426 2.07232 2.09122 2.09572 2.10424 Alpha virt. eigenvalues -- 2.10943 2.11545 2.12703 2.13390 2.14622 Alpha virt. eigenvalues -- 2.15815 2.16747 2.17915 2.19534 2.20574 Alpha virt. eigenvalues -- 2.21112 2.21664 2.23793 2.24338 2.25023 Alpha virt. eigenvalues -- 2.26452 2.26758 2.27759 2.30719 2.31141 Alpha virt. eigenvalues -- 2.31864 2.32917 2.34709 2.36184 2.36776 Alpha virt. eigenvalues -- 2.37700 2.39205 2.40559 2.41421 2.42810 Alpha virt. eigenvalues -- 2.43819 2.44444 2.46784 2.48154 2.48355 Alpha virt. eigenvalues -- 2.50310 2.53093 2.53623 2.54265 2.55615 Alpha virt. eigenvalues -- 2.57461 2.61680 2.62433 2.63576 2.64690 Alpha virt. eigenvalues -- 2.65913 2.68257 2.70021 2.71858 2.74416 Alpha virt. eigenvalues -- 2.75351 2.76644 2.77543 2.78870 2.81335 Alpha virt. eigenvalues -- 2.82111 2.84526 2.87193 2.88350 2.90507 Alpha virt. eigenvalues -- 2.91700 2.93902 2.94840 2.96599 2.98857 Alpha virt. eigenvalues -- 2.99968 3.03864 3.05513 3.07830 3.09976 Alpha virt. eigenvalues -- 3.11155 3.13937 3.15689 3.17788 3.19985 Alpha virt. eigenvalues -- 3.22050 3.23578 3.24663 3.26606 3.27933 Alpha virt. eigenvalues -- 3.28960 3.30897 3.33110 3.34529 3.35876 Alpha virt. eigenvalues -- 3.36562 3.38871 3.39145 3.40884 3.41192 Alpha virt. eigenvalues -- 3.41888 3.43175 3.44081 3.46029 3.47515 Alpha virt. eigenvalues -- 3.48333 3.49841 3.50673 3.51030 3.52873 Alpha virt. eigenvalues -- 3.53318 3.54248 3.55966 3.56325 3.57923 Alpha virt. eigenvalues -- 3.58469 3.59431 3.60204 3.60879 3.62406 Alpha virt. eigenvalues -- 3.63879 3.64413 3.64985 3.67703 3.68596 Alpha virt. eigenvalues -- 3.69419 3.70531 3.72139 3.73336 3.73749 Alpha virt. eigenvalues -- 3.74877 3.76760 3.76769 3.78597 3.80568 Alpha virt. eigenvalues -- 3.81588 3.83101 3.83377 3.84638 3.84835 Alpha virt. eigenvalues -- 3.85371 3.86251 3.87472 3.89909 3.90040 Alpha virt. eigenvalues -- 3.91758 3.92695 3.93731 3.94446 3.95488 Alpha virt. eigenvalues -- 3.97146 3.97948 3.98856 4.00348 4.01360 Alpha virt. eigenvalues -- 4.02281 4.02919 4.03733 4.04246 4.05616 Alpha virt. eigenvalues -- 4.07078 4.08747 4.09728 4.10655 4.12159 Alpha virt. eigenvalues -- 4.13233 4.15014 4.15466 4.16998 4.17718 Alpha virt. eigenvalues -- 4.18546 4.19483 4.21212 4.22357 4.23456 Alpha virt. eigenvalues -- 4.24540 4.26655 4.27637 4.29616 4.32197 Alpha virt. eigenvalues -- 4.33806 4.34729 4.35693 4.38884 4.39461 Alpha virt. eigenvalues -- 4.40199 4.41775 4.43230 4.45415 4.46557 Alpha virt. eigenvalues -- 4.46880 4.48736 4.50085 4.51192 4.52522 Alpha virt. eigenvalues -- 4.53495 4.55467 4.57224 4.57487 4.58266 Alpha virt. eigenvalues -- 4.59104 4.60041 4.61328 4.62888 4.63717 Alpha virt. eigenvalues -- 4.65432 4.68171 4.69475 4.70558 4.72084 Alpha virt. eigenvalues -- 4.72976 4.74787 4.77034 4.77171 4.78927 Alpha virt. eigenvalues -- 4.79322 4.79801 4.80687 4.82450 4.84415 Alpha virt. eigenvalues -- 4.86956 4.88605 4.90654 4.91935 4.92961 Alpha virt. eigenvalues -- 4.95878 4.97396 4.98582 4.99427 5.01666 Alpha virt. eigenvalues -- 5.03527 5.03601 5.05915 5.06050 5.07799 Alpha virt. eigenvalues -- 5.08286 5.09580 5.12395 5.12675 5.13058 Alpha virt. eigenvalues -- 5.14949 5.15394 5.17346 5.18380 5.19772 Alpha virt. eigenvalues -- 5.20499 5.22445 5.24129 5.25137 5.26457 Alpha virt. eigenvalues -- 5.27156 5.28326 5.30913 5.32289 5.33384 Alpha virt. eigenvalues -- 5.33853 5.37923 5.38280 5.38350 5.41783 Alpha virt. eigenvalues -- 5.43589 5.46006 5.46790 5.50342 5.52067 Alpha virt. eigenvalues -- 5.53783 5.55051 5.56794 5.58141 5.58544 Alpha virt. eigenvalues -- 5.63069 5.64107 5.66144 5.67862 5.75813 Alpha virt. eigenvalues -- 5.81579 5.82305 5.83226 5.84633 5.85500 Alpha virt. eigenvalues -- 5.86444 5.89730 5.90798 5.94651 5.95981 Alpha virt. eigenvalues -- 5.97675 6.02675 6.04512 6.06398 6.07821 Alpha virt. eigenvalues -- 6.11796 6.21278 6.32392 6.36250 6.38603 Alpha virt. eigenvalues -- 6.42951 6.47474 6.50666 6.52472 6.53834 Alpha virt. eigenvalues -- 6.57535 6.58531 6.60641 6.64352 6.64835 Alpha virt. eigenvalues -- 6.66346 6.68946 6.71519 6.72653 6.76705 Alpha virt. eigenvalues -- 6.78185 6.79153 6.83031 6.85968 6.90325 Alpha virt. eigenvalues -- 6.95048 6.96260 7.02076 7.03204 7.05087 Alpha virt. eigenvalues -- 7.07289 7.08589 7.11399 7.15457 7.18930 Alpha virt. eigenvalues -- 7.25864 7.33330 7.43477 7.48098 7.49078 Alpha virt. eigenvalues -- 7.50869 7.52373 7.70299 7.73430 7.86664 Alpha virt. eigenvalues -- 8.23006 8.41835 14.75884 15.56655 15.74004 Alpha virt. eigenvalues -- 17.28882 17.39474 17.60617 17.81337 18.11982 Alpha virt. eigenvalues -- 19.34094 Beta occ. eigenvalues -- -19.30364 -19.29195 -19.28731 -10.36030 -10.35668 Beta occ. eigenvalues -- -10.30726 -10.29679 -10.28541 -10.27633 -1.20796 Beta occ. eigenvalues -- -1.09032 -1.00889 -0.89067 -0.85195 -0.79932 Beta occ. eigenvalues -- -0.79405 -0.69034 -0.65400 -0.60369 -0.58533 Beta occ. eigenvalues -- -0.56222 -0.54876 -0.53245 -0.52244 -0.49771 Beta occ. eigenvalues -- -0.48912 -0.47812 -0.47417 -0.46843 -0.46260 Beta occ. eigenvalues -- -0.45547 -0.43713 -0.41604 -0.37452 -0.35718 Beta occ. eigenvalues -- -0.35276 Beta virt. eigenvalues -- -0.07234 0.02678 0.03458 0.03545 0.04220 Beta virt. eigenvalues -- 0.05093 0.05368 0.05773 0.06110 0.06475 Beta virt. eigenvalues -- 0.07451 0.07678 0.07921 0.09484 0.10016 Beta virt. eigenvalues -- 0.10793 0.10818 0.11300 0.11469 0.11853 Beta virt. eigenvalues -- 0.12078 0.12925 0.13213 0.13565 0.14210 Beta virt. eigenvalues -- 0.14536 0.14831 0.14918 0.15220 0.15835 Beta virt. eigenvalues -- 0.16343 0.16850 0.17204 0.17850 0.18484 Beta virt. eigenvalues -- 0.19118 0.19445 0.19680 0.21037 0.21472 Beta virt. eigenvalues -- 0.21972 0.22262 0.23015 0.23458 0.23707 Beta virt. eigenvalues -- 0.24324 0.24387 0.24424 0.25284 0.25551 Beta virt. eigenvalues -- 0.26344 0.26817 0.27398 0.27856 0.28226 Beta virt. eigenvalues -- 0.28713 0.29120 0.29896 0.30409 0.31023 Beta virt. eigenvalues -- 0.31094 0.31662 0.32038 0.32891 0.33461 Beta virt. eigenvalues -- 0.33827 0.34145 0.34595 0.34968 0.35116 Beta virt. eigenvalues -- 0.35755 0.36456 0.36778 0.37002 0.37517 Beta virt. eigenvalues -- 0.37953 0.38427 0.38882 0.39140 0.39655 Beta virt. eigenvalues -- 0.39923 0.40110 0.40468 0.40969 0.41538 Beta virt. eigenvalues -- 0.42626 0.42630 0.42820 0.43922 0.44084 Beta virt. eigenvalues -- 0.44297 0.44541 0.45062 0.45178 0.46210 Beta virt. eigenvalues -- 0.46440 0.47046 0.47528 0.47780 0.48264 Beta virt. eigenvalues -- 0.49160 0.49318 0.49708 0.50021 0.50553 Beta virt. eigenvalues -- 0.50989 0.51109 0.51835 0.52647 0.52947 Beta virt. eigenvalues -- 0.53768 0.53910 0.54321 0.54793 0.55336 Beta virt. eigenvalues -- 0.56495 0.56790 0.57234 0.57606 0.58010 Beta virt. eigenvalues -- 0.58722 0.59487 0.60033 0.60498 0.60983 Beta virt. eigenvalues -- 0.61402 0.62093 0.62538 0.63166 0.63816 Beta virt. eigenvalues -- 0.64438 0.65169 0.65777 0.66596 0.66837 Beta virt. eigenvalues -- 0.67607 0.68619 0.69275 0.69642 0.70580 Beta virt. eigenvalues -- 0.70835 0.71790 0.72058 0.73421 0.74185 Beta virt. eigenvalues -- 0.74925 0.75881 0.75938 0.76539 0.77518 Beta virt. eigenvalues -- 0.78190 0.78674 0.78953 0.79330 0.79830 Beta virt. eigenvalues -- 0.79935 0.81085 0.81515 0.82223 0.82940 Beta virt. eigenvalues -- 0.83739 0.84181 0.84442 0.84972 0.85841 Beta virt. eigenvalues -- 0.87063 0.87848 0.88064 0.88329 0.89158 Beta virt. eigenvalues -- 0.89518 0.90011 0.90912 0.91960 0.92346 Beta virt. eigenvalues -- 0.92927 0.93351 0.93666 0.94118 0.94682 Beta virt. eigenvalues -- 0.95690 0.96057 0.96482 0.97088 0.98024 Beta virt. eigenvalues -- 0.99047 0.99095 0.99427 0.99986 1.00592 Beta virt. eigenvalues -- 1.01795 1.02080 1.02530 1.03410 1.03986 Beta virt. eigenvalues -- 1.04781 1.06106 1.06605 1.06876 1.07394 Beta virt. eigenvalues -- 1.07901 1.08545 1.09096 1.09344 1.10234 Beta virt. eigenvalues -- 1.11092 1.11310 1.12298 1.12609 1.13417 Beta virt. eigenvalues -- 1.14052 1.14452 1.15068 1.15812 1.16349 Beta virt. eigenvalues -- 1.17326 1.17659 1.18576 1.18783 1.19168 Beta virt. eigenvalues -- 1.19616 1.20702 1.21267 1.21965 1.23198 Beta virt. eigenvalues -- 1.23684 1.24162 1.25317 1.25645 1.26971 Beta virt. eigenvalues -- 1.28424 1.28755 1.29604 1.30407 1.31254 Beta virt. eigenvalues -- 1.31658 1.32237 1.32872 1.33810 1.34370 Beta virt. eigenvalues -- 1.34618 1.35403 1.35777 1.37028 1.38162 Beta virt. eigenvalues -- 1.38524 1.38838 1.40155 1.40465 1.41344 Beta virt. eigenvalues -- 1.42306 1.42423 1.43164 1.44372 1.44981 Beta virt. eigenvalues -- 1.45992 1.46580 1.47821 1.47955 1.48199 Beta virt. eigenvalues -- 1.49421 1.50067 1.51116 1.51820 1.53494 Beta virt. eigenvalues -- 1.53680 1.54259 1.54670 1.55054 1.55787 Beta virt. eigenvalues -- 1.56355 1.56788 1.57217 1.58162 1.58512 Beta virt. eigenvalues -- 1.59284 1.59695 1.60463 1.60638 1.61402 Beta virt. eigenvalues -- 1.62207 1.62597 1.63525 1.63882 1.65108 Beta virt. eigenvalues -- 1.65754 1.66179 1.66529 1.66796 1.67117 Beta virt. eigenvalues -- 1.68899 1.69656 1.69713 1.70416 1.71338 Beta virt. eigenvalues -- 1.71746 1.73063 1.74847 1.75878 1.76105 Beta virt. eigenvalues -- 1.77090 1.77478 1.78528 1.79059 1.79793 Beta virt. eigenvalues -- 1.80579 1.80814 1.81165 1.81791 1.82333 Beta virt. eigenvalues -- 1.83695 1.85375 1.85807 1.86422 1.86964 Beta virt. eigenvalues -- 1.87581 1.88885 1.89888 1.91270 1.92692 Beta virt. eigenvalues -- 1.93113 1.94265 1.94602 1.95652 1.97189 Beta virt. eigenvalues -- 1.97338 1.98472 1.99200 2.00413 2.01000 Beta virt. eigenvalues -- 2.01671 2.01910 2.03106 2.03528 2.04127 Beta virt. eigenvalues -- 2.05567 2.06520 2.07325 2.09234 2.09693 Beta virt. eigenvalues -- 2.10561 2.11111 2.11703 2.12821 2.13501 Beta virt. eigenvalues -- 2.14759 2.15855 2.17198 2.18166 2.19644 Beta virt. eigenvalues -- 2.20816 2.21244 2.21758 2.23853 2.24382 Beta virt. eigenvalues -- 2.25401 2.26650 2.26914 2.27898 2.31037 Beta virt. eigenvalues -- 2.31345 2.32102 2.33125 2.34820 2.36280 Beta virt. eigenvalues -- 2.36942 2.37978 2.39342 2.40787 2.41591 Beta virt. eigenvalues -- 2.43071 2.44063 2.45105 2.47146 2.48434 Beta virt. eigenvalues -- 2.49079 2.50523 2.53326 2.53904 2.54556 Beta virt. eigenvalues -- 2.56214 2.58181 2.62031 2.62673 2.63944 Beta virt. eigenvalues -- 2.65188 2.66297 2.68690 2.70387 2.72401 Beta virt. eigenvalues -- 2.74606 2.75701 2.77023 2.77814 2.79187 Beta virt. eigenvalues -- 2.81687 2.82282 2.85165 2.87598 2.88997 Beta virt. eigenvalues -- 2.90987 2.92492 2.94132 2.95545 2.96995 Beta virt. eigenvalues -- 2.98974 3.00343 3.03965 3.05643 3.08067 Beta virt. eigenvalues -- 3.10534 3.11357 3.14108 3.15841 3.17931 Beta virt. eigenvalues -- 3.20063 3.22163 3.23703 3.24860 3.26748 Beta virt. eigenvalues -- 3.28067 3.29066 3.30983 3.33223 3.34633 Beta virt. eigenvalues -- 3.36049 3.36684 3.38983 3.39293 3.40955 Beta virt. eigenvalues -- 3.41331 3.42033 3.43281 3.44209 3.46151 Beta virt. eigenvalues -- 3.47657 3.48409 3.49933 3.50797 3.51171 Beta virt. eigenvalues -- 3.53015 3.53362 3.54343 3.56070 3.56535 Beta virt. eigenvalues -- 3.58009 3.58540 3.59518 3.60303 3.60913 Beta virt. eigenvalues -- 3.62475 3.63958 3.64632 3.65063 3.67834 Beta virt. eigenvalues -- 3.68890 3.69534 3.70592 3.72270 3.73451 Beta virt. eigenvalues -- 3.73833 3.74936 3.76805 3.76893 3.78640 Beta virt. eigenvalues -- 3.80761 3.81695 3.83189 3.83448 3.84792 Beta virt. eigenvalues -- 3.84903 3.85500 3.86357 3.87566 3.90023 Beta virt. eigenvalues -- 3.90261 3.91855 3.92767 3.93880 3.94494 Beta virt. eigenvalues -- 3.95542 3.97256 3.98052 3.98941 4.00509 Beta virt. eigenvalues -- 4.01450 4.02432 4.03231 4.03812 4.04345 Beta virt. eigenvalues -- 4.05739 4.07127 4.08882 4.09864 4.10740 Beta virt. eigenvalues -- 4.12295 4.13459 4.15088 4.15673 4.17097 Beta virt. eigenvalues -- 4.18119 4.18624 4.19633 4.21366 4.22469 Beta virt. eigenvalues -- 4.23571 4.24857 4.27142 4.27855 4.29691 Beta virt. eigenvalues -- 4.32571 4.34015 4.34864 4.35822 4.39133 Beta virt. eigenvalues -- 4.39607 4.40307 4.41886 4.43344 4.45531 Beta virt. eigenvalues -- 4.46664 4.47040 4.48932 4.50207 4.51266 Beta virt. eigenvalues -- 4.52610 4.53612 4.55704 4.57275 4.57548 Beta virt. eigenvalues -- 4.58345 4.59199 4.60346 4.61378 4.62987 Beta virt. eigenvalues -- 4.63768 4.65635 4.68223 4.69548 4.70738 Beta virt. eigenvalues -- 4.72199 4.73018 4.75001 4.77180 4.77312 Beta virt. eigenvalues -- 4.79225 4.79510 4.80149 4.80744 4.82955 Beta virt. eigenvalues -- 4.84914 4.87064 4.88685 4.90847 4.92067 Beta virt. eigenvalues -- 4.93868 4.96043 4.97648 4.99271 4.99584 Beta virt. eigenvalues -- 5.01774 5.03595 5.04272 5.06045 5.06551 Beta virt. eigenvalues -- 5.07885 5.08324 5.09813 5.12473 5.12840 Beta virt. eigenvalues -- 5.13570 5.14996 5.15486 5.17413 5.18445 Beta virt. eigenvalues -- 5.20025 5.20646 5.22994 5.24205 5.25239 Beta virt. eigenvalues -- 5.26633 5.27297 5.28472 5.31012 5.32530 Beta virt. eigenvalues -- 5.33552 5.33969 5.38071 5.38373 5.38529 Beta virt. eigenvalues -- 5.41980 5.43640 5.46116 5.46840 5.50546 Beta virt. eigenvalues -- 5.52289 5.53852 5.55218 5.56859 5.58196 Beta virt. eigenvalues -- 5.58691 5.63362 5.64258 5.66206 5.68013 Beta virt. eigenvalues -- 5.75992 5.81712 5.82516 5.83348 5.84807 Beta virt. eigenvalues -- 5.85636 5.86610 5.89795 5.90984 5.94733 Beta virt. eigenvalues -- 5.96023 5.97996 6.02758 6.05855 6.06477 Beta virt. eigenvalues -- 6.08625 6.12096 6.21462 6.32672 6.37737 Beta virt. eigenvalues -- 6.38966 6.44171 6.49354 6.52701 6.53586 Beta virt. eigenvalues -- 6.53959 6.57769 6.59880 6.61551 6.65069 Beta virt. eigenvalues -- 6.66416 6.67760 6.69941 6.73166 6.74751 Beta virt. eigenvalues -- 6.77476 6.79460 6.81274 6.83713 6.87585 Beta virt. eigenvalues -- 6.91555 6.95424 6.96855 7.02461 7.04160 Beta virt. eigenvalues -- 7.07161 7.09007 7.14257 7.14369 7.15843 Beta virt. eigenvalues -- 7.20840 7.26266 7.33677 7.45780 7.49205 Beta virt. eigenvalues -- 7.50847 7.54434 7.55859 7.70501 7.73501 Beta virt. eigenvalues -- 7.86759 8.23035 8.41886 14.79048 15.56757 Beta virt. eigenvalues -- 15.74091 17.29054 17.39506 17.60683 17.81353 Beta virt. eigenvalues -- 18.12052 19.34114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383067 0.465267 -0.002581 -0.002052 -0.083854 -0.030059 2 C 0.465267 6.873621 0.417668 0.394669 -0.571411 0.059310 3 H -0.002581 0.417668 0.405468 -0.019053 0.025361 -0.035512 4 H -0.002052 0.394669 -0.019053 0.411819 -0.017590 -0.004266 5 C -0.083854 -0.571411 0.025361 -0.017590 6.860438 -0.384806 6 C -0.030059 0.059310 -0.035512 -0.004266 -0.384806 6.538825 7 H 0.001161 -0.044893 -0.022202 -0.006180 -0.159499 0.190834 8 H -0.019581 -0.047174 -0.000078 0.000229 -0.103421 0.344781 9 C -0.006589 -0.027389 0.007822 -0.004850 -0.016624 -0.012768 10 H -0.000297 0.005033 0.002933 -0.001171 0.093141 -0.140164 11 C 0.000921 -0.014212 -0.001872 0.001022 -0.030008 0.153065 12 H -0.000151 -0.000833 -0.000220 0.000266 -0.006054 0.011538 13 H 0.000244 -0.002279 -0.000268 -0.000009 0.015276 -0.000757 14 H 0.000161 0.001181 -0.000011 0.000001 -0.007450 0.000008 15 C 0.010723 -0.037179 -0.021156 0.002004 -0.806799 -0.121249 16 H 0.000343 -0.003133 -0.000770 0.003241 -0.049943 -0.004432 17 H 0.000852 0.010823 0.000773 0.000434 -0.127701 -0.042541 18 H -0.003469 -0.038948 -0.004893 -0.012363 -0.094475 0.030163 19 O 0.011147 0.013394 -0.011027 -0.010977 -0.544265 0.139032 20 O 0.001997 0.013392 0.001128 0.004562 -0.024072 -0.129918 21 H 0.000144 0.000787 -0.001694 0.000560 0.002308 0.009589 22 O 0.000466 0.004880 -0.000197 0.001510 0.008831 0.067573 7 8 9 10 11 12 1 H 0.001161 -0.019581 -0.006589 -0.000297 0.000921 -0.000151 2 C -0.044893 -0.047174 -0.027389 0.005033 -0.014212 -0.000833 3 H -0.022202 -0.000078 0.007822 0.002933 -0.001872 -0.000220 4 H -0.006180 0.000229 -0.004850 -0.001171 0.001022 0.000266 5 C -0.159499 -0.103421 -0.016624 0.093141 -0.030008 -0.006054 6 C 0.190834 0.344781 -0.012768 -0.140164 0.153065 0.011538 7 H 0.596880 -0.031622 0.012556 -0.028528 -0.029734 -0.004425 8 H -0.031622 0.590326 -0.020397 0.031397 -0.057314 -0.003088 9 C 0.012556 -0.020397 5.834716 0.454832 -0.388574 -0.012292 10 H -0.028528 0.031397 0.454832 0.586341 -0.178561 -0.011412 11 C -0.029734 -0.057314 -0.388574 -0.178561 6.360620 0.405511 12 H -0.004425 -0.003088 -0.012292 -0.011412 0.405511 0.345493 13 H -0.001233 -0.023733 -0.054024 -0.008577 0.431658 0.007112 14 H 0.002285 -0.004616 -0.018148 -0.025018 0.417127 -0.007991 15 C 0.045192 0.032868 -0.067844 -0.022109 0.002012 0.002360 16 H -0.016312 0.006554 -0.011089 0.000565 0.002649 0.000526 17 H -0.000921 0.001635 -0.012343 -0.010299 0.000693 0.000816 18 H 0.011519 0.002010 0.006239 -0.001465 -0.000916 -0.000228 19 O 0.007678 0.005828 0.077271 -0.008149 0.003261 -0.000108 20 O 0.007248 0.002589 0.011144 -0.000731 0.001642 0.000944 21 H 0.006740 0.014085 -0.027436 -0.004346 -0.002865 0.000463 22 O -0.012906 -0.013578 -0.387078 0.009809 0.065444 -0.004715 13 14 15 16 17 18 1 H 0.000244 0.000161 0.010723 0.000343 0.000852 -0.003469 2 C -0.002279 0.001181 -0.037179 -0.003133 0.010823 -0.038948 3 H -0.000268 -0.000011 -0.021156 -0.000770 0.000773 -0.004893 4 H -0.000009 0.000001 0.002004 0.003241 0.000434 -0.012363 5 C 0.015276 -0.007450 -0.806799 -0.049943 -0.127701 -0.094475 6 C -0.000757 0.000008 -0.121249 -0.004432 -0.042541 0.030163 7 H -0.001233 0.002285 0.045192 -0.016312 -0.000921 0.011519 8 H -0.023733 -0.004616 0.032868 0.006554 0.001635 0.002010 9 C -0.054024 -0.018148 -0.067844 -0.011089 -0.012343 0.006239 10 H -0.008577 -0.025018 -0.022109 0.000565 -0.010299 -0.001465 11 C 0.431658 0.417127 0.002012 0.002649 0.000693 -0.000916 12 H 0.007112 -0.007991 0.002360 0.000526 0.000816 -0.000228 13 H 0.375714 -0.007036 -0.002111 -0.000265 -0.000583 0.000003 14 H -0.007036 0.381370 -0.000335 -0.000148 0.000163 -0.000060 15 C -0.002111 -0.000335 6.853041 0.426706 0.441988 0.450379 16 H -0.000265 -0.000148 0.426706 0.394246 -0.022692 -0.004258 17 H -0.000583 0.000163 0.441988 -0.022692 0.442290 -0.004246 18 H 0.000003 -0.000060 0.450379 -0.004258 -0.004246 0.385295 19 O -0.000241 0.001063 0.102124 -0.002952 0.039545 0.019788 20 O -0.000756 -0.000444 0.014126 0.002408 -0.002592 -0.004744 21 H -0.001883 -0.000092 0.010014 0.000048 0.001277 0.000011 22 O 0.027331 0.003947 0.003017 0.002214 -0.003950 -0.001482 19 20 21 22 1 H 0.011147 0.001997 0.000144 0.000466 2 C 0.013394 0.013392 0.000787 0.004880 3 H -0.011027 0.001128 -0.001694 -0.000197 4 H -0.010977 0.004562 0.000560 0.001510 5 C -0.544265 -0.024072 0.002308 0.008831 6 C 0.139032 -0.129918 0.009589 0.067573 7 H 0.007678 0.007248 0.006740 -0.012906 8 H 0.005828 0.002589 0.014085 -0.013578 9 C 0.077271 0.011144 -0.027436 -0.387078 10 H -0.008149 -0.000731 -0.004346 0.009809 11 C 0.003261 0.001642 -0.002865 0.065444 12 H -0.000108 0.000944 0.000463 -0.004715 13 H -0.000241 -0.000756 -0.001883 0.027331 14 H 0.001063 -0.000444 -0.000092 0.003947 15 C 0.102124 0.014126 0.010014 0.003017 16 H -0.002952 0.002408 0.000048 0.002214 17 H 0.039545 -0.002592 0.001277 -0.003950 18 H 0.019788 -0.004744 0.000011 -0.001482 19 O 8.920049 -0.160046 0.018023 -0.022729 20 O -0.160046 8.553369 0.189398 -0.005811 21 H 0.018023 0.189398 0.510657 0.014983 22 O -0.022729 -0.005811 0.014983 8.976775 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001723 -0.002687 -0.000136 -0.001349 0.002663 0.001355 2 C -0.002687 0.011222 0.000576 0.001218 -0.006348 -0.002299 3 H -0.000136 0.000576 0.001386 -0.000805 -0.000960 -0.000173 4 H -0.001349 0.001218 -0.000805 0.001720 -0.001157 -0.001138 5 C 0.002663 -0.006348 -0.000960 -0.001157 0.023422 -0.007406 6 C 0.001355 -0.002299 -0.000173 -0.001138 -0.007406 0.042630 7 H 0.001337 -0.004027 -0.000532 -0.000920 0.008412 0.001085 8 H -0.002838 0.006624 0.000838 0.001347 -0.011034 -0.027489 9 C 0.000899 -0.002836 0.000474 -0.000561 0.010868 -0.026701 10 H -0.000119 0.001460 0.000107 0.000224 -0.000394 -0.005506 11 C 0.000175 -0.001510 -0.000278 -0.000127 -0.003265 0.027415 12 H -0.000063 0.000303 0.000045 0.000038 0.000833 -0.003981 13 H 0.000075 -0.000367 -0.000058 -0.000036 -0.000286 0.009143 14 H 0.000021 -0.000206 -0.000033 -0.000017 -0.000894 0.004630 15 C -0.000528 0.001696 -0.000175 0.001148 -0.004428 -0.000444 16 H -0.000098 -0.000395 -0.000188 0.000212 -0.002840 0.000145 17 H -0.000086 0.001009 0.000133 0.000105 0.000039 -0.002244 18 H 0.000227 -0.001121 -0.000025 -0.000545 0.001309 0.002207 19 O -0.000373 0.000883 -0.000111 0.000674 -0.009090 0.002338 20 O -0.000266 0.000361 -0.000023 0.000125 -0.001171 -0.000399 21 H -0.000040 0.000383 0.000009 0.000061 0.001311 -0.002987 22 O -0.000330 0.001085 -0.000040 0.000161 0.000485 0.027070 7 8 9 10 11 12 1 H 0.001337 -0.002838 0.000899 -0.000119 0.000175 -0.000063 2 C -0.004027 0.006624 -0.002836 0.001460 -0.001510 0.000303 3 H -0.000532 0.000838 0.000474 0.000107 -0.000278 0.000045 4 H -0.000920 0.001347 -0.000561 0.000224 -0.000127 0.000038 5 C 0.008412 -0.011034 0.010868 -0.000394 -0.003265 0.000833 6 C 0.001085 -0.027489 -0.026701 -0.005506 0.027415 -0.003981 7 H 0.018140 -0.026465 0.007388 -0.008430 0.010051 -0.003033 8 H -0.026465 0.067315 -0.002521 0.011702 -0.018829 0.003972 9 C 0.007388 -0.002521 0.200298 0.015669 -0.087474 0.015218 10 H -0.008430 0.011702 0.015669 0.026100 -0.017684 0.007331 11 C 0.010051 -0.018829 -0.087474 -0.017684 0.158386 -0.008998 12 H -0.003033 0.003972 0.015218 0.007331 -0.008998 0.003881 13 H 0.002998 -0.008288 -0.032551 -0.005772 0.021411 -0.002391 14 H 0.001484 -0.002637 -0.017980 -0.007914 0.014886 -0.002972 15 C -0.006091 0.006649 -0.006409 0.002938 -0.002207 0.000623 16 H -0.000694 0.000836 -0.000735 0.000689 -0.000172 0.000025 17 H -0.001353 0.001037 -0.002737 0.002118 -0.000964 0.000161 18 H 0.000924 -0.000588 0.001005 -0.000534 0.000211 -0.000040 19 O 0.001112 -0.002823 0.007338 -0.003669 0.002186 -0.000280 20 O -0.000473 0.001725 -0.001110 0.000339 -0.000431 0.000075 21 H -0.000628 0.002581 -0.000229 0.001528 -0.001758 0.000164 22 O -0.001036 -0.000558 -0.221701 -0.001418 0.039904 -0.006143 13 14 15 16 17 18 1 H 0.000075 0.000021 -0.000528 -0.000098 -0.000086 0.000227 2 C -0.000367 -0.000206 0.001696 -0.000395 0.001009 -0.001121 3 H -0.000058 -0.000033 -0.000175 -0.000188 0.000133 -0.000025 4 H -0.000036 -0.000017 0.001148 0.000212 0.000105 -0.000545 5 C -0.000286 -0.000894 -0.004428 -0.002840 0.000039 0.001309 6 C 0.009143 0.004630 -0.000444 0.000145 -0.002244 0.002207 7 H 0.002998 0.001484 -0.006091 -0.000694 -0.001353 0.000924 8 H -0.008288 -0.002637 0.006649 0.000836 0.001037 -0.000588 9 C -0.032551 -0.017980 -0.006409 -0.000735 -0.002737 0.001005 10 H -0.005772 -0.007914 0.002938 0.000689 0.002118 -0.000534 11 C 0.021411 0.014886 -0.002207 -0.000172 -0.000964 0.000211 12 H -0.002391 -0.002972 0.000623 0.000025 0.000161 -0.000040 13 H 0.007772 0.004464 -0.000644 -0.000045 -0.000086 0.000011 14 H 0.004464 0.000448 -0.000417 -0.000014 -0.000133 0.000012 15 C -0.000644 -0.000417 0.007833 0.002490 0.000298 -0.004080 16 H -0.000045 -0.000014 0.002490 0.000832 -0.000668 -0.000309 17 H -0.000086 -0.000133 0.000298 -0.000668 0.003127 -0.001858 18 H 0.000011 0.000012 -0.004080 -0.000309 -0.001858 0.004244 19 O 0.000339 0.000350 -0.001382 0.000192 0.000099 -0.000414 20 O -0.000182 -0.000070 0.000347 0.000044 -0.000073 0.000023 21 H -0.000349 -0.000244 0.000425 0.000012 0.000095 -0.000075 22 O 0.013834 0.008500 0.002044 0.000380 0.000658 -0.000873 19 20 21 22 1 H -0.000373 -0.000266 -0.000040 -0.000330 2 C 0.000883 0.000361 0.000383 0.001085 3 H -0.000111 -0.000023 0.000009 -0.000040 4 H 0.000674 0.000125 0.000061 0.000161 5 C -0.009090 -0.001171 0.001311 0.000485 6 C 0.002338 -0.000399 -0.002987 0.027070 7 H 0.001112 -0.000473 -0.000628 -0.001036 8 H -0.002823 0.001725 0.002581 -0.000558 9 C 0.007338 -0.001110 -0.000229 -0.221701 10 H -0.003669 0.000339 0.001528 -0.001418 11 C 0.002186 -0.000431 -0.001758 0.039904 12 H -0.000280 0.000075 0.000164 -0.006143 13 H 0.000339 -0.000182 -0.000349 0.013834 14 H 0.000350 -0.000070 -0.000244 0.008500 15 C -0.001382 0.000347 0.000425 0.002044 16 H 0.000192 0.000044 0.000012 0.000380 17 H 0.000099 -0.000073 0.000095 0.000658 18 H -0.000414 0.000023 -0.000075 -0.000873 19 O 0.040043 0.000395 -0.001528 -0.014992 20 O 0.000395 -0.003388 -0.000783 0.001454 21 H -0.001528 -0.000783 0.002926 0.000619 22 O -0.014992 0.001454 0.000619 1.071375 Mulliken charges and spin densities: 1 2 1 H 0.272140 -0.000438 2 C -1.472576 0.005027 3 H 0.260382 0.000030 4 H 0.258195 0.000378 5 C 2.022618 0.000068 6 C -0.638248 0.037250 7 H 0.476364 -0.000750 8 H 0.292300 0.000558 9 C 0.662866 -0.144386 10 H 0.256776 0.018767 11 C -1.141566 0.130927 12 H 0.276489 0.004768 13 H 0.246416 0.008992 14 H 0.264041 0.001264 15 C -1.317769 -0.000314 16 H 0.276494 -0.000304 17 H 0.286580 -0.001322 18 H 0.266139 -0.000288 19 O -0.597709 0.021286 20 O -0.474833 -0.003483 21 H 0.259234 0.001494 22 O -0.734333 0.920478 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.681859 0.004996 5 C 2.022618 0.000068 6 C 0.130416 0.037058 9 C 0.919642 -0.125620 11 C -0.354620 0.145951 15 C -0.488556 -0.002228 19 O -0.597709 0.021286 20 O -0.215599 -0.001989 22 O -0.734333 0.920478 Electronic spatial extent (au): = 1328.6998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7376 Y= -3.4258 Z= 1.2638 Tot= 4.0438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8414 YY= -57.7593 ZZ= -56.7751 XY= 1.6371 XZ= 1.3664 YZ= 1.8761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2839 YY= -1.6341 ZZ= -0.6498 XY= 1.6371 XZ= 1.3664 YZ= 1.8761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5608 YYY= 8.3407 ZZZ= -3.0432 XYY= 6.8635 XXY= -5.0214 XXZ= 1.2755 XZZ= 0.4608 YZZ= 2.3943 YYZ= 1.3776 XYZ= 1.7787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.1843 YYYY= -423.2300 ZZZZ= -280.8164 XXXY= -10.2504 XXXZ= 5.8583 YYYX= 9.6390 YYYZ= -6.5266 ZZZX= 0.3375 ZZZY= 3.7965 XXYY= -254.1445 XXZZ= -219.0808 YYZZ= -119.9773 XXYZ= 5.6937 YYXZ= 3.0224 ZZXY= -2.0382 N-N= 5.119390660650D+02 E-N=-2.104100143904D+03 KE= 4.589845802804D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.20014 -0.07142 -0.06676 2 C(13) 0.00279 3.13268 1.11782 1.04495 3 H(1) -0.00004 -0.18508 -0.06604 -0.06174 4 H(1) 0.00004 0.16939 0.06044 0.05650 5 C(13) -0.00121 -1.36342 -0.48650 -0.45479 6 C(13) -0.00051 -0.57700 -0.20589 -0.19247 7 H(1) -0.00042 -1.88978 -0.67432 -0.63036 8 H(1) -0.00010 -0.45996 -0.16412 -0.15343 9 C(13) -0.02938 -33.03285 -11.78694 -11.01857 10 H(1) 0.01291 57.70961 20.59222 19.24985 11 C(13) 0.07323 82.32007 29.37385 27.45902 12 H(1) 0.00554 24.75357 8.83269 8.25690 13 H(1) -0.00167 -7.47732 -2.66809 -2.49417 14 H(1) -0.00161 -7.17698 -2.56093 -2.39398 15 C(13) 0.00024 0.27531 0.09824 0.09183 16 H(1) -0.00003 -0.15642 -0.05582 -0.05218 17 H(1) 0.00000 0.00295 0.00105 0.00098 18 H(1) -0.00002 -0.09051 -0.03230 -0.03019 19 O(17) 0.00960 -5.82116 -2.07713 -1.94173 20 O(17) 0.00082 -0.49420 -0.17634 -0.16485 21 H(1) 0.00049 2.18610 0.78005 0.72920 22 O(17) 0.03651 -22.13100 -7.89689 -7.38211 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001302 -0.001657 0.000355 2 Atom 0.003311 -0.003173 -0.000139 3 Atom 0.000788 -0.000318 -0.000470 4 Atom 0.002128 -0.001162 -0.000966 5 Atom 0.008445 -0.002892 -0.005553 6 Atom 0.011397 -0.006102 -0.005295 7 Atom -0.001243 0.003007 -0.001764 8 Atom -0.001877 -0.004818 0.006695 9 Atom 0.003497 0.014597 -0.018094 10 Atom -0.011809 0.019713 -0.007904 11 Atom 0.061212 -0.044925 -0.016287 12 Atom -0.005078 0.011985 -0.006907 13 Atom -0.005840 -0.005969 0.011810 14 Atom 0.017675 -0.007500 -0.010175 15 Atom 0.002529 0.000383 -0.002912 16 Atom 0.000622 0.001158 -0.001780 17 Atom 0.001090 0.001047 -0.002136 18 Atom 0.001835 -0.000441 -0.001394 19 Atom 0.117062 -0.067453 -0.049609 20 Atom -0.000837 0.000442 0.000394 21 Atom 0.004746 0.000518 -0.005264 22 Atom 1.944812 -1.690686 -0.254125 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000380 -0.002345 -0.000125 2 Atom 0.001645 -0.004815 -0.001051 3 Atom 0.001262 -0.001336 -0.001055 4 Atom 0.000793 -0.000887 -0.000373 5 Atom 0.003825 -0.002776 -0.002206 6 Atom 0.013488 -0.018302 -0.011489 7 Atom 0.002939 -0.002449 -0.004973 8 Atom 0.002384 -0.007219 -0.004207 9 Atom 0.010388 0.031053 -0.014952 10 Atom -0.000680 -0.002653 0.010603 11 Atom -0.064533 0.089846 -0.042984 12 Atom -0.001764 0.003845 -0.007255 13 Atom -0.002760 0.013639 0.001076 14 Atom -0.007972 -0.002515 -0.004007 15 Atom 0.003786 0.000746 0.000743 16 Atom 0.002468 0.000139 0.000149 17 Atom 0.004350 0.002863 0.002849 18 Atom 0.001959 0.000969 0.000573 19 Atom 0.001893 -0.053995 0.001739 20 Atom -0.004220 -0.004153 -0.002019 21 Atom -0.017063 -0.011911 0.012060 22 Atom 0.424571 2.350222 0.271836 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.950 -0.339 -0.317 -0.3975 0.8316 -0.3878 1 H(1) Bbb -0.0015 -0.784 -0.280 -0.261 0.4942 0.5501 0.6731 Bcc 0.0032 1.734 0.619 0.578 0.7731 0.0759 -0.6297 Baa -0.0036 -0.486 -0.173 -0.162 -0.4999 0.7262 -0.4719 2 C(13) Bbb -0.0034 -0.463 -0.165 -0.154 0.3215 0.6615 0.6775 Bcc 0.0071 0.949 0.339 0.317 0.8042 0.1870 -0.5642 Baa -0.0015 -0.786 -0.280 -0.262 0.1681 0.5588 0.8121 3 H(1) Bbb -0.0011 -0.582 -0.208 -0.194 0.6743 -0.6661 0.3188 Bcc 0.0026 1.368 0.488 0.456 0.7191 0.4940 -0.4887 Baa -0.0015 -0.776 -0.277 -0.259 -0.0490 0.8346 0.5487 4 H(1) Bbb -0.0011 -0.592 -0.211 -0.198 0.3407 -0.5025 0.7946 Bcc 0.0026 1.368 0.488 0.456 0.9389 0.2259 -0.2597 Baa -0.0068 -0.916 -0.327 -0.305 0.0486 0.4523 0.8905 5 C(13) Bbb -0.0035 -0.467 -0.167 -0.156 -0.3634 0.8385 -0.4060 Bcc 0.0103 1.383 0.493 0.461 0.9304 0.3039 -0.2051 Baa -0.0183 -2.450 -0.874 -0.817 0.3173 0.4413 0.8394 6 C(13) Bbb -0.0132 -1.765 -0.630 -0.589 -0.5804 0.7904 -0.1962 Bcc 0.0314 4.215 1.504 1.406 0.7500 0.4249 -0.5070 Baa -0.0050 -2.667 -0.952 -0.890 0.2011 0.4626 0.8635 7 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 0.8988 -0.4376 0.0252 Bcc 0.0077 4.130 1.474 1.378 0.3895 0.7710 -0.5038 Baa -0.0062 -3.305 -1.179 -1.102 -0.0963 0.9609 0.2597 8 H(1) Bbb -0.0060 -3.194 -1.140 -1.065 0.8743 -0.0431 0.4834 Bcc 0.0122 6.499 2.319 2.168 -0.4757 -0.2736 0.8360 Baa -0.0457 -6.129 -2.187 -2.044 -0.5541 0.2892 0.7806 9 C(13) Bbb 0.0201 2.696 0.962 0.899 0.1957 0.9567 -0.2154 Bcc 0.0256 3.433 1.225 1.145 0.8091 -0.0334 0.5867 Baa -0.0140 -7.463 -2.663 -2.489 0.7342 -0.1902 0.6518 10 H(1) Bbb -0.0094 -5.010 -1.788 -1.671 -0.6776 -0.2657 0.6858 Bcc 0.0234 12.474 4.451 4.161 -0.0427 0.9451 0.3240 Baa -0.0759 -10.189 -3.636 -3.399 -0.0898 0.7389 0.6678 11 C(13) Bbb -0.0751 -10.073 -3.594 -3.360 0.6238 0.5645 -0.5407 Bcc 0.1510 20.262 7.230 6.759 0.7764 -0.3680 0.5116 Baa -0.0110 -5.894 -2.103 -1.966 -0.4779 0.2304 0.8476 12 H(1) Bbb -0.0038 -2.046 -0.730 -0.682 0.8660 0.2850 0.4108 Bcc 0.0149 7.940 2.833 2.649 -0.1469 0.9304 -0.3357 Baa -0.0143 -7.629 -2.722 -2.545 0.8301 0.3329 -0.4474 13 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 -0.2854 0.9429 0.1719 Bcc 0.0192 10.263 3.662 3.423 0.4790 -0.0150 0.8777 Baa -0.0146 -7.775 -2.774 -2.593 0.2185 0.6557 0.7227 14 H(1) Bbb -0.0055 -2.920 -1.042 -0.974 0.1676 0.7043 -0.6898 Bcc 0.0200 10.695 3.816 3.567 0.9613 -0.2718 -0.0440 Baa -0.0031 -0.413 -0.147 -0.138 0.0447 -0.2564 0.9655 15 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 -0.6110 0.7576 0.2295 Bcc 0.0055 0.741 0.264 0.247 0.7903 0.6002 0.1228 Baa -0.0018 -0.954 -0.341 -0.318 -0.0410 -0.0163 0.9990 16 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 0.7436 -0.6683 0.0196 Bcc 0.0034 1.804 0.644 0.602 0.6673 0.7437 0.0395 Baa -0.0039 -2.075 -0.740 -0.692 -0.2816 -0.2814 0.9173 17 H(1) Bbb -0.0033 -1.751 -0.625 -0.584 -0.7056 0.7086 0.0008 Bcc 0.0072 3.826 1.365 1.276 0.6503 0.6471 0.3981 Baa -0.0017 -0.890 -0.318 -0.297 -0.1408 -0.2250 0.9641 18 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 -0.5210 0.8449 0.1211 Bcc 0.0032 1.726 0.616 0.576 0.8418 0.4853 0.2362 Baa -0.0689 4.987 1.779 1.663 -0.1613 0.8348 -0.5264 19 O(17) Bbb -0.0641 4.640 1.656 1.548 0.2331 0.5505 0.8016 Bcc 0.1330 -9.626 -3.435 -3.211 0.9590 0.0066 -0.2834 Baa -0.0072 0.517 0.185 0.173 0.6840 0.5169 0.5148 20 O(17) Bbb 0.0024 -0.176 -0.063 -0.059 -0.0152 -0.6953 0.7185 Bcc 0.0047 -0.341 -0.122 -0.114 0.7294 -0.4993 -0.4677 Baa -0.0153 -8.148 -2.907 -2.718 0.3620 0.7805 -0.5097 21 H(1) Bbb -0.0131 -6.974 -2.489 -2.326 0.6571 0.1741 0.7334 Bcc 0.0283 15.122 5.396 5.044 0.6612 -0.6004 -0.4498 Baa -1.7496 126.596 45.173 42.228 -0.5191 -0.1454 0.8423 22 O(17) Bbb -1.7395 125.872 44.914 41.986 -0.1593 0.9846 0.0718 Bcc 3.4891 -252.468 -90.087 -84.214 0.8397 0.0969 0.5343 --------------------------------------------------------------------------------- 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 -0.000171759 0.002447566 -0.002760624 2 6 -0.000903859 0.000337159 -0.000989884 3 1 -0.000499622 -0.003250116 -0.001980734 4 1 -0.003680496 0.000537243 0.001158808 5 6 -0.000154562 -0.004676076 -0.002269144 6 6 0.000626558 -0.000321155 -0.001312021 7 1 0.000177113 -0.003441141 -0.001511573 8 1 0.000316444 0.001418272 -0.002989926 9 6 -0.000390823 -0.003361106 0.000416009 10 1 0.000573421 -0.002076910 0.002810309 11 6 0.001745843 -0.000541229 -0.001184871 12 1 0.000694831 -0.003925610 -0.001306707 13 1 0.000778524 0.002087678 -0.002992347 14 1 0.003129870 0.000789978 0.002137054 15 6 -0.000444323 -0.000233657 0.001646500 16 1 -0.000164197 -0.003806200 -0.000843343 17 1 0.002051784 -0.000195810 0.002930586 18 1 -0.003322404 0.000260459 0.001891258 19 8 -0.002002082 -0.004241061 0.014286990 20 8 -0.007793182 0.011493929 -0.012841693 21 1 0.010685898 0.002375453 0.002503657 22 8 -0.001252975 0.008322336 0.003201695 ------------------------------------------------------------------- Cartesian Forces: Max 0.014286990 RMS 0.003915973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017476871 RMS 0.003135318 Search for a local minimum. Step number 1 out of a maximum of 118 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 0.00230 0.00276 0.00304 0.00321 Eigenvalues --- 0.00582 0.01061 0.03270 0.04114 0.04405 Eigenvalues --- 0.04724 0.05048 0.05455 0.05555 0.05568 Eigenvalues --- 0.05628 0.05655 0.05749 0.05778 0.06846 Eigenvalues --- 0.08614 0.09027 0.12418 0.15834 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16310 Eigenvalues --- 0.16857 0.21972 0.23321 0.25000 0.26785 Eigenvalues --- 0.27864 0.28784 0.28972 0.29088 0.33297 Eigenvalues --- 0.33891 0.34054 0.34063 0.34145 0.34213 Eigenvalues --- 0.34230 0.34289 0.34318 0.34333 0.34408 Eigenvalues --- 0.34474 0.37744 0.38545 0.49120 0.51081 RFO step: Lambda=-3.44737570D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05022371 RMS(Int)= 0.00258326 Iteration 2 RMS(Cart)= 0.00246051 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06646 -0.00363 0.00000 -0.01043 -0.01043 2.05603 R2 2.07239 -0.00379 0.00000 -0.01102 -0.01102 2.06137 R3 2.06972 -0.00386 0.00000 -0.01117 -0.01117 2.05855 R4 2.89820 -0.00695 0.00000 -0.02360 -0.02360 2.87460 R5 2.92438 -0.00703 0.00000 -0.02493 -0.02493 2.89944 R6 2.90062 -0.00709 0.00000 -0.02419 -0.02419 2.87643 R7 2.73580 -0.01033 0.00000 -0.02656 -0.02656 2.70923 R8 2.07514 -0.00374 0.00000 -0.01093 -0.01093 2.06421 R9 2.07224 -0.00328 0.00000 -0.00953 -0.00953 2.06271 R10 2.90457 -0.00620 0.00000 -0.02129 -0.02129 2.88328 R11 2.08533 -0.00350 0.00000 -0.01041 -0.01041 2.07492 R12 2.94873 -0.00733 0.00000 -0.02702 -0.02702 2.92171 R13 2.60764 -0.00886 0.00000 -0.01791 -0.01791 2.58973 R14 2.06944 -0.00416 0.00000 -0.01204 -0.01204 2.05741 R15 2.06771 -0.00369 0.00000 -0.01063 -0.01063 2.05708 R16 2.06537 -0.00386 0.00000 -0.01109 -0.01109 2.05428 R17 2.07087 -0.00387 0.00000 -0.01121 -0.01121 2.05966 R18 2.06797 -0.00352 0.00000 -0.01014 -0.01014 2.05783 R19 2.06845 -0.00378 0.00000 -0.01093 -0.01093 2.05752 R20 2.74740 -0.01748 0.00000 -0.04589 -0.04589 2.70151 R21 1.85490 -0.01119 0.00000 -0.02176 -0.02176 1.83314 A1 1.89558 0.00060 0.00000 0.00273 0.00271 1.89829 A2 1.89198 0.00068 0.00000 0.00481 0.00481 1.89679 A3 1.93122 -0.00074 0.00000 -0.00471 -0.00472 1.92650 A4 1.89327 0.00058 0.00000 0.00389 0.00389 1.89716 A5 1.92867 -0.00062 0.00000 -0.00413 -0.00414 1.92453 A6 1.92218 -0.00044 0.00000 -0.00219 -0.00219 1.91999 A7 1.92635 -0.00021 0.00000 -0.00402 -0.00404 1.92231 A8 1.93569 0.00044 0.00000 0.00056 0.00053 1.93622 A9 1.92348 -0.00018 0.00000 0.00146 0.00146 1.92494 A10 1.96443 -0.00069 0.00000 -0.00666 -0.00667 1.95775 A11 1.92898 0.00045 0.00000 0.00484 0.00486 1.93384 A12 1.78040 0.00023 0.00000 0.00468 0.00469 1.78509 A13 1.89186 -0.00039 0.00000 -0.00702 -0.00704 1.88482 A14 1.90054 0.00001 0.00000 0.00453 0.00451 1.90505 A15 2.00349 0.00046 0.00000 0.00124 0.00121 2.00470 A16 1.86656 0.00032 0.00000 0.00440 0.00442 1.87098 A17 1.90309 -0.00043 0.00000 -0.00745 -0.00747 1.89562 A18 1.89365 0.00002 0.00000 0.00461 0.00459 1.89824 A19 1.94866 -0.00028 0.00000 -0.00118 -0.00119 1.94747 A20 1.93925 -0.00102 0.00000 -0.00649 -0.00650 1.93276 A21 1.97737 0.00147 0.00000 0.00771 0.00767 1.98504 A22 1.85658 0.00081 0.00000 0.00343 0.00343 1.86001 A23 1.90286 -0.00003 0.00000 0.00438 0.00437 1.90723 A24 1.83176 -0.00102 0.00000 -0.00835 -0.00833 1.82343 A25 1.89201 -0.00063 0.00000 -0.00437 -0.00438 1.88763 A26 1.92661 -0.00066 0.00000 -0.00425 -0.00426 1.92235 A27 1.92642 -0.00004 0.00000 0.00044 0.00044 1.92686 A28 1.90560 0.00047 0.00000 0.00143 0.00141 1.90701 A29 1.90691 0.00039 0.00000 0.00282 0.00282 1.90973 A30 1.90606 0.00049 0.00000 0.00396 0.00396 1.91001 A31 1.91834 -0.00048 0.00000 -0.00286 -0.00286 1.91547 A32 1.95080 -0.00076 0.00000 -0.00493 -0.00493 1.94587 A33 1.92141 -0.00057 0.00000 -0.00330 -0.00330 1.91811 A34 1.89658 0.00061 0.00000 0.00339 0.00339 1.89997 A35 1.89098 0.00059 0.00000 0.00412 0.00412 1.89510 A36 1.88437 0.00068 0.00000 0.00403 0.00403 1.88839 A37 1.92109 -0.00421 0.00000 -0.01659 -0.01659 1.90450 A38 1.72324 -0.00040 0.00000 -0.00244 -0.00244 1.72080 D1 1.05988 0.00026 0.00000 0.00278 0.00278 1.06266 D2 -3.03401 -0.00047 0.00000 -0.00838 -0.00838 -3.04239 D3 -1.07563 -0.00005 0.00000 -0.00161 -0.00161 -1.07724 D4 -1.04034 0.00040 0.00000 0.00515 0.00515 -1.03519 D5 1.14896 -0.00033 0.00000 -0.00601 -0.00602 1.14295 D6 3.10734 0.00009 0.00000 0.00076 0.00076 3.10810 D7 -3.13181 0.00035 0.00000 0.00434 0.00434 -3.12747 D8 -0.94251 -0.00037 0.00000 -0.00682 -0.00682 -0.94933 D9 1.01587 0.00005 0.00000 -0.00004 -0.00004 1.01583 D10 1.19610 0.00004 0.00000 -0.02953 -0.02952 1.16658 D11 -0.82859 -0.00013 0.00000 -0.03336 -0.03334 -0.86194 D12 -2.95499 -0.00049 0.00000 -0.04363 -0.04362 -2.99861 D13 -0.97683 0.00014 0.00000 -0.02231 -0.02233 -0.99916 D14 -3.00152 -0.00004 0.00000 -0.02615 -0.02615 -3.02767 D15 1.15527 -0.00040 0.00000 -0.03641 -0.03643 1.11884 D16 -2.95482 -0.00002 0.00000 -0.02714 -0.02714 -2.98196 D17 1.30367 -0.00020 0.00000 -0.03097 -0.03096 1.27271 D18 -0.82273 -0.00056 0.00000 -0.04124 -0.04124 -0.86396 D19 -1.09237 0.00015 0.00000 0.00443 0.00444 -1.08793 D20 3.08339 0.00020 0.00000 0.00534 0.00534 3.08873 D21 0.98929 0.00022 0.00000 0.00569 0.00569 0.99498 D22 1.07541 -0.00031 0.00000 -0.00537 -0.00537 1.07004 D23 -1.03202 -0.00025 0.00000 -0.00447 -0.00446 -1.03648 D24 -3.12612 -0.00023 0.00000 -0.00412 -0.00412 -3.13024 D25 -3.14037 0.00004 0.00000 -0.00003 -0.00003 -3.14040 D26 1.03539 0.00009 0.00000 0.00088 0.00087 1.03626 D27 -1.05871 0.00011 0.00000 0.00123 0.00122 -1.05749 D28 1.08186 -0.00034 0.00000 -0.01044 -0.01044 1.07142 D29 -1.05209 -0.00025 0.00000 -0.00961 -0.00960 -1.06169 D30 3.13862 0.00021 0.00000 -0.00669 -0.00670 3.13193 D31 -1.09453 0.00028 0.00000 0.04136 0.04136 -1.05317 D32 3.11905 0.00012 0.00000 0.04212 0.04211 -3.12203 D33 1.06196 0.00115 0.00000 0.05213 0.05215 1.11411 D34 1.03147 -0.00023 0.00000 0.02745 0.02745 1.05893 D35 -1.03814 -0.00039 0.00000 0.02821 0.02820 -1.00993 D36 -3.09523 0.00064 0.00000 0.03822 0.03825 -3.05698 D37 3.05852 -0.00007 0.00000 0.03116 0.03115 3.08967 D38 0.98891 -0.00023 0.00000 0.03192 0.03190 1.02081 D39 -1.06818 0.00080 0.00000 0.04194 0.04195 -1.02623 D40 1.05116 -0.00042 0.00000 -0.00313 -0.00314 1.04802 D41 -1.03527 -0.00021 0.00000 0.00034 0.00032 -1.03495 D42 3.13908 -0.00036 0.00000 -0.00212 -0.00213 3.13694 D43 -1.07311 0.00000 0.00000 -0.00007 -0.00006 -1.07317 D44 3.12365 0.00021 0.00000 0.00340 0.00339 3.12704 D45 1.01481 0.00006 0.00000 0.00094 0.00094 1.01575 D46 -3.08857 0.00014 0.00000 -0.00272 -0.00270 -3.09127 D47 1.10819 0.00035 0.00000 0.00074 0.00075 1.10895 D48 -1.00065 0.00020 0.00000 -0.00171 -0.00170 -1.00234 D49 1.71554 -0.00163 0.00000 -0.17614 -0.17614 1.53940 Item Value Threshold Converged? Maximum Force 0.017477 0.000450 NO RMS Force 0.003135 0.000300 NO Maximum Displacement 0.235367 0.001800 NO RMS Displacement 0.050692 0.001200 NO Predicted change in Energy=-1.832941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.991285 -0.314832 1.811046 2 6 0 2.123587 0.459978 1.058768 3 1 0 2.096529 1.433807 1.549516 4 1 0 3.099701 0.330733 0.592771 5 6 0 1.028561 0.369435 0.006777 6 6 0 -0.346527 0.571158 0.656835 7 1 0 -0.403081 1.602004 1.013699 8 1 0 -0.428205 -0.077847 1.530668 9 6 0 -1.535459 0.308237 -0.262553 10 1 0 -1.527476 0.976035 -1.134097 11 6 0 -2.867864 0.565923 0.478206 12 1 0 -2.881220 1.605795 0.800428 13 1 0 -2.943192 -0.081265 1.350236 14 1 0 -3.710823 0.381562 -0.182979 15 6 0 1.278991 1.355648 -1.125297 16 1 0 1.257743 2.374173 -0.737877 17 1 0 0.529284 1.261593 -1.909462 18 1 0 2.257384 1.172645 -1.566581 19 8 0 1.091804 -0.893233 -0.669286 20 8 0 0.884906 -1.942931 0.278883 21 1 0 -0.083031 -1.989414 0.234783 22 8 0 -1.626294 -0.991003 -0.688930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088006 0.000000 3 H 1.771218 1.090830 0.000000 4 H 1.769050 1.089338 1.771578 0.000000 5 C 2.156489 1.521172 2.157194 2.152791 0.000000 6 C 2.753642 2.505070 2.740359 3.455199 1.534320 7 H 3.169070 2.773140 2.561921 3.750039 2.140728 8 H 2.447183 2.650205 2.942744 3.673243 2.155104 9 C 4.138351 3.893267 4.212106 4.713470 2.578853 10 H 4.766748 4.290132 4.532632 4.980890 2.864068 11 C 5.115029 5.026217 5.152294 5.973297 3.929756 12 H 5.333990 5.140790 5.036735 6.118850 4.176704 13 H 4.961448 5.103935 5.266304 6.104102 4.216971 14 H 6.080719 5.965604 6.150943 6.854752 4.743198 15 C 3.452532 2.507131 2.798053 2.705031 1.522144 16 H 3.777015 2.764373 2.611516 3.055991 2.150815 17 H 4.297063 3.463348 3.801374 3.706038 2.171910 18 H 3.700238 2.723647 3.131156 2.465992 2.151884 19 O 2.701049 2.425268 3.368631 2.668808 1.433664 20 O 2.494455 2.813632 3.805904 3.189576 2.332749 21 H 3.097034 3.398181 4.265847 3.954874 2.617594 22 O 4.449041 4.384222 4.974913 5.071960 3.063178 6 7 8 9 10 6 C 0.000000 7 H 1.092334 0.000000 8 H 1.091541 1.757779 0.000000 9 C 1.525765 2.141245 2.142594 0.000000 10 H 2.183118 2.503823 3.069208 1.098002 0.000000 11 C 2.527662 2.726788 2.733871 1.546101 2.136434 12 H 2.741488 2.487302 3.063524 2.150501 2.443687 13 H 2.765706 3.065750 2.521454 2.175894 3.048614 14 H 3.472711 3.723262 3.731384 2.178054 2.454593 15 C 2.536480 2.732281 3.467503 3.124505 2.832039 16 H 2.787431 2.534285 3.741807 3.506566 3.141533 17 H 2.798147 3.087078 3.813840 2.807910 2.216528 18 H 3.476452 3.730987 4.285915 4.102846 3.814559 19 O 2.443734 3.360554 2.795546 2.917443 3.251283 20 O 2.824875 3.842581 2.601877 3.349489 4.041839 21 H 2.608465 3.688825 2.335070 2.763348 3.571294 22 O 2.426775 3.334499 2.682515 1.370429 2.019202 11 12 13 14 15 11 C 0.000000 12 H 1.088732 0.000000 13 H 1.088561 1.775472 0.000000 14 H 1.087076 1.775972 1.776011 0.000000 15 C 4.515672 4.591116 5.100963 5.170596 0.000000 16 H 4.665754 4.481942 5.295022 5.381920 1.089926 17 H 4.210170 4.369613 4.948433 4.661942 1.088955 18 H 5.551345 5.674116 6.093120 6.177351 1.088794 19 O 4.373196 4.918345 4.584644 4.992677 2.302271 20 O 4.518558 5.200881 4.389525 5.170814 3.606612 21 H 3.787387 4.590789 3.614664 4.353956 3.859322 22 O 2.308186 3.245980 2.592305 2.546602 3.760036 16 17 18 19 20 16 H 0.000000 17 H 1.772315 0.000000 18 H 1.769096 1.764032 0.000000 19 O 3.272336 2.549067 2.536053 0.000000 20 O 4.450865 3.896704 3.872499 1.429580 0.000000 21 H 4.667402 3.942304 4.326785 1.843690 0.970055 22 O 4.432209 3.348194 4.531512 2.719927 2.854638 21 22 21 H 0.000000 22 O 2.057117 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 -2.006545 0.281398 1.802681 2 6 0 -2.121201 -0.495732 1.049900 3 1 0 -2.081915 -1.468808 1.541316 4 1 0 -3.096021 -0.382351 0.577113 5 6 0 -1.020529 -0.388047 0.005444 6 6 0 0.353096 -0.567423 0.665078 7 1 0 0.423713 -1.597087 1.022845 8 1 0 0.418314 0.083156 1.539124 9 6 0 1.543979 -0.285822 -0.246218 10 1 0 1.552731 -0.954007 -1.117458 11 6 0 2.875198 -0.521803 0.503847 12 1 0 2.903008 -1.561198 0.826681 13 1 0 2.934109 0.126856 1.376049 14 1 0 3.719638 -0.324201 -0.151599 15 6 0 -1.247280 -1.378599 -1.127831 16 1 0 -1.212371 -2.396499 -0.739758 17 1 0 -0.493778 -1.272837 -1.906852 18 1 0 -2.225410 -1.211493 -1.575948 19 8 0 -1.099348 0.873176 -0.671678 20 8 0 -0.915871 1.926434 0.277365 21 1 0 0.051477 1.988425 0.239920 22 8 0 1.616902 1.014540 -0.672616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3211796 1.2006642 1.0264503 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 515.8089381722 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 = 515.7941049084 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.96D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001307 0.003550 -0.008645 Ang= 1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.016922326 A.U. after 19 cycles NFock= 19 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000311371 0.000312723 0.000086827 2 6 0.000515181 0.000700784 0.000823530 3 1 0.000185896 -0.000102618 -0.000000289 4 1 0.000082726 -0.000015877 0.000196529 5 6 0.001530977 -0.000517311 -0.002940219 6 6 -0.000241351 0.001501875 -0.001038231 7 1 0.000113203 -0.000332869 0.000604114 8 1 -0.000427509 0.000370348 0.000456045 9 6 -0.000487452 -0.001966340 -0.000589316 10 1 0.000052572 0.000152087 0.000022815 11 6 -0.000698287 0.000241760 -0.000217803 12 1 -0.000265259 0.000001825 0.000156202 13 1 -0.000167020 0.000067193 0.000100720 14 1 -0.000186994 0.000056242 0.000301334 15 6 -0.000120272 0.001288794 0.000150183 16 1 0.000043720 0.000119431 -0.000384926 17 1 0.000486605 0.000110287 -0.000187447 18 1 -0.000049230 0.000097902 -0.000083399 19 8 0.000697876 -0.002097663 0.005369430 20 8 -0.003783804 0.004140942 -0.004703047 21 1 0.000550429 -0.005257494 -0.000342964 22 8 0.001856623 0.001127979 0.002219912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005369430 RMS 0.001507084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012399283 RMS 0.001738334 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.15D-04 DEPred=-1.83D-03 R= 4.45D-01 Trust test= 4.45D-01 RLast= 2.52D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00242 0.00272 0.00304 0.00321 Eigenvalues --- 0.00914 0.01225 0.03363 0.04096 0.04444 Eigenvalues --- 0.04749 0.05030 0.05501 0.05572 0.05616 Eigenvalues --- 0.05657 0.05687 0.05736 0.05816 0.06799 Eigenvalues --- 0.08615 0.08976 0.12368 0.14985 0.15824 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16597 Eigenvalues --- 0.16756 0.21135 0.22048 0.23353 0.27105 Eigenvalues --- 0.28138 0.28706 0.29032 0.31090 0.33354 Eigenvalues --- 0.33905 0.34044 0.34092 0.34164 0.34219 Eigenvalues --- 0.34260 0.34295 0.34315 0.34386 0.34448 Eigenvalues --- 0.34692 0.35872 0.40142 0.48028 0.50657 RFO step: Lambda=-3.68854607D-03 EMin= 2.29999929D-03 Quartic linear search produced a step of -0.34509. Iteration 1 RMS(Cart)= 0.08932158 RMS(Int)= 0.01808356 Iteration 2 RMS(Cart)= 0.03075871 RMS(Int)= 0.00280407 Iteration 3 RMS(Cart)= 0.00269923 RMS(Int)= 0.00002229 Iteration 4 RMS(Cart)= 0.00001226 RMS(Int)= 0.00002096 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 -0.00020 0.00360 -0.01634 -0.01274 2.04329 R2 2.06137 -0.00010 0.00380 -0.01705 -0.01325 2.04812 R3 2.05855 -0.00001 0.00385 -0.01710 -0.01324 2.04531 R4 2.87460 0.00161 0.00814 -0.03228 -0.02414 2.85046 R5 2.89944 0.00142 0.00860 -0.03461 -0.02600 2.87344 R6 2.87643 0.00148 0.00835 -0.03347 -0.02513 2.85131 R7 2.70923 0.00257 0.00917 -0.03613 -0.02696 2.68227 R8 2.06421 -0.00012 0.00377 -0.01696 -0.01319 2.05103 R9 2.06271 0.00018 0.00329 -0.01422 -0.01093 2.05178 R10 2.88328 -0.00122 0.00735 -0.03539 -0.02805 2.85523 R11 2.07492 0.00008 0.00359 -0.01576 -0.01217 2.06275 R12 2.92171 0.00136 0.00933 -0.03779 -0.02847 2.89324 R13 2.58973 -0.00188 0.00618 -0.03008 -0.02390 2.56584 R14 2.05741 0.00005 0.00415 -0.01830 -0.01415 2.04326 R15 2.05708 0.00005 0.00367 -0.01616 -0.01249 2.04459 R16 2.05428 -0.00005 0.00383 -0.01706 -0.01323 2.04104 R17 2.05966 -0.00003 0.00387 -0.01719 -0.01332 2.04634 R18 2.05783 -0.00021 0.00350 -0.01593 -0.01243 2.04540 R19 2.05752 -0.00003 0.00377 -0.01676 -0.01299 2.04453 R20 2.70151 -0.00206 0.01583 -0.07394 -0.05811 2.64341 R21 1.83314 -0.00028 0.00751 -0.03375 -0.02624 1.80690 A1 1.89829 -0.00029 -0.00094 0.00308 0.00213 1.90043 A2 1.89679 -0.00031 -0.00166 0.00614 0.00448 1.90127 A3 1.92650 0.00050 0.00163 -0.00485 -0.00323 1.92327 A4 1.89716 -0.00020 -0.00134 0.00467 0.00332 1.90048 A5 1.92453 0.00010 0.00143 -0.00593 -0.00451 1.92003 A6 1.91999 0.00017 0.00076 -0.00272 -0.00196 1.91803 A7 1.92231 -0.00119 0.00139 -0.01133 -0.01003 1.91228 A8 1.93622 -0.00029 -0.00018 -0.00409 -0.00437 1.93185 A9 1.92494 0.00101 -0.00050 0.00896 0.00849 1.93342 A10 1.95775 0.00085 0.00230 -0.00907 -0.00686 1.95090 A11 1.93384 0.00065 -0.00168 0.01403 0.01238 1.94622 A12 1.78509 -0.00094 -0.00162 0.00322 0.00164 1.78673 A13 1.88482 -0.00041 0.00243 -0.00622 -0.00379 1.88103 A14 1.90505 0.00049 -0.00156 0.00436 0.00281 1.90786 A15 2.00470 0.00035 -0.00042 0.00395 0.00355 2.00824 A16 1.87098 -0.00029 -0.00153 0.00203 0.00050 1.87148 A17 1.89562 0.00116 0.00258 0.00138 0.00397 1.89959 A18 1.89824 -0.00133 -0.00158 -0.00555 -0.00712 1.89112 A19 1.94747 0.00030 0.00041 0.00123 0.00165 1.94912 A20 1.93276 0.00146 0.00224 -0.00657 -0.00437 1.92839 A21 1.98504 -0.00266 -0.00265 -0.00211 -0.00481 1.98023 A22 1.86001 -0.00071 -0.00118 0.00672 0.00555 1.86556 A23 1.90723 0.00094 -0.00151 0.01165 0.01017 1.91740 A24 1.82343 0.00082 0.00287 -0.01096 -0.00815 1.81528 A25 1.88763 0.00033 0.00151 -0.00521 -0.00371 1.88392 A26 1.92235 0.00013 0.00147 -0.00603 -0.00457 1.91778 A27 1.92686 0.00042 -0.00015 0.00247 0.00232 1.92918 A28 1.90701 -0.00027 -0.00049 0.00089 0.00039 1.90740 A29 1.90973 -0.00032 -0.00097 0.00316 0.00219 1.91192 A30 1.91001 -0.00029 -0.00137 0.00465 0.00329 1.91330 A31 1.91547 0.00051 0.00099 -0.00178 -0.00079 1.91468 A32 1.94587 0.00045 0.00170 -0.00551 -0.00381 1.94206 A33 1.91811 -0.00004 0.00114 -0.00568 -0.00454 1.91357 A34 1.89997 -0.00035 -0.00117 0.00456 0.00340 1.90336 A35 1.89510 -0.00026 -0.00142 0.00501 0.00359 1.89869 A36 1.88839 -0.00035 -0.00139 0.00384 0.00244 1.89083 A37 1.90450 0.01240 0.00573 0.00830 0.01403 1.91853 A38 1.72080 0.00666 0.00084 0.02429 0.02514 1.74594 D1 1.06266 0.00018 -0.00096 0.00602 0.00505 1.06770 D2 -3.04239 0.00020 0.00289 -0.01673 -0.01382 -3.05621 D3 -1.07724 -0.00052 0.00055 -0.01004 -0.00948 -1.08671 D4 -1.03519 0.00015 -0.00178 0.00914 0.00734 -1.02785 D5 1.14295 0.00018 0.00208 -0.01362 -0.01152 1.13142 D6 3.10810 -0.00054 -0.00026 -0.00692 -0.00718 3.10092 D7 -3.12747 0.00022 -0.00150 0.00883 0.00731 -3.12016 D8 -0.94933 0.00025 0.00235 -0.01392 -0.01156 -0.96088 D9 1.01583 -0.00047 0.00002 -0.00723 -0.00721 1.00861 D10 1.16658 -0.00029 0.01019 0.05579 0.06601 1.23259 D11 -0.86194 0.00002 0.01151 0.05447 0.06600 -0.79594 D12 -2.99861 0.00113 0.01505 0.05558 0.07066 -2.92795 D13 -0.99916 0.00036 0.00771 0.07601 0.08369 -0.91546 D14 -3.02767 0.00066 0.00903 0.07469 0.08369 -2.94399 D15 1.11884 0.00178 0.01257 0.07580 0.08834 1.20718 D16 -2.98196 0.00061 0.00937 0.06885 0.07822 -2.90374 D17 1.27271 0.00092 0.01069 0.06753 0.07821 1.35092 D18 -0.86396 0.00204 0.01423 0.06865 0.08287 -0.78109 D19 -1.08793 0.00057 -0.00153 0.00505 0.00352 -1.08442 D20 3.08873 0.00037 -0.00184 0.00410 0.00226 3.09099 D21 0.99498 0.00054 -0.00196 0.00661 0.00464 0.99962 D22 1.07004 -0.00058 0.00185 -0.01941 -0.01755 1.05249 D23 -1.03648 -0.00077 0.00154 -0.02035 -0.01881 -1.05529 D24 -3.13024 -0.00060 0.00142 -0.01785 -0.01643 3.13652 D25 -3.14040 0.00003 0.00001 -0.00528 -0.00527 3.13752 D26 1.03626 -0.00016 -0.00030 -0.00622 -0.00652 1.02974 D27 -1.05749 0.00001 -0.00042 -0.00371 -0.00414 -1.06163 D28 1.07142 0.00207 0.00360 0.08886 0.09250 1.16393 D29 -1.06169 0.00246 0.00331 0.08760 0.09088 -0.97082 D30 3.13193 0.00169 0.00231 0.08983 0.09213 -3.05913 D31 -1.05317 0.00020 -0.01427 0.04805 0.03377 -1.01940 D32 -3.12203 -0.00006 -0.01453 0.04313 0.02861 -3.09342 D33 1.11411 -0.00037 -0.01800 0.06300 0.04499 1.15909 D34 1.05893 0.00077 -0.00947 0.04370 0.03423 1.09316 D35 -1.00993 0.00051 -0.00973 0.03879 0.02907 -0.98086 D36 -3.05698 0.00020 -0.01320 0.05866 0.04545 -3.01153 D37 3.08967 0.00034 -0.01075 0.04385 0.03310 3.12277 D38 1.02081 0.00008 -0.01101 0.03893 0.02794 1.04875 D39 -1.02623 -0.00023 -0.01447 0.05880 0.04432 -0.98192 D40 1.04802 0.00086 0.00108 0.00308 0.00416 1.05218 D41 -1.03495 0.00091 -0.00011 0.00866 0.00854 -1.02642 D42 3.13694 0.00092 0.00074 0.00518 0.00591 -3.14033 D43 -1.07317 0.00009 0.00002 0.00119 0.00122 -1.07195 D44 3.12704 0.00014 -0.00117 0.00678 0.00560 3.13264 D45 1.01575 0.00015 -0.00033 0.00330 0.00297 1.01873 D46 -3.09127 -0.00103 0.00093 -0.00986 -0.00891 -3.10018 D47 1.10895 -0.00098 -0.00026 -0.00428 -0.00453 1.10442 D48 -1.00234 -0.00097 0.00059 -0.00775 -0.00715 -1.00950 D49 1.53940 0.00696 0.06078 0.31404 0.37482 1.91422 Item Value Threshold Converged? Maximum Force 0.012399 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.700371 0.001800 NO RMS Displacement 0.103913 0.001200 NO Predicted change in Energy=-2.551930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.949838 -0.293141 1.821724 2 6 0 2.097730 0.472557 1.072750 3 1 0 2.064587 1.443777 1.552640 4 1 0 3.071901 0.338155 0.620684 5 6 0 1.024756 0.381899 0.016447 6 6 0 -0.337818 0.601904 0.654481 7 1 0 -0.406318 1.647525 0.937292 8 1 0 -0.405855 0.016940 1.566652 9 6 0 -1.518576 0.255246 -0.222177 10 1 0 -1.513928 0.829562 -1.150426 11 6 0 -2.831889 0.579456 0.494878 12 1 0 -2.840943 1.638967 0.710394 13 1 0 -2.891117 0.025593 1.422426 14 1 0 -3.676498 0.330739 -0.130691 15 6 0 1.287504 1.366672 -1.096121 16 1 0 1.261753 2.375781 -0.704133 17 1 0 0.551042 1.274725 -1.883972 18 1 0 2.265327 1.182805 -1.521095 19 8 0 1.087740 -0.864593 -0.659557 20 8 0 0.756187 -1.900911 0.219560 21 1 0 -0.094282 -2.155195 -0.135837 22 8 0 -1.614539 -1.070264 -0.500366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081262 0.000000 3 H 1.761379 1.083818 0.000000 4 H 1.760697 1.082329 1.762278 0.000000 5 C 2.137868 1.508399 2.137457 2.134905 0.000000 6 C 2.719730 2.474585 2.699442 3.420072 1.520559 7 H 3.178030 2.769324 2.554513 3.729973 2.120787 8 H 2.389666 2.592193 2.852918 3.618400 2.140789 9 C 4.063023 3.847301 4.171527 4.667951 2.557640 10 H 4.700193 4.256059 4.526543 4.940460 2.829649 11 C 5.038538 4.964525 5.083443 5.910059 3.891226 12 H 5.283908 5.087466 4.981135 6.054906 4.123762 13 H 4.867841 5.021020 5.156278 6.024788 4.175859 14 H 5.988055 5.900007 6.085434 6.790103 4.703834 15 C 3.421620 2.481916 2.761474 2.681294 1.508848 16 H 3.738523 2.734672 2.570253 3.030461 2.133300 17 H 4.259932 3.431898 3.758949 3.674942 2.152473 18 H 3.667750 2.694545 3.091319 2.439511 2.131784 19 O 2.688219 2.410173 3.343145 2.650003 1.419398 20 O 2.564500 2.856750 3.830921 3.246052 2.307511 21 H 3.387878 3.629143 4.523745 4.100468 2.777100 22 O 4.324442 4.316935 4.906241 5.020270 3.056428 6 7 8 9 10 6 C 0.000000 7 H 1.085356 0.000000 8 H 1.085757 1.747828 0.000000 9 C 1.510924 2.126012 2.120106 0.000000 10 H 2.166277 2.500886 3.044782 1.091562 0.000000 11 C 2.499274 2.686987 2.711230 1.531036 2.122876 12 H 2.710030 2.445191 3.048574 2.129090 2.424615 13 H 2.727858 3.006701 2.489459 2.154374 3.026976 14 H 3.440466 3.683557 3.698182 2.161179 2.442415 15 C 2.508217 2.661330 3.432143 3.142154 2.852974 16 H 2.747927 2.450937 3.674441 3.529757 3.208485 17 H 2.772456 3.002507 3.795324 2.843277 2.236149 18 H 3.441939 3.660235 4.246015 4.106760 3.813784 19 O 2.430951 3.330596 2.822044 2.870231 3.143214 20 O 2.765879 3.802362 2.615942 3.165232 3.806017 21 H 2.878456 3.963541 2.777358 2.801124 3.457393 22 O 2.399965 3.303488 2.629732 1.357783 2.010482 11 12 13 14 15 11 C 0.000000 12 H 1.081246 0.000000 13 H 1.081951 1.764223 0.000000 14 H 1.080074 1.765513 1.766949 0.000000 15 C 4.485576 4.514612 5.059887 5.162028 0.000000 16 H 4.628426 4.401807 5.224172 5.375626 1.082875 17 H 4.193633 4.285904 4.933667 4.673029 1.082377 18 H 5.514508 5.591210 6.049163 6.161536 1.081918 19 O 4.333762 4.855835 4.578033 4.940291 2.282332 20 O 4.370619 5.070602 4.296642 4.975101 3.562361 21 H 3.920537 4.759824 3.873798 4.360294 3.903208 22 O 2.279041 3.210909 2.554933 2.520147 3.836070 16 17 18 19 20 16 H 0.000000 17 H 1.763365 0.000000 18 H 1.760051 1.754680 0.000000 19 O 3.245350 2.522682 2.514121 0.000000 20 O 4.404419 3.814656 3.849246 1.398831 0.000000 21 H 4.763564 3.903431 4.316126 1.826776 0.956172 22 O 4.493306 3.478949 4.601257 2.714765 2.613160 21 22 21 H 0.000000 22 O 1.902929 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 -1.925102 0.264119 1.844412 2 6 0 -2.099374 -0.469711 1.069654 3 1 0 -2.080136 -1.458742 1.512496 4 1 0 -3.076608 -0.298428 0.637088 5 6 0 -1.039327 -0.361532 0.002011 6 6 0 0.326934 -0.633308 0.611574 7 1 0 0.377243 -1.689999 0.854209 8 1 0 0.419805 -0.084532 1.543823 9 6 0 1.502596 -0.278326 -0.268594 10 1 0 1.473097 -0.817163 -1.217431 11 6 0 2.818498 -0.656166 0.416759 12 1 0 2.808164 -1.722984 0.592497 13 1 0 2.902118 -0.138859 1.363342 14 1 0 3.659498 -0.401551 -0.211294 15 6 0 -1.338030 -1.298222 -1.142546 16 1 0 -1.328187 -2.321655 -0.788841 17 1 0 -0.610675 -1.191917 -1.937024 18 1 0 -2.317498 -1.078462 -1.546148 19 8 0 -1.085283 0.910497 -0.626099 20 8 0 -0.719914 1.906037 0.286116 21 1 0 0.130770 2.155947 -0.071859 22 8 0 1.622663 1.054442 -0.498568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628439 1.2444229 1.0448564 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 521.5609375662 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 = 521.5462204591 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.87D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 -0.021690 -0.006058 0.018530 Ang= -3.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -462.012396688 A.U. after 23 cycles NFock= 23 Conv=0.28D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 0.000225061 -0.003261873 0.003937313 2 6 0.002453252 -0.000777978 0.001552926 3 1 0.000551895 0.003717326 0.002725395 4 1 0.004829759 -0.000493819 -0.001054676 5 6 -0.001460459 0.001494864 -0.000962287 6 6 -0.000432528 0.000732273 0.003442548 7 1 -0.000355548 0.004361183 0.001798209 8 1 -0.000669150 -0.002118910 0.002849503 9 6 0.001699517 -0.001393158 0.000019478 10 1 -0.000493197 0.001936070 -0.004583258 11 6 -0.003907175 0.001318171 0.001154305 12 1 -0.000903713 0.005008904 0.001304850 13 1 -0.000929059 -0.002054084 0.003891373 14 1 -0.004229370 -0.000897270 -0.002159054 15 6 0.000726138 0.002349440 -0.001968068 16 1 0.000392518 0.004565696 0.000729272 17 1 -0.002605250 0.000308063 -0.003729795 18 1 0.004152749 0.000034142 -0.002824101 19 8 0.003556815 0.005372504 -0.012359835 20 8 0.013454165 -0.014545205 0.012048140 21 1 -0.009687580 -0.001650725 0.002510546 22 8 -0.006368838 -0.004005616 -0.008322783 ------------------------------------------------------------------- Cartesian Forces: Max 0.014545205 RMS 0.004425056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020253765 RMS 0.005133682 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.53D-03 DEPred=-2.55D-03 R=-1.77D+00 Trust test=-1.77D+00 RLast= 4.97D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76703. Iteration 1 RMS(Cart)= 0.06695408 RMS(Int)= 0.01043493 Iteration 2 RMS(Cart)= 0.01736579 RMS(Int)= 0.00090934 Iteration 3 RMS(Cart)= 0.00091935 RMS(Int)= 0.00000419 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000403 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04329 0.00501 0.00978 0.00000 0.00978 2.05306 R2 2.04812 0.00452 0.01016 0.00000 0.01016 2.05828 R3 2.04531 0.00485 0.01016 0.00000 0.01016 2.05546 R4 2.85046 0.01070 0.01851 0.00000 0.01851 2.86897 R5 2.87344 0.01503 0.01995 0.00000 0.01995 2.89339 R6 2.85131 0.01095 0.01927 0.00000 0.01927 2.87058 R7 2.68227 0.00878 0.02068 0.00000 0.02068 2.70295 R8 2.05103 0.00469 0.01011 0.00000 0.01011 2.06114 R9 2.05178 0.00358 0.00839 0.00000 0.00839 2.06017 R10 2.85523 0.01689 0.02151 0.00000 0.02151 2.87674 R11 2.06275 0.00491 0.00933 0.00000 0.00933 2.07209 R12 2.89324 0.01123 0.02184 0.00000 0.02184 2.91508 R13 2.56584 0.00607 0.01833 0.00000 0.01833 2.58417 R14 2.04326 0.00518 0.01085 0.00000 0.01085 2.05411 R15 2.04459 0.00444 0.00958 0.00000 0.00958 2.05417 R16 2.04104 0.00476 0.01015 0.00000 0.01015 2.05119 R17 2.04634 0.00451 0.01022 0.00000 0.01022 2.05656 R18 2.04540 0.00446 0.00953 0.00000 0.00953 2.05493 R19 2.04453 0.00486 0.00997 0.00000 0.00997 2.05450 R20 2.64341 0.02025 0.04457 0.00000 0.04457 2.68798 R21 1.80690 0.00812 0.02012 0.00000 0.02012 1.82703 A1 1.90043 -0.00109 -0.00164 0.00000 -0.00163 1.89879 A2 1.90127 -0.00112 -0.00344 0.00000 -0.00344 1.89783 A3 1.92327 0.00103 0.00248 0.00000 0.00248 1.92575 A4 1.90048 -0.00103 -0.00255 0.00000 -0.00255 1.89793 A5 1.92003 0.00105 0.00346 0.00000 0.00346 1.92349 A6 1.91803 0.00111 0.00150 0.00000 0.00150 1.91953 A7 1.91228 0.00335 0.00769 0.00000 0.00771 1.91999 A8 1.93185 0.00081 0.00335 0.00000 0.00337 1.93522 A9 1.93342 -0.00588 -0.00651 0.00000 -0.00652 1.92691 A10 1.95090 -0.00484 0.00526 0.00000 0.00527 1.95617 A11 1.94622 0.00314 -0.00950 0.00000 -0.00950 1.93672 A12 1.78673 0.00318 -0.00126 0.00000 -0.00126 1.78546 A13 1.88103 -0.00224 0.00291 0.00000 0.00291 1.88394 A14 1.90786 -0.00308 -0.00216 0.00000 -0.00216 1.90571 A15 2.00824 0.00949 -0.00272 0.00000 -0.00272 2.00552 A16 1.87148 0.00127 -0.00038 0.00000 -0.00038 1.87110 A17 1.89959 -0.00668 -0.00305 0.00000 -0.00305 1.89654 A18 1.89112 0.00075 0.00546 0.00000 0.00546 1.89658 A19 1.94912 -0.00164 -0.00127 0.00000 -0.00127 1.94785 A20 1.92839 -0.00212 0.00335 0.00000 0.00336 1.93175 A21 1.98023 0.00876 0.00369 0.00000 0.00370 1.98393 A22 1.86556 0.00073 -0.00426 0.00000 -0.00426 1.86130 A23 1.91740 -0.00334 -0.00780 0.00000 -0.00780 1.90960 A24 1.81528 -0.00289 0.00625 0.00000 0.00626 1.82154 A25 1.88392 0.00102 0.00284 0.00000 0.00284 1.88677 A26 1.91778 0.00067 0.00350 0.00000 0.00350 1.92129 A27 1.92918 0.00078 -0.00178 0.00000 -0.00178 1.92740 A28 1.90740 -0.00074 -0.00030 0.00000 -0.00030 1.90710 A29 1.91192 -0.00088 -0.00168 0.00000 -0.00168 1.91024 A30 1.91330 -0.00084 -0.00252 0.00000 -0.00252 1.91078 A31 1.91468 0.00104 0.00061 0.00000 0.00061 1.91529 A32 1.94206 0.00084 0.00292 0.00000 0.00293 1.94498 A33 1.91357 0.00137 0.00348 0.00000 0.00349 1.91706 A34 1.90336 -0.00095 -0.00260 0.00000 -0.00260 1.90076 A35 1.89869 -0.00121 -0.00275 0.00000 -0.00275 1.89594 A36 1.89083 -0.00118 -0.00187 0.00000 -0.00187 1.88896 A37 1.91853 -0.00213 -0.01076 0.00000 -0.01076 1.90777 A38 1.74594 0.00675 -0.01928 0.00000 -0.01928 1.72666 D1 1.06770 0.00191 -0.00387 0.00000 -0.00387 1.06384 D2 -3.05621 -0.00135 0.01060 0.00000 0.01060 -3.04561 D3 -1.08671 -0.00039 0.00727 0.00000 0.00727 -1.07944 D4 -1.02785 0.00195 -0.00563 0.00000 -0.00563 -1.03348 D5 1.13142 -0.00131 0.00884 0.00000 0.00884 1.14026 D6 3.10092 -0.00035 0.00551 0.00000 0.00551 3.10643 D7 -3.12016 0.00187 -0.00561 0.00000 -0.00560 -3.12576 D8 -0.96088 -0.00139 0.00886 0.00000 0.00886 -0.95202 D9 1.00861 -0.00043 0.00553 0.00000 0.00553 1.01414 D10 1.23259 -0.00150 -0.05063 0.00000 -0.05064 1.18195 D11 -0.79594 -0.00015 -0.05062 0.00000 -0.05063 -0.84657 D12 -2.92795 -0.00547 -0.05420 0.00000 -0.05420 -2.98215 D13 -0.91546 -0.00159 -0.06420 0.00000 -0.06419 -0.97965 D14 -2.94399 -0.00024 -0.06419 0.00000 -0.06418 -3.00817 D15 1.20718 -0.00556 -0.06776 0.00000 -0.06776 1.13943 D16 -2.90374 -0.00450 -0.06000 0.00000 -0.06000 -2.96374 D17 1.35092 -0.00314 -0.05999 0.00000 -0.05999 1.29093 D18 -0.78109 -0.00847 -0.06356 0.00000 -0.06356 -0.84466 D19 -1.08442 -0.00196 -0.00270 0.00000 -0.00270 -1.08711 D20 3.09099 -0.00201 -0.00173 0.00000 -0.00173 3.08926 D21 0.99962 -0.00196 -0.00356 0.00000 -0.00356 0.99606 D22 1.05249 -0.00047 0.01347 0.00000 0.01347 1.06595 D23 -1.05529 -0.00052 0.01443 0.00000 0.01443 -1.04086 D24 3.13652 -0.00047 0.01260 0.00000 0.01260 -3.13406 D25 3.13752 0.00277 0.00404 0.00000 0.00404 3.14156 D26 1.02974 0.00271 0.00500 0.00000 0.00500 1.03474 D27 -1.06163 0.00276 0.00317 0.00000 0.00317 -1.05845 D28 1.16393 -0.00934 -0.07095 0.00000 -0.07096 1.09296 D29 -0.97082 -0.01167 -0.06971 0.00000 -0.06970 -1.04052 D30 -3.05913 -0.00932 -0.07067 0.00000 -0.07066 -3.12979 D31 -1.01940 0.00042 -0.02590 0.00000 -0.02590 -1.04530 D32 -3.09342 0.00196 -0.02195 0.00000 -0.02195 -3.11536 D33 1.15909 0.00149 -0.03451 0.00000 -0.03450 1.12459 D34 1.09316 -0.00104 -0.02626 0.00000 -0.02626 1.06690 D35 -0.98086 0.00049 -0.02230 0.00000 -0.02230 -1.00316 D36 -3.01153 0.00002 -0.03486 0.00000 -0.03486 -3.04639 D37 3.12277 -0.00273 -0.02539 0.00000 -0.02539 3.09739 D38 1.04875 -0.00119 -0.02143 0.00000 -0.02143 1.02732 D39 -0.98192 -0.00166 -0.03399 0.00000 -0.03399 -1.01591 D40 1.05218 -0.00341 -0.00319 0.00000 -0.00319 1.04899 D41 -1.02642 -0.00350 -0.00655 0.00000 -0.00654 -1.03296 D42 -3.14033 -0.00340 -0.00453 0.00000 -0.00453 3.13832 D43 -1.07195 -0.00063 -0.00093 0.00000 -0.00093 -1.07289 D44 3.13264 -0.00072 -0.00429 0.00000 -0.00429 3.12835 D45 1.01873 -0.00062 -0.00228 0.00000 -0.00228 1.01645 D46 -3.10018 0.00417 0.00683 0.00000 0.00683 -3.09335 D47 1.10442 0.00408 0.00347 0.00000 0.00347 1.10789 D48 -1.00950 0.00418 0.00549 0.00000 0.00548 -1.00401 D49 1.91422 -0.00852 -0.28750 0.00000 -0.28750 1.62672 Item Value Threshold Converged? Maximum Force 0.020254 0.000450 NO RMS Force 0.005134 0.000300 NO Maximum Displacement 0.528246 0.001800 NO RMS Displacement 0.079094 0.001200 NO Predicted change in Energy=-2.537689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.982864 -0.309845 1.813072 2 6 0 2.118493 0.463178 1.061820 3 1 0 2.089923 1.436201 1.550450 4 1 0 3.094091 0.333101 0.598796 5 6 0 1.028384 0.372839 0.009004 6 6 0 -0.343712 0.578322 0.656646 7 1 0 -0.403178 1.612949 0.996726 8 1 0 -0.421860 -0.056359 1.539593 9 6 0 -1.530973 0.295597 -0.253244 10 1 0 -1.524134 0.942445 -1.138600 11 6 0 -2.858757 0.568427 0.483058 12 1 0 -2.871183 1.613719 0.780976 13 1 0 -2.929962 -0.057858 1.368671 14 1 0 -3.702280 0.368768 -0.170239 15 6 0 1.281258 1.359237 -1.118193 16 1 0 1.258864 2.375409 -0.729277 17 1 0 0.534467 1.265847 -1.903094 18 1 0 2.259474 1.176405 -1.555976 19 8 0 1.091640 -0.885771 -0.667585 20 8 0 0.855222 -1.933453 0.265013 21 1 0 -0.099101 -2.029851 0.143698 22 8 0 -1.622938 -1.011108 -0.645763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086435 0.000000 3 H 1.768929 1.089196 0.000000 4 H 1.767108 1.087705 1.769415 0.000000 5 C 2.152149 1.518196 2.152594 2.148622 0.000000 6 C 2.745745 2.497975 2.730828 3.447023 1.531114 7 H 3.171238 2.772190 2.559962 3.745297 2.136080 8 H 2.433463 2.636585 2.921799 3.660422 2.151771 9 C 4.121076 3.882793 4.202996 4.703041 2.573917 10 H 4.751803 4.282555 4.531688 4.971705 2.856010 11 C 5.097214 5.011893 5.136321 5.958622 3.920823 12 H 5.322320 5.128302 5.023562 6.103905 4.164414 13 H 4.939316 5.084539 5.240659 6.085620 4.207457 14 H 6.059282 5.950486 6.135943 6.839835 4.734060 15 C 3.445345 2.501268 2.789538 2.699513 1.519046 16 H 3.768064 2.757466 2.601909 3.050059 2.146734 17 H 4.288420 3.456028 3.791495 3.698803 2.167380 18 H 3.692687 2.716877 3.121879 2.459836 2.147199 19 O 2.698079 2.421763 3.362708 2.664429 1.430341 20 O 2.510809 2.823933 3.812007 3.203312 2.326909 21 H 3.174871 3.460617 4.334085 3.998391 2.657496 22 O 4.420345 4.368944 4.959639 5.060256 3.061624 6 7 8 9 10 6 C 0.000000 7 H 1.090708 0.000000 8 H 1.090194 1.755461 0.000000 9 C 1.522308 2.137700 2.137350 0.000000 10 H 2.179195 2.503145 3.063549 1.096501 0.000000 11 C 2.521048 2.717490 2.728570 1.542591 2.133280 12 H 2.734157 2.477417 3.060039 2.145511 2.439246 13 H 2.756882 3.051979 2.513920 2.170878 3.043579 14 H 3.465203 3.714010 3.723629 2.174124 2.451765 15 C 2.529903 2.715617 3.459530 3.128596 2.836257 16 H 2.778228 2.514521 3.726405 3.512181 3.156898 17 H 2.792159 3.067346 3.809840 2.815924 2.219656 18 H 3.468425 3.714374 4.276892 4.103708 3.813741 19 O 2.440777 3.353807 2.801828 2.906099 3.225911 20 O 2.810664 3.833529 2.603646 3.306234 3.987763 21 H 2.669366 3.753680 2.438722 2.759625 3.536885 22 O 2.420533 3.327351 2.670190 1.367483 2.017181 11 12 13 14 15 11 C 0.000000 12 H 1.086988 0.000000 13 H 1.087021 1.772854 0.000000 14 H 1.085445 1.773537 1.773902 0.000000 15 C 4.508782 4.573223 5.091859 5.168684 0.000000 16 H 4.657225 4.462994 5.279056 5.380713 1.088284 17 H 4.206434 4.350137 4.945595 4.664500 1.087423 18 H 5.542886 5.654752 6.083355 6.173739 1.087192 19 O 4.363979 4.904054 4.583128 4.980250 2.297622 20 O 4.483369 5.170564 4.366181 5.124499 3.596745 21 H 3.805512 4.622355 3.661023 4.339911 3.870876 22 O 2.301395 3.237810 2.583592 2.540442 3.778371 16 17 18 19 20 16 H 0.000000 17 H 1.770233 0.000000 18 H 1.766992 1.761857 0.000000 19 O 3.266047 2.542909 2.530938 0.000000 20 O 4.440476 3.878026 3.867705 1.422417 0.000000 21 H 4.691745 3.930953 4.328030 1.839827 0.966821 22 O 4.447500 3.379320 4.548277 2.717558 2.796697 21 22 21 H 0.000000 22 O 1.995787 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 -1.987941 0.277257 1.812820 2 6 0 -2.116894 -0.489549 1.054058 3 1 0 -2.082621 -1.466921 1.533556 4 1 0 -3.092483 -0.361736 0.590384 5 6 0 -1.025448 -0.381886 0.004261 6 6 0 0.346794 -0.584150 0.652603 7 1 0 0.412662 -1.621511 0.983038 8 1 0 0.418962 0.042690 1.541640 9 6 0 1.533812 -0.284802 -0.252273 10 1 0 1.533039 -0.923302 -1.143695 11 6 0 2.862036 -0.555546 0.484005 12 1 0 2.881016 -1.603493 0.772087 13 1 0 2.927312 0.062827 1.375615 14 1 0 3.705407 -0.344013 -0.165742 15 6 0 -1.269484 -1.359302 -1.132667 16 1 0 -1.240905 -2.378921 -0.753298 17 1 0 -0.521872 -1.253445 -1.915200 18 1 0 -2.248097 -1.178993 -1.570609 19 8 0 -1.095997 0.882592 -0.660565 20 8 0 -0.868469 1.923011 0.282318 21 1 0 0.085402 2.027025 0.163771 22 8 0 1.617619 1.026141 -0.632288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3302160 1.2111951 1.0307488 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.1496964895 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.1348817224 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.95D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005441 -0.001422 0.004560 Ang= -0.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.016261 0.004654 -0.013965 Ang= 2.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -462.017463606 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000265065 -0.000548084 0.000945087 2 6 0.000915437 0.000333248 0.000933671 3 1 0.000278717 0.000774041 0.000638550 4 1 0.001178960 -0.000109559 -0.000105673 5 6 0.000832046 -0.000065014 -0.002392484 6 6 -0.000327617 0.001404162 -0.000105606 7 1 0.000045577 0.000761048 0.000933895 8 1 -0.000417066 -0.000348338 0.000838511 9 6 0.000384425 -0.001961235 0.000458343 10 1 -0.000261101 0.000369541 -0.001152196 11 6 -0.001554996 0.000628144 0.000010358 12 1 -0.000418806 0.001100637 0.000555174 13 1 -0.000324888 -0.000465483 0.000924592 14 1 -0.001102635 -0.000127397 -0.000290677 15 6 0.000061504 0.001512804 -0.000277879 16 1 0.000127106 0.001143921 -0.000139039 17 1 -0.000215814 0.000159760 -0.001028150 18 1 0.000898773 0.000087899 -0.000737994 19 8 0.000840035 -0.000757853 0.001696919 20 8 0.000666646 -0.000224235 -0.001745646 21 1 -0.002674390 -0.003347856 0.000786180 22 8 0.000803022 -0.000320149 -0.000745934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347856 RMS 0.000980643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007844459 RMS 0.001375209 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00263 0.00288 0.00304 0.00321 Eigenvalues --- 0.00902 0.02905 0.03816 0.04251 0.04491 Eigenvalues --- 0.04743 0.05504 0.05517 0.05574 0.05626 Eigenvalues --- 0.05663 0.05694 0.05822 0.06195 0.06779 Eigenvalues --- 0.08622 0.09102 0.12582 0.15104 0.15818 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16094 0.16612 Eigenvalues --- 0.17749 0.21953 0.23355 0.27028 0.27770 Eigenvalues --- 0.28232 0.29021 0.29470 0.30902 0.33356 Eigenvalues --- 0.33918 0.34060 0.34090 0.34161 0.34220 Eigenvalues --- 0.34262 0.34302 0.34326 0.34391 0.34456 Eigenvalues --- 0.35305 0.35813 0.39633 0.48397 0.51533 RFO step: Lambda=-8.32319370D-04 EMin= 2.29998188D-03 Quartic linear search produced a step of 0.06886. Iteration 1 RMS(Cart)= 0.04476304 RMS(Int)= 0.00171870 Iteration 2 RMS(Cart)= 0.00178227 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05306 0.00101 -0.00020 0.00216 0.00195 2.05502 R2 2.05828 0.00097 -0.00021 0.00199 0.00178 2.06006 R3 2.05546 0.00112 -0.00021 0.00233 0.00212 2.05758 R4 2.86897 0.00359 -0.00039 0.00929 0.00890 2.87788 R5 2.89339 0.00359 -0.00042 0.01026 0.00984 2.90323 R6 2.87058 0.00365 -0.00040 0.00951 0.00911 2.87969 R7 2.70295 0.00341 -0.00043 0.00573 0.00530 2.70825 R8 2.06114 0.00101 -0.00021 0.00213 0.00192 2.06306 R9 2.06017 0.00091 -0.00018 0.00182 0.00165 2.06182 R10 2.87674 0.00222 -0.00045 0.00695 0.00650 2.88325 R11 2.07209 0.00115 -0.00020 0.00254 0.00234 2.07443 R12 2.91508 0.00370 -0.00046 0.01042 0.00997 2.92504 R13 2.58417 0.00047 -0.00038 0.00010 -0.00028 2.58389 R14 2.05411 0.00122 -0.00023 0.00253 0.00230 2.05641 R15 2.05417 0.00104 -0.00020 0.00214 0.00194 2.05611 R16 2.05119 0.00105 -0.00021 0.00217 0.00195 2.05315 R17 2.05656 0.00102 -0.00021 0.00207 0.00185 2.05841 R18 2.05493 0.00088 -0.00020 0.00182 0.00162 2.05655 R19 2.05450 0.00109 -0.00021 0.00229 0.00208 2.05657 R20 2.68798 0.00234 -0.00093 0.00388 0.00294 2.69092 R21 1.82703 0.00287 -0.00042 0.00357 0.00314 1.83017 A1 1.89879 -0.00045 0.00003 -0.00217 -0.00214 1.89665 A2 1.89783 -0.00047 0.00007 -0.00206 -0.00199 1.89585 A3 1.92575 0.00054 -0.00005 0.00253 0.00247 1.92822 A4 1.89793 -0.00040 0.00005 -0.00202 -0.00197 1.89596 A5 1.92349 0.00034 -0.00007 0.00156 0.00148 1.92497 A6 1.91953 0.00040 -0.00003 0.00201 0.00197 1.92150 A7 1.91999 -0.00006 -0.00016 -0.00120 -0.00137 1.91863 A8 1.93522 -0.00042 -0.00007 -0.00368 -0.00375 1.93147 A9 1.92691 0.00009 0.00014 -0.00140 -0.00126 1.92565 A10 1.95617 0.00022 -0.00011 -0.00077 -0.00089 1.95528 A11 1.93672 0.00001 0.00020 0.00328 0.00347 1.94019 A12 1.78546 0.00018 0.00003 0.00407 0.00409 1.78956 A13 1.88394 -0.00017 -0.00006 0.00103 0.00095 1.88489 A14 1.90571 -0.00006 0.00005 -0.00103 -0.00098 1.90473 A15 2.00552 0.00074 0.00006 0.00544 0.00549 2.01102 A16 1.87110 -0.00013 0.00001 -0.00392 -0.00391 1.86718 A17 1.89654 0.00024 0.00006 0.00143 0.00148 1.89802 A18 1.89658 -0.00068 -0.00011 -0.00354 -0.00365 1.89293 A19 1.94785 0.00009 0.00003 -0.00113 -0.00110 1.94675 A20 1.93175 0.00096 -0.00007 0.00488 0.00480 1.93655 A21 1.98393 -0.00079 -0.00008 0.00184 0.00173 1.98566 A22 1.86130 -0.00060 0.00009 -0.00291 -0.00282 1.85848 A23 1.90960 -0.00015 0.00016 -0.00695 -0.00678 1.90281 A24 1.82154 0.00053 -0.00013 0.00428 0.00413 1.82567 A25 1.88677 0.00053 -0.00006 0.00261 0.00255 1.88932 A26 1.92129 0.00021 -0.00007 0.00064 0.00057 1.92185 A27 1.92740 0.00050 0.00004 0.00267 0.00271 1.93010 A28 1.90710 -0.00040 0.00001 -0.00222 -0.00221 1.90489 A29 1.91024 -0.00044 0.00004 -0.00166 -0.00163 1.90861 A30 1.91078 -0.00040 0.00005 -0.00205 -0.00200 1.90878 A31 1.91529 0.00064 -0.00001 0.00351 0.00349 1.91878 A32 1.94498 0.00057 -0.00006 0.00261 0.00255 1.94753 A33 1.91706 0.00030 -0.00007 0.00107 0.00100 1.91806 A34 1.90076 -0.00050 0.00005 -0.00145 -0.00141 1.89935 A35 1.89594 -0.00048 0.00006 -0.00241 -0.00235 1.89359 A36 1.88896 -0.00057 0.00004 -0.00357 -0.00353 1.88543 A37 1.90777 0.00784 0.00023 0.02144 0.02166 1.92943 A38 1.72666 0.00551 0.00040 0.02700 0.02740 1.75406 D1 1.06384 0.00002 0.00008 0.00098 0.00105 1.06489 D2 -3.04561 -0.00005 -0.00022 -0.00346 -0.00368 -3.04929 D3 -1.07944 -0.00002 -0.00015 -0.00140 -0.00155 -1.08100 D4 -1.03348 0.00001 0.00012 0.00106 0.00117 -1.03231 D5 1.14026 -0.00006 -0.00019 -0.00338 -0.00356 1.13670 D6 3.10643 -0.00003 -0.00012 -0.00132 -0.00144 3.10499 D7 -3.12576 0.00004 0.00012 0.00131 0.00142 -3.12434 D8 -0.95202 -0.00003 -0.00019 -0.00313 -0.00331 -0.95534 D9 1.01414 0.00000 -0.00012 -0.00107 -0.00119 1.01296 D10 1.18195 -0.00037 0.00106 -0.04984 -0.04879 1.13316 D11 -0.84657 -0.00010 0.00106 -0.04521 -0.04415 -0.89072 D12 -2.98215 0.00030 0.00113 -0.04363 -0.04249 -3.02465 D13 -0.97965 0.00007 0.00134 -0.04367 -0.04233 -1.02198 D14 -3.00817 0.00034 0.00134 -0.03903 -0.03769 -3.04586 D15 1.13943 0.00074 0.00142 -0.03745 -0.03603 1.10339 D16 -2.96374 -0.00029 0.00125 -0.05022 -0.04897 -3.01271 D17 1.29093 -0.00001 0.00125 -0.04559 -0.04434 1.24659 D18 -0.84466 0.00039 0.00133 -0.04401 -0.04268 -0.88733 D19 -1.08711 0.00012 0.00006 -0.00164 -0.00158 -1.08870 D20 3.08926 -0.00005 0.00004 -0.00386 -0.00383 3.08543 D21 0.99606 0.00010 0.00007 -0.00177 -0.00170 0.99436 D22 1.06595 -0.00012 -0.00028 -0.00646 -0.00674 1.05921 D23 -1.04086 -0.00029 -0.00030 -0.00869 -0.00899 -1.04985 D24 -3.13406 -0.00014 -0.00026 -0.00660 -0.00686 -3.14092 D25 3.14156 0.00010 -0.00008 -0.00059 -0.00067 3.14088 D26 1.03474 -0.00007 -0.00010 -0.00281 -0.00292 1.03183 D27 -1.05845 0.00008 -0.00007 -0.00073 -0.00079 -1.05925 D28 1.09296 0.00029 0.00148 -0.03229 -0.03081 1.06215 D29 -1.04052 0.00030 0.00146 -0.03204 -0.03058 -1.07109 D30 -3.12979 -0.00006 0.00148 -0.03498 -0.03351 3.11989 D31 -1.04530 -0.00002 0.00054 -0.01123 -0.01069 -1.05599 D32 -3.11536 0.00005 0.00046 -0.01005 -0.00959 -3.12496 D33 1.12459 -0.00076 0.00072 -0.02002 -0.01931 1.10528 D34 1.06690 0.00044 0.00055 -0.00517 -0.00462 1.06229 D35 -1.00316 0.00051 0.00047 -0.00399 -0.00352 -1.00668 D36 -3.04639 -0.00030 0.00073 -0.01396 -0.01323 -3.05962 D37 3.09739 0.00006 0.00053 -0.01097 -0.01044 3.08694 D38 1.02732 0.00013 0.00045 -0.00979 -0.00934 1.01798 D39 -1.01591 -0.00069 0.00071 -0.01977 -0.01906 -1.03497 D40 1.04899 0.00010 0.00007 -0.00135 -0.00129 1.04770 D41 -1.03296 0.00014 0.00014 -0.00060 -0.00048 -1.03344 D42 3.13832 0.00018 0.00010 -0.00019 -0.00011 3.13822 D43 -1.07289 -0.00019 0.00002 -0.00099 -0.00097 -1.07386 D44 3.12835 -0.00015 0.00009 -0.00025 -0.00016 3.12819 D45 1.01645 -0.00011 0.00005 0.00016 0.00021 1.01666 D46 -3.09335 0.00000 -0.00014 0.00615 0.00601 -3.08733 D47 1.10789 0.00004 -0.00007 0.00689 0.00683 1.11472 D48 -1.00401 0.00008 -0.00012 0.00730 0.00720 -0.99682 D49 1.62672 0.00229 0.00601 0.12002 0.12604 1.75276 Item Value Threshold Converged? Maximum Force 0.007844 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.291386 0.001800 NO RMS Displacement 0.045355 0.001200 NO Predicted change in Energy=-4.351502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.990935 -0.281408 1.831517 2 6 0 2.119503 0.480360 1.066162 3 1 0 2.085877 1.461144 1.540852 4 1 0 3.097850 0.349768 0.606460 5 6 0 1.026545 0.366127 0.011816 6 6 0 -0.350450 0.575449 0.660165 7 1 0 -0.397148 1.601984 1.028815 8 1 0 -0.440210 -0.079299 1.528308 9 6 0 -1.544952 0.328754 -0.256468 10 1 0 -1.534428 1.003147 -1.122563 11 6 0 -2.876922 0.590086 0.487477 12 1 0 -2.884757 1.626745 0.818334 13 1 0 -2.955114 -0.061917 1.355016 14 1 0 -3.723062 0.416005 -0.171446 15 6 0 1.275735 1.344845 -1.129315 16 1 0 1.244285 2.367368 -0.755213 17 1 0 0.534312 1.236726 -1.918593 18 1 0 2.257755 1.165932 -1.562912 19 8 0 1.100666 -0.904668 -0.646588 20 8 0 0.916309 -1.963221 0.287853 21 1 0 -0.012226 -2.184046 0.123467 22 8 0 -1.643899 -0.961681 -0.697591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087469 0.000000 3 H 1.769177 1.090138 0.000000 4 H 1.767600 1.088826 1.769840 0.000000 5 C 2.158856 1.522908 2.158517 2.155034 0.000000 6 C 2.754696 2.504903 2.737837 3.456094 1.536323 7 H 3.145542 2.755534 2.539179 3.736501 2.142086 8 H 2.458302 2.660625 2.958756 3.681273 2.156275 9 C 4.151443 3.898790 4.206612 4.722361 2.585725 10 H 4.775443 4.291274 4.517759 4.987426 2.872489 11 C 5.124644 5.031021 5.147592 5.980786 3.938713 12 H 5.332913 5.139867 5.025600 6.121041 4.187829 13 H 4.973794 5.111676 5.269330 6.112952 4.223862 14 H 6.094917 5.972552 6.145572 6.865447 4.753403 15 C 3.452932 2.505872 2.792785 2.706140 1.523865 16 H 3.776860 2.764817 2.607956 3.059504 2.154231 17 H 4.299977 3.463189 3.798088 3.705983 2.174101 18 H 3.699748 2.720506 3.122506 2.465371 2.152983 19 O 2.705926 2.426899 3.369362 2.670670 1.433146 20 O 2.523136 2.832759 3.829383 3.195395 2.348235 21 H 3.248095 3.540056 4.438291 4.040552 2.755883 22 O 4.480087 4.399261 4.979151 5.089659 3.065552 6 7 8 9 10 6 C 0.000000 7 H 1.091722 0.000000 8 H 1.091066 1.754440 0.000000 9 C 1.525749 2.142550 2.138314 0.000000 10 H 2.182395 2.506081 3.065309 1.097742 0.000000 11 C 2.532409 2.732446 2.732941 1.547866 2.136617 12 H 2.748264 2.496620 3.064386 2.152918 2.445270 13 H 2.770077 3.068902 2.520927 2.176708 3.048131 14 H 3.477285 3.729460 3.729827 2.181514 2.457535 15 C 2.537457 2.742661 3.469239 3.122592 2.830870 16 H 2.785220 2.542219 3.746755 3.490636 3.117258 17 H 2.805367 3.112595 3.816116 2.812546 2.228881 18 H 3.477567 3.735733 4.287803 4.107097 3.821133 19 O 2.450324 3.366560 2.790288 2.944965 3.287861 20 O 2.861493 3.871031 2.632116 3.406940 4.098137 21 H 2.831476 3.911757 2.566458 2.967788 3.745383 22 O 2.424724 3.332754 2.679943 1.367335 2.013240 11 12 13 14 15 11 C 0.000000 12 H 1.088205 0.000000 13 H 1.088047 1.773290 0.000000 14 H 1.086479 1.774349 1.774328 0.000000 15 C 4.519761 4.602445 5.104015 5.173802 0.000000 16 H 4.656968 4.480353 5.290505 5.368719 1.089264 17 H 4.224195 4.396921 4.957729 4.674541 1.088282 18 H 5.558830 5.685781 6.098845 6.186173 1.088291 19 O 4.397908 4.943445 4.600652 5.023772 2.307375 20 O 4.576879 5.255223 4.443164 5.234065 3.616746 21 H 4.004347 4.822490 3.831545 4.540655 3.959972 22 O 2.309266 3.246184 2.596547 2.549071 3.745760 16 17 18 19 20 16 H 0.000000 17 H 1.770838 0.000000 18 H 1.767187 1.761186 0.000000 19 O 3.276987 2.554275 2.542811 0.000000 20 O 4.466493 3.905635 3.875100 1.423974 0.000000 21 H 4.802736 4.021243 4.383952 1.862343 0.968485 22 O 4.407664 3.326927 4.527518 2.745631 2.920420 21 22 21 H 0.000000 22 O 2.197879 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 -2.012078 0.202928 1.818287 2 6 0 -2.109758 -0.555919 1.045500 3 1 0 -2.048532 -1.539192 1.512218 4 1 0 -3.087968 -0.452811 0.578578 5 6 0 -1.012368 -0.397553 0.001514 6 6 0 0.365244 -0.568191 0.659811 7 1 0 0.441883 -1.595852 1.020224 8 1 0 0.426730 0.081560 1.534149 9 6 0 1.558726 -0.275371 -0.244495 10 1 0 1.577047 -0.942231 -1.116274 11 6 0 2.892220 -0.500262 0.508570 12 1 0 2.930654 -1.538961 0.830777 13 1 0 2.942237 0.146380 1.382183 14 1 0 3.737738 -0.293424 -0.141626 15 6 0 -1.220524 -1.373848 -1.149870 16 1 0 -1.159299 -2.398036 -0.784102 17 1 0 -0.476467 -1.235167 -1.931858 18 1 0 -2.204174 -1.222789 -1.590315 19 8 0 -1.121875 0.875860 -0.646817 20 8 0 -0.979378 1.931655 0.298008 21 1 0 -0.057099 2.183574 0.143409 22 8 0 1.619765 1.021345 -0.673920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2982430 1.1907677 1.0160594 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 514.0926821854 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 = 514.0778876480 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.97D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000119 0.001934 -0.011746 Ang= 1.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017364842 A.U. after 17 cycles NFock= 17 Conv=0.98D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000015608 -0.000187647 0.000400027 2 6 0.000017942 0.000048523 0.000227565 3 1 0.000046862 0.000239994 0.000126425 4 1 0.000348608 -0.000135611 -0.000126424 5 6 -0.000816131 -0.000184259 0.000783027 6 6 -0.000074281 -0.000423523 -0.000232511 7 1 0.000024472 0.000392155 0.000198556 8 1 0.000208715 -0.000560452 0.000298680 9 6 -0.000106397 -0.001195337 -0.001263840 10 1 0.000046796 0.001067241 -0.000077371 11 6 0.000338799 0.000069346 0.000147669 12 1 -0.000046382 0.000433009 0.000100576 13 1 -0.000057984 -0.000288021 0.000324967 14 1 -0.000220707 -0.000073628 -0.000257713 15 6 0.000159843 -0.000743921 -0.000341295 16 1 -0.000153383 0.000157232 0.000282212 17 1 -0.000079855 -0.000031261 -0.000324412 18 1 0.000405077 0.000001484 -0.000169055 19 8 -0.000038318 -0.000544342 -0.000527985 20 8 -0.001901639 0.001348404 -0.000948913 21 1 0.000497023 0.001786352 -0.000074734 22 8 0.001385331 -0.001175737 0.001454548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901639 RMS 0.000608196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891899 RMS 0.000988986 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 9.88D-05 DEPred=-4.35D-04 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.99D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56937. Iteration 1 RMS(Cart)= 0.02594144 RMS(Int)= 0.00055500 Iteration 2 RMS(Cart)= 0.00054657 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05502 0.00041 -0.00111 0.00000 -0.00111 2.05391 R2 2.06006 0.00027 -0.00101 0.00000 -0.00101 2.05905 R3 2.05758 0.00038 -0.00121 0.00000 -0.00121 2.05638 R4 2.87788 0.00074 -0.00507 0.00000 -0.00507 2.87281 R5 2.90323 -0.00129 -0.00560 0.00000 -0.00560 2.89762 R6 2.87969 0.00007 -0.00519 0.00000 -0.00519 2.87450 R7 2.70825 -0.00166 -0.00302 0.00000 -0.00302 2.70524 R8 2.06306 0.00043 -0.00109 0.00000 -0.00109 2.06196 R9 2.06182 0.00056 -0.00094 0.00000 -0.00094 2.06088 R10 2.88325 -0.00112 -0.00370 0.00000 -0.00370 2.87955 R11 2.07443 0.00072 -0.00133 0.00000 -0.00133 2.07310 R12 2.92504 0.00016 -0.00568 0.00000 -0.00568 2.91937 R13 2.58389 0.00054 0.00016 0.00000 0.00016 2.58405 R14 2.05641 0.00044 -0.00131 0.00000 -0.00131 2.05510 R15 2.05611 0.00044 -0.00110 0.00000 -0.00110 2.05501 R16 2.05315 0.00034 -0.00111 0.00000 -0.00111 2.05204 R17 2.05841 0.00025 -0.00105 0.00000 -0.00105 2.05736 R18 2.05655 0.00029 -0.00092 0.00000 -0.00092 2.05563 R19 2.05657 0.00043 -0.00118 0.00000 -0.00118 2.05539 R20 2.69092 -0.00282 -0.00168 0.00000 -0.00168 2.68925 R21 1.83017 -0.00087 -0.00179 0.00000 -0.00179 1.82838 A1 1.89665 -0.00011 0.00122 0.00000 0.00122 1.89787 A2 1.89585 -0.00009 0.00113 0.00000 0.00113 1.89698 A3 1.92822 0.00018 -0.00141 0.00000 -0.00141 1.92681 A4 1.89596 -0.00002 0.00112 0.00000 0.00112 1.89708 A5 1.92497 0.00003 -0.00084 0.00000 -0.00084 1.92412 A6 1.92150 -0.00001 -0.00112 0.00000 -0.00112 1.92038 A7 1.91863 -0.00046 0.00078 0.00000 0.00078 1.91941 A8 1.93147 -0.00062 0.00214 0.00000 0.00214 1.93361 A9 1.92565 0.00175 0.00071 0.00000 0.00071 1.92637 A10 1.95528 0.00189 0.00051 0.00000 0.00051 1.95579 A11 1.94019 -0.00195 -0.00198 0.00000 -0.00198 1.93821 A12 1.78956 -0.00058 -0.00233 0.00000 -0.00233 1.78723 A13 1.88489 0.00066 -0.00054 0.00000 -0.00054 1.88435 A14 1.90473 0.00052 0.00056 0.00000 0.00055 1.90528 A15 2.01102 -0.00232 -0.00313 0.00000 -0.00313 2.00789 A16 1.86718 -0.00027 0.00223 0.00000 0.00223 1.86941 A17 1.89802 0.00165 -0.00084 0.00000 -0.00084 1.89718 A18 1.89293 -0.00011 0.00208 0.00000 0.00208 1.89501 A19 1.94675 0.00026 0.00063 0.00000 0.00062 1.94738 A20 1.93655 0.00048 -0.00273 0.00000 -0.00273 1.93382 A21 1.98566 -0.00202 -0.00099 0.00000 -0.00098 1.98468 A22 1.85848 -0.00037 0.00161 0.00000 0.00160 1.86008 A23 1.90281 0.00096 0.00386 0.00000 0.00386 1.90667 A24 1.82567 0.00082 -0.00235 0.00000 -0.00235 1.82332 A25 1.88932 0.00006 -0.00145 0.00000 -0.00145 1.88787 A26 1.92185 0.00003 -0.00032 0.00000 -0.00032 1.92153 A27 1.93010 -0.00013 -0.00154 0.00000 -0.00154 1.92856 A28 1.90489 0.00001 0.00126 0.00000 0.00126 1.90615 A29 1.90861 0.00001 0.00093 0.00000 0.00093 1.90954 A30 1.90878 0.00002 0.00114 0.00000 0.00114 1.90992 A31 1.91878 -0.00039 -0.00199 0.00000 -0.00199 1.91679 A32 1.94753 0.00021 -0.00145 0.00000 -0.00145 1.94608 A33 1.91806 0.00010 -0.00057 0.00000 -0.00057 1.91749 A34 1.89935 0.00008 0.00080 0.00000 0.00080 1.90015 A35 1.89359 0.00011 0.00134 0.00000 0.00134 1.89493 A36 1.88543 -0.00011 0.00201 0.00000 0.00201 1.88744 A37 1.92943 -0.00389 -0.01233 0.00000 -0.01233 1.91710 A38 1.75406 -0.00239 -0.01560 0.00000 -0.01560 1.73846 D1 1.06489 -0.00113 -0.00060 0.00000 -0.00060 1.06429 D2 -3.04929 0.00052 0.00210 0.00000 0.00210 -3.04720 D3 -1.08100 0.00046 0.00089 0.00000 0.00089 -1.08011 D4 -1.03231 -0.00113 -0.00067 0.00000 -0.00067 -1.03297 D5 1.13670 0.00053 0.00203 0.00000 0.00203 1.13873 D6 3.10499 0.00047 0.00082 0.00000 0.00082 3.10581 D7 -3.12434 -0.00112 -0.00081 0.00000 -0.00081 -3.12515 D8 -0.95534 0.00053 0.00189 0.00000 0.00189 -0.95345 D9 1.01296 0.00047 0.00068 0.00000 0.00068 1.01363 D10 1.13316 0.00036 0.02778 0.00000 0.02778 1.16094 D11 -0.89072 0.00005 0.02514 0.00000 0.02514 -0.86558 D12 -3.02465 0.00144 0.02420 0.00000 0.02419 -3.00045 D13 -1.02198 0.00017 0.02410 0.00000 0.02410 -0.99788 D14 -3.04586 -0.00014 0.02146 0.00000 0.02146 -3.02440 D15 1.10339 0.00124 0.02052 0.00000 0.02051 1.12391 D16 -3.01271 0.00094 0.02788 0.00000 0.02788 -2.98482 D17 1.24659 0.00063 0.02524 0.00000 0.02524 1.27184 D18 -0.88733 0.00202 0.02430 0.00000 0.02430 -0.86303 D19 -1.08870 0.00032 0.00090 0.00000 0.00090 -1.08779 D20 3.08543 0.00035 0.00218 0.00000 0.00218 3.08761 D21 0.99436 0.00029 0.00097 0.00000 0.00097 0.99533 D22 1.05921 0.00062 0.00384 0.00000 0.00384 1.06305 D23 -1.04985 0.00065 0.00512 0.00000 0.00512 -1.04473 D24 -3.14092 0.00058 0.00391 0.00000 0.00391 -3.13702 D25 3.14088 -0.00111 0.00038 0.00000 0.00038 3.14127 D26 1.03183 -0.00109 0.00166 0.00000 0.00166 1.03349 D27 -1.05925 -0.00115 0.00045 0.00000 0.00045 -1.05880 D28 1.06215 0.00177 0.01754 0.00000 0.01754 1.07970 D29 -1.07109 0.00247 0.01741 0.00000 0.01741 -1.05369 D30 3.11989 0.00152 0.01908 0.00000 0.01908 3.13897 D31 -1.05599 -0.00045 0.00609 0.00000 0.00609 -1.04990 D32 -3.12496 -0.00047 0.00546 0.00000 0.00546 -3.11950 D33 1.10528 -0.00052 0.01099 0.00000 0.01100 1.11628 D34 1.06229 0.00008 0.00263 0.00000 0.00263 1.06491 D35 -1.00668 0.00006 0.00200 0.00000 0.00200 -1.00468 D36 -3.05962 0.00001 0.00753 0.00000 0.00753 -3.05209 D37 3.08694 0.00058 0.00594 0.00000 0.00594 3.09289 D38 1.01798 0.00056 0.00532 0.00000 0.00532 1.02330 D39 -1.03497 0.00051 0.01085 0.00000 0.01085 -1.02412 D40 1.04770 0.00071 0.00073 0.00000 0.00074 1.04844 D41 -1.03344 0.00064 0.00027 0.00000 0.00027 -1.03316 D42 3.13822 0.00068 0.00006 0.00000 0.00006 3.13828 D43 -1.07386 0.00034 0.00055 0.00000 0.00055 -1.07331 D44 3.12819 0.00028 0.00009 0.00000 0.00009 3.12828 D45 1.01666 0.00031 -0.00012 0.00000 -0.00012 1.01654 D46 -3.08733 -0.00095 -0.00342 0.00000 -0.00343 -3.09076 D47 1.11472 -0.00102 -0.00389 0.00000 -0.00389 1.11083 D48 -0.99682 -0.00098 -0.00410 0.00000 -0.00410 -1.00092 D49 1.75276 -0.00178 -0.07176 0.00000 -0.07176 1.68100 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.164641 0.001800 NO RMS Displacement 0.025879 0.001200 NO Predicted change in Energy=-1.458207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.986517 -0.297479 1.821096 2 6 0 2.119056 0.470734 1.063739 3 1 0 2.088266 1.447131 1.546372 4 1 0 3.095845 0.340468 0.602147 5 6 0 1.027706 0.370051 0.010220 6 6 0 -0.346507 0.577121 0.658174 7 1 0 -0.400492 1.608385 1.010564 8 1 0 -0.429586 -0.066253 1.534820 9 6 0 -1.536947 0.309812 -0.254697 10 1 0 -1.528609 0.968574 -1.131881 11 6 0 -2.866505 0.577671 0.484984 12 1 0 -2.876976 1.619382 0.797093 13 1 0 -2.940634 -0.059742 1.362927 14 1 0 -3.711196 0.388952 -0.170791 15 6 0 1.278943 1.353165 -1.122996 16 1 0 1.252600 2.372111 -0.740459 17 1 0 0.534453 1.253389 -1.909808 18 1 0 2.258813 1.172050 -1.558963 19 8 0 1.095694 -0.893854 -0.658550 20 8 0 0.881738 -1.946421 0.274993 21 1 0 -0.063678 -2.096922 0.134756 22 8 0 -1.631900 -0.990127 -0.668190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086880 0.000000 3 H 1.769037 1.089602 0.000000 4 H 1.767321 1.088188 1.769599 0.000000 5 C 2.155038 1.520225 2.155145 2.151383 0.000000 6 C 2.749603 2.500961 2.733849 3.450932 1.533357 7 H 3.160236 2.764995 2.550884 3.741495 2.138669 8 H 2.443966 2.646857 2.937694 3.669327 2.153710 9 C 4.134310 3.889798 4.204701 4.711463 2.579003 10 H 4.762255 4.286497 4.525907 4.978649 2.863105 11 C 5.109100 5.020181 5.141231 5.968217 3.928535 12 H 5.326960 5.133306 5.024412 6.111319 4.174511 13 H 4.954115 5.096213 5.253014 6.097379 4.214530 14 H 6.074762 5.960084 6.140208 6.850955 4.742396 15 C 3.448618 2.503255 2.790942 2.702370 1.521122 16 H 3.771858 2.760636 2.604519 3.054131 2.149963 17 H 4.293405 3.459118 3.794344 3.701900 2.170275 18 H 3.695736 2.718445 3.122156 2.462224 2.149689 19 O 2.701457 2.423974 3.365574 2.667116 1.431549 20 O 2.515945 2.827670 3.819464 3.199868 2.336120 21 H 3.207029 3.495740 4.379935 4.017699 2.700479 22 O 4.446262 4.382165 4.968314 5.073047 3.063304 6 7 8 9 10 6 C 0.000000 7 H 1.091145 0.000000 8 H 1.090569 1.755022 0.000000 9 C 1.523790 2.139791 2.137767 0.000000 10 H 2.180573 2.504411 3.064313 1.097036 0.000000 11 C 2.525942 2.723936 2.730452 1.544863 2.134718 12 H 2.740234 2.485692 3.061916 2.148701 2.441840 13 H 2.762565 3.059270 2.516933 2.173388 3.045540 14 H 3.470407 3.720669 3.726297 2.177306 2.454250 15 C 2.533159 2.727217 3.463784 3.125982 2.833785 16 H 2.781242 2.526277 3.735274 3.502944 3.139786 17 H 2.797849 3.086862 3.812648 2.814325 2.223177 18 H 3.472367 3.723542 4.281633 4.105162 3.816853 19 O 2.444887 3.359421 2.796833 2.922791 3.252637 20 O 2.832610 3.849912 2.615677 3.349806 4.035624 21 H 2.739428 3.822274 2.493528 2.848607 3.625969 22 O 2.422343 3.329691 2.674389 1.367419 2.015487 11 12 13 14 15 11 C 0.000000 12 H 1.087512 0.000000 13 H 1.087463 1.773042 0.000000 14 H 1.085890 1.773888 1.774086 0.000000 15 C 4.513505 4.585769 5.097151 5.170869 0.000000 16 H 4.657119 4.470355 5.284067 5.375567 1.088706 17 H 4.214041 4.370253 4.950893 4.668723 1.087793 18 H 5.549765 5.668107 6.090075 6.179100 1.087666 19 O 4.378593 4.921114 4.590649 4.998969 2.301821 20 O 4.523767 5.207252 4.399282 5.171822 3.605470 21 H 3.889981 4.707893 3.733013 4.424626 3.909944 22 O 2.304789 3.241420 2.589177 2.544158 3.764422 16 17 18 19 20 16 H 0.000000 17 H 1.770495 0.000000 18 H 1.767077 1.761569 0.000000 19 O 3.270758 2.547801 2.536050 0.000000 20 O 4.451786 3.890083 3.870994 1.423087 0.000000 21 H 4.740342 3.970212 4.353025 1.849554 0.967537 22 O 4.430599 3.356794 4.539398 2.729310 2.849995 21 22 21 H 0.000000 22 O 2.080634 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 -1.998725 0.245420 1.815230 2 6 0 -2.114192 -0.518101 1.050370 3 1 0 -2.068444 -1.498144 1.524347 4 1 0 -3.090971 -0.400840 0.585283 5 6 0 -1.019907 -0.388697 0.003050 6 6 0 0.354719 -0.577453 0.655705 7 1 0 0.425229 -1.610762 0.999065 8 1 0 0.422380 0.059303 1.538488 9 6 0 1.544489 -0.280990 -0.249001 10 1 0 1.551830 -0.931810 -1.132101 11 6 0 2.875112 -0.532139 0.494616 12 1 0 2.902487 -1.576294 0.797394 13 1 0 2.933924 0.098487 1.378600 14 1 0 3.719382 -0.322661 -0.155373 15 6 0 -1.248521 -1.365752 -1.140152 16 1 0 -1.206006 -2.387507 -0.766669 17 1 0 -0.502261 -1.245772 -1.922452 18 1 0 -2.229396 -1.197940 -1.579172 19 8 0 -1.107048 0.879833 -0.654650 20 8 0 -0.916005 1.927485 0.289335 21 1 0 0.027253 2.095846 0.154996 22 8 0 1.618442 1.024116 -0.650330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3159668 1.2024714 1.0243970 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 515.8147157749 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 = 515.7999038254 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.96D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000039 0.000834 -0.005021 Ang= 0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000081 -0.001100 0.006726 Ang= -0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017638665 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000154030 -0.000395984 0.000708688 2 6 0.000521997 0.000213457 0.000620040 3 1 0.000177038 0.000544224 0.000414484 4 1 0.000822794 -0.000118837 -0.000114207 5 6 0.000075449 -0.000104459 -0.001012929 6 6 -0.000214206 0.000608889 -0.000172101 7 1 0.000045215 0.000602924 0.000622106 8 1 -0.000147014 -0.000451439 0.000593394 9 6 0.000197947 -0.001705190 -0.000251412 10 1 -0.000136317 0.000674545 -0.000698391 11 6 -0.000722255 0.000394487 0.000063909 12 1 -0.000259237 0.000809382 0.000366004 13 1 -0.000208343 -0.000393430 0.000664148 14 1 -0.000722251 -0.000102111 -0.000276832 15 6 0.000098185 0.000528032 -0.000309208 16 1 0.000004227 0.000715245 0.000039428 17 1 -0.000153362 0.000075715 -0.000725494 18 1 0.000686716 0.000051826 -0.000493628 19 8 0.000435610 -0.000654565 0.000852430 20 8 -0.000687772 0.000541241 -0.001553825 21 1 -0.001187720 -0.001058457 0.000411922 22 8 0.001219270 -0.000775496 0.000251476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705190 RMS 0.000599402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499315 RMS 0.000759197 Search for a local minimum. Step number 6 out of a maximum of 118 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 3 2 4 5 6 ITU= 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00284 0.00302 0.00320 0.00392 Eigenvalues --- 0.01443 0.02798 0.04055 0.04419 0.04575 Eigenvalues --- 0.04771 0.05492 0.05566 0.05576 0.05617 Eigenvalues --- 0.05654 0.05685 0.05813 0.06159 0.07162 Eigenvalues --- 0.08654 0.09238 0.12578 0.13797 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.16259 0.16761 Eigenvalues --- 0.19162 0.22737 0.23818 0.26698 0.27344 Eigenvalues --- 0.28069 0.28979 0.29270 0.31245 0.33371 Eigenvalues --- 0.33917 0.34064 0.34090 0.34159 0.34220 Eigenvalues --- 0.34258 0.34304 0.34328 0.34384 0.34457 Eigenvalues --- 0.34940 0.37390 0.40698 0.48325 0.51305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.46087709D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03438 -0.03438 Iteration 1 RMS(Cart)= 0.03668730 RMS(Int)= 0.00058631 Iteration 2 RMS(Cart)= 0.00076118 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00076 -0.00004 0.00140 0.00136 2.05526 R2 2.05905 0.00067 -0.00003 0.00094 0.00091 2.05996 R3 2.05638 0.00080 -0.00004 0.00142 0.00138 2.05776 R4 2.87281 0.00235 -0.00017 0.00803 0.00786 2.88066 R5 2.89762 0.00129 -0.00019 0.00635 0.00616 2.90378 R6 2.87450 0.00210 -0.00018 0.00768 0.00750 2.88200 R7 2.70524 0.00110 -0.00010 0.00082 0.00072 2.70595 R8 2.06196 0.00077 -0.00004 0.00129 0.00126 2.06322 R9 2.06088 0.00075 -0.00003 0.00111 0.00108 2.06196 R10 2.87955 0.00061 -0.00013 0.00390 0.00377 2.88332 R11 2.07310 0.00096 -0.00005 0.00205 0.00201 2.07510 R12 2.91937 0.00216 -0.00020 0.00846 0.00826 2.92763 R13 2.58405 0.00058 0.00001 -0.00196 -0.00195 2.58210 R14 2.05510 0.00088 -0.00005 0.00155 0.00151 2.05661 R15 2.05501 0.00078 -0.00004 0.00128 0.00125 2.05625 R16 2.05204 0.00075 -0.00004 0.00120 0.00116 2.05319 R17 2.05736 0.00068 -0.00004 0.00097 0.00094 2.05829 R18 2.05563 0.00062 -0.00003 0.00092 0.00089 2.05652 R19 2.05539 0.00081 -0.00004 0.00144 0.00140 2.05679 R20 2.68925 -0.00008 -0.00006 -0.00475 -0.00481 2.68444 R21 1.82838 0.00127 -0.00006 0.00074 0.00068 1.82906 A1 1.89787 -0.00030 0.00004 -0.00234 -0.00230 1.89557 A2 1.89698 -0.00030 0.00004 -0.00180 -0.00177 1.89521 A3 1.92681 0.00038 -0.00005 0.00233 0.00228 1.92909 A4 1.89708 -0.00023 0.00004 -0.00179 -0.00175 1.89533 A5 1.92412 0.00021 -0.00003 0.00131 0.00128 1.92541 A6 1.92038 0.00023 -0.00004 0.00212 0.00208 1.92246 A7 1.91941 -0.00024 0.00003 -0.00117 -0.00114 1.91827 A8 1.93361 -0.00059 0.00007 -0.00184 -0.00177 1.93183 A9 1.92637 0.00098 0.00002 0.00203 0.00204 1.92841 A10 1.95579 0.00111 0.00002 0.00277 0.00280 1.95859 A11 1.93821 -0.00108 -0.00007 -0.00596 -0.00603 1.93218 A12 1.78723 -0.00015 -0.00008 0.00447 0.00440 1.79163 A13 1.88435 0.00030 -0.00002 0.00542 0.00536 1.88971 A14 1.90528 0.00030 0.00002 -0.00436 -0.00436 1.90092 A15 2.00789 -0.00095 -0.00011 0.00123 0.00108 2.00897 A16 1.86941 -0.00024 0.00008 -0.00216 -0.00205 1.86736 A17 1.89718 0.00107 -0.00003 0.00815 0.00809 1.90528 A18 1.89501 -0.00043 0.00007 -0.00837 -0.00830 1.88670 A19 1.94738 0.00020 0.00002 -0.00077 -0.00075 1.94662 A20 1.93382 0.00083 -0.00009 0.00497 0.00487 1.93869 A21 1.98468 -0.00152 -0.00003 -0.00096 -0.00103 1.98366 A22 1.86008 -0.00054 0.00006 -0.00253 -0.00247 1.85762 A23 1.90667 0.00037 0.00013 -0.00548 -0.00535 1.90133 A24 1.82332 0.00075 -0.00008 0.00496 0.00487 1.82819 A25 1.88787 0.00033 -0.00005 0.00258 0.00253 1.89040 A26 1.92153 0.00013 -0.00001 0.00009 0.00007 1.92160 A27 1.92856 0.00023 -0.00005 0.00295 0.00289 1.93146 A28 1.90615 -0.00023 0.00004 -0.00230 -0.00226 1.90389 A29 1.90954 -0.00025 0.00003 -0.00153 -0.00150 1.90803 A30 1.90992 -0.00022 0.00004 -0.00181 -0.00178 1.90814 A31 1.91679 0.00019 -0.00007 0.00294 0.00287 1.91966 A32 1.94608 0.00042 -0.00005 0.00267 0.00262 1.94870 A33 1.91749 0.00021 -0.00002 0.00109 0.00107 1.91855 A34 1.90015 -0.00025 0.00003 -0.00114 -0.00112 1.89904 A35 1.89493 -0.00023 0.00005 -0.00212 -0.00208 1.89285 A36 1.88744 -0.00037 0.00007 -0.00367 -0.00361 1.88383 A37 1.91710 0.00250 -0.00042 0.01484 0.01442 1.93151 A38 1.73846 0.00189 -0.00054 0.02468 0.02415 1.76260 D1 1.06429 -0.00059 -0.00002 -0.00789 -0.00792 1.05637 D2 -3.04720 0.00023 0.00007 -0.00646 -0.00639 -3.05359 D3 -1.08011 0.00027 0.00003 -0.00095 -0.00091 -1.08103 D4 -1.03297 -0.00060 -0.00002 -0.00732 -0.00735 -1.04032 D5 1.13873 0.00023 0.00007 -0.00590 -0.00583 1.13290 D6 3.10581 0.00027 0.00003 -0.00038 -0.00035 3.10546 D7 -3.12515 -0.00058 -0.00003 -0.00729 -0.00732 -3.13247 D8 -0.95345 0.00025 0.00006 -0.00586 -0.00580 -0.95925 D9 1.01363 0.00029 0.00002 -0.00034 -0.00032 1.01331 D10 1.16094 0.00000 0.00095 0.03621 0.03716 1.19810 D11 -0.86558 -0.00004 0.00086 0.03813 0.03900 -0.82658 D12 -3.00045 0.00096 0.00083 0.05160 0.05243 -2.94802 D13 -0.99788 0.00015 0.00083 0.03748 0.03830 -0.95958 D14 -3.02440 0.00012 0.00074 0.03940 0.04014 -2.98426 D15 1.12391 0.00112 0.00071 0.05287 0.05358 1.17749 D16 -2.98482 0.00034 0.00096 0.03395 0.03491 -2.94992 D17 1.27184 0.00031 0.00087 0.03587 0.03675 1.30859 D18 -0.86303 0.00131 0.00084 0.04934 0.05018 -0.81285 D19 -1.08779 0.00024 0.00003 -0.00747 -0.00744 -1.09523 D20 3.08761 0.00016 0.00007 -0.00976 -0.00969 3.07792 D21 0.99533 0.00021 0.00003 -0.00760 -0.00756 0.98776 D22 1.06305 0.00029 0.00013 -0.00834 -0.00821 1.05484 D23 -1.04473 0.00020 0.00018 -0.01063 -0.01046 -1.05520 D24 -3.13702 0.00026 0.00013 -0.00847 -0.00834 3.13783 D25 3.14127 -0.00055 0.00001 -0.01143 -0.01141 3.12986 D26 1.03349 -0.00064 0.00006 -0.01372 -0.01366 1.01983 D27 -1.05880 -0.00058 0.00002 -0.01155 -0.01153 -1.07033 D28 1.07970 0.00114 0.00060 0.01444 0.01503 1.09473 D29 -1.05369 0.00151 0.00060 0.01859 0.01918 -1.03451 D30 3.13897 0.00081 0.00066 0.01561 0.01628 -3.12794 D31 -1.04990 -0.00024 0.00021 -0.01961 -0.01940 -1.06931 D32 -3.11950 -0.00023 0.00019 -0.01920 -0.01902 -3.13852 D33 1.11628 -0.00076 0.00038 -0.02832 -0.02794 1.08834 D34 1.06491 0.00031 0.00009 -0.00563 -0.00553 1.05938 D35 -1.00468 0.00032 0.00007 -0.00523 -0.00515 -1.00982 D36 -3.05209 -0.00022 0.00026 -0.01434 -0.01406 -3.06615 D37 3.09289 0.00037 0.00020 -0.00833 -0.00814 3.08475 D38 1.02330 0.00038 0.00018 -0.00792 -0.00775 1.01554 D39 -1.02412 -0.00016 0.00037 -0.01704 -0.01667 -1.04079 D40 1.04844 0.00043 0.00003 0.00040 0.00042 1.04885 D41 -1.03316 0.00042 0.00001 0.00158 0.00158 -1.03158 D42 3.13828 0.00046 0.00000 0.00188 0.00187 3.14015 D43 -1.07331 0.00004 0.00002 0.00003 0.00005 -1.07326 D44 3.12828 0.00004 0.00000 0.00122 0.00122 3.12950 D45 1.01654 0.00008 0.00000 0.00151 0.00150 1.01804 D46 -3.09076 -0.00048 -0.00012 0.00505 0.00494 -3.08582 D47 1.11083 -0.00049 -0.00013 0.00623 0.00611 1.11694 D48 -1.00092 -0.00045 -0.00014 0.00653 0.00640 -0.99452 D49 1.68100 0.00030 -0.00247 -0.06585 -0.06831 1.61268 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.135863 0.001800 NO RMS Displacement 0.036556 0.001200 NO Predicted change in Energy=-2.431904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.974799 -0.308529 1.822008 2 6 0 2.124087 0.458439 1.065473 3 1 0 2.110539 1.433969 1.551721 4 1 0 3.102144 0.311032 0.610040 5 6 0 1.033292 0.381202 0.003426 6 6 0 -0.343012 0.602861 0.649835 7 1 0 -0.403454 1.642277 0.978480 8 1 0 -0.418442 -0.018956 1.543281 9 6 0 -1.537281 0.290867 -0.247052 10 1 0 -1.548360 0.929637 -1.140174 11 6 0 -2.873082 0.549915 0.493666 12 1 0 -2.906493 1.598878 0.781732 13 1 0 -2.930238 -0.066739 1.388362 14 1 0 -3.718600 0.327110 -0.151273 15 6 0 1.307435 1.371635 -1.123422 16 1 0 1.288091 2.389837 -0.737094 17 1 0 0.572717 1.285215 -1.921566 18 1 0 2.290561 1.184072 -1.551107 19 8 0 1.078594 -0.881294 -0.670717 20 8 0 0.822378 -1.943724 0.236772 21 1 0 -0.135573 -2.042342 0.139684 22 8 0 -1.603501 -1.017163 -0.636521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087599 0.000000 3 H 1.768553 1.090082 0.000000 4 H 1.767379 1.088919 1.769472 0.000000 5 C 2.160880 1.524382 2.160091 2.157094 0.000000 6 C 2.752612 2.506031 2.743001 3.457724 1.536617 7 H 3.189557 2.792400 2.586921 3.767914 2.145991 8 H 2.426756 2.630714 2.916643 3.657097 2.153790 9 C 4.120072 3.893124 4.224791 4.717975 2.584327 10 H 4.766573 4.309729 4.570360 5.007305 2.876374 11 C 5.099350 5.030609 5.170833 5.981132 3.940629 12 H 5.342975 5.166027 5.078453 6.147499 4.196474 13 H 4.930101 5.091784 5.261961 6.094106 4.222353 14 H 6.059098 5.969481 6.172859 6.863119 4.754717 15 C 3.455993 2.508408 2.793788 2.711227 1.525090 16 H 3.781766 2.770999 2.613193 3.070341 2.155901 17 H 4.303510 3.465935 3.801414 3.708917 2.175997 18 H 3.702089 2.720431 3.118076 2.468080 2.154507 19 O 2.710151 2.429464 3.371140 2.675207 1.431929 20 O 2.552432 2.855096 3.846720 3.228093 2.346106 21 H 3.207802 3.495290 4.373054 4.030188 2.694138 22 O 4.398950 4.355352 4.958885 5.045901 3.052480 6 7 8 9 10 6 C 0.000000 7 H 1.091809 0.000000 8 H 1.091142 1.754685 0.000000 9 C 1.525787 2.147977 2.133796 0.000000 10 H 2.182608 2.511445 3.062266 1.098097 0.000000 11 C 2.535438 2.743604 2.729572 1.549236 2.137407 12 H 2.753339 2.511135 3.063942 2.155001 2.446657 13 H 2.772638 3.077885 2.517022 2.177794 3.048909 14 H 3.480288 3.741150 3.725898 2.183721 2.459859 15 C 2.541542 2.723670 3.467521 3.166781 2.889846 16 H 2.788791 2.522570 3.730234 3.553667 3.215604 17 H 2.813587 3.080693 3.832548 2.871380 2.288226 18 H 3.481043 3.723772 4.284998 4.141347 3.869227 19 O 2.442855 3.359275 2.808297 2.897630 3.225019 20 O 2.830874 3.861631 2.636538 3.285647 3.971471 21 H 2.701922 3.788371 2.478748 2.749220 3.530815 22 O 2.422400 3.334811 2.674382 1.366387 2.011650 11 12 13 14 15 11 C 0.000000 12 H 1.088311 0.000000 13 H 1.088123 1.772806 0.000000 14 H 1.086503 1.774094 1.774009 0.000000 15 C 4.557074 4.630166 5.131847 5.224666 0.000000 16 H 4.713326 4.530671 5.324155 5.446557 1.089201 17 H 4.271714 4.417137 5.005407 4.739969 1.088261 18 H 5.589854 5.711705 6.120600 6.229281 1.088408 19 O 4.361180 4.913428 4.579743 4.974247 2.309329 20 O 4.465496 5.172184 4.351018 5.091930 3.616216 21 H 3.786694 4.620465 3.643124 4.305466 3.915731 22 O 2.311902 3.248522 2.600709 2.552680 3.796970 16 17 18 19 20 16 H 0.000000 17 H 1.770572 0.000000 18 H 1.766758 1.760244 0.000000 19 O 3.278505 2.552312 2.551409 0.000000 20 O 4.465989 3.891889 3.890396 1.420542 0.000000 21 H 4.737063 3.977821 4.376602 1.865204 0.967896 22 O 4.469795 3.418803 4.565701 2.685752 2.739717 21 22 21 H 0.000000 22 O 1.951486 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 -1.965322 0.288465 1.838947 2 6 0 -2.122391 -0.465745 1.071244 3 1 0 -2.111777 -1.448834 1.542096 4 1 0 -3.101818 -0.306008 0.622968 5 6 0 -1.036319 -0.377686 0.005208 6 6 0 0.341862 -0.616780 0.641323 7 1 0 0.398266 -1.661526 0.953363 8 1 0 0.424950 -0.009453 1.544009 9 6 0 1.533470 -0.297135 -0.256409 10 1 0 1.536798 -0.921879 -1.159460 11 6 0 2.871400 -0.574876 0.473615 12 1 0 2.900527 -1.628388 0.745065 13 1 0 2.936193 0.027366 1.377560 14 1 0 3.714997 -0.346499 -0.171891 15 6 0 -1.321231 -1.348861 -1.135644 16 1 0 -1.305531 -2.373082 -0.765395 17 1 0 -0.589906 -1.253859 -1.935926 18 1 0 -2.305376 -1.149381 -1.555523 19 8 0 -1.078040 0.895445 -0.648869 20 8 0 -0.811722 1.942140 0.273868 21 1 0 0.146271 2.037162 0.173646 22 8 0 1.604884 1.016466 -0.625684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3149069 1.2089776 1.0260194 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.0989951415 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.0842304269 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.98D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.001650 -0.003709 0.011392 Ang= -1.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017581667 A.U. after 18 cycles NFock= 18 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000083601 -0.000377125 0.000135111 2 6 -0.000325636 -0.000002886 -0.000171886 3 1 -0.000061314 0.000412020 0.000164605 4 1 0.000188931 -0.000060020 -0.000256600 5 6 -0.000007380 -0.000076269 0.000524251 6 6 -0.000290445 -0.000114891 0.000622773 7 1 -0.000164685 0.000142034 0.000036988 8 1 0.000093428 -0.000157287 0.000651839 9 6 0.000260406 0.000935860 -0.000694129 10 1 -0.000082576 0.000450370 -0.000409463 11 6 0.000370576 0.000197511 0.000094403 12 1 0.000154881 0.000319253 0.000036105 13 1 0.000023043 -0.000269700 0.000298125 14 1 -0.000034820 -0.000147713 -0.000378384 15 6 -0.000096045 -0.000870329 0.000284137 16 1 -0.000043995 0.000166025 0.000352619 17 1 -0.000629074 -0.000147532 -0.000197685 18 1 0.000338250 -0.000130283 -0.000133987 19 8 -0.001346633 -0.000732255 -0.001556683 20 8 0.004643877 -0.000012499 0.003020297 21 1 -0.001583920 0.000829502 -0.002278068 22 8 -0.001323268 -0.000353787 -0.000144366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643877 RMS 0.000884865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942690 RMS 0.000787276 Search for a local minimum. Step number 7 out of a maximum of 118 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 3 2 4 5 6 7 DE= 5.70D-05 DEPred=-2.43D-04 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.65D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00286 0.00305 0.00320 0.00428 Eigenvalues --- 0.01863 0.02863 0.03919 0.04501 0.04656 Eigenvalues --- 0.04789 0.05474 0.05547 0.05597 0.05616 Eigenvalues --- 0.05639 0.05668 0.05791 0.06038 0.07668 Eigenvalues --- 0.08668 0.09305 0.12550 0.15314 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16157 0.16241 0.17853 Eigenvalues --- 0.19488 0.22796 0.23623 0.25433 0.26951 Eigenvalues --- 0.28228 0.29127 0.29516 0.32080 0.33415 Eigenvalues --- 0.33918 0.34064 0.34107 0.34157 0.34220 Eigenvalues --- 0.34259 0.34307 0.34338 0.34386 0.34464 Eigenvalues --- 0.34905 0.37842 0.41555 0.48258 0.51176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.51593866D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43347 0.39324 0.17329 Iteration 1 RMS(Cart)= 0.02770561 RMS(Int)= 0.00043427 Iteration 2 RMS(Cart)= 0.00053900 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 0.00037 -0.00058 0.00153 0.00095 2.05622 R2 2.05996 0.00044 -0.00034 0.00140 0.00106 2.06102 R3 2.05776 0.00028 -0.00057 0.00145 0.00088 2.05864 R4 2.88066 -0.00029 -0.00357 0.00358 0.00001 2.88067 R5 2.90378 0.00108 -0.00252 0.00331 0.00079 2.90457 R6 2.88200 -0.00094 -0.00335 0.00219 -0.00116 2.88084 R7 2.70595 0.00036 0.00012 0.00067 0.00079 2.70674 R8 2.06322 0.00016 -0.00052 0.00130 0.00078 2.06400 R9 2.06196 0.00062 -0.00045 0.00175 0.00130 2.06326 R10 2.88332 0.00097 -0.00150 0.00249 0.00099 2.88431 R11 2.07510 0.00060 -0.00090 0.00219 0.00128 2.07638 R12 2.92763 -0.00040 -0.00370 0.00326 -0.00044 2.92719 R13 2.58210 0.00044 0.00108 0.00077 0.00184 2.58394 R14 2.05661 0.00031 -0.00063 0.00159 0.00097 2.05758 R15 2.05625 0.00040 -0.00051 0.00153 0.00102 2.05727 R16 2.05319 0.00028 -0.00046 0.00135 0.00088 2.05408 R17 2.05829 0.00028 -0.00035 0.00122 0.00088 2.05917 R18 2.05652 0.00058 -0.00034 0.00152 0.00117 2.05769 R19 2.05679 0.00038 -0.00059 0.00158 0.00099 2.05778 R20 2.68444 -0.00069 0.00302 -0.00185 0.00117 2.68560 R21 1.82906 0.00171 -0.00007 0.00199 0.00192 1.83098 A1 1.89557 0.00013 0.00109 -0.00051 0.00058 1.89615 A2 1.89521 0.00011 0.00080 -0.00080 0.00001 1.89522 A3 1.92909 -0.00013 -0.00105 0.00079 -0.00025 1.92884 A4 1.89533 0.00012 0.00080 -0.00042 0.00037 1.89571 A5 1.92541 -0.00001 -0.00058 0.00069 0.00011 1.92552 A6 1.92246 -0.00020 -0.00099 0.00019 -0.00079 1.92167 A7 1.91827 -0.00014 0.00051 -0.00013 0.00038 1.91864 A8 1.93183 0.00100 0.00063 0.00041 0.00104 1.93287 A9 1.92841 -0.00116 -0.00128 0.00029 -0.00099 1.92742 A10 1.95859 -0.00128 -0.00167 0.00075 -0.00092 1.95766 A11 1.93218 0.00195 0.00376 0.00014 0.00390 1.93608 A12 1.79163 -0.00038 -0.00209 -0.00151 -0.00360 1.78803 A13 1.88971 -0.00052 -0.00294 0.00016 -0.00277 1.88694 A14 1.90092 -0.00028 0.00237 -0.00006 0.00232 1.90324 A15 2.00897 0.00140 -0.00007 0.00016 0.00010 2.00907 A16 1.86736 0.00014 0.00078 -0.00096 -0.00019 1.86716 A17 1.90528 -0.00122 -0.00444 0.00080 -0.00363 1.90164 A18 1.88670 0.00041 0.00434 -0.00019 0.00415 1.89086 A19 1.94662 0.00001 0.00032 0.00016 0.00048 1.94710 A20 1.93869 -0.00102 -0.00229 -0.00055 -0.00283 1.93586 A21 1.98366 0.00143 0.00075 -0.00028 0.00048 1.98414 A22 1.85762 0.00025 0.00112 -0.00199 -0.00087 1.85674 A23 1.90133 -0.00020 0.00236 0.00176 0.00412 1.90545 A24 1.82819 -0.00057 -0.00235 0.00083 -0.00152 1.82667 A25 1.89040 -0.00017 -0.00118 0.00071 -0.00047 1.88993 A26 1.92160 0.00002 0.00001 0.00034 0.00036 1.92196 A27 1.93146 -0.00039 -0.00137 -0.00032 -0.00169 1.92977 A28 1.90389 0.00012 0.00106 -0.00023 0.00083 1.90472 A29 1.90803 0.00025 0.00069 -0.00012 0.00058 1.90861 A30 1.90814 0.00018 0.00081 -0.00038 0.00042 1.90857 A31 1.91966 -0.00034 -0.00128 -0.00047 -0.00175 1.91791 A32 1.94870 -0.00036 -0.00123 0.00040 -0.00083 1.94787 A33 1.91855 0.00008 -0.00051 0.00101 0.00051 1.91906 A34 1.89904 0.00026 0.00049 -0.00018 0.00031 1.89935 A35 1.89285 0.00017 0.00095 -0.00021 0.00074 1.89358 A36 1.88383 0.00022 0.00169 -0.00058 0.00112 1.88495 A37 1.93151 -0.00162 -0.00603 -0.00113 -0.00716 1.92435 A38 1.76260 -0.00394 -0.01098 -0.00511 -0.01608 1.74652 D1 1.05637 0.00095 0.00459 -0.00136 0.00323 1.05960 D2 -3.05359 -0.00009 0.00326 -0.00021 0.00305 -3.05054 D3 -1.08103 -0.00064 0.00036 -0.00164 -0.00128 -1.08230 D4 -1.04032 0.00089 0.00428 -0.00168 0.00260 -1.03773 D5 1.13290 -0.00015 0.00295 -0.00053 0.00242 1.13531 D6 3.10546 -0.00071 0.00006 -0.00196 -0.00191 3.10355 D7 -3.13247 0.00088 0.00429 -0.00172 0.00257 -3.12990 D8 -0.95925 -0.00016 0.00296 -0.00057 0.00238 -0.95686 D9 1.01331 -0.00072 0.00006 -0.00200 -0.00194 1.01138 D10 1.19810 -0.00010 -0.02586 0.00145 -0.02441 1.17369 D11 -0.82658 0.00017 -0.02645 0.00254 -0.02391 -0.85049 D12 -2.94802 -0.00112 -0.03390 0.00273 -0.03117 -2.97919 D13 -0.95958 -0.00037 -0.02587 0.00050 -0.02537 -0.98495 D14 -2.98426 -0.00011 -0.02646 0.00159 -0.02488 -3.00914 D15 1.17749 -0.00140 -0.03391 0.00177 -0.03214 1.14535 D16 -2.94992 -0.00034 -0.02461 0.00182 -0.02278 -2.97270 D17 1.30859 -0.00007 -0.02519 0.00291 -0.02229 1.28630 D18 -0.81285 -0.00136 -0.03264 0.00310 -0.02955 -0.84240 D19 -1.09523 -0.00026 0.00406 -0.00213 0.00193 -1.09330 D20 3.07792 -0.00012 0.00511 -0.00184 0.00327 3.08119 D21 0.98776 -0.00021 0.00412 -0.00205 0.00207 0.98983 D22 1.05484 -0.00063 0.00399 -0.00146 0.00252 1.05736 D23 -1.05520 -0.00049 0.00504 -0.00118 0.00386 -1.05133 D24 3.13783 -0.00058 0.00405 -0.00139 0.00266 3.14049 D25 3.12986 0.00084 0.00640 -0.00183 0.00457 3.13443 D26 1.01983 0.00098 0.00745 -0.00154 0.00591 1.02574 D27 -1.07033 0.00089 0.00646 -0.00175 0.00471 -1.06562 D28 1.09473 -0.00119 -0.01156 0.00466 -0.00689 1.08784 D29 -1.03451 -0.00155 -0.01388 0.00454 -0.00934 -1.04385 D30 -3.12794 -0.00076 -0.01253 0.00445 -0.00808 -3.13602 D31 -1.06931 0.00030 0.00994 0.01938 0.02932 -1.03999 D32 -3.13852 0.00065 0.00983 0.02214 0.03197 -3.10655 D33 1.08834 0.00114 0.01392 0.02164 0.03557 1.12391 D34 1.05938 -0.00033 0.00268 0.02031 0.02298 1.08237 D35 -1.00982 0.00001 0.00257 0.02307 0.02563 -0.98419 D36 -3.06615 0.00051 0.00666 0.02258 0.02923 -3.03692 D37 3.08475 -0.00060 0.00358 0.01949 0.02307 3.10783 D38 1.01554 -0.00025 0.00347 0.02225 0.02573 1.04127 D39 -1.04079 0.00024 0.00756 0.02176 0.02933 -1.01146 D40 1.04885 -0.00039 -0.00036 -0.00059 -0.00095 1.04790 D41 -1.03158 -0.00044 -0.00095 -0.00094 -0.00188 -1.03346 D42 3.14015 -0.00042 -0.00107 -0.00048 -0.00154 3.13861 D43 -1.07326 0.00003 -0.00012 0.00079 0.00067 -1.07259 D44 3.12950 -0.00002 -0.00071 0.00045 -0.00026 3.12924 D45 1.01804 0.00000 -0.00083 0.00091 0.00008 1.01812 D46 -3.08582 0.00041 -0.00221 -0.00071 -0.00292 -3.08874 D47 1.11694 0.00036 -0.00279 -0.00106 -0.00385 1.11309 D48 -0.99452 0.00038 -0.00291 -0.00060 -0.00351 -0.99803 D49 1.61268 0.00161 0.05114 0.01279 0.06393 1.67661 Item Value Threshold Converged? Maximum Force 0.003943 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.103270 0.001800 NO RMS Displacement 0.027862 0.001200 NO Predicted change in Energy=-2.213231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.988957 -0.301209 1.824230 2 6 0 2.124683 0.467831 1.066519 3 1 0 2.099190 1.444059 1.552144 4 1 0 3.103153 0.333543 0.606823 5 6 0 1.031352 0.374109 0.008410 6 6 0 -0.346018 0.580736 0.658509 7 1 0 -0.405931 1.614522 1.005851 8 1 0 -0.422702 -0.057193 1.541263 9 6 0 -1.539830 0.292178 -0.247676 10 1 0 -1.533470 0.932992 -1.140214 11 6 0 -2.873376 0.578749 0.486450 12 1 0 -2.885635 1.628514 0.775199 13 1 0 -2.948846 -0.038088 1.380318 14 1 0 -3.719350 0.374335 -0.164738 15 6 0 1.287960 1.363825 -1.122359 16 1 0 1.258612 2.382660 -0.737025 17 1 0 0.548407 1.266774 -1.915649 18 1 0 2.271209 1.186507 -1.555435 19 8 0 1.094779 -0.888076 -0.665738 20 8 0 0.866420 -1.948405 0.252548 21 1 0 -0.080925 -2.094143 0.110829 22 8 0 -1.632037 -1.016022 -0.634707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088103 0.000000 3 H 1.769786 1.090643 0.000000 4 H 1.768169 1.089383 1.770542 0.000000 5 C 2.161079 1.524386 2.160598 2.156873 0.000000 6 C 2.754785 2.506708 2.742800 3.458404 1.537034 7 H 3.174155 2.778955 2.569654 3.756834 2.144597 8 H 2.440433 2.643899 2.934930 3.668447 2.156371 9 C 4.134881 3.897002 4.220029 4.721140 2.585202 10 H 4.766410 4.297456 4.550406 4.990966 2.865309 11 C 5.119205 5.032830 5.158573 5.982768 3.939201 12 H 5.346583 5.151247 5.048380 6.129509 4.183813 13 H 4.964695 5.108339 5.263929 6.112536 4.230132 14 H 6.082526 5.973062 6.160146 6.866114 4.753857 15 C 3.456316 2.508805 2.795979 2.710438 1.524475 16 H 3.781082 2.769373 2.613013 3.067106 2.154437 17 H 4.303539 3.466452 3.802887 3.709516 2.175337 18 H 3.703390 2.722610 3.122974 2.468812 2.154726 19 O 2.709964 2.428971 3.371453 2.673075 1.432344 20 O 2.538411 2.843233 3.836338 3.214930 2.341128 21 H 3.230290 3.513085 4.398769 4.034603 2.709229 22 O 4.434966 4.382800 4.975577 5.077868 3.072411 6 7 8 9 10 6 C 0.000000 7 H 1.092222 0.000000 8 H 1.091828 1.755443 0.000000 9 C 1.526311 2.146079 2.137835 0.000000 10 H 2.183925 2.518218 3.066690 1.098775 0.000000 11 C 2.533209 2.725966 2.742783 1.549003 2.137024 12 H 2.749747 2.490448 3.081315 2.154823 2.445590 13 H 2.771040 3.055775 2.531338 2.178249 3.049486 14 H 3.478463 3.726539 3.736917 2.182645 2.457992 15 C 2.540592 2.731556 3.469948 3.147998 2.854190 16 H 2.787344 2.529497 3.737686 3.527160 3.171722 17 H 2.810149 3.093034 3.827034 2.844768 2.246535 18 H 3.481147 3.729673 4.288763 4.127236 3.835656 19 O 2.446822 3.362936 2.804277 2.917008 3.232507 20 O 2.833967 3.857564 2.626653 3.325729 4.000213 21 H 2.743211 3.828955 2.512393 2.819832 3.583090 22 O 2.424023 3.333846 2.667713 1.367363 2.015913 11 12 13 14 15 11 C 0.000000 12 H 1.088822 0.000000 13 H 1.088661 1.774184 0.000000 14 H 1.086970 1.775255 1.775097 0.000000 15 C 4.530048 4.592351 5.116569 5.193196 0.000000 16 H 4.671650 4.475527 5.295835 5.398240 1.089665 17 H 4.236987 4.377690 4.979643 4.698499 1.088883 18 H 5.568251 5.676290 6.112876 6.203262 1.088933 19 O 4.384674 4.924756 4.610827 5.002052 2.305835 20 O 4.519656 5.210128 4.413325 5.157377 3.610946 21 H 3.883713 4.708074 3.750191 4.405389 3.918181 22 O 2.311106 3.248525 2.598205 2.551635 3.798401 16 17 18 19 20 16 H 0.000000 17 H 1.771651 0.000000 18 H 1.768030 1.761886 0.000000 19 O 3.275613 2.550329 2.545475 0.000000 20 O 4.459955 3.890962 3.881998 1.421160 0.000000 21 H 4.749209 3.974724 4.367109 1.854706 0.968910 22 O 4.462887 3.406802 4.575391 2.729992 2.810489 21 22 21 H 0.000000 22 O 2.030792 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 -1.990902 0.252297 1.828856 2 6 0 -2.119741 -0.506357 1.059562 3 1 0 -2.085097 -1.489577 1.530286 4 1 0 -3.099541 -0.374139 0.602105 5 6 0 -1.027627 -0.386470 0.002838 6 6 0 0.351780 -0.590226 0.649518 7 1 0 0.421333 -1.628575 0.981095 8 1 0 0.422826 0.034892 1.541856 9 6 0 1.542615 -0.276914 -0.252353 10 1 0 1.541914 -0.904119 -1.154528 11 6 0 2.878962 -0.562284 0.477135 12 1 0 2.900994 -1.616160 0.749889 13 1 0 2.948992 0.041565 1.380266 14 1 0 3.722825 -0.340192 -0.170996 15 6 0 -1.275413 -1.361210 -1.142809 16 1 0 -1.236550 -2.385471 -0.773012 17 1 0 -0.537016 -1.245286 -1.934641 18 1 0 -2.260382 -1.186417 -1.572993 19 8 0 -1.102897 0.885177 -0.652034 20 8 0 -0.884071 1.933490 0.282232 21 1 0 0.061848 2.090107 0.142604 22 8 0 1.622630 1.037813 -0.619465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3096060 1.2013350 1.0197508 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 515.1834270129 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 = 515.1686494932 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.00D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001103 0.002347 -0.007594 Ang= -0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.017769269 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000041098 -0.000027732 -0.000022584 2 6 -0.000138065 0.000009677 -0.000091864 3 1 -0.000033238 0.000025671 -0.000014599 4 1 -0.000018185 -0.000016890 -0.000055558 5 6 -0.000024002 0.000037174 0.000072782 6 6 0.000035483 0.000200297 -0.000053832 7 1 0.000095828 -0.000000268 0.000002660 8 1 -0.000014270 -0.000034663 -0.000049795 9 6 0.000268990 -0.000384799 0.000445582 10 1 -0.000153836 -0.000151528 -0.000116779 11 6 -0.000103489 0.000183703 0.000048195 12 1 0.000056532 -0.000040514 -0.000021562 13 1 0.000033865 -0.000011905 -0.000001500 14 1 0.000054052 -0.000062826 -0.000053214 15 6 0.000015566 -0.000104775 0.000192874 16 1 -0.000013792 0.000019328 0.000036435 17 1 -0.000039519 -0.000036386 0.000008359 18 1 -0.000005323 -0.000031662 0.000027642 19 8 -0.000000704 0.000365682 -0.000483635 20 8 -0.000187566 -0.000199296 0.000207806 21 1 -0.000054653 0.000031613 0.000211420 22 8 0.000267423 0.000230098 -0.000288832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483635 RMS 0.000147735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776072 RMS 0.000170995 Search for a local minimum. Step number 8 out of a maximum of 118 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 3 2 4 5 6 7 8 DE= -1.88D-04 DEPred=-2.21D-04 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4090D-02 4.0828D-01 Trust test= 8.48D-01 RLast= 1.36D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00303 0.00320 0.00335 0.00433 Eigenvalues --- 0.01834 0.03033 0.04020 0.04545 0.04673 Eigenvalues --- 0.04926 0.05485 0.05555 0.05598 0.05634 Eigenvalues --- 0.05648 0.05673 0.05797 0.06351 0.07759 Eigenvalues --- 0.08672 0.09254 0.12624 0.15809 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16040 0.16142 0.16541 0.17981 Eigenvalues --- 0.19828 0.23099 0.25359 0.26421 0.27592 Eigenvalues --- 0.28467 0.29111 0.29670 0.32271 0.33429 Eigenvalues --- 0.33913 0.34062 0.34107 0.34144 0.34216 Eigenvalues --- 0.34261 0.34309 0.34340 0.34385 0.34465 Eigenvalues --- 0.34681 0.37432 0.40287 0.48775 0.51190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.74008989D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69951 0.15735 0.13397 0.00917 Iteration 1 RMS(Cart)= 0.00733781 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00001 -0.00047 0.00054 0.00007 2.05628 R2 2.06102 0.00002 -0.00044 0.00056 0.00012 2.06114 R3 2.05864 0.00001 -0.00045 0.00051 0.00006 2.05869 R4 2.88067 -0.00029 -0.00108 0.00019 -0.00089 2.87978 R5 2.90457 -0.00053 -0.00107 -0.00010 -0.00116 2.90341 R6 2.88084 -0.00031 -0.00068 -0.00035 -0.00102 2.87982 R7 2.70674 -0.00015 -0.00031 0.00031 0.00000 2.70673 R8 2.06400 0.00000 -0.00040 0.00041 0.00001 2.06401 R9 2.06326 -0.00002 -0.00054 0.00060 0.00006 2.06332 R10 2.88431 -0.00029 -0.00080 0.00019 -0.00062 2.88369 R11 2.07638 0.00001 -0.00066 0.00073 0.00007 2.07646 R12 2.92719 -0.00004 -0.00100 0.00071 -0.00029 2.92690 R13 2.58394 -0.00016 -0.00028 0.00023 -0.00005 2.58389 R14 2.05758 -0.00004 -0.00049 0.00045 -0.00004 2.05753 R15 2.05727 0.00000 -0.00047 0.00054 0.00006 2.05733 R16 2.05408 0.00000 -0.00042 0.00047 0.00005 2.05413 R17 2.05917 0.00003 -0.00039 0.00051 0.00012 2.05929 R18 2.05769 0.00002 -0.00047 0.00062 0.00015 2.05784 R19 2.05778 -0.00001 -0.00049 0.00052 0.00003 2.05782 R20 2.68560 0.00044 0.00035 0.00073 0.00108 2.68668 R21 1.83098 0.00002 -0.00066 0.00101 0.00036 1.83133 A1 1.89615 0.00005 0.00014 0.00023 0.00037 1.89653 A2 1.89522 0.00005 0.00024 -0.00003 0.00021 1.89543 A3 1.92884 -0.00006 -0.00024 -0.00013 -0.00036 1.92847 A4 1.89571 0.00005 0.00013 0.00022 0.00035 1.89605 A5 1.92552 -0.00003 -0.00021 0.00011 -0.00010 1.92542 A6 1.92167 -0.00006 -0.00005 -0.00038 -0.00043 1.92124 A7 1.91864 0.00009 0.00004 0.00029 0.00034 1.91898 A8 1.93287 -0.00011 -0.00008 0.00041 0.00033 1.93321 A9 1.92742 0.00014 0.00000 0.00032 0.00032 1.92774 A10 1.95766 0.00010 -0.00013 0.00001 -0.00011 1.95755 A11 1.93608 -0.00032 -0.00029 -0.00071 -0.00100 1.93508 A12 1.78803 0.00010 0.00047 -0.00037 0.00010 1.78813 A13 1.88694 0.00024 0.00007 0.00088 0.00095 1.88789 A14 1.90324 0.00017 -0.00008 -0.00021 -0.00029 1.90296 A15 2.00907 -0.00078 -0.00016 -0.00225 -0.00240 2.00667 A16 1.86716 -0.00010 0.00033 0.00022 0.00055 1.86771 A17 1.90164 0.00036 -0.00006 0.00151 0.00145 1.90309 A18 1.89086 0.00014 -0.00008 0.00002 -0.00006 1.89079 A19 1.94710 0.00014 -0.00004 0.00078 0.00074 1.94784 A20 1.93586 0.00003 0.00018 0.00024 0.00042 1.93628 A21 1.98414 -0.00014 0.00001 0.00004 0.00005 1.98419 A22 1.85674 -0.00010 0.00060 -0.00097 -0.00037 1.85638 A23 1.90545 -0.00016 -0.00051 -0.00150 -0.00201 1.90344 A24 1.82667 0.00024 -0.00022 0.00135 0.00113 1.82780 A25 1.88993 -0.00005 -0.00021 -0.00008 -0.00029 1.88965 A26 1.92196 -0.00002 -0.00011 0.00003 -0.00008 1.92188 A27 1.92977 -0.00011 0.00011 -0.00082 -0.00071 1.92905 A28 1.90472 0.00004 0.00006 0.00024 0.00030 1.90502 A29 1.90861 0.00009 0.00003 0.00051 0.00055 1.90915 A30 1.90857 0.00006 0.00012 0.00014 0.00025 1.90882 A31 1.91791 -0.00002 0.00013 -0.00035 -0.00022 1.91769 A32 1.94787 -0.00006 -0.00011 -0.00034 -0.00046 1.94741 A33 1.91906 -0.00004 -0.00030 0.00012 -0.00018 1.91888 A34 1.89935 0.00004 0.00006 0.00015 0.00021 1.89956 A35 1.89358 0.00004 0.00006 0.00026 0.00032 1.89390 A36 1.88495 0.00005 0.00016 0.00019 0.00035 1.88530 A37 1.92435 -0.00069 0.00020 -0.00219 -0.00199 1.92236 A38 1.74652 0.00022 0.00152 -0.00229 -0.00077 1.74575 D1 1.05960 -0.00012 0.00017 0.00001 0.00018 1.05978 D2 -3.05054 0.00000 -0.00002 0.00053 0.00051 -3.05004 D3 -1.08230 0.00013 0.00051 0.00049 0.00100 -1.08131 D4 -1.03773 -0.00012 0.00028 -0.00026 0.00002 -1.03771 D5 1.13531 -0.00001 0.00009 0.00026 0.00035 1.13566 D6 3.10355 0.00013 0.00062 0.00022 0.00083 3.10439 D7 -3.12990 -0.00013 0.00028 -0.00035 -0.00007 -3.12997 D8 -0.95686 -0.00001 0.00010 0.00016 0.00026 -0.95661 D9 1.01138 0.00012 0.00062 0.00012 0.00074 1.01212 D10 1.17369 0.00003 0.00176 0.00082 0.00259 1.17628 D11 -0.85049 -0.00008 0.00137 0.00020 0.00158 -0.84892 D12 -2.97919 0.00014 0.00164 0.00191 0.00355 -2.97564 D13 -0.98495 0.00003 0.00192 0.00007 0.00199 -0.98296 D14 -3.00914 -0.00007 0.00153 -0.00055 0.00098 -3.00816 D15 1.14535 0.00015 0.00180 0.00116 0.00296 1.14831 D16 -2.97270 0.00005 0.00159 0.00095 0.00255 -2.97015 D17 1.28630 -0.00006 0.00121 0.00033 0.00154 1.28784 D18 -0.84240 0.00016 0.00147 0.00204 0.00351 -0.83888 D19 -1.09330 0.00001 0.00048 0.00047 0.00095 -1.09236 D20 3.08119 0.00002 0.00038 0.00074 0.00112 3.08231 D21 0.98983 0.00002 0.00045 0.00064 0.00110 0.99093 D22 1.05736 0.00012 0.00038 0.00116 0.00155 1.05890 D23 -1.05133 0.00012 0.00029 0.00143 0.00172 -1.04961 D24 3.14049 0.00013 0.00036 0.00134 0.00170 -3.14100 D25 3.13443 -0.00015 0.00026 0.00012 0.00037 3.13480 D26 1.02574 -0.00015 0.00016 0.00039 0.00055 1.02629 D27 -1.06562 -0.00014 0.00023 0.00029 0.00052 -1.06510 D28 1.08784 0.00003 -0.00024 -0.00233 -0.00257 1.08527 D29 -1.04385 0.00003 -0.00010 -0.00244 -0.00254 -1.04638 D30 -3.13602 0.00001 -0.00008 -0.00191 -0.00199 -3.13801 D31 -1.03999 -0.00008 -0.00609 -0.00581 -0.01189 -1.05189 D32 -3.10655 -0.00007 -0.00693 -0.00525 -0.01219 -3.11873 D33 1.12391 -0.00030 -0.00679 -0.00717 -0.01396 1.10995 D34 1.08237 -0.00004 -0.00614 -0.00507 -0.01121 1.07116 D35 -0.98419 -0.00002 -0.00698 -0.00452 -0.01150 -0.99569 D36 -3.03692 -0.00025 -0.00684 -0.00643 -0.01328 -3.05020 D37 3.10783 0.00012 -0.00582 -0.00400 -0.00982 3.09801 D38 1.04127 0.00014 -0.00667 -0.00344 -0.01011 1.03116 D39 -1.01146 -0.00009 -0.00653 -0.00536 -0.01189 -1.02335 D40 1.04790 0.00005 0.00022 0.00150 0.00172 1.04962 D41 -1.03346 0.00004 0.00034 0.00124 0.00158 -1.03188 D42 3.13861 0.00006 0.00020 0.00159 0.00178 3.14039 D43 -1.07259 -0.00008 -0.00021 0.00102 0.00081 -1.07177 D44 3.12924 -0.00008 -0.00010 0.00077 0.00067 3.12991 D45 1.01812 -0.00006 -0.00024 0.00111 0.00088 1.01899 D46 -3.08874 0.00004 0.00020 0.00253 0.00273 -3.08601 D47 1.11309 0.00004 0.00032 0.00227 0.00259 1.11567 D48 -0.99803 0.00005 0.00018 0.00262 0.00279 -0.99524 D49 1.67661 -0.00033 -0.00877 0.00753 -0.00124 1.67537 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.023297 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-9.878219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.986103 -0.302621 1.823505 2 6 0 2.124447 0.465841 1.065633 3 1 0 2.102533 1.442465 1.550779 4 1 0 3.102048 0.327735 0.605148 5 6 0 1.030664 0.375527 0.008377 6 6 0 -0.345355 0.587209 0.658259 7 1 0 -0.403589 1.621942 1.003070 8 1 0 -0.423269 -0.048940 1.542229 9 6 0 -1.537738 0.296874 -0.248689 10 1 0 -1.536289 0.942380 -1.137908 11 6 0 -2.872706 0.570970 0.487288 12 1 0 -2.891804 1.619379 0.780475 13 1 0 -2.943399 -0.050416 1.378431 14 1 0 -3.717130 0.363260 -0.164915 15 6 0 1.290017 1.362956 -1.123036 16 1 0 1.265509 2.382165 -0.738168 17 1 0 0.548668 1.268277 -1.915041 18 1 0 2.271925 1.180834 -1.557204 19 8 0 1.088275 -0.887500 -0.664711 20 8 0 0.858783 -1.944767 0.257698 21 1 0 -0.089905 -2.086299 0.119446 22 8 0 -1.621185 -1.009072 -0.645113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088138 0.000000 3 H 1.770102 1.090706 0.000000 4 H 1.768354 1.089414 1.770839 0.000000 5 C 2.160426 1.523912 2.160153 2.156167 0.000000 6 C 2.754141 2.506113 2.742300 3.457562 1.536419 7 H 3.176112 2.780548 2.571545 3.758032 2.144772 8 H 2.438964 2.642537 2.933264 3.667133 2.155643 9 C 4.131687 3.894559 4.219245 4.717797 2.582432 10 H 4.767310 4.299264 4.551939 4.993016 2.867845 11 C 5.114359 5.031608 5.161736 5.980865 3.937493 12 H 5.345649 5.155069 5.056487 6.133950 4.186771 13 H 4.955975 5.103668 5.264962 6.106423 4.225122 14 H 6.076519 5.970661 6.162529 6.862613 4.750971 15 C 3.455545 2.508258 2.795673 2.709568 1.523934 16 H 3.780146 2.768351 2.612072 3.065625 2.153851 17 H 4.302403 3.465746 3.802202 3.708871 2.174594 18 H 3.702908 2.722543 3.123572 2.468329 2.154134 19 O 2.709132 2.428842 3.371327 2.672942 1.432342 20 O 2.533623 2.840017 3.833055 3.212044 2.339972 21 H 3.224148 3.508852 4.394049 4.031381 2.707138 22 O 4.427830 4.373989 4.969713 5.065485 3.062102 6 7 8 9 10 6 C 0.000000 7 H 1.092227 0.000000 8 H 1.091860 1.755826 0.000000 9 C 1.525984 2.146859 2.137525 0.000000 10 H 2.184191 2.515672 3.066703 1.098814 0.000000 11 C 2.533180 2.732602 2.738053 1.548849 2.136637 12 H 2.750402 2.498153 3.075259 2.154458 2.444574 13 H 2.770388 3.064036 2.525448 2.178076 3.049191 14 H 3.478022 3.732027 3.732797 2.182012 2.457268 15 C 2.539535 2.730513 3.468780 3.145984 2.857466 16 H 2.786891 2.528979 3.736636 3.527920 3.175350 17 H 2.808025 3.089862 3.825237 2.841381 2.248820 18 H 3.480061 3.729337 4.287528 4.123970 3.838641 19 O 2.445467 3.362210 2.803307 2.910629 3.234303 20 O 2.832189 3.856239 2.624469 3.320345 4.002462 21 H 2.739200 3.824950 2.507244 2.812695 3.584112 22 O 2.423764 3.334859 2.672325 1.367337 2.014502 11 12 13 14 15 11 C 0.000000 12 H 1.088799 0.000000 13 H 1.088694 1.774381 0.000000 14 H 1.086998 1.775601 1.775304 0.000000 15 C 4.533062 4.601818 5.116324 5.195086 0.000000 16 H 4.680491 4.491254 5.302108 5.406597 1.089730 17 H 4.238305 4.384738 4.977997 4.698833 1.088960 18 H 5.569481 5.685170 6.110118 6.202877 1.088951 19 O 4.375341 4.920775 4.596688 4.990603 2.305497 20 O 4.506180 5.200320 4.393312 5.142428 3.610183 21 H 3.865277 4.692509 3.724552 4.386110 3.917308 22 O 2.311962 3.248927 2.600385 2.550857 3.785503 16 17 18 19 20 16 H 0.000000 17 H 1.771902 0.000000 18 H 1.768302 1.762188 0.000000 19 O 3.275289 2.549878 2.544716 0.000000 20 O 4.458645 3.891095 3.880750 1.421731 0.000000 21 H 4.747611 3.974933 4.366183 1.854758 0.969099 22 O 4.454453 3.392242 4.558937 2.712257 2.800149 21 22 21 H 0.000000 22 O 2.022322 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 -1.988608 0.261604 1.827195 2 6 0 -2.120786 -0.497897 1.059255 3 1 0 -2.091372 -1.480605 1.531547 4 1 0 -3.099329 -0.361377 0.600300 5 6 0 -1.027499 -0.385193 0.003636 6 6 0 0.349980 -0.594663 0.651138 7 1 0 0.416197 -1.633349 0.982357 8 1 0 0.422732 0.030414 1.543408 9 6 0 1.540270 -0.283167 -0.251527 10 1 0 1.544055 -0.916935 -1.149143 11 6 0 2.877167 -0.556494 0.481229 12 1 0 2.904367 -1.608481 0.760635 13 1 0 2.942812 0.053671 1.380475 14 1 0 3.720094 -0.333669 -0.167913 15 6 0 -1.278892 -1.359674 -1.140725 16 1 0 -1.246528 -2.383626 -0.769261 17 1 0 -0.538123 -1.248834 -1.931175 18 1 0 -2.262090 -1.179522 -1.572789 19 8 0 -1.094799 0.886075 -0.652833 20 8 0 -0.873763 1.932897 0.283449 21 1 0 0.073824 2.083617 0.147380 22 8 0 1.613628 1.028481 -0.630748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3125192 1.2037767 1.0230669 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 515.5485434862 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 = 515.5337638949 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001146 -0.000122 0.000882 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017777945 A.U. after 17 cycles NFock= 17 Conv=0.24D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000007677 0.000030161 -0.000023966 2 6 0.000024698 -0.000014738 0.000001847 3 1 -0.000012005 -0.000020619 -0.000031004 4 1 -0.000001050 0.000005622 0.000012315 5 6 0.000052255 0.000037726 -0.000112748 6 6 -0.000097314 -0.000008726 0.000082485 7 1 -0.000015206 -0.000040847 -0.000019794 8 1 0.000004435 0.000023154 -0.000012560 9 6 -0.000002806 -0.000098507 -0.000076745 10 1 -0.000018489 0.000047055 0.000023892 11 6 -0.000019890 0.000045079 0.000004527 12 1 0.000018592 -0.000034058 -0.000012814 13 1 0.000001725 0.000000904 -0.000016203 14 1 0.000013910 -0.000001682 0.000008212 15 6 0.000018645 0.000062187 0.000016746 16 1 -0.000001855 -0.000004537 -0.000026507 17 1 0.000027204 0.000010021 0.000012364 18 1 -0.000021731 0.000010435 0.000005645 19 8 0.000106131 0.000057277 0.000111498 20 8 -0.000098160 -0.000141206 -0.000099572 21 1 -0.000036755 0.000012799 0.000053931 22 8 0.000049989 0.000022501 0.000098450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141206 RMS 0.000048320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258042 RMS 0.000042434 Search for a local minimum. Step number 9 out of a maximum of 118 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 3 2 4 5 6 7 8 9 DE= -8.68D-06 DEPred=-9.88D-06 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 1.4142D-01 1.1266D-01 Trust test= 8.78D-01 RLast= 3.76D-02 DXMaxT set to 1.13D-01 ITU= 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00303 0.00320 0.00372 0.00431 Eigenvalues --- 0.02004 0.03015 0.04006 0.04586 0.04713 Eigenvalues --- 0.04957 0.05489 0.05560 0.05602 0.05640 Eigenvalues --- 0.05670 0.05717 0.05799 0.06404 0.07665 Eigenvalues --- 0.08655 0.09232 0.12616 0.15606 0.15938 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16083 0.16133 0.16596 0.17837 Eigenvalues --- 0.20008 0.22772 0.24739 0.26478 0.27979 Eigenvalues --- 0.28888 0.29694 0.30070 0.31774 0.33451 Eigenvalues --- 0.33924 0.34061 0.34101 0.34148 0.34216 Eigenvalues --- 0.34264 0.34310 0.34339 0.34392 0.34466 Eigenvalues --- 0.34971 0.37509 0.41630 0.48787 0.51052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.01730520D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77983 0.16967 0.05027 0.01798 -0.01774 Iteration 1 RMS(Cart)= 0.00180328 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 -0.00004 -0.00008 0.00000 -0.00008 2.05620 R2 2.06114 -0.00003 -0.00010 0.00004 -0.00006 2.06108 R3 2.05869 -0.00001 -0.00008 0.00007 -0.00001 2.05868 R4 2.87978 -0.00001 0.00010 -0.00019 -0.00009 2.87969 R5 2.90341 0.00009 0.00012 0.00023 0.00035 2.90376 R6 2.87982 0.00005 0.00019 -0.00012 0.00007 2.87989 R7 2.70673 0.00003 -0.00009 0.00022 0.00013 2.70686 R8 2.06401 -0.00004 -0.00006 -0.00005 -0.00011 2.06390 R9 2.06332 -0.00002 -0.00010 0.00005 -0.00005 2.06327 R10 2.88369 -0.00005 0.00002 -0.00005 -0.00003 2.88367 R11 2.07646 0.00001 -0.00011 0.00013 0.00003 2.07649 R12 2.92690 -0.00002 -0.00002 -0.00002 -0.00004 2.92686 R13 2.58389 -0.00005 -0.00008 -0.00005 -0.00013 2.58376 R14 2.05753 -0.00004 -0.00006 -0.00002 -0.00009 2.05744 R15 2.05733 -0.00001 -0.00009 0.00006 -0.00003 2.05730 R16 2.05413 -0.00002 -0.00008 0.00004 -0.00003 2.05409 R17 2.05929 -0.00001 -0.00009 0.00007 -0.00002 2.05927 R18 2.05784 -0.00003 -0.00011 0.00007 -0.00004 2.05779 R19 2.05782 -0.00002 -0.00008 0.00003 -0.00005 2.05777 R20 2.68668 0.00009 -0.00032 0.00057 0.00025 2.68693 R21 1.83133 0.00003 -0.00021 0.00034 0.00014 1.83147 A1 1.89653 0.00001 -0.00009 0.00015 0.00006 1.89659 A2 1.89543 -0.00001 -0.00003 0.00006 0.00004 1.89546 A3 1.92847 0.00001 0.00007 -0.00003 0.00004 1.92851 A4 1.89605 0.00000 -0.00007 0.00007 0.00000 1.89605 A5 1.92542 -0.00004 0.00000 -0.00021 -0.00021 1.92521 A6 1.92124 0.00002 0.00011 -0.00003 0.00008 1.92132 A7 1.91898 0.00002 -0.00008 0.00009 0.00001 1.91899 A8 1.93321 -0.00006 -0.00009 -0.00021 -0.00029 1.93291 A9 1.92774 0.00004 -0.00001 0.00000 -0.00001 1.92773 A10 1.95755 0.00004 0.00008 -0.00023 -0.00015 1.95740 A11 1.93508 -0.00007 -0.00001 0.00016 0.00015 1.93523 A12 1.78813 0.00002 0.00012 0.00019 0.00031 1.78844 A13 1.88789 0.00001 -0.00008 0.00000 -0.00008 1.88781 A14 1.90296 0.00002 -0.00004 0.00026 0.00021 1.90317 A15 2.00667 -0.00005 0.00047 -0.00048 -0.00001 2.00665 A16 1.86771 -0.00001 -0.00007 0.00000 -0.00007 1.86764 A17 1.90309 0.00003 -0.00015 -0.00001 -0.00016 1.90293 A18 1.89079 -0.00001 -0.00016 0.00026 0.00010 1.89090 A19 1.94784 0.00002 -0.00017 0.00025 0.00008 1.94791 A20 1.93628 0.00003 0.00000 -0.00005 -0.00005 1.93623 A21 1.98419 -0.00008 -0.00005 0.00007 0.00001 1.98420 A22 1.85638 -0.00004 0.00015 -0.00051 -0.00036 1.85602 A23 1.90344 0.00005 0.00030 -0.00010 0.00020 1.90364 A24 1.82780 0.00003 -0.00022 0.00030 0.00009 1.82789 A25 1.88965 -0.00002 0.00006 -0.00020 -0.00014 1.88951 A26 1.92188 0.00000 -0.00001 -0.00002 -0.00002 1.92185 A27 1.92905 0.00000 0.00021 -0.00024 -0.00003 1.92902 A28 1.90502 0.00001 -0.00008 0.00014 0.00005 1.90508 A29 1.90915 0.00001 -0.00013 0.00025 0.00012 1.90927 A30 1.90882 0.00000 -0.00006 0.00008 0.00002 1.90884 A31 1.91769 0.00003 0.00010 0.00008 0.00018 1.91787 A32 1.94741 0.00001 0.00012 -0.00014 -0.00002 1.94739 A33 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A34 1.89956 -0.00002 -0.00005 -0.00002 -0.00007 1.89949 A35 1.89390 -0.00001 -0.00008 0.00005 -0.00004 1.89387 A36 1.88530 -0.00001 -0.00010 0.00004 -0.00006 1.88524 A37 1.92236 0.00026 0.00058 0.00039 0.00097 1.92333 A38 1.74575 0.00005 0.00070 -0.00037 0.00033 1.74608 D1 1.05978 -0.00003 -0.00021 0.00040 0.00019 1.05997 D2 -3.05004 0.00000 -0.00023 0.00002 -0.00020 -3.05024 D3 -1.08131 0.00001 -0.00014 0.00014 0.00000 -1.08131 D4 -1.03771 -0.00003 -0.00015 0.00037 0.00022 -1.03748 D5 1.13566 0.00000 -0.00016 -0.00001 -0.00017 1.13549 D6 3.10439 0.00002 -0.00007 0.00011 0.00004 3.10442 D7 -3.12997 -0.00002 -0.00013 0.00044 0.00031 -3.12966 D8 -0.95661 0.00001 -0.00014 0.00006 -0.00008 -0.95669 D9 1.01212 0.00003 -0.00005 0.00018 0.00012 1.01224 D10 1.17628 0.00001 0.00115 0.00025 0.00140 1.17768 D11 -0.84892 0.00000 0.00130 0.00011 0.00141 -0.84750 D12 -2.97564 0.00003 0.00121 -0.00009 0.00112 -2.97452 D13 -0.98296 0.00004 0.00126 0.00062 0.00188 -0.98108 D14 -3.00816 0.00003 0.00141 0.00048 0.00189 -3.00627 D15 1.14831 0.00006 0.00132 0.00028 0.00160 1.14991 D16 -2.97015 0.00003 0.00108 0.00042 0.00149 -2.96866 D17 1.28784 0.00002 0.00123 0.00028 0.00150 1.28934 D18 -0.83888 0.00005 0.00114 0.00008 0.00121 -0.83767 D19 -1.09236 0.00001 -0.00029 0.00032 0.00003 -1.09233 D20 3.08231 0.00000 -0.00037 0.00038 0.00001 3.08232 D21 0.99093 0.00001 -0.00033 0.00043 0.00010 0.99103 D22 1.05890 0.00001 -0.00040 0.00012 -0.00028 1.05863 D23 -1.04961 0.00001 -0.00048 0.00018 -0.00030 -1.04991 D24 -3.14100 0.00002 -0.00044 0.00023 -0.00021 -3.14121 D25 3.13480 -0.00003 -0.00030 0.00031 0.00001 3.13481 D26 1.02629 -0.00003 -0.00039 0.00037 -0.00001 1.02628 D27 -1.06510 -0.00003 -0.00034 0.00042 0.00008 -1.06502 D28 1.08527 0.00010 0.00122 0.00044 0.00166 1.08693 D29 -1.04638 0.00010 0.00133 0.00021 0.00155 -1.04484 D30 -3.13801 0.00006 0.00118 0.00030 0.00148 -3.13653 D31 -1.05189 -0.00001 0.00125 0.00074 0.00199 -1.04989 D32 -3.11873 0.00001 0.00117 0.00125 0.00242 -3.11631 D33 1.10995 0.00000 0.00148 0.00085 0.00233 1.11228 D34 1.07116 0.00000 0.00136 0.00040 0.00176 1.07291 D35 -0.99569 0.00002 0.00127 0.00091 0.00219 -0.99351 D36 -3.05020 0.00002 0.00158 0.00051 0.00210 -3.04810 D37 3.09801 0.00000 0.00110 0.00054 0.00164 3.09965 D38 1.03116 0.00002 0.00102 0.00105 0.00207 1.03323 D39 -1.02335 0.00002 0.00133 0.00065 0.00198 -1.02136 D40 1.04962 0.00002 -0.00032 -0.00028 -0.00060 1.04903 D41 -1.03188 0.00002 -0.00025 -0.00032 -0.00057 -1.03245 D42 3.14039 0.00002 -0.00031 -0.00024 -0.00056 3.13983 D43 -1.07177 0.00001 -0.00020 -0.00024 -0.00044 -1.07221 D44 3.12991 0.00001 -0.00013 -0.00027 -0.00041 3.12950 D45 1.01899 0.00001 -0.00020 -0.00020 -0.00040 1.01859 D46 -3.08601 -0.00004 -0.00052 -0.00004 -0.00055 -3.08656 D47 1.11567 -0.00004 -0.00045 -0.00008 -0.00052 1.11515 D48 -0.99524 -0.00004 -0.00051 0.00000 -0.00051 -0.99575 D49 1.67537 -0.00010 -0.00421 -0.00148 -0.00569 1.66968 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007684 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-9.847800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.986787 -0.303240 1.822918 2 6 0 2.124720 0.465639 1.065456 3 1 0 2.102259 1.442014 1.551005 4 1 0 3.102379 0.328303 0.604878 5 6 0 1.030914 0.375458 0.008279 6 6 0 -0.345285 0.586533 0.658411 7 1 0 -0.404241 1.621469 1.002305 8 1 0 -0.422635 -0.048822 1.542969 9 6 0 -1.537624 0.294759 -0.248110 10 1 0 -1.535808 0.938313 -1.138761 11 6 0 -2.872537 0.571631 0.486887 12 1 0 -2.890555 1.620611 0.777917 13 1 0 -2.944089 -0.047898 1.379236 14 1 0 -3.716926 0.363420 -0.165172 15 6 0 1.290003 1.363959 -1.122307 16 1 0 1.265119 2.382892 -0.736772 17 1 0 0.548775 1.269641 -1.914437 18 1 0 2.271963 1.182527 -1.556580 19 8 0 1.088986 -0.887249 -0.665510 20 8 0 0.857949 -1.945994 0.255019 21 1 0 -0.091732 -2.083748 0.119293 22 8 0 -1.621819 -1.012021 -0.641372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088095 0.000000 3 H 1.770080 1.090675 0.000000 4 H 1.768336 1.089408 1.770805 0.000000 5 C 2.160379 1.523865 2.159936 2.156182 0.000000 6 C 2.754330 2.506238 2.742088 3.457735 1.536603 7 H 3.177251 2.781290 2.572124 3.758538 2.144831 8 H 2.438937 2.642292 2.932191 3.667146 2.155943 9 C 4.131372 3.894537 4.219213 4.717875 2.582564 10 H 4.766726 4.299007 4.552372 4.992511 2.867154 11 C 5.115018 5.031755 5.161251 5.981033 3.937573 12 H 5.346185 5.154573 5.055468 6.133128 4.185770 13 H 4.957377 5.104410 5.264501 6.107448 4.226039 14 H 6.076947 5.970739 6.162106 6.862735 4.751023 15 C 3.455346 2.507995 2.795076 2.709328 1.523971 16 H 3.779963 2.768176 2.611509 3.065434 2.154006 17 H 4.302285 3.465514 3.801620 3.708634 2.174594 18 H 3.702680 2.722257 3.123015 2.468034 2.154147 19 O 2.709131 2.428846 3.371221 2.673051 1.432409 20 O 2.535986 2.842093 3.834904 3.214389 2.340927 21 H 3.223785 3.508170 4.392539 4.031889 2.705615 22 O 4.426865 4.374162 4.969664 5.066325 3.063354 6 7 8 9 10 6 C 0.000000 7 H 1.092168 0.000000 8 H 1.091834 1.755713 0.000000 9 C 1.525970 2.146684 2.137571 0.000000 10 H 2.184244 2.516209 3.066800 1.098829 0.000000 11 C 2.533110 2.731355 2.739031 1.548829 2.136360 12 H 2.749909 2.496419 3.076189 2.154307 2.444284 13 H 2.770537 3.062628 2.526764 2.178030 3.048963 14 H 3.477935 3.730894 3.733637 2.181960 2.456757 15 C 2.539589 2.729606 3.468829 3.146885 2.857736 16 H 2.786905 2.528026 3.736169 3.529087 3.177042 17 H 2.808118 3.088593 3.825655 2.842552 2.248763 18 H 3.480141 3.728623 4.287690 4.124704 3.838403 19 O 2.445799 3.362291 2.804521 2.910403 3.232057 20 O 2.832700 3.857246 2.626399 3.318566 3.998990 21 H 2.735935 3.821780 2.505449 2.807647 3.577836 22 O 2.423706 3.334582 2.671543 1.367267 2.014596 11 12 13 14 15 11 C 0.000000 12 H 1.088753 0.000000 13 H 1.088679 1.774365 0.000000 14 H 1.086980 1.775623 1.775291 0.000000 15 C 4.532553 4.599325 5.116502 5.194856 0.000000 16 H 4.679552 4.488316 5.301288 5.406086 1.089717 17 H 4.237801 4.381888 4.978382 4.698656 1.088938 18 H 5.569097 5.682728 6.110660 6.202721 1.088924 19 O 4.376073 4.920325 4.599042 4.991122 2.305864 20 O 4.506520 5.200517 4.395693 5.141929 3.611023 21 H 3.862517 4.689293 3.723987 4.383102 3.916305 22 O 2.311973 3.248819 2.600152 2.551093 3.788837 16 17 18 19 20 16 H 0.000000 17 H 1.771828 0.000000 18 H 1.768248 1.762109 0.000000 19 O 3.275657 2.550259 2.545076 0.000000 20 O 4.459674 3.891329 3.881878 1.421863 0.000000 21 H 4.746026 3.973855 4.366252 1.855160 0.969170 22 O 4.457460 3.396786 4.562366 2.713782 2.797332 21 22 21 H 0.000000 22 O 2.017021 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 -1.988456 0.261543 1.827486 2 6 0 -2.120928 -0.497766 1.059468 3 1 0 -2.091315 -1.480575 1.531465 4 1 0 -3.099627 -0.361165 0.600886 5 6 0 -1.027966 -0.385044 0.003583 6 6 0 0.349826 -0.595108 0.650660 7 1 0 0.416336 -1.634246 0.980203 8 1 0 0.422704 0.028496 1.543917 9 6 0 1.539880 -0.282186 -0.251801 10 1 0 1.542593 -0.913356 -1.151269 11 6 0 2.876878 -0.559511 0.479226 12 1 0 2.902544 -1.612258 0.755717 13 1 0 2.944073 0.048119 1.380054 14 1 0 3.719635 -0.336185 -0.169936 15 6 0 -1.280056 -1.359665 -1.140555 16 1 0 -1.247727 -2.383626 -0.769151 17 1 0 -0.539652 -1.249029 -1.931343 18 1 0 -2.263372 -1.179368 -1.572225 19 8 0 -1.095293 0.886408 -0.652673 20 8 0 -0.871795 1.933966 0.282400 21 1 0 0.076841 2.080466 0.148541 22 8 0 1.614540 1.030485 -0.626955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3119745 1.2040419 1.0226499 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 515.5308907042 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 = 515.5161112376 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000070 0.000225 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017778829 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000004227 0.000000416 -0.000000339 2 6 0.000008506 -0.000011010 0.000006054 3 1 0.000000687 -0.000005314 -0.000000571 4 1 -0.000003598 0.000001778 0.000006290 5 6 0.000029871 -0.000024415 -0.000001587 6 6 -0.000023408 0.000009594 -0.000007648 7 1 0.000007726 -0.000008474 0.000000365 8 1 -0.000004519 0.000001046 -0.000008128 9 6 0.000022420 -0.000081332 0.000019720 10 1 -0.000009918 -0.000005231 -0.000001739 11 6 -0.000042069 0.000024130 0.000005228 12 1 0.000004158 -0.000011678 -0.000001154 13 1 -0.000002608 0.000002384 -0.000003889 14 1 0.000003679 -0.000003953 0.000006834 15 6 -0.000007003 -0.000005164 -0.000012076 16 1 -0.000000997 -0.000010697 -0.000001252 17 1 0.000011688 0.000009201 -0.000005193 18 1 -0.000006467 0.000004130 -0.000003384 19 8 0.000007701 0.000018249 0.000006508 20 8 0.000009723 0.000046778 0.000000706 21 1 -0.000028948 -0.000011386 0.000001374 22 8 0.000019147 0.000060950 -0.000006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081332 RMS 0.000018040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076305 RMS 0.000014013 Search for a local minimum. Step number 10 out of a maximum of 118 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 3 2 4 5 6 7 8 9 10 DE= -8.84D-07 DEPred=-9.85D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 1.02D-02 DXMaxT set to 1.13D-01 ITU= 0 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00303 0.00320 0.00382 0.00438 Eigenvalues --- 0.01960 0.03119 0.03982 0.04521 0.04795 Eigenvalues --- 0.04953 0.05489 0.05559 0.05603 0.05636 Eigenvalues --- 0.05669 0.05676 0.05802 0.06404 0.07511 Eigenvalues --- 0.08655 0.09125 0.12612 0.15763 0.15902 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16049 0.16090 0.16134 0.16734 0.17643 Eigenvalues --- 0.19446 0.22846 0.24198 0.26516 0.28045 Eigenvalues --- 0.28887 0.29391 0.29873 0.32658 0.33528 Eigenvalues --- 0.33914 0.34065 0.34101 0.34146 0.34212 Eigenvalues --- 0.34261 0.34307 0.34335 0.34388 0.34470 Eigenvalues --- 0.35062 0.37460 0.42532 0.48457 0.50765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.61371292D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81135 0.17844 0.00253 0.01169 -0.00401 Iteration 1 RMS(Cart)= 0.00054792 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05620 0.00000 0.00001 -0.00002 -0.00001 2.05619 R2 2.06108 0.00000 0.00001 -0.00002 -0.00002 2.06106 R3 2.05868 -0.00001 0.00000 -0.00002 -0.00002 2.05867 R4 2.87969 0.00001 0.00006 -0.00002 0.00003 2.87972 R5 2.90376 0.00002 -0.00004 0.00015 0.00012 2.90388 R6 2.87989 0.00001 0.00004 0.00000 0.00004 2.87992 R7 2.70686 -0.00005 -0.00003 -0.00009 -0.00011 2.70675 R8 2.06390 -0.00001 0.00002 -0.00005 -0.00003 2.06387 R9 2.06327 -0.00001 0.00000 -0.00002 -0.00002 2.06325 R10 2.88367 -0.00001 0.00002 -0.00002 0.00000 2.88366 R11 2.07649 0.00000 -0.00001 0.00001 0.00000 2.07649 R12 2.92686 0.00004 0.00005 0.00006 0.00010 2.92696 R13 2.58376 -0.00006 0.00000 -0.00012 -0.00012 2.58364 R14 2.05744 -0.00001 0.00002 -0.00005 -0.00003 2.05741 R15 2.05730 0.00000 0.00000 -0.00001 -0.00001 2.05729 R16 2.05409 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R17 2.05927 -0.00001 0.00000 -0.00003 -0.00003 2.05924 R18 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R19 2.05777 -0.00001 0.00001 -0.00002 -0.00002 2.05775 R20 2.68693 -0.00002 -0.00009 0.00001 -0.00008 2.68685 R21 1.83147 0.00003 -0.00004 0.00010 0.00006 1.83152 A1 1.89659 0.00000 -0.00003 0.00002 0.00000 1.89658 A2 1.89546 0.00000 -0.00002 0.00000 -0.00002 1.89544 A3 1.92851 0.00000 0.00001 0.00002 0.00003 1.92854 A4 1.89605 0.00000 -0.00001 0.00000 -0.00002 1.89603 A5 1.92521 0.00000 0.00005 -0.00006 -0.00001 1.92519 A6 1.92132 0.00000 0.00000 0.00003 0.00003 1.92135 A7 1.91899 0.00000 -0.00001 0.00002 0.00000 1.91900 A8 1.93291 0.00000 0.00004 0.00003 0.00007 1.93298 A9 1.92773 0.00000 0.00001 -0.00008 -0.00007 1.92766 A10 1.95740 0.00001 0.00005 0.00002 0.00007 1.95747 A11 1.93523 -0.00002 -0.00007 -0.00002 -0.00009 1.93514 A12 1.78844 0.00000 -0.00001 0.00004 0.00002 1.78846 A13 1.88781 0.00000 0.00005 -0.00004 0.00001 1.88782 A14 1.90317 0.00000 -0.00007 0.00003 -0.00005 1.90313 A15 2.00665 0.00001 0.00003 0.00005 0.00008 2.00674 A16 1.86764 0.00000 0.00000 -0.00002 -0.00002 1.86762 A17 1.90293 0.00001 0.00008 -0.00003 0.00004 1.90297 A18 1.89090 -0.00001 -0.00008 0.00001 -0.00007 1.89082 A19 1.94791 0.00000 -0.00003 0.00002 -0.00001 1.94790 A20 1.93623 0.00002 0.00005 0.00003 0.00007 1.93630 A21 1.98420 -0.00001 -0.00001 0.00006 0.00005 1.98425 A22 1.85602 -0.00001 0.00007 -0.00018 -0.00011 1.85591 A23 1.90364 -0.00001 -0.00007 -0.00003 -0.00010 1.90354 A24 1.82789 0.00001 0.00000 0.00009 0.00009 1.82799 A25 1.88951 0.00000 0.00004 -0.00007 -0.00003 1.88948 A26 1.92185 0.00000 0.00000 0.00000 0.00000 1.92186 A27 1.92902 0.00000 0.00004 -0.00002 0.00002 1.92904 A28 1.90508 0.00000 -0.00003 0.00002 -0.00001 1.90507 A29 1.90927 0.00000 -0.00004 0.00008 0.00004 1.90932 A30 1.90884 0.00000 -0.00002 -0.00001 -0.00003 1.90881 A31 1.91787 -0.00001 -0.00001 -0.00003 -0.00004 1.91784 A32 1.94739 0.00002 0.00003 0.00008 0.00010 1.94749 A33 1.91888 0.00001 0.00000 0.00003 0.00003 1.91892 A34 1.89949 -0.00001 0.00000 -0.00003 -0.00003 1.89946 A35 1.89387 0.00000 -0.00001 -0.00001 -0.00002 1.89385 A36 1.88524 -0.00001 -0.00002 -0.00004 -0.00006 1.88518 A37 1.92333 -0.00008 -0.00005 -0.00013 -0.00018 1.92315 A38 1.74608 0.00002 0.00017 -0.00013 0.00003 1.74612 D1 1.05997 -0.00001 -0.00009 0.00020 0.00010 1.06007 D2 -3.05024 0.00000 -0.00002 0.00026 0.00024 -3.05000 D3 -1.08131 0.00001 0.00000 0.00027 0.00027 -1.08104 D4 -1.03748 -0.00001 -0.00009 0.00019 0.00010 -1.03738 D5 1.13549 0.00000 -0.00001 0.00025 0.00024 1.13573 D6 3.10442 0.00001 0.00000 0.00027 0.00026 3.10469 D7 -3.12966 -0.00001 -0.00011 0.00022 0.00011 -3.12955 D8 -0.95669 0.00000 -0.00003 0.00028 0.00025 -0.95644 D9 1.01224 0.00001 -0.00002 0.00029 0.00027 1.01252 D10 1.17768 0.00000 0.00005 -0.00030 -0.00026 1.17742 D11 -0.84750 0.00000 0.00006 -0.00027 -0.00021 -0.84772 D12 -2.97452 0.00001 0.00020 -0.00034 -0.00014 -2.97465 D13 -0.98108 -0.00001 -0.00003 -0.00037 -0.00040 -0.98148 D14 -3.00627 0.00000 -0.00001 -0.00034 -0.00035 -3.00662 D15 1.14991 0.00001 0.00013 -0.00041 -0.00028 1.14963 D16 -2.96866 -0.00001 0.00001 -0.00041 -0.00041 -2.96906 D17 1.28934 0.00000 0.00002 -0.00038 -0.00036 1.28898 D18 -0.83767 0.00001 0.00016 -0.00045 -0.00029 -0.83796 D19 -1.09233 0.00000 -0.00006 -0.00002 -0.00008 -1.09241 D20 3.08232 0.00000 -0.00008 -0.00001 -0.00009 3.08223 D21 0.99103 0.00000 -0.00008 -0.00003 -0.00010 0.99092 D22 1.05863 0.00001 -0.00002 0.00004 0.00002 1.05865 D23 -1.04991 0.00001 -0.00003 0.00005 0.00002 -1.04989 D24 -3.14121 0.00001 -0.00003 0.00003 0.00000 -3.14121 D25 3.13481 -0.00001 -0.00009 0.00004 -0.00004 3.13477 D26 1.02628 -0.00001 -0.00010 0.00005 -0.00005 1.02622 D27 -1.06502 -0.00001 -0.00010 0.00004 -0.00007 -1.06509 D28 1.08693 0.00001 -0.00017 0.00072 0.00055 1.08748 D29 -1.04484 0.00002 -0.00012 0.00077 0.00065 -1.04418 D30 -3.13653 0.00001 -0.00013 0.00074 0.00061 -3.13592 D31 -1.04989 -0.00001 -0.00056 -0.00021 -0.00077 -1.05067 D32 -3.11631 0.00000 -0.00065 -0.00002 -0.00067 -3.11698 D33 1.11228 -0.00002 -0.00068 -0.00019 -0.00087 1.11141 D34 1.07291 0.00000 -0.00042 -0.00025 -0.00067 1.07224 D35 -0.99351 0.00001 -0.00051 -0.00006 -0.00057 -0.99408 D36 -3.04810 -0.00001 -0.00054 -0.00023 -0.00077 -3.04887 D37 3.09965 0.00000 -0.00042 -0.00029 -0.00071 3.09894 D38 1.03323 0.00001 -0.00052 -0.00010 -0.00061 1.03262 D39 -1.02136 -0.00001 -0.00055 -0.00027 -0.00081 -1.02218 D40 1.04903 0.00000 0.00010 -0.00017 -0.00006 1.04896 D41 -1.03245 0.00000 0.00011 -0.00015 -0.00004 -1.03248 D42 3.13983 0.00000 0.00011 -0.00012 -0.00002 3.13982 D43 -1.07221 -0.00001 0.00007 -0.00009 -0.00002 -1.07223 D44 3.12950 0.00000 0.00008 -0.00007 0.00000 3.12950 D45 1.01859 0.00000 0.00007 -0.00005 0.00002 1.01862 D46 -3.08656 0.00000 0.00012 -0.00002 0.00010 -3.08647 D47 1.11515 0.00000 0.00013 -0.00001 0.00012 1.11527 D48 -0.99575 0.00001 0.00012 0.00002 0.00014 -0.99561 D49 1.66968 0.00000 0.00032 -0.00007 0.00025 1.66993 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001896 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-7.001586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.986902 -0.303112 1.822992 2 6 0 2.124820 0.465739 1.065505 3 1 0 2.102294 1.442123 1.551013 4 1 0 3.102510 0.328437 0.605006 5 6 0 1.031051 0.375493 0.008271 6 6 0 -0.345232 0.586695 0.658332 7 1 0 -0.404077 1.621577 1.002353 8 1 0 -0.422691 -0.048742 1.542811 9 6 0 -1.537609 0.295087 -0.248190 10 1 0 -1.536136 0.939205 -1.138436 11 6 0 -2.872607 0.571164 0.487067 12 1 0 -2.890864 1.619952 0.778708 13 1 0 -2.943936 -0.048896 1.379056 14 1 0 -3.716976 0.363078 -0.165040 15 6 0 1.290252 1.363714 -1.122562 16 1 0 1.265375 2.382715 -0.737250 17 1 0 0.549129 1.269304 -1.914770 18 1 0 2.272229 1.182178 -1.556733 19 8 0 1.089047 -0.887343 -0.665156 20 8 0 0.857081 -1.945584 0.255654 21 1 0 -0.092558 -2.083207 0.119295 22 8 0 -1.621401 -1.011378 -0.642375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088090 0.000000 3 H 1.770066 1.090666 0.000000 4 H 1.768312 1.089399 1.770780 0.000000 5 C 2.160410 1.523883 2.159934 2.156213 0.000000 6 C 2.754458 2.506308 2.742084 3.457813 1.536666 7 H 3.177209 2.781236 2.571989 3.758491 2.144882 8 H 2.439127 2.642409 2.932285 3.667259 2.155958 9 C 4.131563 3.894651 4.219208 4.718026 2.582683 10 H 4.767096 4.299317 4.552388 4.992962 2.867604 11 C 5.115063 5.031896 5.161413 5.981208 3.937775 12 H 5.346148 5.154760 5.055661 6.133411 4.186128 13 H 4.957304 5.104454 5.264707 6.107458 4.226071 14 H 6.077031 5.970876 6.162230 6.862913 4.751205 15 C 3.455418 2.508087 2.795275 2.709349 1.523991 16 H 3.780093 2.768279 2.611761 3.065416 2.153984 17 H 4.302389 3.465625 3.801821 3.708673 2.174680 18 H 3.702707 2.722342 3.123225 2.468067 2.154182 19 O 2.708939 2.428754 3.371126 2.673101 1.432349 20 O 2.535894 2.842094 3.834719 3.214835 2.340696 21 H 3.224202 3.508448 4.392624 4.032419 2.705555 22 O 4.427135 4.374118 4.969560 5.066202 3.063046 6 7 8 9 10 6 C 0.000000 7 H 1.092151 0.000000 8 H 1.091825 1.755679 0.000000 9 C 1.525969 2.146702 2.137510 0.000000 10 H 2.184237 2.515982 3.066739 1.098831 0.000000 11 C 2.533218 2.731762 2.738789 1.548883 2.136321 12 H 2.749973 2.496824 3.075755 2.154318 2.444207 13 H 2.770682 3.063212 2.526557 2.178075 3.048936 14 H 3.478017 3.731210 3.733452 2.182012 2.456723 15 C 2.539715 2.729928 3.468922 3.146949 2.858133 16 H 2.787005 2.528363 3.736339 3.529036 3.176970 17 H 2.808326 3.089062 3.825775 2.842721 2.249442 18 H 3.480261 3.728888 4.287765 4.124813 3.838965 19 O 2.445724 3.362244 2.804234 2.910554 3.232934 20 O 2.831985 3.856516 2.625376 3.317982 3.999123 21 H 2.735468 3.821291 2.504883 2.807045 3.577818 22 O 2.423692 3.334585 2.671819 1.367206 2.014477 11 12 13 14 15 11 C 0.000000 12 H 1.088735 0.000000 13 H 1.088672 1.774341 0.000000 14 H 1.086970 1.775627 1.775260 0.000000 15 C 4.533037 4.600241 5.116825 5.195233 0.000000 16 H 4.680124 4.489350 5.301866 5.406495 1.089701 17 H 4.238454 4.383074 4.978800 4.699197 1.088931 18 H 5.569541 5.683613 6.110873 6.203089 1.088916 19 O 4.376021 4.920464 4.598559 4.991145 2.305854 20 O 4.505346 5.199397 4.393995 5.140905 3.610895 21 H 3.861297 4.688148 3.722335 4.381959 3.916074 22 O 2.312053 3.248832 2.600318 2.551158 3.788055 16 17 18 19 20 16 H 0.000000 17 H 1.771792 0.000000 18 H 1.768218 1.762060 0.000000 19 O 3.275602 2.550328 2.545142 0.000000 20 O 4.459454 3.891154 3.882046 1.421820 0.000000 21 H 4.745747 3.973477 4.366237 1.855167 0.969200 22 O 4.456719 3.395836 4.561589 2.713381 2.796797 21 22 21 H 0.000000 22 O 2.016513 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 -1.988624 0.262123 1.827431 2 6 0 -2.121156 -0.497278 1.059521 3 1 0 -2.091645 -1.480013 1.531657 4 1 0 -3.099844 -0.360652 0.600945 5 6 0 -1.028164 -0.384843 0.003610 6 6 0 0.349652 -0.595115 0.650720 7 1 0 0.415881 -1.634152 0.980583 8 1 0 0.422686 0.028725 1.543790 9 6 0 1.539834 -0.282698 -0.251745 10 1 0 1.542844 -0.914600 -1.150700 11 6 0 2.876834 -0.559295 0.479667 12 1 0 2.902571 -1.611809 0.756966 13 1 0 2.943849 0.049024 1.380037 14 1 0 3.719637 -0.336335 -0.169544 15 6 0 -1.280455 -1.359353 -1.140603 16 1 0 -1.248302 -2.383316 -0.769236 17 1 0 -0.540104 -1.248877 -1.931454 18 1 0 -2.263742 -1.178889 -1.572250 19 8 0 -1.095198 0.886624 -0.652517 20 8 0 -0.870660 1.933819 0.282650 21 1 0 0.077964 2.080033 0.148176 22 8 0 1.614303 1.029587 -0.628062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3122309 1.2040049 1.0228017 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 515.5432127503 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 = 515.5284335542 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000016 0.000095 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017778896 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000002376 -0.000002079 -0.000000042 2 6 -0.000002314 0.000004790 0.000003234 3 1 0.000003017 0.000000814 0.000004345 4 1 -0.000001047 0.000000745 -0.000000737 5 6 -0.000000378 -0.000011433 -0.000008186 6 6 -0.000008348 0.000007125 0.000003093 7 1 0.000001590 0.000003142 -0.000001822 8 1 0.000005970 0.000002120 -0.000001503 9 6 0.000018900 -0.000033176 -0.000012532 10 1 -0.000003318 0.000006969 -0.000002214 11 6 -0.000014785 0.000006724 0.000007093 12 1 0.000003185 -0.000000443 -0.000000150 13 1 -0.000000093 -0.000001445 0.000000028 14 1 0.000002314 -0.000002119 -0.000000903 15 6 -0.000007230 -0.000001773 0.000005431 16 1 0.000001232 0.000002114 0.000001333 17 1 0.000000002 0.000000112 0.000000403 18 1 0.000001388 0.000000315 -0.000000313 19 8 0.000003505 0.000004446 -0.000002194 20 8 0.000009713 -0.000006942 0.000002500 21 1 -0.000012958 -0.000001341 -0.000001680 22 8 0.000002032 0.000021336 0.000004816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033176 RMS 0.000007196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021813 RMS 0.000003791 Search for a local minimum. Step number 11 out of a maximum of 118 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 3 2 4 5 6 7 8 9 10 11 DE= -6.63D-08 DEPred=-7.00D-08 R= 9.46D-01 Trust test= 9.46D-01 RLast= 2.73D-03 DXMaxT set to 1.13D-01 ITU= 0 0 1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00230 0.00302 0.00316 0.00350 0.00443 Eigenvalues --- 0.01969 0.03113 0.03861 0.04635 0.04812 Eigenvalues --- 0.05130 0.05489 0.05555 0.05602 0.05636 Eigenvalues --- 0.05672 0.05692 0.05799 0.06492 0.07494 Eigenvalues --- 0.08654 0.09073 0.12678 0.15660 0.15880 Eigenvalues --- 0.15964 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16047 0.16115 0.16286 0.16650 0.18188 Eigenvalues --- 0.20290 0.22712 0.25125 0.26238 0.28151 Eigenvalues --- 0.28903 0.29670 0.30111 0.32746 0.33363 Eigenvalues --- 0.33928 0.34072 0.34098 0.34189 0.34225 Eigenvalues --- 0.34253 0.34305 0.34331 0.34394 0.34471 Eigenvalues --- 0.35232 0.37559 0.44004 0.47589 0.50414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.46199341D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00101 0.00758 0.00126 -0.01088 0.00101 Iteration 1 RMS(Cart)= 0.00019774 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R2 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R3 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 R4 2.87972 0.00000 -0.00001 0.00002 0.00001 2.87973 R5 2.90388 -0.00001 -0.00001 0.00001 0.00000 2.90388 R6 2.87992 0.00000 -0.00001 -0.00001 -0.00002 2.87991 R7 2.70675 0.00000 0.00000 0.00000 0.00000 2.70675 R8 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R9 2.06325 0.00000 0.00000 -0.00001 -0.00001 2.06324 R10 2.88366 0.00000 -0.00001 0.00000 -0.00001 2.88365 R11 2.07649 0.00001 0.00000 0.00002 0.00002 2.07651 R12 2.92696 0.00001 0.00000 0.00005 0.00005 2.92702 R13 2.58364 -0.00002 0.00000 -0.00005 -0.00006 2.58359 R14 2.05741 0.00000 0.00000 0.00000 -0.00001 2.05740 R15 2.05729 0.00000 0.00000 0.00000 0.00000 2.05730 R16 2.05408 0.00000 0.00000 0.00000 -0.00001 2.05407 R17 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R19 2.05775 0.00000 0.00000 0.00000 0.00000 2.05776 R20 2.68685 0.00001 0.00001 0.00000 0.00001 2.68686 R21 1.83152 0.00001 0.00000 0.00003 0.00004 1.83156 A1 1.89658 0.00000 0.00000 -0.00001 0.00000 1.89658 A2 1.89544 0.00000 0.00000 0.00000 0.00000 1.89545 A3 1.92854 0.00000 0.00000 -0.00002 -0.00003 1.92851 A4 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89603 A5 1.92519 0.00001 0.00000 0.00005 0.00005 1.92524 A6 1.92135 0.00000 0.00000 -0.00001 -0.00001 1.92134 A7 1.91900 0.00000 0.00000 -0.00004 -0.00003 1.91897 A8 1.93298 0.00000 0.00000 0.00002 0.00002 1.93300 A9 1.92766 0.00000 0.00000 0.00001 0.00001 1.92767 A10 1.95747 0.00000 0.00000 -0.00005 -0.00005 1.95741 A11 1.93514 0.00000 -0.00001 0.00006 0.00005 1.93518 A12 1.78846 0.00000 0.00001 0.00001 0.00001 1.78848 A13 1.88782 0.00000 0.00001 -0.00002 -0.00001 1.88782 A14 1.90313 0.00000 0.00000 -0.00004 -0.00005 1.90308 A15 2.00674 -0.00001 -0.00002 0.00002 -0.00001 2.00673 A16 1.86762 0.00000 0.00000 0.00001 0.00001 1.86763 A17 1.90297 0.00000 0.00002 -0.00001 0.00000 1.90298 A18 1.89082 0.00001 0.00000 0.00005 0.00005 1.89087 A19 1.94790 0.00000 0.00001 0.00000 0.00000 1.94791 A20 1.93630 0.00000 0.00001 -0.00003 -0.00003 1.93628 A21 1.98425 0.00000 0.00000 0.00003 0.00003 1.98428 A22 1.85591 0.00000 -0.00001 -0.00004 -0.00005 1.85586 A23 1.90354 0.00000 -0.00002 0.00005 0.00002 1.90357 A24 1.82799 0.00000 0.00001 0.00000 0.00001 1.82800 A25 1.88948 0.00000 0.00000 -0.00002 -0.00002 1.88945 A26 1.92186 0.00000 0.00000 0.00000 0.00000 1.92185 A27 1.92904 0.00000 -0.00001 -0.00001 -0.00002 1.92902 A28 1.90507 0.00000 0.00000 0.00001 0.00001 1.90508 A29 1.90932 0.00000 0.00001 0.00003 0.00004 1.90935 A30 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A31 1.91784 0.00000 0.00000 0.00000 0.00000 1.91783 A32 1.94749 0.00000 0.00000 0.00001 0.00001 1.94750 A33 1.91892 0.00000 0.00000 0.00001 0.00001 1.91892 A34 1.89946 0.00000 0.00000 0.00000 0.00000 1.89946 A35 1.89385 0.00000 0.00000 -0.00001 -0.00001 1.89385 A36 1.88518 0.00000 0.00000 -0.00001 0.00000 1.88518 A37 1.92315 0.00001 0.00000 0.00003 0.00002 1.92318 A38 1.74612 0.00000 0.00001 -0.00004 -0.00003 1.74609 D1 1.06007 0.00000 0.00000 0.00017 0.00017 1.06024 D2 -3.05000 0.00000 0.00000 0.00009 0.00009 -3.04991 D3 -1.08104 0.00000 0.00001 0.00011 0.00012 -1.08092 D4 -1.03738 0.00000 0.00000 0.00016 0.00016 -1.03723 D5 1.13573 0.00000 0.00000 0.00008 0.00008 1.13581 D6 3.10469 0.00000 0.00001 0.00010 0.00011 3.10480 D7 -3.12955 0.00000 0.00000 0.00014 0.00014 -3.12941 D8 -0.95644 0.00000 0.00000 0.00007 0.00006 -0.95637 D9 1.01252 0.00000 0.00001 0.00009 0.00010 1.01261 D10 1.17742 0.00000 0.00006 0.00003 0.00009 1.17751 D11 -0.84772 0.00000 0.00005 0.00006 0.00011 -0.84761 D12 -2.97465 0.00000 0.00008 0.00001 0.00008 -2.97457 D13 -0.98148 0.00000 0.00006 0.00007 0.00013 -0.98135 D14 -3.00662 0.00000 0.00005 0.00010 0.00015 -3.00647 D15 1.14963 0.00000 0.00008 0.00005 0.00012 1.14975 D16 -2.96906 0.00000 0.00006 0.00006 0.00012 -2.96895 D17 1.28898 0.00000 0.00005 0.00008 0.00013 1.28911 D18 -0.83796 0.00000 0.00007 0.00003 0.00011 -0.83785 D19 -1.09241 0.00000 0.00001 0.00012 0.00013 -1.09228 D20 3.08223 0.00000 0.00001 0.00011 0.00012 3.08236 D21 0.99092 0.00000 0.00001 0.00011 0.00012 0.99104 D22 1.05865 0.00000 0.00001 0.00005 0.00006 1.05871 D23 -1.04989 0.00000 0.00001 0.00004 0.00005 -1.04984 D24 -3.14121 0.00000 0.00001 0.00004 0.00005 -3.14115 D25 3.13477 0.00000 0.00000 0.00010 0.00010 3.13486 D26 1.02622 0.00000 0.00000 0.00010 0.00009 1.02632 D27 -1.06509 0.00000 0.00000 0.00009 0.00009 -1.06500 D28 1.08748 0.00000 0.00000 0.00008 0.00008 1.08756 D29 -1.04418 0.00000 0.00000 0.00008 0.00008 -1.04410 D30 -3.13592 0.00000 0.00000 0.00011 0.00011 -3.13581 D31 -1.05067 0.00000 -0.00013 -0.00031 -0.00044 -1.05110 D32 -3.11698 0.00000 -0.00013 -0.00023 -0.00036 -3.11734 D33 1.11141 0.00000 -0.00015 -0.00022 -0.00038 1.11103 D34 1.07224 0.00000 -0.00012 -0.00033 -0.00045 1.07179 D35 -0.99408 0.00000 -0.00012 -0.00025 -0.00037 -0.99445 D36 -3.04887 0.00000 -0.00014 -0.00025 -0.00039 -3.04926 D37 3.09894 0.00000 -0.00011 -0.00030 -0.00041 3.09853 D38 1.03262 0.00000 -0.00011 -0.00022 -0.00033 1.03229 D39 -1.02218 0.00000 -0.00013 -0.00022 -0.00035 -1.02252 D40 1.04896 0.00000 0.00001 -0.00007 -0.00006 1.04891 D41 -1.03248 0.00000 0.00001 -0.00006 -0.00005 -1.03254 D42 3.13982 0.00000 0.00001 -0.00005 -0.00004 3.13978 D43 -1.07223 0.00000 0.00000 -0.00002 -0.00001 -1.07225 D44 3.12950 0.00000 0.00000 -0.00001 -0.00001 3.12949 D45 1.01862 0.00000 0.00001 0.00000 0.00001 1.01862 D46 -3.08647 0.00000 0.00003 -0.00005 -0.00002 -3.08649 D47 1.11527 0.00000 0.00003 -0.00004 -0.00002 1.11525 D48 -0.99561 0.00000 0.00003 -0.00003 0.00000 -0.99562 D49 1.66993 0.00000 -0.00013 0.00000 -0.00013 1.66981 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-7.212568D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.524 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4323 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R10 R(6,9) 1.526 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0988 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5489 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3672 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.087 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4218 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6661 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6008 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.497 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6347 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3055 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0855 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9505 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7517 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.4465 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1545 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.8751 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.4713 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1643 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0411 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9775 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0065 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0323 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3363 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.6065 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.942 -DE/DX = 0.0 ! ! A21 A(6,9,22) 113.6891 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3357 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.0649 -DE/DX = 0.0 ! ! A24 A(11,9,22) 104.7358 -DE/DX = 0.0 ! ! A25 A(9,11,12) 108.2592 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1142 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5259 -DE/DX = 0.0 ! ! A28 A(12,11,13) 109.1524 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.3957 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.3669 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.8839 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5832 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9458 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8312 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5098 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0129 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.1886 -DE/DX = 0.0 ! ! A38 A(19,20,21) 100.0452 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.7378 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -174.752 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.9392 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.4376 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 65.0726 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.8855 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -179.3101 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -54.7999 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.013 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 67.4613 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -48.5706 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -170.4351 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -56.2347 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -172.2667 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 65.8688 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -170.1149 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 73.8532 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -48.0113 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.5905 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.599 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.7756 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.6561 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.1544 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.9778 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.6088 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.7983 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.0251 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.3078 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.8272 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.675 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.1987 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -178.59 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 63.6789 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.435 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.9563 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -174.6874 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 177.5561 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.1648 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -58.5664 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 60.1013 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -59.157 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 179.8983 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -61.4345 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.3073 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 58.3625 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -176.8414 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 63.9003 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) -57.0444 -DE/DX = 0.0 ! ! D49 D(5,19,20,21) 95.6802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.986902 -0.303112 1.822992 2 6 0 2.124820 0.465739 1.065505 3 1 0 2.102294 1.442123 1.551013 4 1 0 3.102510 0.328437 0.605006 5 6 0 1.031051 0.375493 0.008271 6 6 0 -0.345232 0.586695 0.658332 7 1 0 -0.404077 1.621577 1.002353 8 1 0 -0.422691 -0.048742 1.542811 9 6 0 -1.537609 0.295087 -0.248190 10 1 0 -1.536136 0.939205 -1.138436 11 6 0 -2.872607 0.571164 0.487067 12 1 0 -2.890864 1.619952 0.778708 13 1 0 -2.943936 -0.048896 1.379056 14 1 0 -3.716976 0.363078 -0.165040 15 6 0 1.290252 1.363714 -1.122562 16 1 0 1.265375 2.382715 -0.737250 17 1 0 0.549129 1.269304 -1.914770 18 1 0 2.272229 1.182178 -1.556733 19 8 0 1.089047 -0.887343 -0.665156 20 8 0 0.857081 -1.945584 0.255654 21 1 0 -0.092558 -2.083207 0.119295 22 8 0 -1.621401 -1.011378 -0.642375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088090 0.000000 3 H 1.770066 1.090666 0.000000 4 H 1.768312 1.089399 1.770780 0.000000 5 C 2.160410 1.523883 2.159934 2.156213 0.000000 6 C 2.754458 2.506308 2.742084 3.457813 1.536666 7 H 3.177209 2.781236 2.571989 3.758491 2.144882 8 H 2.439127 2.642409 2.932285 3.667259 2.155958 9 C 4.131563 3.894651 4.219208 4.718026 2.582683 10 H 4.767096 4.299317 4.552388 4.992962 2.867604 11 C 5.115063 5.031896 5.161413 5.981208 3.937775 12 H 5.346148 5.154760 5.055661 6.133411 4.186128 13 H 4.957304 5.104454 5.264707 6.107458 4.226071 14 H 6.077031 5.970876 6.162230 6.862913 4.751205 15 C 3.455418 2.508087 2.795275 2.709349 1.523991 16 H 3.780093 2.768279 2.611761 3.065416 2.153984 17 H 4.302389 3.465625 3.801821 3.708673 2.174680 18 H 3.702707 2.722342 3.123225 2.468067 2.154182 19 O 2.708939 2.428754 3.371126 2.673101 1.432349 20 O 2.535894 2.842094 3.834719 3.214835 2.340696 21 H 3.224202 3.508448 4.392624 4.032419 2.705555 22 O 4.427135 4.374118 4.969560 5.066202 3.063046 6 7 8 9 10 6 C 0.000000 7 H 1.092151 0.000000 8 H 1.091825 1.755679 0.000000 9 C 1.525969 2.146702 2.137510 0.000000 10 H 2.184237 2.515982 3.066739 1.098831 0.000000 11 C 2.533218 2.731762 2.738789 1.548883 2.136321 12 H 2.749973 2.496824 3.075755 2.154318 2.444207 13 H 2.770682 3.063212 2.526557 2.178075 3.048936 14 H 3.478017 3.731210 3.733452 2.182012 2.456723 15 C 2.539715 2.729928 3.468922 3.146949 2.858133 16 H 2.787005 2.528363 3.736339 3.529036 3.176970 17 H 2.808326 3.089062 3.825775 2.842721 2.249442 18 H 3.480261 3.728888 4.287765 4.124813 3.838965 19 O 2.445724 3.362244 2.804234 2.910554 3.232934 20 O 2.831985 3.856516 2.625376 3.317982 3.999123 21 H 2.735468 3.821291 2.504883 2.807045 3.577818 22 O 2.423692 3.334585 2.671819 1.367206 2.014477 11 12 13 14 15 11 C 0.000000 12 H 1.088735 0.000000 13 H 1.088672 1.774341 0.000000 14 H 1.086970 1.775627 1.775260 0.000000 15 C 4.533037 4.600241 5.116825 5.195233 0.000000 16 H 4.680124 4.489350 5.301866 5.406495 1.089701 17 H 4.238454 4.383074 4.978800 4.699197 1.088931 18 H 5.569541 5.683613 6.110873 6.203089 1.088916 19 O 4.376021 4.920464 4.598559 4.991145 2.305854 20 O 4.505346 5.199397 4.393995 5.140905 3.610895 21 H 3.861297 4.688148 3.722335 4.381959 3.916074 22 O 2.312053 3.248832 2.600318 2.551158 3.788055 16 17 18 19 20 16 H 0.000000 17 H 1.771792 0.000000 18 H 1.768218 1.762060 0.000000 19 O 3.275602 2.550328 2.545142 0.000000 20 O 4.459454 3.891154 3.882046 1.421820 0.000000 21 H 4.745747 3.973477 4.366237 1.855167 0.969200 22 O 4.456719 3.395836 4.561589 2.713381 2.796797 21 22 21 H 0.000000 22 O 2.016513 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 -1.988624 0.262123 1.827431 2 6 0 -2.121156 -0.497278 1.059521 3 1 0 -2.091645 -1.480013 1.531657 4 1 0 -3.099844 -0.360652 0.600945 5 6 0 -1.028164 -0.384843 0.003610 6 6 0 0.349652 -0.595115 0.650720 7 1 0 0.415881 -1.634152 0.980583 8 1 0 0.422686 0.028725 1.543790 9 6 0 1.539834 -0.282698 -0.251745 10 1 0 1.542844 -0.914600 -1.150700 11 6 0 2.876834 -0.559295 0.479667 12 1 0 2.902571 -1.611809 0.756966 13 1 0 2.943849 0.049024 1.380037 14 1 0 3.719637 -0.336335 -0.169544 15 6 0 -1.280455 -1.359353 -1.140603 16 1 0 -1.248302 -2.383316 -0.769236 17 1 0 -0.540104 -1.248877 -1.931454 18 1 0 -2.263742 -1.178889 -1.572250 19 8 0 -1.095198 0.886624 -0.652517 20 8 0 -0.870660 1.933819 0.282650 21 1 0 0.077964 2.080033 0.148176 22 8 0 1.614303 1.029587 -0.628062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3122309 1.2040049 1.0228017 ********************************************************************** 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 -- -19.30668 -19.30328 -19.29096 -10.35704 -10.35201 Alpha occ. eigenvalues -- -10.30692 -10.29299 -10.28197 -10.27286 -1.22558 Alpha occ. eigenvalues -- -1.14875 -1.01208 -0.89988 -0.86405 -0.80403 Alpha occ. eigenvalues -- -0.79682 -0.70001 -0.66212 -0.61221 -0.60139 Alpha occ. eigenvalues -- -0.57126 -0.56166 -0.54750 -0.52635 -0.52385 Alpha occ. eigenvalues -- -0.49592 -0.48645 -0.48121 -0.47147 -0.47049 Alpha occ. eigenvalues -- -0.45850 -0.44384 -0.42689 -0.40629 -0.38216 Alpha occ. eigenvalues -- -0.36485 -0.35069 Alpha virt. eigenvalues -- 0.02565 0.03409 0.03515 0.04207 0.05067 Alpha virt. eigenvalues -- 0.05336 0.05760 0.06097 0.06490 0.07425 Alpha virt. eigenvalues -- 0.07677 0.07923 0.09576 0.10539 0.10702 Alpha virt. eigenvalues -- 0.10824 0.11292 0.11520 0.11861 0.12127 Alpha virt. eigenvalues -- 0.12922 0.13235 0.13576 0.14207 0.14688 Alpha virt. eigenvalues -- 0.14809 0.14935 0.15269 0.15848 0.16531 Alpha virt. eigenvalues -- 0.17013 0.17253 0.17823 0.18541 0.19220 Alpha virt. eigenvalues -- 0.19595 0.19613 0.21022 0.21535 0.22072 Alpha virt. eigenvalues -- 0.22368 0.23159 0.23615 0.23761 0.24289 Alpha virt. eigenvalues -- 0.24468 0.24543 0.25536 0.25583 0.26506 Alpha virt. eigenvalues -- 0.26855 0.27468 0.27869 0.28252 0.28602 Alpha virt. eigenvalues -- 0.29281 0.29862 0.30465 0.31003 0.31264 Alpha virt. eigenvalues -- 0.31704 0.32101 0.32891 0.33657 0.33888 Alpha virt. eigenvalues -- 0.34199 0.34620 0.34991 0.35183 0.35821 Alpha virt. eigenvalues -- 0.36575 0.36719 0.37132 0.37604 0.38051 Alpha virt. eigenvalues -- 0.38569 0.39011 0.39336 0.39650 0.40014 Alpha virt. eigenvalues -- 0.40258 0.40620 0.41123 0.41678 0.42721 Alpha virt. eigenvalues -- 0.42868 0.42980 0.43884 0.44215 0.44478 Alpha virt. eigenvalues -- 0.44910 0.45268 0.45335 0.46459 0.46589 Alpha virt. eigenvalues -- 0.47101 0.47802 0.47990 0.48269 0.49430 Alpha virt. eigenvalues -- 0.49464 0.49822 0.50211 0.50700 0.51070 Alpha virt. eigenvalues -- 0.51310 0.51864 0.52764 0.53064 0.53867 Alpha virt. eigenvalues -- 0.54060 0.54473 0.55057 0.55430 0.56629 Alpha virt. eigenvalues -- 0.56817 0.57324 0.57873 0.58296 0.58725 Alpha virt. eigenvalues -- 0.59707 0.60243 0.60567 0.61310 0.61595 Alpha virt. eigenvalues -- 0.62493 0.62831 0.63258 0.63949 0.64797 Alpha virt. eigenvalues -- 0.65376 0.66217 0.66646 0.66727 0.67879 Alpha virt. eigenvalues -- 0.68656 0.69530 0.69781 0.70761 0.71064 Alpha virt. eigenvalues -- 0.71900 0.72316 0.73498 0.74404 0.75114 Alpha virt. eigenvalues -- 0.75866 0.76161 0.76456 0.77633 0.78242 Alpha virt. eigenvalues -- 0.78731 0.79061 0.79575 0.79939 0.80199 Alpha virt. eigenvalues -- 0.81306 0.81476 0.82381 0.83010 0.83893 Alpha virt. eigenvalues -- 0.84471 0.84535 0.85134 0.86042 0.87281 Alpha virt. eigenvalues -- 0.87683 0.88356 0.88674 0.89253 0.89942 Alpha virt. eigenvalues -- 0.90361 0.91218 0.92096 0.92687 0.93081 Alpha virt. eigenvalues -- 0.93459 0.93849 0.94458 0.94831 0.95858 Alpha virt. eigenvalues -- 0.96152 0.96613 0.97043 0.98192 0.99101 Alpha virt. eigenvalues -- 0.99478 0.99714 1.00251 1.00758 1.01804 Alpha virt. eigenvalues -- 1.02258 1.02888 1.03725 1.04529 1.04808 Alpha virt. eigenvalues -- 1.06378 1.06581 1.07267 1.07914 1.08306 Alpha virt. eigenvalues -- 1.09067 1.09419 1.09605 1.10747 1.11629 Alpha virt. eigenvalues -- 1.11690 1.12597 1.12950 1.13601 1.14220 Alpha virt. eigenvalues -- 1.14905 1.15212 1.16059 1.16655 1.17561 Alpha virt. eigenvalues -- 1.18021 1.18862 1.19117 1.19668 1.20221 Alpha virt. eigenvalues -- 1.21192 1.21691 1.22205 1.23644 1.24207 Alpha virt. eigenvalues -- 1.24539 1.25419 1.26220 1.27294 1.28556 Alpha virt. eigenvalues -- 1.29059 1.30099 1.30785 1.31471 1.32055 Alpha virt. eigenvalues -- 1.32652 1.33590 1.34216 1.34985 1.35088 Alpha virt. eigenvalues -- 1.35895 1.36255 1.36963 1.38597 1.39131 Alpha virt. eigenvalues -- 1.39540 1.40340 1.41083 1.41895 1.42821 Alpha virt. eigenvalues -- 1.43152 1.43905 1.44244 1.45475 1.46443 Alpha virt. eigenvalues -- 1.47509 1.48207 1.48592 1.48789 1.49549 Alpha virt. eigenvalues -- 1.51198 1.51515 1.52209 1.53483 1.53795 Alpha virt. eigenvalues -- 1.54657 1.54957 1.55300 1.56223 1.56764 Alpha virt. eigenvalues -- 1.57272 1.57499 1.58472 1.59027 1.59407 Alpha virt. eigenvalues -- 1.60094 1.61111 1.61377 1.61900 1.62392 Alpha virt. eigenvalues -- 1.63022 1.64049 1.64476 1.65306 1.66198 Alpha virt. eigenvalues -- 1.66816 1.67092 1.67348 1.67671 1.69378 Alpha virt. eigenvalues -- 1.69977 1.70133 1.70923 1.71946 1.72169 Alpha virt. eigenvalues -- 1.73482 1.75069 1.76321 1.76706 1.77803 Alpha virt. eigenvalues -- 1.78351 1.79191 1.79684 1.80409 1.80907 Alpha virt. eigenvalues -- 1.81444 1.81859 1.82028 1.83210 1.84374 Alpha virt. eigenvalues -- 1.85640 1.86229 1.87263 1.88125 1.88320 Alpha virt. eigenvalues -- 1.89919 1.90200 1.92177 1.93406 1.94172 Alpha virt. eigenvalues -- 1.94648 1.95540 1.96239 1.97519 1.98240 Alpha virt. eigenvalues -- 1.99068 1.99859 2.01132 2.02054 2.02772 Alpha virt. eigenvalues -- 2.03152 2.04030 2.04340 2.04943 2.05797 Alpha virt. eigenvalues -- 2.07677 2.07928 2.09456 2.10493 2.11174 Alpha virt. eigenvalues -- 2.11899 2.12277 2.13110 2.14386 2.15585 Alpha virt. eigenvalues -- 2.16668 2.17700 2.18772 2.20104 2.21308 Alpha virt. eigenvalues -- 2.21946 2.22733 2.24490 2.25484 2.25963 Alpha virt. eigenvalues -- 2.26973 2.27475 2.28996 2.31451 2.32375 Alpha virt. eigenvalues -- 2.33364 2.33945 2.35765 2.36964 2.37547 Alpha virt. eigenvalues -- 2.38919 2.40417 2.41507 2.42649 2.43751 Alpha virt. eigenvalues -- 2.44556 2.46145 2.47967 2.48656 2.49475 Alpha virt. eigenvalues -- 2.50861 2.54108 2.54798 2.56100 2.56913 Alpha virt. eigenvalues -- 2.58235 2.62427 2.63744 2.64346 2.65874 Alpha virt. eigenvalues -- 2.66598 2.69388 2.70831 2.72570 2.74862 Alpha virt. eigenvalues -- 2.76626 2.77205 2.78551 2.80207 2.82177 Alpha virt. eigenvalues -- 2.83365 2.85680 2.88664 2.89902 2.90814 Alpha virt. eigenvalues -- 2.92588 2.94311 2.95991 2.97559 3.00272 Alpha virt. eigenvalues -- 3.01137 3.05548 3.05861 3.09271 3.11041 Alpha virt. eigenvalues -- 3.11606 3.15172 3.17575 3.19061 3.20991 Alpha virt. eigenvalues -- 3.22936 3.24743 3.25206 3.27463 3.28514 Alpha virt. eigenvalues -- 3.29223 3.31860 3.33939 3.34870 3.36363 Alpha virt. eigenvalues -- 3.37523 3.39652 3.40619 3.41146 3.42380 Alpha virt. eigenvalues -- 3.42658 3.43866 3.44947 3.47021 3.48212 Alpha virt. eigenvalues -- 3.49268 3.51142 3.51582 3.52031 3.53942 Alpha virt. eigenvalues -- 3.54568 3.54953 3.56633 3.56916 3.58962 Alpha virt. eigenvalues -- 3.59956 3.60439 3.60901 3.61716 3.63347 Alpha virt. eigenvalues -- 3.64818 3.65572 3.66792 3.68493 3.69626 Alpha virt. eigenvalues -- 3.70453 3.71149 3.73068 3.74349 3.74766 Alpha virt. eigenvalues -- 3.75686 3.77315 3.78102 3.79579 3.81733 Alpha virt. eigenvalues -- 3.82439 3.83943 3.84354 3.85631 3.86400 Alpha virt. eigenvalues -- 3.86692 3.87252 3.88419 3.90749 3.90911 Alpha virt. eigenvalues -- 3.93159 3.93704 3.95356 3.95677 3.96951 Alpha virt. eigenvalues -- 3.98112 3.99247 4.01363 4.01435 4.01935 Alpha virt. eigenvalues -- 4.03780 4.04022 4.04964 4.05666 4.07378 Alpha virt. eigenvalues -- 4.08394 4.10012 4.11033 4.12501 4.13333 Alpha virt. eigenvalues -- 4.15329 4.16499 4.17004 4.18656 4.19661 Alpha virt. eigenvalues -- 4.20189 4.21236 4.22681 4.23624 4.24888 Alpha virt. eigenvalues -- 4.25862 4.27718 4.29510 4.31224 4.34116 Alpha virt. eigenvalues -- 4.35594 4.36608 4.37299 4.40068 4.41130 Alpha virt. eigenvalues -- 4.42930 4.43672 4.44550 4.47544 4.48036 Alpha virt. eigenvalues -- 4.49365 4.50189 4.51747 4.53087 4.53998 Alpha virt. eigenvalues -- 4.55480 4.57115 4.58632 4.59287 4.59930 Alpha virt. eigenvalues -- 4.60706 4.62500 4.63437 4.64551 4.65599 Alpha virt. eigenvalues -- 4.66915 4.69906 4.71182 4.72819 4.74236 Alpha virt. eigenvalues -- 4.75025 4.76113 4.78653 4.79714 4.80739 Alpha virt. eigenvalues -- 4.81083 4.82189 4.82611 4.84582 4.86623 Alpha virt. eigenvalues -- 4.88883 4.91030 4.92621 4.93852 4.95618 Alpha virt. eigenvalues -- 4.97817 4.99245 5.00452 5.01751 5.03591 Alpha virt. eigenvalues -- 5.05544 5.05961 5.07803 5.08043 5.10277 Alpha virt. eigenvalues -- 5.10410 5.12070 5.13563 5.14114 5.14583 Alpha virt. eigenvalues -- 5.17109 5.17633 5.19923 5.21209 5.21928 Alpha virt. eigenvalues -- 5.23098 5.24731 5.26527 5.27232 5.28937 Alpha virt. eigenvalues -- 5.29658 5.30612 5.33754 5.35130 5.35467 Alpha virt. eigenvalues -- 5.35985 5.39434 5.40737 5.41299 5.44306 Alpha virt. eigenvalues -- 5.45907 5.48967 5.49826 5.52857 5.55359 Alpha virt. eigenvalues -- 5.56854 5.56942 5.60041 5.61059 5.62517 Alpha virt. eigenvalues -- 5.66239 5.67012 5.68510 5.71992 5.78586 Alpha virt. eigenvalues -- 5.84339 5.85111 5.85962 5.87832 5.88722 Alpha virt. eigenvalues -- 5.89459 5.92446 5.93897 5.97141 5.98828 Alpha virt. eigenvalues -- 6.01205 6.05754 6.06547 6.09591 6.10309 Alpha virt. eigenvalues -- 6.14409 6.24113 6.33512 6.37683 6.39607 Alpha virt. eigenvalues -- 6.42278 6.48271 6.51684 6.51831 6.52771 Alpha virt. eigenvalues -- 6.57926 6.59259 6.61165 6.64290 6.66626 Alpha virt. eigenvalues -- 6.66793 6.69986 6.72761 6.73955 6.77863 Alpha virt. eigenvalues -- 6.79955 6.80673 6.84346 6.85670 6.91888 Alpha virt. eigenvalues -- 6.99803 7.01028 7.04808 7.05879 7.07577 Alpha virt. eigenvalues -- 7.09185 7.11260 7.13173 7.17730 7.21203 Alpha virt. eigenvalues -- 7.28143 7.37375 7.45282 7.49238 7.50350 Alpha virt. eigenvalues -- 7.53885 7.55207 7.74927 7.78914 7.88940 Alpha virt. eigenvalues -- 8.30919 8.47058 14.95224 15.76258 16.01745 Alpha virt. eigenvalues -- 17.52887 17.62380 17.84948 18.04806 18.35279 Alpha virt. eigenvalues -- 19.55203 Beta occ. eigenvalues -- -19.30266 -19.29104 -19.28703 -10.35746 -10.35200 Beta occ. eigenvalues -- -10.30484 -10.29286 -10.28196 -10.27280 -1.22467 Beta occ. eigenvalues -- -1.09676 -1.01155 -0.89406 -0.85486 -0.80152 Beta occ. eigenvalues -- -0.79624 -0.69216 -0.65941 -0.61031 -0.58906 Beta occ. eigenvalues -- -0.56638 -0.55220 -0.53594 -0.52469 -0.50065 Beta occ. eigenvalues -- -0.49114 -0.47961 -0.47586 -0.47014 -0.46494 Beta occ. eigenvalues -- -0.45616 -0.43841 -0.41677 -0.37246 -0.35652 Beta occ. eigenvalues -- -0.35196 Beta virt. eigenvalues -- -0.07334 0.02684 0.03471 0.03540 0.04237 Beta virt. eigenvalues -- 0.05097 0.05377 0.05818 0.06113 0.06502 Beta virt. eigenvalues -- 0.07463 0.07711 0.07953 0.09615 0.10614 Beta virt. eigenvalues -- 0.10797 0.10842 0.11332 0.11542 0.11939 Beta virt. eigenvalues -- 0.12169 0.12958 0.13296 0.13624 0.14268 Beta virt. eigenvalues -- 0.14730 0.14843 0.14987 0.15328 0.15875 Beta virt. eigenvalues -- 0.16555 0.17081 0.17304 0.17877 0.18586 Beta virt. eigenvalues -- 0.19268 0.19608 0.19661 0.21118 0.21589 Beta virt. eigenvalues -- 0.22114 0.22396 0.23278 0.23778 0.23809 Beta virt. eigenvalues -- 0.24481 0.24565 0.24600 0.25566 0.25648 Beta virt. eigenvalues -- 0.26555 0.27056 0.27512 0.27919 0.28287 Beta virt. eigenvalues -- 0.28727 0.29313 0.29952 0.30518 0.31163 Beta virt. eigenvalues -- 0.31302 0.31797 0.32127 0.32976 0.33688 Beta virt. eigenvalues -- 0.34007 0.34279 0.34648 0.35042 0.35227 Beta virt. eigenvalues -- 0.35921 0.36620 0.36891 0.37225 0.37615 Beta virt. eigenvalues -- 0.38128 0.38613 0.39080 0.39388 0.39890 Beta virt. eigenvalues -- 0.40096 0.40344 0.40674 0.41224 0.41739 Beta virt. eigenvalues -- 0.42872 0.42950 0.43033 0.44008 0.44359 Beta virt. eigenvalues -- 0.44495 0.44948 0.45336 0.45359 0.46480 Beta virt. eigenvalues -- 0.46681 0.47240 0.47845 0.48086 0.48308 Beta virt. eigenvalues -- 0.49465 0.49474 0.49884 0.50235 0.50748 Beta virt. eigenvalues -- 0.51137 0.51412 0.51927 0.52811 0.53123 Beta virt. eigenvalues -- 0.53951 0.54101 0.54521 0.55077 0.55482 Beta virt. eigenvalues -- 0.56701 0.56859 0.57456 0.57888 0.58316 Beta virt. eigenvalues -- 0.58877 0.59801 0.60332 0.60691 0.61319 Beta virt. eigenvalues -- 0.61637 0.62539 0.62921 0.63440 0.64011 Beta virt. eigenvalues -- 0.64885 0.65448 0.66287 0.66784 0.66858 Beta virt. eigenvalues -- 0.67973 0.68870 0.69627 0.69896 0.70831 Beta virt. eigenvalues -- 0.71187 0.72026 0.72359 0.73646 0.74499 Beta virt. eigenvalues -- 0.75202 0.75952 0.76233 0.76516 0.77674 Beta virt. eigenvalues -- 0.78286 0.78763 0.79121 0.79659 0.79973 Beta virt. eigenvalues -- 0.80242 0.81383 0.81536 0.82414 0.83052 Beta virt. eigenvalues -- 0.83908 0.84494 0.84595 0.85220 0.86069 Beta virt. eigenvalues -- 0.87375 0.87708 0.88399 0.88700 0.89342 Beta virt. eigenvalues -- 0.89970 0.90382 0.91300 0.92151 0.92739 Beta virt. eigenvalues -- 0.93123 0.93485 0.93958 0.94517 0.94937 Beta virt. eigenvalues -- 0.95948 0.96292 0.96653 0.97213 0.98264 Beta virt. eigenvalues -- 0.99119 0.99533 0.99752 1.00374 1.00864 Beta virt. eigenvalues -- 1.02028 1.02290 1.02947 1.03776 1.04646 Beta virt. eigenvalues -- 1.04855 1.06399 1.06703 1.07309 1.07931 Beta virt. eigenvalues -- 1.08337 1.09104 1.09471 1.09719 1.10769 Beta virt. eigenvalues -- 1.11656 1.11763 1.12694 1.13025 1.13711 Beta virt. eigenvalues -- 1.14251 1.14957 1.15241 1.16143 1.16697 Beta virt. eigenvalues -- 1.17708 1.18106 1.18896 1.19197 1.19699 Beta virt. eigenvalues -- 1.20280 1.21221 1.21822 1.22311 1.23720 Beta virt. eigenvalues -- 1.24311 1.24568 1.25567 1.26241 1.27390 Beta virt. eigenvalues -- 1.28597 1.29113 1.30223 1.30878 1.31508 Beta virt. eigenvalues -- 1.32120 1.32709 1.33668 1.34294 1.35049 Beta virt. eigenvalues -- 1.35159 1.36128 1.36435 1.37185 1.38651 Beta virt. eigenvalues -- 1.39231 1.39594 1.40430 1.41200 1.41960 Beta virt. eigenvalues -- 1.42868 1.43243 1.43979 1.44463 1.45558 Beta virt. eigenvalues -- 1.46554 1.47633 1.48242 1.48640 1.48888 Beta virt. eigenvalues -- 1.49735 1.51254 1.51588 1.52300 1.53763 Beta virt. eigenvalues -- 1.53908 1.54727 1.55017 1.55373 1.56280 Beta virt. eigenvalues -- 1.56792 1.57306 1.57565 1.58524 1.59053 Beta virt. eigenvalues -- 1.59526 1.60180 1.61190 1.61414 1.61955 Beta virt. eigenvalues -- 1.62436 1.63080 1.64092 1.64503 1.65361 Beta virt. eigenvalues -- 1.66257 1.66923 1.67239 1.67435 1.67719 Beta virt. eigenvalues -- 1.69436 1.70035 1.70169 1.70974 1.72004 Beta virt. eigenvalues -- 1.72249 1.73574 1.75315 1.76387 1.76727 Beta virt. eigenvalues -- 1.77912 1.78458 1.79273 1.79782 1.80537 Beta virt. eigenvalues -- 1.81057 1.81520 1.82076 1.82103 1.83293 Beta virt. eigenvalues -- 1.84444 1.85752 1.86293 1.87363 1.88278 Beta virt. eigenvalues -- 1.88415 1.89989 1.90372 1.92186 1.93542 Beta virt. eigenvalues -- 1.94239 1.94825 1.95603 1.96454 1.97627 Beta virt. eigenvalues -- 1.98396 1.99159 1.99907 2.01172 2.02175 Beta virt. eigenvalues -- 2.02962 2.03282 2.04159 2.04475 2.05150 Beta virt. eigenvalues -- 2.06110 2.07814 2.08077 2.09571 2.10653 Beta virt. eigenvalues -- 2.11270 2.12040 2.12445 2.13255 2.14483 Beta virt. eigenvalues -- 2.15750 2.16707 2.18035 2.19094 2.20239 Beta virt. eigenvalues -- 2.21531 2.22036 2.22835 2.24593 2.25519 Beta virt. eigenvalues -- 2.26290 2.27161 2.27605 2.29101 2.31782 Beta virt. eigenvalues -- 2.32604 2.33582 2.34161 2.35913 2.37071 Beta virt. eigenvalues -- 2.37747 2.39189 2.40559 2.41664 2.42876 Beta virt. eigenvalues -- 2.44072 2.44812 2.46775 2.48293 2.49027 Beta virt. eigenvalues -- 2.50214 2.50995 2.54325 2.54969 2.56723 Beta virt. eigenvalues -- 2.57278 2.58971 2.62754 2.63927 2.64780 Beta virt. eigenvalues -- 2.66437 2.66892 2.69801 2.71109 2.73112 Beta virt. eigenvalues -- 2.75029 2.77017 2.77604 2.78750 2.80550 Beta virt. eigenvalues -- 2.82495 2.83551 2.86275 2.89194 2.90408 Beta virt. eigenvalues -- 2.91348 2.93400 2.94574 2.96796 2.97974 Beta virt. eigenvalues -- 3.00421 3.01389 3.05677 3.05979 3.09455 Beta virt. eigenvalues -- 3.11489 3.11861 3.15336 3.17724 3.19166 Beta virt. eigenvalues -- 3.21068 3.23059 3.24830 3.25426 3.27595 Beta virt. eigenvalues -- 3.28669 3.29294 3.31931 3.34079 3.34994 Beta virt. eigenvalues -- 3.36541 3.37647 3.39797 3.40740 3.41215 Beta virt. eigenvalues -- 3.42555 3.42843 3.43948 3.45090 3.47131 Beta virt. eigenvalues -- 3.48350 3.49369 3.51260 3.51699 3.52182 Beta virt. eigenvalues -- 3.54053 3.54624 3.55055 3.56726 3.57175 Beta virt. eigenvalues -- 3.59035 3.60024 3.60517 3.60989 3.61750 Beta virt. eigenvalues -- 3.63429 3.64919 3.65762 3.66863 3.68641 Beta virt. eigenvalues -- 3.69939 3.70578 3.71211 3.73192 3.74444 Beta virt. eigenvalues -- 3.74860 3.75756 3.77424 3.78147 3.79634 Beta virt. eigenvalues -- 3.81934 3.82538 3.83998 3.84457 3.85865 Beta virt. eigenvalues -- 3.86503 3.86796 3.87389 3.88505 3.90856 Beta virt. eigenvalues -- 3.91084 3.93242 3.93776 3.95507 3.95746 Beta virt. eigenvalues -- 3.97034 3.98282 3.99327 4.01436 4.01629 Beta virt. eigenvalues -- 4.02012 4.03904 4.04322 4.05070 4.05771 Beta virt. eigenvalues -- 4.07522 4.08464 4.10187 4.11186 4.12569 Beta virt. eigenvalues -- 4.13477 4.15557 4.16696 4.17093 4.18857 Beta virt. eigenvalues -- 4.20007 4.20307 4.21385 4.22789 4.23772 Beta virt. eigenvalues -- 4.24963 4.26162 4.28274 4.29678 4.31337 Beta virt. eigenvalues -- 4.34502 4.35712 4.36755 4.37425 4.40313 Beta virt. eigenvalues -- 4.41216 4.43024 4.43797 4.44669 4.47717 Beta virt. eigenvalues -- 4.48210 4.49450 4.50402 4.51926 4.53133 Beta virt. eigenvalues -- 4.54085 4.55600 4.57318 4.58695 4.59344 Beta virt. eigenvalues -- 4.60017 4.60796 4.62805 4.63505 4.64700 Beta virt. eigenvalues -- 4.65660 4.67099 4.69965 4.71309 4.73007 Beta virt. eigenvalues -- 4.74337 4.75072 4.76387 4.78815 4.79789 Beta virt. eigenvalues -- 4.81086 4.81389 4.82330 4.82682 4.85103 Beta virt. eigenvalues -- 4.87066 4.88970 4.91121 4.92904 4.93996 Beta virt. eigenvalues -- 4.96393 4.97956 4.99597 5.01183 5.01874 Beta virt. eigenvalues -- 5.03705 5.05618 5.06583 5.08128 5.08331 Beta virt. eigenvalues -- 5.10329 5.10538 5.12337 5.13705 5.14386 Beta virt. eigenvalues -- 5.14857 5.17193 5.17725 5.19974 5.21259 Beta virt. eigenvalues -- 5.22112 5.23315 5.25235 5.26613 5.27366 Beta virt. eigenvalues -- 5.29123 5.29861 5.30787 5.33854 5.35361 Beta virt. eigenvalues -- 5.35639 5.36115 5.39499 5.40922 5.41441 Beta virt. eigenvalues -- 5.44548 5.45954 5.49077 5.49867 5.53068 Beta virt. eigenvalues -- 5.55571 5.56905 5.57148 5.60110 5.61108 Beta virt. eigenvalues -- 5.62786 5.66466 5.67199 5.68576 5.72155 Beta virt. eigenvalues -- 5.78759 5.84502 5.85340 5.86053 5.87983 Beta virt. eigenvalues -- 5.88854 5.89656 5.92502 5.94106 5.97203 Beta virt. eigenvalues -- 5.98906 6.01563 6.05930 6.08164 6.09739 Beta virt. eigenvalues -- 6.10743 6.14590 6.24281 6.33830 6.39089 Beta virt. eigenvalues -- 6.39987 6.43445 6.49855 6.52301 6.53221 Beta virt. eigenvalues -- 6.54577 6.58738 6.60721 6.61775 6.64865 Beta virt. eigenvalues -- 6.68043 6.68128 6.71066 6.74410 6.75985 Beta virt. eigenvalues -- 6.78705 6.80996 6.82802 6.85108 6.87398 Beta virt. eigenvalues -- 6.92854 7.00077 7.01729 7.05509 7.07804 Beta virt. eigenvalues -- 7.09307 7.11663 7.15346 7.15821 7.18237 Beta virt. eigenvalues -- 7.22851 7.28429 7.37676 7.48059 7.50699 Beta virt. eigenvalues -- 7.52524 7.56415 7.58287 7.75107 7.78963 Beta virt. eigenvalues -- 7.89025 8.30941 8.47102 14.98346 15.76366 Beta virt. eigenvalues -- 16.01800 17.53075 17.62412 17.85017 18.04824 Beta virt. eigenvalues -- 18.35342 19.55221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385364 0.471867 -0.001756 -0.000772 -0.094709 -0.025281 2 C 0.471867 6.904812 0.410207 0.405103 -0.622521 0.065794 3 H -0.001756 0.410207 0.408774 -0.020235 0.034531 -0.040027 4 H -0.000772 0.405103 -0.020235 0.419384 -0.019799 -0.010755 5 C -0.094709 -0.622521 0.034531 -0.019799 6.932427 -0.413710 6 C -0.025281 0.065794 -0.040027 -0.010755 -0.413710 6.602030 7 H 0.002802 -0.049271 -0.026950 -0.008138 -0.150028 0.178666 8 H -0.023430 -0.043318 0.000925 0.000743 -0.100803 0.348326 9 C -0.005656 -0.029380 0.008487 -0.004569 -0.044029 -0.047637 10 H -0.000465 0.005254 0.003440 -0.001362 0.091688 -0.142286 11 C 0.001098 -0.014515 -0.001902 0.001165 -0.032118 0.159715 12 H -0.000194 -0.000921 -0.000221 0.000314 -0.006296 0.012572 13 H 0.000268 -0.002593 -0.000318 -0.000004 0.016808 0.002752 14 H 0.000179 0.001245 -0.000015 -0.000002 -0.008406 -0.000240 15 C 0.010372 -0.021142 -0.017858 0.002778 -0.813007 -0.121716 16 H -0.000004 -0.002710 -0.000753 0.004138 -0.060460 -0.004083 17 H 0.000664 0.012275 0.000869 0.000736 -0.117519 -0.046473 18 H -0.003306 -0.037963 -0.004862 -0.014878 -0.095848 0.032967 19 O 0.012257 0.016144 -0.012105 -0.011547 -0.559742 0.133186 20 O 0.002167 0.009664 0.002208 0.006207 -0.015572 -0.137605 21 H -0.000183 0.001554 -0.001886 0.000626 0.010332 0.006082 22 O 0.000471 0.005216 -0.000228 0.001455 0.014386 0.070943 7 8 9 10 11 12 1 H 0.002802 -0.023430 -0.005656 -0.000465 0.001098 -0.000194 2 C -0.049271 -0.043318 -0.029380 0.005254 -0.014515 -0.000921 3 H -0.026950 0.000925 0.008487 0.003440 -0.001902 -0.000221 4 H -0.008138 0.000743 -0.004569 -0.001362 0.001165 0.000314 5 C -0.150028 -0.100803 -0.044029 0.091688 -0.032118 -0.006296 6 C 0.178666 0.348326 -0.047637 -0.142286 0.159715 0.012572 7 H 0.639741 -0.049152 0.031081 -0.029225 -0.037396 -0.005723 8 H -0.049152 0.611268 -0.028798 0.036121 -0.057646 -0.003340 9 C 0.031081 -0.028798 5.945587 0.453536 -0.429829 -0.011861 10 H -0.029225 0.036121 0.453536 0.615170 -0.196006 -0.013019 11 C -0.037396 -0.057646 -0.429829 -0.196006 6.400606 0.406256 12 H -0.005723 -0.003340 -0.011861 -0.013019 0.406256 0.349395 13 H -0.003425 -0.024628 -0.063450 -0.009795 0.435407 0.007904 14 H 0.003423 -0.005741 -0.020410 -0.030814 0.425889 -0.009912 15 C 0.028743 0.030509 -0.063055 -0.022700 0.005209 0.002714 16 H -0.020164 0.007310 -0.012996 -0.000975 0.003182 0.000661 17 H -0.004564 0.002264 -0.016378 -0.011369 0.002355 0.001087 18 H 0.012539 0.001770 0.006856 -0.000858 -0.001085 -0.000275 19 O 0.005035 0.008298 0.076890 -0.005729 0.002638 -0.000036 20 O 0.004421 -0.002153 0.010310 -0.000199 0.003211 0.000991 21 H 0.008230 0.016598 -0.026713 -0.004453 -0.004323 0.000493 22 O -0.015342 -0.014805 -0.440415 0.009146 0.073764 -0.006008 13 14 15 16 17 18 1 H 0.000268 0.000179 0.010372 -0.000004 0.000664 -0.003306 2 C -0.002593 0.001245 -0.021142 -0.002710 0.012275 -0.037963 3 H -0.000318 -0.000015 -0.017858 -0.000753 0.000869 -0.004862 4 H -0.000004 -0.000002 0.002778 0.004138 0.000736 -0.014878 5 C 0.016808 -0.008406 -0.813007 -0.060460 -0.117519 -0.095848 6 C 0.002752 -0.000240 -0.121716 -0.004083 -0.046473 0.032967 7 H -0.003425 0.003423 0.028743 -0.020164 -0.004564 0.012539 8 H -0.024628 -0.005741 0.030509 0.007310 0.002264 0.001770 9 C -0.063450 -0.020410 -0.063055 -0.012996 -0.016378 0.006856 10 H -0.009795 -0.030814 -0.022700 -0.000975 -0.011369 -0.000858 11 C 0.435407 0.425889 0.005209 0.003182 0.002355 -0.001085 12 H 0.007904 -0.009912 0.002714 0.000661 0.001087 -0.000275 13 H 0.382583 -0.009143 -0.001482 -0.000197 -0.000498 0.000001 14 H -0.009143 0.390725 -0.000377 -0.000199 0.000106 -0.000062 15 C -0.001482 -0.000377 6.858890 0.438062 0.423505 0.454895 16 H -0.000197 -0.000199 0.438062 0.401416 -0.021865 -0.004875 17 H -0.000498 0.000106 0.423505 -0.021865 0.454242 -0.006745 18 H 0.000001 -0.000062 0.454895 -0.004875 -0.006745 0.393061 19 O -0.000206 0.000917 0.101513 -0.002567 0.041721 0.020195 20 O -0.000332 -0.000391 0.014468 0.002965 -0.003400 -0.005543 21 H -0.002310 -0.000164 0.009851 -0.000114 0.001494 0.000064 22 O 0.030154 0.007303 0.000913 0.002224 -0.006046 -0.001277 19 20 21 22 1 H 0.012257 0.002167 -0.000183 0.000471 2 C 0.016144 0.009664 0.001554 0.005216 3 H -0.012105 0.002208 -0.001886 -0.000228 4 H -0.011547 0.006207 0.000626 0.001455 5 C -0.559742 -0.015572 0.010332 0.014386 6 C 0.133186 -0.137605 0.006082 0.070943 7 H 0.005035 0.004421 0.008230 -0.015342 8 H 0.008298 -0.002153 0.016598 -0.014805 9 C 0.076890 0.010310 -0.026713 -0.440415 10 H -0.005729 -0.000199 -0.004453 0.009146 11 C 0.002638 0.003211 -0.004323 0.073764 12 H -0.000036 0.000991 0.000493 -0.006008 13 H -0.000206 -0.000332 -0.002310 0.030154 14 H 0.000917 -0.000391 -0.000164 0.007303 15 C 0.101513 0.014468 0.009851 0.000913 16 H -0.002567 0.002965 -0.000114 0.002224 17 H 0.041721 -0.003400 0.001494 -0.006046 18 H 0.020195 -0.005543 0.000064 -0.001277 19 O 8.991756 -0.212099 0.017436 -0.023401 20 O -0.212099 8.607721 0.179985 -0.003921 21 H 0.017436 0.179985 0.535107 0.017428 22 O -0.023401 -0.003921 0.017428 9.042687 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002076 -0.003562 -0.000462 -0.001173 0.003466 0.001362 2 C -0.003562 0.012789 0.001117 0.000905 -0.007603 -0.002919 3 H -0.000462 0.001117 0.001574 -0.000619 -0.001972 -0.000317 4 H -0.001173 0.000905 -0.000619 0.001102 -0.000425 -0.000896 5 C 0.003466 -0.007603 -0.001972 -0.000425 0.027214 -0.007761 6 C 0.001362 -0.002919 -0.000317 -0.000896 -0.007761 0.048660 7 H 0.001513 -0.005372 -0.001146 -0.000812 0.009806 -0.000064 8 H -0.003108 0.008574 0.001791 0.001088 -0.015278 -0.029600 9 C 0.000965 -0.003182 0.000581 -0.000596 0.010292 -0.037854 10 H -0.000141 0.002318 0.000228 0.000254 -0.000384 -0.008785 11 C 0.000238 -0.002338 -0.000496 -0.000128 -0.003630 0.034837 12 H -0.000071 0.000410 0.000077 0.000036 0.001219 -0.004880 13 H 0.000091 -0.000500 -0.000103 -0.000033 -0.000312 0.011420 14 H 0.000024 -0.000292 -0.000051 -0.000019 -0.001179 0.005748 15 C -0.000555 0.001893 0.000021 0.000920 -0.003747 -0.000148 16 H -0.000070 -0.000644 -0.000196 0.000131 -0.002505 0.000540 17 H -0.000086 0.001236 0.000201 0.000037 -0.000103 -0.002552 18 H 0.000223 -0.001385 -0.000111 -0.000369 0.001329 0.002084 19 O -0.000459 0.001153 0.000017 0.000507 -0.008932 0.001987 20 O -0.000285 0.000176 -0.000038 0.000135 -0.001101 -0.000041 21 H -0.000083 0.000700 0.000044 0.000060 0.001087 -0.003838 22 O -0.000359 0.001094 -0.000021 0.000125 0.000566 0.030276 7 8 9 10 11 12 1 H 0.001513 -0.003108 0.000965 -0.000141 0.000238 -0.000071 2 C -0.005372 0.008574 -0.003182 0.002318 -0.002338 0.000410 3 H -0.001146 0.001791 0.000581 0.000228 -0.000496 0.000077 4 H -0.000812 0.001088 -0.000596 0.000254 -0.000128 0.000036 5 C 0.009806 -0.015278 0.010292 -0.000384 -0.003630 0.001219 6 C -0.000064 -0.029600 -0.037854 -0.008785 0.034837 -0.004880 7 H 0.020236 -0.027589 0.006889 -0.009503 0.011709 -0.003437 8 H -0.027589 0.070138 0.002498 0.013748 -0.022118 0.004184 9 C 0.006889 0.002498 0.243562 0.021441 -0.108546 0.017570 10 H -0.009503 0.013748 0.021441 0.032630 -0.024199 0.008511 11 C 0.011709 -0.022118 -0.108546 -0.024199 0.176298 -0.011963 12 H -0.003437 0.004184 0.017570 0.008511 -0.011963 0.004689 13 H 0.003303 -0.009053 -0.037944 -0.006778 0.024562 -0.002377 14 H 0.001643 -0.002887 -0.021188 -0.009263 0.017368 -0.003613 15 C -0.005918 0.006133 -0.005316 0.002722 -0.002064 0.000568 16 H -0.000429 0.000612 -0.000801 0.000706 -0.000027 -0.000011 17 H -0.001302 0.001013 -0.002914 0.002893 -0.001261 0.000178 18 H 0.000881 -0.000568 0.001163 -0.000665 0.000251 -0.000042 19 O 0.000855 -0.002171 0.007065 -0.003834 0.002114 -0.000266 20 O -0.000372 0.001393 -0.001127 0.000244 -0.000257 0.000058 21 H -0.000809 0.003390 -0.000304 0.002065 -0.002311 0.000191 22 O -0.000783 -0.002041 -0.238576 -0.002395 0.049076 -0.006520 13 14 15 16 17 18 1 H 0.000091 0.000024 -0.000555 -0.000070 -0.000086 0.000223 2 C -0.000500 -0.000292 0.001893 -0.000644 0.001236 -0.001385 3 H -0.000103 -0.000051 0.000021 -0.000196 0.000201 -0.000111 4 H -0.000033 -0.000019 0.000920 0.000131 0.000037 -0.000369 5 C -0.000312 -0.001179 -0.003747 -0.002505 -0.000103 0.001329 6 C 0.011420 0.005748 -0.000148 0.000540 -0.002552 0.002084 7 H 0.003303 0.001643 -0.005918 -0.000429 -0.001302 0.000881 8 H -0.009053 -0.002887 0.006133 0.000612 0.001013 -0.000568 9 C -0.037944 -0.021188 -0.005316 -0.000801 -0.002914 0.001163 10 H -0.006778 -0.009263 0.002722 0.000706 0.002893 -0.000665 11 C 0.024562 0.017368 -0.002064 -0.000027 -0.001261 0.000251 12 H -0.002377 -0.003613 0.000568 -0.000011 0.000178 -0.000042 13 H 0.008830 0.004853 -0.000583 -0.000022 -0.000099 0.000014 14 H 0.004853 0.001223 -0.000365 0.000005 -0.000159 0.000015 15 C -0.000583 -0.000365 0.007058 0.002210 0.000257 -0.003852 16 H -0.000022 0.000005 0.002210 0.000720 -0.001076 -0.000021 17 H -0.000099 -0.000159 0.000257 -0.001076 0.002907 -0.001254 18 H 0.000014 0.000015 -0.003852 -0.000021 -0.001254 0.003306 19 O 0.000293 0.000342 -0.001296 0.000233 0.000314 -0.000366 20 O -0.000134 -0.000050 0.000276 0.000047 -0.000100 0.000031 21 H -0.000424 -0.000293 0.000436 0.000002 0.000098 -0.000090 22 O 0.015043 0.009539 0.001391 0.000282 0.000492 -0.000809 19 20 21 22 1 H -0.000459 -0.000285 -0.000083 -0.000359 2 C 0.001153 0.000176 0.000700 0.001094 3 H 0.000017 -0.000038 0.000044 -0.000021 4 H 0.000507 0.000135 0.000060 0.000125 5 C -0.008932 -0.001101 0.001087 0.000566 6 C 0.001987 -0.000041 -0.003838 0.030276 7 H 0.000855 -0.000372 -0.000809 -0.000783 8 H -0.002171 0.001393 0.003390 -0.002041 9 C 0.007065 -0.001127 -0.000304 -0.238576 10 H -0.003834 0.000244 0.002065 -0.002395 11 C 0.002114 -0.000257 -0.002311 0.049076 12 H -0.000266 0.000058 0.000191 -0.006520 13 H 0.000293 -0.000134 -0.000424 0.015043 14 H 0.000342 -0.000050 -0.000293 0.009539 15 C -0.001296 0.000276 0.000436 0.001391 16 H 0.000233 0.000047 0.000002 0.000282 17 H 0.000314 -0.000100 0.000098 0.000492 18 H -0.000366 0.000031 -0.000090 -0.000809 19 O 0.032934 0.000531 -0.001566 -0.012828 20 O 0.000531 -0.002666 -0.000715 0.001171 21 H -0.001566 -0.000715 0.002910 0.001096 22 O -0.012828 0.001171 0.001096 1.070733 Mulliken charges and spin densities: 1 2 1 H 0.268246 -0.000458 2 C -1.484802 0.004568 3 H 0.259673 0.000118 4 H 0.249412 0.000232 5 C 2.054396 0.000045 6 C -0.623219 0.037261 7 H 0.484696 -0.000697 8 H 0.289682 0.000146 9 C 0.712429 -0.146322 10 H 0.254901 0.021815 11 C -1.145677 0.137116 12 H 0.275420 0.004512 13 H 0.242503 0.010048 14 H 0.256089 0.001400 15 C -1.321084 0.000042 16 H 0.272004 -0.000315 17 H 0.293539 -0.001280 18 H 0.255229 -0.000234 19 O -0.600553 0.016626 20 O -0.463104 -0.002824 21 H 0.234867 0.001648 22 O -0.764646 0.916552 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.707471 0.004460 5 C 2.054396 0.000045 6 C 0.151159 0.036709 9 C 0.967330 -0.124506 11 C -0.371665 0.153075 15 C -0.500312 -0.001786 19 O -0.600553 0.016626 20 O -0.228238 -0.001176 22 O -0.764646 0.916552 Electronic spatial extent (au): = 1315.0506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7652 Y= -3.4135 Z= 1.2217 Tot= 4.0324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1776 YY= -57.7860 ZZ= -56.6148 XY= 1.4382 XZ= 1.3040 YZ= 1.9047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0152 YY= -1.5932 ZZ= -0.4220 XY= 1.4382 XZ= 1.3040 YZ= 1.9047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3632 YYY= 8.2064 ZZZ= -3.0297 XYY= 6.3457 XXY= -5.4842 XXZ= 1.1116 XZZ= 0.8041 YZZ= 2.6874 YYZ= 1.6494 XYZ= 1.8384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.4749 YYYY= -419.1613 ZZZZ= -274.7938 XXXY= -10.4620 XXXZ= 6.0931 YYYX= 7.9351 YYYZ= -5.8547 ZZZX= 0.2252 ZZZY= 3.5824 XXYY= -252.7697 XXZZ= -216.2551 YYZZ= -118.5229 XXYZ= 5.8483 YYXZ= 3.2562 ZZXY= -1.8996 N-N= 5.155284335542D+02 E-N=-2.111442444974D+03 KE= 4.592976466322D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.17266 -0.06161 -0.05759 2 C(13) 0.00244 2.74501 0.97949 0.91564 3 H(1) -0.00004 -0.17492 -0.06241 -0.05835 4 H(1) 0.00005 0.22391 0.07990 0.07469 5 C(13) -0.00083 -0.93867 -0.33494 -0.31311 6 C(13) -0.00126 -1.41234 -0.50396 -0.47111 7 H(1) -0.00048 -2.14635 -0.76587 -0.71594 8 H(1) -0.00004 -0.18003 -0.06424 -0.06005 9 C(13) -0.02951 -33.17593 -11.83800 -11.06630 10 H(1) 0.01529 68.36543 24.39448 22.80425 11 C(13) 0.07598 85.41666 30.47879 28.49193 12 H(1) 0.00576 25.72645 9.17984 8.58142 13 H(1) -0.00173 -7.72653 -2.75702 -2.57729 14 H(1) -0.00162 -7.22135 -2.57676 -2.40878 15 C(13) 0.00035 0.39734 0.14178 0.13254 16 H(1) -0.00004 -0.15958 -0.05694 -0.05323 17 H(1) 0.00001 0.06250 0.02230 0.02085 18 H(1) -0.00002 -0.07272 -0.02595 -0.02426 19 O(17) 0.00776 -4.70384 -1.67845 -1.56903 20 O(17) 0.00079 -0.47818 -0.17063 -0.15950 21 H(1) 0.00044 1.94833 0.69521 0.64989 22 O(17) 0.03608 -21.87276 -7.80474 -7.29597 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001375 -0.001624 0.000249 2 Atom 0.003259 -0.002966 -0.000293 3 Atom 0.000804 -0.000286 -0.000518 4 Atom 0.002071 -0.001110 -0.000961 5 Atom 0.008812 -0.003008 -0.005804 6 Atom 0.010319 -0.004877 -0.005442 7 Atom -0.001079 0.002849 -0.001771 8 Atom -0.001545 -0.004840 0.006385 9 Atom 0.003414 0.014509 -0.017922 10 Atom -0.012299 0.019008 -0.006709 11 Atom 0.061205 -0.040968 -0.020236 12 Atom -0.005327 0.012987 -0.007660 13 Atom -0.006220 -0.006119 0.012339 14 Atom 0.018146 -0.007337 -0.010809 15 Atom 0.002730 0.000179 -0.002909 16 Atom 0.000644 0.001178 -0.001822 17 Atom 0.001261 0.000782 -0.002044 18 Atom 0.001811 -0.000461 -0.001350 19 Atom 0.097096 -0.055652 -0.041444 20 Atom -0.000329 0.000121 0.000208 21 Atom 0.006393 -0.001250 -0.005143 22 Atom 1.762032 -1.709332 -0.052701 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000448 -0.002303 -0.000172 2 Atom 0.001762 -0.004512 -0.001083 3 Atom 0.001295 -0.001302 -0.001033 4 Atom 0.000811 -0.000821 -0.000352 5 Atom 0.003665 -0.002445 -0.001992 6 Atom 0.012852 -0.016630 -0.010718 7 Atom 0.003238 -0.002549 -0.004935 8 Atom 0.002604 -0.007656 -0.004510 9 Atom 0.010701 0.035159 -0.014670 10 Atom -0.000001 -0.002845 0.012148 11 Atom -0.072188 0.089985 -0.047122 12 Atom -0.001556 0.003857 -0.006929 13 Atom -0.003273 0.014049 0.000402 14 Atom -0.008406 -0.003096 -0.003880 15 Atom 0.003810 0.000676 0.000734 16 Atom 0.002517 0.000158 0.000171 17 Atom 0.004298 0.002964 0.002840 18 Atom 0.001899 0.000972 0.000553 19 Atom 0.003100 -0.044334 0.000550 20 Atom -0.003830 -0.004383 -0.000856 21 Atom -0.016553 -0.012353 0.010993 22 Atom 0.294371 2.430714 0.207172 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.941 -0.336 -0.314 -0.4088 0.8215 -0.3976 1 H(1) Bbb -0.0015 -0.780 -0.278 -0.260 0.4658 0.5625 0.6832 Bcc 0.0032 1.721 0.614 0.574 0.7848 0.0941 -0.6126 Baa -0.0035 -0.467 -0.167 -0.156 -0.4874 0.7589 -0.4319 2 C(13) Bbb -0.0033 -0.441 -0.157 -0.147 0.3269 0.6172 0.7156 Bcc 0.0068 0.909 0.324 0.303 0.8096 0.2076 -0.5490 Baa -0.0015 -0.778 -0.278 -0.260 0.1595 0.5473 0.8216 3 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.6721 -0.6698 0.3157 Bcc 0.0026 1.364 0.487 0.455 0.7231 0.5019 -0.4747 Baa -0.0014 -0.749 -0.267 -0.250 -0.0679 0.8383 0.5409 4 H(1) Bbb -0.0011 -0.580 -0.207 -0.194 0.3351 -0.4915 0.8038 Bcc 0.0025 1.329 0.474 0.443 0.9397 0.2358 -0.2475 Baa -0.0069 -0.920 -0.328 -0.307 0.0407 0.4283 0.9027 5 C(13) Bbb -0.0035 -0.472 -0.169 -0.158 -0.3327 0.8577 -0.3919 Bcc 0.0104 1.393 0.497 0.465 0.9422 0.2844 -0.1773 Baa -0.0170 -2.276 -0.812 -0.759 0.3276 0.4076 0.8524 6 C(13) Bbb -0.0120 -1.615 -0.576 -0.539 -0.5788 0.7996 -0.1600 Bcc 0.0290 3.891 1.388 1.298 0.7468 0.4409 -0.4979 Baa -0.0050 -2.658 -0.948 -0.887 0.1714 0.4736 0.8639 7 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.8926 -0.4458 0.0673 Bcc 0.0079 4.199 1.498 1.401 0.4170 0.7596 -0.4991 Baa -0.0064 -3.440 -1.227 -1.147 0.2250 0.8694 0.4398 8 H(1) Bbb -0.0061 -3.281 -1.171 -1.094 0.8384 -0.4027 0.3672 Bcc 0.0126 6.721 2.398 2.242 -0.4964 -0.2861 0.8196 Baa -0.0492 -6.599 -2.355 -2.201 -0.5724 0.2742 0.7727 9 C(13) Bbb 0.0197 2.641 0.943 0.881 0.1746 0.9616 -0.2119 Bcc 0.0295 3.957 1.412 1.320 0.8011 -0.0136 0.5983 Baa -0.0146 -7.793 -2.781 -2.600 0.7573 -0.2219 0.6142 10 H(1) Bbb -0.0093 -4.942 -1.764 -1.649 -0.6524 -0.2992 0.6963 Bcc 0.0239 12.736 4.544 4.248 -0.0293 0.9280 0.3714 Baa -0.0789 -10.582 -3.776 -3.530 -0.0551 0.7352 0.6756 11 C(13) Bbb -0.0780 -10.463 -3.733 -3.490 0.6358 0.5476 -0.5440 Bcc 0.1568 21.044 7.509 7.020 0.7699 -0.3995 0.4976 Baa -0.0115 -6.153 -2.195 -2.052 -0.4774 0.2108 0.8530 12 H(1) Bbb -0.0039 -2.081 -0.743 -0.694 0.8694 0.2540 0.4238 Bcc 0.0154 8.234 2.938 2.747 -0.1273 0.9440 -0.3045 Baa -0.0149 -7.930 -2.830 -2.645 0.8358 0.3329 -0.4366 13 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 -0.2720 0.9418 0.1975 Bcc 0.0200 10.645 3.798 3.551 0.4769 -0.0463 0.8777 Baa -0.0150 -8.013 -2.859 -2.673 0.2283 0.6264 0.7453 14 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.1700 0.7281 -0.6640 Bcc 0.0208 11.087 3.956 3.698 0.9586 -0.2783 -0.0598 Baa -0.0031 -0.415 -0.148 -0.139 0.1183 -0.3461 0.9307 15 C(13) Bbb -0.0025 -0.334 -0.119 -0.111 -0.5819 0.7354 0.3474 Bcc 0.0056 0.749 0.267 0.250 0.8046 0.5826 0.1144 Baa -0.0018 -0.977 -0.349 -0.326 -0.0393 -0.0241 0.9989 16 H(1) Bbb -0.0016 -0.865 -0.309 -0.288 0.7430 -0.6692 0.0131 Bcc 0.0035 1.842 0.657 0.614 0.6682 0.7427 0.0442 Baa -0.0039 -2.068 -0.738 -0.690 -0.2675 -0.3095 0.9125 17 H(1) Bbb -0.0033 -1.751 -0.625 -0.584 -0.6994 0.7137 0.0371 Bcc 0.0072 3.819 1.363 1.274 0.6628 0.6283 0.4074 Baa -0.0016 -0.868 -0.310 -0.290 -0.2003 -0.1341 0.9705 18 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 -0.4970 0.8676 0.0173 Bcc 0.0032 1.689 0.603 0.563 0.8443 0.4788 0.2404 Baa -0.0566 4.095 1.461 1.366 -0.1653 0.8417 -0.5141 19 O(17) Bbb -0.0535 3.873 1.382 1.292 0.2275 0.5397 0.8105 Bcc 0.1101 -7.968 -2.843 -2.658 0.9597 0.0170 -0.2807 Baa -0.0063 0.458 0.163 0.153 0.6962 0.4838 0.5302 20 O(17) Bbb 0.0010 -0.073 -0.026 -0.024 -0.0290 0.7570 -0.6528 Bcc 0.0053 -0.385 -0.137 -0.128 0.7172 -0.4391 -0.5411 Baa -0.0149 -7.937 -2.832 -2.648 0.3790 0.8146 -0.4391 21 H(1) Bbb -0.0130 -6.913 -2.467 -2.306 0.6126 0.1348 0.7788 Bcc 0.0278 14.850 5.299 4.953 0.6936 -0.5641 -0.4479 Baa -1.7407 125.958 44.945 42.015 -0.5164 -0.3413 0.7854 22 O(17) Bbb -1.7335 125.433 44.758 41.840 -0.2486 0.9374 0.2439 Bcc 3.4742 -251.391 -89.703 -83.855 0.8195 0.0693 0.5689 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\29-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M019\\0,2\H,1.98690150 02,-0.3031116311,1.8229924133\C,2.1248201146,0.4657390583,1.0655051556 \H,2.1022937996,1.4421231348,1.55101341\H,3.1025104166,0.3284365332,0. 6050058173\C,1.0310506087,0.3754928654,0.0082707449\C,-0.3452324523,0. 586694582,0.6583322867\H,-0.4040772873,1.6215769943,1.0023527761\H,-0. 4226913227,-0.0487418965,1.5428114948\C,-1.5376092098,0.2950868746,-0. 2481901112\H,-1.5361358165,0.9392050499,-1.138436273\C,-2.8726065251,0 .5711642063,0.4870666124\H,-2.8908644429,1.6199515742,0.7787078552\H,- 2.943935642,-0.0488956135,1.3790563852\H,-3.716976182,0.3630778784,-0. 1650404332\C,1.2902517304,1.3637136457,-1.12256158\H,1.2653754406,2.38 27147279,-0.7372498091\H,0.549129226,1.269303828,-1.9147702846\H,2.272 2289284,1.1821782836,-1.556732535\O,1.08904714,-0.8873434654,-0.665156 0096\O,0.8570813775,-1.9455835874,0.2556542031\H,-0.0925579102,-2.0832 074827,0.1192951031\O,-1.6214014917,-1.0113775601,-0.642375222\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-462.0177789\S2=0.754543\S2-1=0.\S2A=0 .750016\RMSD=6.278e-09\RMSF=7.196e-06\Dipole=-0.6849319,1.3411804,0.49 90225\Quadrupole=1.5133062,-1.1609471,-0.3523591,1.0633892,-0.9650977, -1.4207528\PG=C01 [X(C6H13O3)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 7 days 10 hours 16 minutes 54.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 20:56:25 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: "24-mha-r19-avtz.chk" ---- M019 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.9869015002,-0.3031116311,1.8229924133 C,0,2.1248201146,0.4657390583,1.0655051556 H,0,2.1022937996,1.4421231348,1.55101341 H,0,3.1025104166,0.3284365332,0.6050058173 C,0,1.0310506087,0.3754928654,0.0082707449 C,0,-0.3452324523,0.586694582,0.6583322867 H,0,-0.4040772873,1.6215769943,1.0023527761 H,0,-0.4226913227,-0.0487418965,1.5428114948 C,0,-1.5376092098,0.2950868746,-0.2481901112 H,0,-1.5361358165,0.9392050499,-1.138436273 C,0,-2.8726065251,0.5711642063,0.4870666124 H,0,-2.8908644429,1.6199515742,0.7787078552 H,0,-2.943935642,-0.0488956135,1.3790563852 H,0,-3.716976182,0.3630778784,-0.1650404332 C,0,1.2902517304,1.3637136457,-1.12256158 H,0,1.2653754406,2.3827147279,-0.7372498091 H,0,0.549129226,1.269303828,-1.9147702846 H,0,2.2722289284,1.1821782836,-1.556732535 O,0,1.08904714,-0.8873434654,-0.6651560096 O,0,0.8570813775,-1.9455835874,0.2556542031 H,0,-0.0925579102,-2.0832074827,0.1192951031 O,0,-1.6214014917,-1.0113775601,-0.642375222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5239 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5367 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.524 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4323 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.526 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0988 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5489 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3672 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.087 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4218 calculate D2E/DX2 analytically ! ! R21 R(20,21) 0.9692 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6661 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6008 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.497 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6347 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3055 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0855 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9505 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7517 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.4465 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.1545 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.8751 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.4713 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1643 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.0411 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.9775 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0065 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0323 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.3363 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.6065 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.942 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 113.6891 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3357 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 109.0649 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 104.7358 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 108.2592 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.1142 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5259 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 109.1524 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 109.3957 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.3669 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.8839 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5832 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9458 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8312 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5098 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0129 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 110.1886 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 100.0452 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.7378 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -174.752 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -61.9392 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -59.4376 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 65.0726 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.8855 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -179.3101 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -54.7999 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.013 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 67.4613 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -48.5706 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -170.4351 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -56.2347 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -172.2667 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 65.8688 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -170.1149 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 73.8532 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -48.0113 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.5905 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.599 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 56.7756 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.6561 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.1544 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -179.9778 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.6088 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.7983 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.0251 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 62.3078 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -59.8272 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.675 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -60.1987 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -178.59 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 63.6789 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 61.435 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.9563 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -174.6874 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 177.5561 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 59.1648 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -58.5664 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 60.1013 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -59.157 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 179.8983 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -61.4345 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 179.3073 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 58.3625 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -176.8414 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) 63.9003 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) -57.0444 calculate D2E/DX2 analytically ! ! D49 D(5,19,20,21) 95.6802 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 1.986902 -0.303112 1.822992 2 6 0 2.124820 0.465739 1.065505 3 1 0 2.102294 1.442123 1.551013 4 1 0 3.102510 0.328437 0.605006 5 6 0 1.031051 0.375493 0.008271 6 6 0 -0.345232 0.586695 0.658332 7 1 0 -0.404077 1.621577 1.002353 8 1 0 -0.422691 -0.048742 1.542811 9 6 0 -1.537609 0.295087 -0.248190 10 1 0 -1.536136 0.939205 -1.138436 11 6 0 -2.872607 0.571164 0.487067 12 1 0 -2.890864 1.619952 0.778708 13 1 0 -2.943936 -0.048896 1.379056 14 1 0 -3.716976 0.363078 -0.165040 15 6 0 1.290252 1.363714 -1.122562 16 1 0 1.265375 2.382715 -0.737250 17 1 0 0.549129 1.269304 -1.914770 18 1 0 2.272229 1.182178 -1.556733 19 8 0 1.089047 -0.887343 -0.665156 20 8 0 0.857081 -1.945584 0.255654 21 1 0 -0.092558 -2.083207 0.119295 22 8 0 -1.621401 -1.011378 -0.642375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088090 0.000000 3 H 1.770066 1.090666 0.000000 4 H 1.768312 1.089399 1.770780 0.000000 5 C 2.160410 1.523883 2.159934 2.156213 0.000000 6 C 2.754458 2.506308 2.742084 3.457813 1.536666 7 H 3.177209 2.781236 2.571989 3.758491 2.144882 8 H 2.439127 2.642409 2.932285 3.667259 2.155958 9 C 4.131563 3.894651 4.219208 4.718026 2.582683 10 H 4.767096 4.299317 4.552388 4.992962 2.867604 11 C 5.115063 5.031896 5.161413 5.981208 3.937775 12 H 5.346148 5.154760 5.055661 6.133411 4.186128 13 H 4.957304 5.104454 5.264707 6.107458 4.226071 14 H 6.077031 5.970876 6.162230 6.862913 4.751205 15 C 3.455418 2.508087 2.795275 2.709349 1.523991 16 H 3.780093 2.768279 2.611761 3.065416 2.153984 17 H 4.302389 3.465625 3.801821 3.708673 2.174680 18 H 3.702707 2.722342 3.123225 2.468067 2.154182 19 O 2.708939 2.428754 3.371126 2.673101 1.432349 20 O 2.535894 2.842094 3.834719 3.214835 2.340696 21 H 3.224202 3.508448 4.392624 4.032419 2.705555 22 O 4.427135 4.374118 4.969560 5.066202 3.063046 6 7 8 9 10 6 C 0.000000 7 H 1.092151 0.000000 8 H 1.091825 1.755679 0.000000 9 C 1.525969 2.146702 2.137510 0.000000 10 H 2.184237 2.515982 3.066739 1.098831 0.000000 11 C 2.533218 2.731762 2.738789 1.548883 2.136321 12 H 2.749973 2.496824 3.075755 2.154318 2.444207 13 H 2.770682 3.063212 2.526557 2.178075 3.048936 14 H 3.478017 3.731210 3.733452 2.182012 2.456723 15 C 2.539715 2.729928 3.468922 3.146949 2.858133 16 H 2.787005 2.528363 3.736339 3.529036 3.176970 17 H 2.808326 3.089062 3.825775 2.842721 2.249442 18 H 3.480261 3.728888 4.287765 4.124813 3.838965 19 O 2.445724 3.362244 2.804234 2.910554 3.232934 20 O 2.831985 3.856516 2.625376 3.317982 3.999123 21 H 2.735468 3.821291 2.504883 2.807045 3.577818 22 O 2.423692 3.334585 2.671819 1.367206 2.014477 11 12 13 14 15 11 C 0.000000 12 H 1.088735 0.000000 13 H 1.088672 1.774341 0.000000 14 H 1.086970 1.775627 1.775260 0.000000 15 C 4.533037 4.600241 5.116825 5.195233 0.000000 16 H 4.680124 4.489350 5.301866 5.406495 1.089701 17 H 4.238454 4.383074 4.978800 4.699197 1.088931 18 H 5.569541 5.683613 6.110873 6.203089 1.088916 19 O 4.376021 4.920464 4.598559 4.991145 2.305854 20 O 4.505346 5.199397 4.393995 5.140905 3.610895 21 H 3.861297 4.688148 3.722335 4.381959 3.916074 22 O 2.312053 3.248832 2.600318 2.551158 3.788055 16 17 18 19 20 16 H 0.000000 17 H 1.771792 0.000000 18 H 1.768218 1.762060 0.000000 19 O 3.275602 2.550328 2.545142 0.000000 20 O 4.459454 3.891154 3.882046 1.421820 0.000000 21 H 4.745747 3.973477 4.366237 1.855167 0.969200 22 O 4.456719 3.395836 4.561589 2.713381 2.796797 21 22 21 H 0.000000 22 O 2.016513 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 -1.988624 0.262123 1.827431 2 6 0 -2.121156 -0.497278 1.059521 3 1 0 -2.091645 -1.480013 1.531657 4 1 0 -3.099844 -0.360652 0.600945 5 6 0 -1.028164 -0.384843 0.003610 6 6 0 0.349652 -0.595115 0.650720 7 1 0 0.415881 -1.634152 0.980583 8 1 0 0.422686 0.028725 1.543790 9 6 0 1.539834 -0.282698 -0.251745 10 1 0 1.542844 -0.914600 -1.150700 11 6 0 2.876834 -0.559295 0.479667 12 1 0 2.902571 -1.611809 0.756966 13 1 0 2.943849 0.049024 1.380037 14 1 0 3.719637 -0.336335 -0.169544 15 6 0 -1.280455 -1.359353 -1.140603 16 1 0 -1.248302 -2.383316 -0.769236 17 1 0 -0.540104 -1.248877 -1.931454 18 1 0 -2.263742 -1.178889 -1.572250 19 8 0 -1.095198 0.886624 -0.652517 20 8 0 -0.870660 1.933819 0.282650 21 1 0 0.077964 2.080033 0.148176 22 8 0 1.614303 1.029587 -0.628062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3122309 1.2040049 1.0228017 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 515.5432127503 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 = 515.5284335542 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.99D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-r19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.017778896 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.12777728D+03 **** Warning!!: The largest beta MO coefficient is 0.12999009D+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= 7.15D+01 2.16D+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= 8.02D+00 3.31D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.36D-01 9.83D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.20D-03 9.72D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.09D-05 1.17D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.83D-07 6.50D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 6.36D-09 7.03D-06. 42 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 6.59D-11 5.53D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.62D-13 5.49D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.27D-14 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 511 with 69 vectors. Isotropic polarizability for W= 0.000000 90.23 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 -- -19.30668 -19.30328 -19.29096 -10.35704 -10.35200 Alpha occ. eigenvalues -- -10.30692 -10.29299 -10.28197 -10.27286 -1.22558 Alpha occ. eigenvalues -- -1.14875 -1.01208 -0.89988 -0.86405 -0.80403 Alpha occ. eigenvalues -- -0.79682 -0.70001 -0.66212 -0.61221 -0.60139 Alpha occ. eigenvalues -- -0.57126 -0.56166 -0.54750 -0.52635 -0.52385 Alpha occ. eigenvalues -- -0.49592 -0.48645 -0.48121 -0.47147 -0.47049 Alpha occ. eigenvalues -- -0.45850 -0.44384 -0.42689 -0.40629 -0.38216 Alpha occ. eigenvalues -- -0.36485 -0.35069 Alpha virt. eigenvalues -- 0.02565 0.03409 0.03515 0.04207 0.05067 Alpha virt. eigenvalues -- 0.05336 0.05760 0.06097 0.06490 0.07425 Alpha virt. eigenvalues -- 0.07677 0.07923 0.09576 0.10539 0.10702 Alpha virt. eigenvalues -- 0.10824 0.11292 0.11520 0.11861 0.12127 Alpha virt. eigenvalues -- 0.12922 0.13235 0.13576 0.14207 0.14688 Alpha virt. eigenvalues -- 0.14809 0.14935 0.15269 0.15848 0.16531 Alpha virt. eigenvalues -- 0.17013 0.17253 0.17823 0.18541 0.19220 Alpha virt. eigenvalues -- 0.19595 0.19613 0.21022 0.21535 0.22072 Alpha virt. eigenvalues -- 0.22368 0.23159 0.23615 0.23761 0.24289 Alpha virt. eigenvalues -- 0.24468 0.24543 0.25536 0.25583 0.26506 Alpha virt. eigenvalues -- 0.26855 0.27468 0.27869 0.28252 0.28602 Alpha virt. eigenvalues -- 0.29281 0.29862 0.30465 0.31003 0.31264 Alpha virt. eigenvalues -- 0.31704 0.32101 0.32891 0.33657 0.33888 Alpha virt. eigenvalues -- 0.34199 0.34620 0.34991 0.35183 0.35821 Alpha virt. eigenvalues -- 0.36575 0.36719 0.37132 0.37604 0.38051 Alpha virt. eigenvalues -- 0.38569 0.39011 0.39336 0.39650 0.40014 Alpha virt. eigenvalues -- 0.40258 0.40620 0.41123 0.41678 0.42721 Alpha virt. eigenvalues -- 0.42868 0.42980 0.43884 0.44215 0.44478 Alpha virt. eigenvalues -- 0.44910 0.45268 0.45335 0.46459 0.46589 Alpha virt. eigenvalues -- 0.47101 0.47802 0.47990 0.48269 0.49430 Alpha virt. eigenvalues -- 0.49464 0.49822 0.50211 0.50700 0.51070 Alpha virt. eigenvalues -- 0.51310 0.51864 0.52764 0.53064 0.53867 Alpha virt. eigenvalues -- 0.54060 0.54473 0.55057 0.55430 0.56629 Alpha virt. eigenvalues -- 0.56817 0.57324 0.57873 0.58296 0.58725 Alpha virt. eigenvalues -- 0.59707 0.60243 0.60567 0.61310 0.61595 Alpha virt. eigenvalues -- 0.62493 0.62831 0.63258 0.63949 0.64797 Alpha virt. eigenvalues -- 0.65376 0.66217 0.66646 0.66727 0.67879 Alpha virt. eigenvalues -- 0.68656 0.69530 0.69781 0.70761 0.71064 Alpha virt. eigenvalues -- 0.71900 0.72316 0.73498 0.74404 0.75114 Alpha virt. eigenvalues -- 0.75866 0.76161 0.76456 0.77633 0.78242 Alpha virt. eigenvalues -- 0.78731 0.79061 0.79575 0.79939 0.80199 Alpha virt. eigenvalues -- 0.81306 0.81476 0.82381 0.83010 0.83893 Alpha virt. eigenvalues -- 0.84471 0.84535 0.85134 0.86042 0.87281 Alpha virt. eigenvalues -- 0.87683 0.88356 0.88674 0.89253 0.89942 Alpha virt. eigenvalues -- 0.90361 0.91218 0.92096 0.92687 0.93081 Alpha virt. eigenvalues -- 0.93459 0.93849 0.94458 0.94831 0.95858 Alpha virt. eigenvalues -- 0.96152 0.96613 0.97043 0.98192 0.99101 Alpha virt. eigenvalues -- 0.99478 0.99714 1.00251 1.00758 1.01804 Alpha virt. eigenvalues -- 1.02258 1.02888 1.03725 1.04529 1.04808 Alpha virt. eigenvalues -- 1.06378 1.06581 1.07267 1.07914 1.08306 Alpha virt. eigenvalues -- 1.09067 1.09419 1.09605 1.10747 1.11629 Alpha virt. eigenvalues -- 1.11690 1.12597 1.12950 1.13601 1.14220 Alpha virt. eigenvalues -- 1.14905 1.15212 1.16059 1.16655 1.17561 Alpha virt. eigenvalues -- 1.18021 1.18862 1.19117 1.19668 1.20221 Alpha virt. eigenvalues -- 1.21192 1.21691 1.22205 1.23644 1.24207 Alpha virt. eigenvalues -- 1.24539 1.25419 1.26220 1.27294 1.28556 Alpha virt. eigenvalues -- 1.29059 1.30099 1.30785 1.31471 1.32055 Alpha virt. eigenvalues -- 1.32652 1.33590 1.34216 1.34985 1.35088 Alpha virt. eigenvalues -- 1.35895 1.36255 1.36963 1.38597 1.39131 Alpha virt. eigenvalues -- 1.39540 1.40340 1.41083 1.41895 1.42821 Alpha virt. eigenvalues -- 1.43152 1.43905 1.44244 1.45475 1.46443 Alpha virt. eigenvalues -- 1.47509 1.48207 1.48592 1.48789 1.49549 Alpha virt. eigenvalues -- 1.51198 1.51515 1.52209 1.53483 1.53795 Alpha virt. eigenvalues -- 1.54657 1.54957 1.55300 1.56223 1.56764 Alpha virt. eigenvalues -- 1.57272 1.57499 1.58472 1.59027 1.59407 Alpha virt. eigenvalues -- 1.60094 1.61111 1.61377 1.61900 1.62392 Alpha virt. eigenvalues -- 1.63022 1.64049 1.64476 1.65306 1.66198 Alpha virt. eigenvalues -- 1.66816 1.67092 1.67348 1.67671 1.69378 Alpha virt. eigenvalues -- 1.69977 1.70133 1.70923 1.71946 1.72169 Alpha virt. eigenvalues -- 1.73482 1.75069 1.76321 1.76706 1.77803 Alpha virt. eigenvalues -- 1.78351 1.79191 1.79684 1.80409 1.80907 Alpha virt. eigenvalues -- 1.81444 1.81859 1.82028 1.83210 1.84374 Alpha virt. eigenvalues -- 1.85640 1.86229 1.87263 1.88125 1.88320 Alpha virt. eigenvalues -- 1.89919 1.90200 1.92177 1.93406 1.94172 Alpha virt. eigenvalues -- 1.94648 1.95540 1.96239 1.97519 1.98240 Alpha virt. eigenvalues -- 1.99068 1.99859 2.01132 2.02054 2.02772 Alpha virt. eigenvalues -- 2.03152 2.04030 2.04340 2.04944 2.05797 Alpha virt. eigenvalues -- 2.07677 2.07928 2.09456 2.10493 2.11174 Alpha virt. eigenvalues -- 2.11900 2.12277 2.13110 2.14386 2.15585 Alpha virt. eigenvalues -- 2.16668 2.17700 2.18772 2.20104 2.21308 Alpha virt. eigenvalues -- 2.21946 2.22733 2.24490 2.25484 2.25963 Alpha virt. eigenvalues -- 2.26973 2.27475 2.28996 2.31451 2.32375 Alpha virt. eigenvalues -- 2.33364 2.33945 2.35765 2.36964 2.37547 Alpha virt. eigenvalues -- 2.38919 2.40417 2.41507 2.42649 2.43751 Alpha virt. eigenvalues -- 2.44556 2.46145 2.47967 2.48656 2.49475 Alpha virt. eigenvalues -- 2.50861 2.54108 2.54798 2.56100 2.56913 Alpha virt. eigenvalues -- 2.58235 2.62427 2.63744 2.64346 2.65874 Alpha virt. eigenvalues -- 2.66598 2.69388 2.70831 2.72570 2.74862 Alpha virt. eigenvalues -- 2.76626 2.77205 2.78551 2.80207 2.82177 Alpha virt. eigenvalues -- 2.83365 2.85680 2.88664 2.89902 2.90814 Alpha virt. eigenvalues -- 2.92588 2.94311 2.95991 2.97559 3.00272 Alpha virt. eigenvalues -- 3.01137 3.05548 3.05861 3.09271 3.11041 Alpha virt. eigenvalues -- 3.11606 3.15172 3.17575 3.19061 3.20991 Alpha virt. eigenvalues -- 3.22936 3.24743 3.25206 3.27463 3.28514 Alpha virt. eigenvalues -- 3.29223 3.31860 3.33939 3.34870 3.36363 Alpha virt. eigenvalues -- 3.37523 3.39652 3.40619 3.41146 3.42380 Alpha virt. eigenvalues -- 3.42658 3.43866 3.44947 3.47021 3.48212 Alpha virt. eigenvalues -- 3.49268 3.51142 3.51582 3.52031 3.53942 Alpha virt. eigenvalues -- 3.54568 3.54953 3.56633 3.56916 3.58962 Alpha virt. eigenvalues -- 3.59956 3.60439 3.60901 3.61716 3.63347 Alpha virt. eigenvalues -- 3.64818 3.65572 3.66792 3.68493 3.69626 Alpha virt. eigenvalues -- 3.70453 3.71149 3.73068 3.74349 3.74766 Alpha virt. eigenvalues -- 3.75686 3.77315 3.78102 3.79579 3.81733 Alpha virt. eigenvalues -- 3.82439 3.83943 3.84354 3.85631 3.86400 Alpha virt. eigenvalues -- 3.86692 3.87252 3.88419 3.90749 3.90911 Alpha virt. eigenvalues -- 3.93159 3.93704 3.95356 3.95677 3.96951 Alpha virt. eigenvalues -- 3.98112 3.99247 4.01363 4.01435 4.01935 Alpha virt. eigenvalues -- 4.03780 4.04022 4.04964 4.05666 4.07378 Alpha virt. eigenvalues -- 4.08394 4.10012 4.11033 4.12501 4.13333 Alpha virt. eigenvalues -- 4.15329 4.16499 4.17004 4.18656 4.19661 Alpha virt. eigenvalues -- 4.20189 4.21236 4.22681 4.23624 4.24888 Alpha virt. eigenvalues -- 4.25862 4.27718 4.29510 4.31224 4.34116 Alpha virt. eigenvalues -- 4.35594 4.36608 4.37299 4.40068 4.41130 Alpha virt. eigenvalues -- 4.42930 4.43672 4.44550 4.47544 4.48036 Alpha virt. eigenvalues -- 4.49365 4.50189 4.51747 4.53087 4.53998 Alpha virt. eigenvalues -- 4.55480 4.57115 4.58632 4.59287 4.59930 Alpha virt. eigenvalues -- 4.60706 4.62500 4.63437 4.64551 4.65599 Alpha virt. eigenvalues -- 4.66915 4.69906 4.71182 4.72819 4.74236 Alpha virt. eigenvalues -- 4.75025 4.76113 4.78653 4.79714 4.80739 Alpha virt. eigenvalues -- 4.81083 4.82189 4.82611 4.84582 4.86623 Alpha virt. eigenvalues -- 4.88883 4.91030 4.92621 4.93852 4.95618 Alpha virt. eigenvalues -- 4.97817 4.99245 5.00452 5.01751 5.03591 Alpha virt. eigenvalues -- 5.05544 5.05961 5.07803 5.08043 5.10277 Alpha virt. eigenvalues -- 5.10410 5.12070 5.13563 5.14114 5.14583 Alpha virt. eigenvalues -- 5.17109 5.17633 5.19923 5.21209 5.21928 Alpha virt. eigenvalues -- 5.23098 5.24731 5.26527 5.27232 5.28937 Alpha virt. eigenvalues -- 5.29658 5.30612 5.33754 5.35130 5.35467 Alpha virt. eigenvalues -- 5.35985 5.39434 5.40737 5.41299 5.44306 Alpha virt. eigenvalues -- 5.45907 5.48967 5.49826 5.52857 5.55359 Alpha virt. eigenvalues -- 5.56854 5.56943 5.60041 5.61059 5.62517 Alpha virt. eigenvalues -- 5.66239 5.67012 5.68510 5.71992 5.78586 Alpha virt. eigenvalues -- 5.84339 5.85111 5.85962 5.87832 5.88722 Alpha virt. eigenvalues -- 5.89459 5.92446 5.93897 5.97141 5.98828 Alpha virt. eigenvalues -- 6.01205 6.05754 6.06547 6.09591 6.10309 Alpha virt. eigenvalues -- 6.14409 6.24113 6.33512 6.37683 6.39607 Alpha virt. eigenvalues -- 6.42278 6.48271 6.51684 6.51831 6.52771 Alpha virt. eigenvalues -- 6.57926 6.59259 6.61165 6.64290 6.66626 Alpha virt. eigenvalues -- 6.66793 6.69986 6.72761 6.73955 6.77863 Alpha virt. eigenvalues -- 6.79955 6.80673 6.84346 6.85670 6.91888 Alpha virt. eigenvalues -- 6.99803 7.01028 7.04808 7.05879 7.07577 Alpha virt. eigenvalues -- 7.09185 7.11260 7.13173 7.17730 7.21203 Alpha virt. eigenvalues -- 7.28143 7.37375 7.45282 7.49238 7.50350 Alpha virt. eigenvalues -- 7.53885 7.55207 7.74927 7.78914 7.88940 Alpha virt. eigenvalues -- 8.30919 8.47058 14.95224 15.76258 16.01745 Alpha virt. eigenvalues -- 17.52887 17.62380 17.84948 18.04806 18.35279 Alpha virt. eigenvalues -- 19.55203 Beta occ. eigenvalues -- -19.30266 -19.29104 -19.28703 -10.35746 -10.35200 Beta occ. eigenvalues -- -10.30484 -10.29286 -10.28196 -10.27280 -1.22467 Beta occ. eigenvalues -- -1.09676 -1.01155 -0.89406 -0.85486 -0.80152 Beta occ. eigenvalues -- -0.79624 -0.69216 -0.65941 -0.61031 -0.58906 Beta occ. eigenvalues -- -0.56638 -0.55220 -0.53594 -0.52469 -0.50065 Beta occ. eigenvalues -- -0.49114 -0.47961 -0.47586 -0.47014 -0.46494 Beta occ. eigenvalues -- -0.45616 -0.43841 -0.41677 -0.37246 -0.35652 Beta occ. eigenvalues -- -0.35196 Beta virt. eigenvalues -- -0.07334 0.02684 0.03471 0.03540 0.04237 Beta virt. eigenvalues -- 0.05097 0.05377 0.05818 0.06113 0.06502 Beta virt. eigenvalues -- 0.07463 0.07711 0.07953 0.09615 0.10614 Beta virt. eigenvalues -- 0.10797 0.10842 0.11332 0.11542 0.11939 Beta virt. eigenvalues -- 0.12169 0.12958 0.13296 0.13624 0.14268 Beta virt. eigenvalues -- 0.14730 0.14843 0.14987 0.15328 0.15875 Beta virt. eigenvalues -- 0.16555 0.17081 0.17304 0.17877 0.18586 Beta virt. eigenvalues -- 0.19268 0.19608 0.19661 0.21118 0.21589 Beta virt. eigenvalues -- 0.22114 0.22396 0.23278 0.23778 0.23809 Beta virt. eigenvalues -- 0.24481 0.24565 0.24600 0.25566 0.25648 Beta virt. eigenvalues -- 0.26555 0.27056 0.27512 0.27919 0.28287 Beta virt. eigenvalues -- 0.28727 0.29313 0.29952 0.30518 0.31163 Beta virt. eigenvalues -- 0.31302 0.31797 0.32127 0.32976 0.33688 Beta virt. eigenvalues -- 0.34007 0.34279 0.34648 0.35042 0.35227 Beta virt. eigenvalues -- 0.35921 0.36620 0.36891 0.37225 0.37615 Beta virt. eigenvalues -- 0.38128 0.38613 0.39080 0.39388 0.39890 Beta virt. eigenvalues -- 0.40096 0.40344 0.40674 0.41224 0.41739 Beta virt. eigenvalues -- 0.42872 0.42950 0.43033 0.44008 0.44359 Beta virt. eigenvalues -- 0.44495 0.44948 0.45336 0.45359 0.46480 Beta virt. eigenvalues -- 0.46681 0.47240 0.47845 0.48086 0.48308 Beta virt. eigenvalues -- 0.49465 0.49474 0.49884 0.50235 0.50748 Beta virt. eigenvalues -- 0.51137 0.51412 0.51927 0.52811 0.53123 Beta virt. eigenvalues -- 0.53951 0.54101 0.54521 0.55077 0.55482 Beta virt. eigenvalues -- 0.56701 0.56859 0.57456 0.57888 0.58316 Beta virt. eigenvalues -- 0.58877 0.59801 0.60332 0.60691 0.61319 Beta virt. eigenvalues -- 0.61637 0.62539 0.62921 0.63440 0.64011 Beta virt. eigenvalues -- 0.64885 0.65448 0.66287 0.66784 0.66858 Beta virt. eigenvalues -- 0.67973 0.68870 0.69627 0.69896 0.70831 Beta virt. eigenvalues -- 0.71187 0.72026 0.72359 0.73646 0.74499 Beta virt. eigenvalues -- 0.75202 0.75952 0.76233 0.76516 0.77674 Beta virt. eigenvalues -- 0.78286 0.78763 0.79121 0.79659 0.79973 Beta virt. eigenvalues -- 0.80242 0.81383 0.81536 0.82414 0.83052 Beta virt. eigenvalues -- 0.83908 0.84494 0.84595 0.85220 0.86069 Beta virt. eigenvalues -- 0.87375 0.87708 0.88399 0.88700 0.89342 Beta virt. eigenvalues -- 0.89970 0.90382 0.91300 0.92151 0.92739 Beta virt. eigenvalues -- 0.93123 0.93485 0.93958 0.94517 0.94937 Beta virt. eigenvalues -- 0.95948 0.96292 0.96653 0.97213 0.98264 Beta virt. eigenvalues -- 0.99119 0.99533 0.99752 1.00374 1.00864 Beta virt. eigenvalues -- 1.02028 1.02290 1.02947 1.03776 1.04646 Beta virt. eigenvalues -- 1.04855 1.06399 1.06703 1.07309 1.07931 Beta virt. eigenvalues -- 1.08337 1.09104 1.09471 1.09719 1.10769 Beta virt. eigenvalues -- 1.11656 1.11763 1.12694 1.13025 1.13711 Beta virt. eigenvalues -- 1.14251 1.14957 1.15241 1.16143 1.16697 Beta virt. eigenvalues -- 1.17708 1.18106 1.18896 1.19197 1.19699 Beta virt. eigenvalues -- 1.20280 1.21221 1.21822 1.22311 1.23720 Beta virt. eigenvalues -- 1.24311 1.24568 1.25567 1.26241 1.27390 Beta virt. eigenvalues -- 1.28597 1.29113 1.30223 1.30878 1.31508 Beta virt. eigenvalues -- 1.32120 1.32709 1.33668 1.34294 1.35049 Beta virt. eigenvalues -- 1.35159 1.36128 1.36435 1.37185 1.38651 Beta virt. eigenvalues -- 1.39231 1.39594 1.40430 1.41200 1.41960 Beta virt. eigenvalues -- 1.42868 1.43243 1.43979 1.44463 1.45558 Beta virt. eigenvalues -- 1.46554 1.47633 1.48242 1.48640 1.48888 Beta virt. eigenvalues -- 1.49735 1.51254 1.51588 1.52300 1.53763 Beta virt. eigenvalues -- 1.53908 1.54727 1.55017 1.55373 1.56280 Beta virt. eigenvalues -- 1.56792 1.57306 1.57565 1.58524 1.59053 Beta virt. eigenvalues -- 1.59526 1.60180 1.61190 1.61414 1.61955 Beta virt. eigenvalues -- 1.62436 1.63080 1.64092 1.64503 1.65361 Beta virt. eigenvalues -- 1.66257 1.66923 1.67239 1.67435 1.67719 Beta virt. eigenvalues -- 1.69436 1.70035 1.70169 1.70974 1.72004 Beta virt. eigenvalues -- 1.72249 1.73574 1.75315 1.76387 1.76727 Beta virt. eigenvalues -- 1.77912 1.78458 1.79273 1.79782 1.80537 Beta virt. eigenvalues -- 1.81057 1.81520 1.82076 1.82103 1.83293 Beta virt. eigenvalues -- 1.84444 1.85752 1.86293 1.87363 1.88278 Beta virt. eigenvalues -- 1.88415 1.89989 1.90372 1.92186 1.93542 Beta virt. eigenvalues -- 1.94239 1.94825 1.95603 1.96454 1.97627 Beta virt. eigenvalues -- 1.98396 1.99159 1.99907 2.01172 2.02175 Beta virt. eigenvalues -- 2.02962 2.03282 2.04159 2.04475 2.05150 Beta virt. eigenvalues -- 2.06110 2.07814 2.08077 2.09571 2.10653 Beta virt. eigenvalues -- 2.11270 2.12040 2.12445 2.13255 2.14483 Beta virt. eigenvalues -- 2.15750 2.16707 2.18035 2.19094 2.20239 Beta virt. eigenvalues -- 2.21531 2.22036 2.22835 2.24593 2.25519 Beta virt. eigenvalues -- 2.26290 2.27161 2.27605 2.29101 2.31782 Beta virt. eigenvalues -- 2.32604 2.33582 2.34161 2.35913 2.37071 Beta virt. eigenvalues -- 2.37747 2.39189 2.40559 2.41664 2.42876 Beta virt. eigenvalues -- 2.44072 2.44812 2.46775 2.48293 2.49027 Beta virt. eigenvalues -- 2.50214 2.50995 2.54325 2.54969 2.56723 Beta virt. eigenvalues -- 2.57278 2.58971 2.62754 2.63927 2.64780 Beta virt. eigenvalues -- 2.66437 2.66892 2.69801 2.71109 2.73112 Beta virt. eigenvalues -- 2.75029 2.77017 2.77604 2.78750 2.80551 Beta virt. eigenvalues -- 2.82495 2.83551 2.86275 2.89194 2.90408 Beta virt. eigenvalues -- 2.91348 2.93400 2.94574 2.96796 2.97974 Beta virt. eigenvalues -- 3.00421 3.01389 3.05677 3.05979 3.09455 Beta virt. eigenvalues -- 3.11489 3.11861 3.15336 3.17724 3.19166 Beta virt. eigenvalues -- 3.21068 3.23059 3.24830 3.25426 3.27595 Beta virt. eigenvalues -- 3.28669 3.29294 3.31931 3.34079 3.34994 Beta virt. eigenvalues -- 3.36541 3.37647 3.39797 3.40740 3.41215 Beta virt. eigenvalues -- 3.42555 3.42843 3.43948 3.45090 3.47131 Beta virt. eigenvalues -- 3.48350 3.49369 3.51260 3.51699 3.52182 Beta virt. eigenvalues -- 3.54053 3.54624 3.55055 3.56726 3.57175 Beta virt. eigenvalues -- 3.59035 3.60024 3.60517 3.60989 3.61750 Beta virt. eigenvalues -- 3.63429 3.64919 3.65762 3.66863 3.68641 Beta virt. eigenvalues -- 3.69939 3.70578 3.71211 3.73192 3.74444 Beta virt. eigenvalues -- 3.74860 3.75756 3.77424 3.78147 3.79634 Beta virt. eigenvalues -- 3.81934 3.82538 3.83998 3.84457 3.85865 Beta virt. eigenvalues -- 3.86503 3.86796 3.87389 3.88505 3.90856 Beta virt. eigenvalues -- 3.91084 3.93242 3.93776 3.95507 3.95746 Beta virt. eigenvalues -- 3.97034 3.98282 3.99327 4.01436 4.01629 Beta virt. eigenvalues -- 4.02012 4.03904 4.04322 4.05070 4.05771 Beta virt. eigenvalues -- 4.07522 4.08464 4.10187 4.11186 4.12569 Beta virt. eigenvalues -- 4.13477 4.15557 4.16696 4.17093 4.18857 Beta virt. eigenvalues -- 4.20007 4.20307 4.21385 4.22789 4.23772 Beta virt. eigenvalues -- 4.24963 4.26162 4.28274 4.29678 4.31337 Beta virt. eigenvalues -- 4.34502 4.35712 4.36755 4.37425 4.40313 Beta virt. eigenvalues -- 4.41216 4.43024 4.43797 4.44669 4.47717 Beta virt. eigenvalues -- 4.48210 4.49450 4.50402 4.51926 4.53133 Beta virt. eigenvalues -- 4.54085 4.55600 4.57318 4.58695 4.59344 Beta virt. eigenvalues -- 4.60017 4.60796 4.62805 4.63505 4.64700 Beta virt. eigenvalues -- 4.65660 4.67099 4.69965 4.71309 4.73007 Beta virt. eigenvalues -- 4.74337 4.75072 4.76387 4.78815 4.79789 Beta virt. eigenvalues -- 4.81086 4.81389 4.82330 4.82682 4.85103 Beta virt. eigenvalues -- 4.87066 4.88970 4.91121 4.92904 4.93996 Beta virt. eigenvalues -- 4.96393 4.97956 4.99597 5.01183 5.01874 Beta virt. eigenvalues -- 5.03705 5.05618 5.06583 5.08128 5.08331 Beta virt. eigenvalues -- 5.10329 5.10538 5.12337 5.13705 5.14386 Beta virt. eigenvalues -- 5.14857 5.17193 5.17725 5.19974 5.21259 Beta virt. eigenvalues -- 5.22112 5.23315 5.25235 5.26613 5.27366 Beta virt. eigenvalues -- 5.29123 5.29861 5.30787 5.33854 5.35361 Beta virt. eigenvalues -- 5.35639 5.36115 5.39499 5.40922 5.41441 Beta virt. eigenvalues -- 5.44548 5.45954 5.49077 5.49867 5.53068 Beta virt. eigenvalues -- 5.55571 5.56905 5.57148 5.60110 5.61108 Beta virt. eigenvalues -- 5.62786 5.66466 5.67199 5.68576 5.72155 Beta virt. eigenvalues -- 5.78759 5.84502 5.85340 5.86053 5.87983 Beta virt. eigenvalues -- 5.88854 5.89656 5.92502 5.94106 5.97203 Beta virt. eigenvalues -- 5.98906 6.01563 6.05930 6.08164 6.09739 Beta virt. eigenvalues -- 6.10743 6.14590 6.24281 6.33830 6.39089 Beta virt. eigenvalues -- 6.39987 6.43445 6.49855 6.52301 6.53221 Beta virt. eigenvalues -- 6.54577 6.58738 6.60721 6.61775 6.64865 Beta virt. eigenvalues -- 6.68043 6.68128 6.71066 6.74410 6.75985 Beta virt. eigenvalues -- 6.78705 6.80996 6.82802 6.85108 6.87398 Beta virt. eigenvalues -- 6.92854 7.00077 7.01729 7.05509 7.07804 Beta virt. eigenvalues -- 7.09307 7.11663 7.15346 7.15821 7.18237 Beta virt. eigenvalues -- 7.22851 7.28429 7.37676 7.48059 7.50699 Beta virt. eigenvalues -- 7.52524 7.56415 7.58287 7.75107 7.78963 Beta virt. eigenvalues -- 7.89025 8.30941 8.47102 14.98346 15.76366 Beta virt. eigenvalues -- 16.01800 17.53075 17.62412 17.85017 18.04824 Beta virt. eigenvalues -- 18.35342 19.55221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385364 0.471867 -0.001756 -0.000772 -0.094709 -0.025281 2 C 0.471867 6.904812 0.410207 0.405103 -0.622521 0.065794 3 H -0.001756 0.410207 0.408774 -0.020235 0.034531 -0.040027 4 H -0.000772 0.405103 -0.020235 0.419384 -0.019799 -0.010755 5 C -0.094709 -0.622521 0.034531 -0.019799 6.932427 -0.413711 6 C -0.025281 0.065794 -0.040027 -0.010755 -0.413711 6.602029 7 H 0.002802 -0.049271 -0.026950 -0.008138 -0.150028 0.178667 8 H -0.023430 -0.043318 0.000925 0.000743 -0.100803 0.348326 9 C -0.005656 -0.029380 0.008487 -0.004569 -0.044029 -0.047637 10 H -0.000465 0.005254 0.003440 -0.001362 0.091688 -0.142286 11 C 0.001098 -0.014515 -0.001902 0.001165 -0.032118 0.159715 12 H -0.000194 -0.000921 -0.000221 0.000314 -0.006296 0.012572 13 H 0.000268 -0.002593 -0.000318 -0.000004 0.016808 0.002752 14 H 0.000179 0.001245 -0.000015 -0.000002 -0.008406 -0.000240 15 C 0.010372 -0.021142 -0.017858 0.002778 -0.813007 -0.121716 16 H -0.000004 -0.002710 -0.000753 0.004138 -0.060460 -0.004083 17 H 0.000664 0.012275 0.000869 0.000736 -0.117519 -0.046473 18 H -0.003306 -0.037963 -0.004862 -0.014878 -0.095848 0.032967 19 O 0.012257 0.016144 -0.012105 -0.011547 -0.559742 0.133186 20 O 0.002167 0.009664 0.002208 0.006208 -0.015572 -0.137605 21 H -0.000183 0.001554 -0.001886 0.000626 0.010332 0.006082 22 O 0.000471 0.005216 -0.000228 0.001455 0.014385 0.070944 7 8 9 10 11 12 1 H 0.002802 -0.023430 -0.005656 -0.000465 0.001098 -0.000194 2 C -0.049271 -0.043318 -0.029380 0.005254 -0.014515 -0.000921 3 H -0.026950 0.000925 0.008487 0.003440 -0.001902 -0.000221 4 H -0.008138 0.000743 -0.004569 -0.001362 0.001165 0.000314 5 C -0.150028 -0.100803 -0.044029 0.091688 -0.032118 -0.006296 6 C 0.178667 0.348326 -0.047637 -0.142286 0.159715 0.012572 7 H 0.639740 -0.049152 0.031081 -0.029225 -0.037396 -0.005723 8 H -0.049152 0.611268 -0.028798 0.036121 -0.057646 -0.003340 9 C 0.031081 -0.028798 5.945586 0.453536 -0.429829 -0.011861 10 H -0.029225 0.036121 0.453536 0.615169 -0.196006 -0.013019 11 C -0.037396 -0.057646 -0.429829 -0.196006 6.400606 0.406256 12 H -0.005723 -0.003340 -0.011861 -0.013019 0.406256 0.349395 13 H -0.003425 -0.024628 -0.063450 -0.009795 0.435407 0.007904 14 H 0.003423 -0.005741 -0.020410 -0.030814 0.425889 -0.009912 15 C 0.028743 0.030509 -0.063055 -0.022700 0.005209 0.002714 16 H -0.020164 0.007310 -0.012996 -0.000975 0.003182 0.000661 17 H -0.004564 0.002264 -0.016378 -0.011369 0.002355 0.001087 18 H 0.012539 0.001770 0.006856 -0.000858 -0.001085 -0.000275 19 O 0.005035 0.008298 0.076890 -0.005729 0.002638 -0.000036 20 O 0.004421 -0.002153 0.010310 -0.000199 0.003211 0.000991 21 H 0.008230 0.016598 -0.026713 -0.004453 -0.004323 0.000493 22 O -0.015342 -0.014805 -0.440416 0.009146 0.073764 -0.006008 13 14 15 16 17 18 1 H 0.000268 0.000179 0.010372 -0.000004 0.000664 -0.003306 2 C -0.002593 0.001245 -0.021142 -0.002710 0.012275 -0.037963 3 H -0.000318 -0.000015 -0.017858 -0.000753 0.000869 -0.004862 4 H -0.000004 -0.000002 0.002778 0.004138 0.000736 -0.014878 5 C 0.016808 -0.008406 -0.813007 -0.060460 -0.117519 -0.095848 6 C 0.002752 -0.000240 -0.121716 -0.004083 -0.046473 0.032967 7 H -0.003425 0.003423 0.028743 -0.020164 -0.004564 0.012539 8 H -0.024628 -0.005741 0.030509 0.007310 0.002264 0.001770 9 C -0.063450 -0.020410 -0.063055 -0.012996 -0.016378 0.006856 10 H -0.009795 -0.030814 -0.022700 -0.000975 -0.011369 -0.000858 11 C 0.435407 0.425889 0.005209 0.003182 0.002355 -0.001085 12 H 0.007904 -0.009912 0.002714 0.000661 0.001087 -0.000275 13 H 0.382583 -0.009143 -0.001482 -0.000197 -0.000498 0.000001 14 H -0.009143 0.390725 -0.000377 -0.000199 0.000106 -0.000062 15 C -0.001482 -0.000377 6.858890 0.438062 0.423505 0.454895 16 H -0.000197 -0.000199 0.438062 0.401415 -0.021865 -0.004875 17 H -0.000498 0.000106 0.423505 -0.021865 0.454242 -0.006745 18 H 0.000001 -0.000062 0.454895 -0.004875 -0.006745 0.393061 19 O -0.000206 0.000917 0.101513 -0.002567 0.041721 0.020195 20 O -0.000332 -0.000391 0.014468 0.002965 -0.003400 -0.005543 21 H -0.002310 -0.000164 0.009851 -0.000114 0.001494 0.000064 22 O 0.030154 0.007303 0.000913 0.002224 -0.006046 -0.001277 19 20 21 22 1 H 0.012257 0.002167 -0.000183 0.000471 2 C 0.016144 0.009664 0.001554 0.005216 3 H -0.012105 0.002208 -0.001886 -0.000228 4 H -0.011547 0.006208 0.000626 0.001455 5 C -0.559742 -0.015572 0.010332 0.014385 6 C 0.133186 -0.137605 0.006082 0.070944 7 H 0.005035 0.004421 0.008230 -0.015342 8 H 0.008298 -0.002153 0.016598 -0.014805 9 C 0.076890 0.010310 -0.026713 -0.440416 10 H -0.005729 -0.000199 -0.004453 0.009146 11 C 0.002638 0.003211 -0.004323 0.073764 12 H -0.000036 0.000991 0.000493 -0.006008 13 H -0.000206 -0.000332 -0.002310 0.030154 14 H 0.000917 -0.000391 -0.000164 0.007303 15 C 0.101513 0.014468 0.009851 0.000913 16 H -0.002567 0.002965 -0.000114 0.002224 17 H 0.041721 -0.003400 0.001494 -0.006046 18 H 0.020195 -0.005543 0.000064 -0.001277 19 O 8.991756 -0.212099 0.017436 -0.023401 20 O -0.212099 8.607720 0.179985 -0.003921 21 H 0.017436 0.179985 0.535107 0.017428 22 O -0.023401 -0.003921 0.017428 9.042687 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002076 -0.003562 -0.000462 -0.001173 0.003466 0.001362 2 C -0.003562 0.012789 0.001117 0.000905 -0.007603 -0.002919 3 H -0.000462 0.001117 0.001574 -0.000619 -0.001972 -0.000317 4 H -0.001173 0.000905 -0.000619 0.001102 -0.000425 -0.000896 5 C 0.003466 -0.007603 -0.001972 -0.000425 0.027214 -0.007761 6 C 0.001362 -0.002919 -0.000317 -0.000896 -0.007761 0.048660 7 H 0.001513 -0.005372 -0.001146 -0.000812 0.009806 -0.000064 8 H -0.003108 0.008574 0.001791 0.001088 -0.015278 -0.029600 9 C 0.000965 -0.003182 0.000581 -0.000596 0.010292 -0.037854 10 H -0.000141 0.002318 0.000228 0.000254 -0.000384 -0.008785 11 C 0.000238 -0.002338 -0.000496 -0.000128 -0.003630 0.034837 12 H -0.000071 0.000410 0.000077 0.000036 0.001219 -0.004880 13 H 0.000091 -0.000500 -0.000103 -0.000033 -0.000312 0.011420 14 H 0.000024 -0.000292 -0.000051 -0.000019 -0.001179 0.005748 15 C -0.000555 0.001893 0.000021 0.000920 -0.003747 -0.000148 16 H -0.000070 -0.000644 -0.000196 0.000131 -0.002505 0.000540 17 H -0.000086 0.001236 0.000201 0.000037 -0.000103 -0.002552 18 H 0.000223 -0.001385 -0.000111 -0.000369 0.001329 0.002084 19 O -0.000459 0.001153 0.000017 0.000507 -0.008932 0.001987 20 O -0.000285 0.000176 -0.000038 0.000135 -0.001101 -0.000041 21 H -0.000083 0.000700 0.000044 0.000060 0.001087 -0.003838 22 O -0.000359 0.001094 -0.000021 0.000125 0.000566 0.030276 7 8 9 10 11 12 1 H 0.001513 -0.003108 0.000965 -0.000141 0.000238 -0.000071 2 C -0.005372 0.008574 -0.003182 0.002318 -0.002338 0.000410 3 H -0.001146 0.001791 0.000581 0.000228 -0.000496 0.000077 4 H -0.000812 0.001088 -0.000596 0.000254 -0.000128 0.000036 5 C 0.009806 -0.015278 0.010292 -0.000384 -0.003630 0.001219 6 C -0.000064 -0.029600 -0.037854 -0.008785 0.034837 -0.004880 7 H 0.020236 -0.027589 0.006889 -0.009503 0.011709 -0.003437 8 H -0.027589 0.070138 0.002499 0.013748 -0.022118 0.004184 9 C 0.006889 0.002499 0.243563 0.021441 -0.108546 0.017570 10 H -0.009503 0.013748 0.021441 0.032630 -0.024200 0.008511 11 C 0.011709 -0.022118 -0.108546 -0.024200 0.176298 -0.011963 12 H -0.003437 0.004184 0.017570 0.008511 -0.011963 0.004689 13 H 0.003303 -0.009053 -0.037944 -0.006778 0.024562 -0.002376 14 H 0.001643 -0.002887 -0.021188 -0.009263 0.017368 -0.003613 15 C -0.005918 0.006133 -0.005316 0.002722 -0.002064 0.000568 16 H -0.000429 0.000612 -0.000801 0.000706 -0.000027 -0.000011 17 H -0.001302 0.001013 -0.002914 0.002893 -0.001261 0.000178 18 H 0.000881 -0.000568 0.001163 -0.000665 0.000251 -0.000042 19 O 0.000855 -0.002171 0.007065 -0.003834 0.002114 -0.000266 20 O -0.000372 0.001393 -0.001127 0.000244 -0.000257 0.000058 21 H -0.000809 0.003390 -0.000304 0.002065 -0.002311 0.000191 22 O -0.000783 -0.002042 -0.238576 -0.002395 0.049076 -0.006520 13 14 15 16 17 18 1 H 0.000091 0.000024 -0.000555 -0.000070 -0.000086 0.000223 2 C -0.000500 -0.000292 0.001893 -0.000644 0.001236 -0.001385 3 H -0.000103 -0.000051 0.000021 -0.000196 0.000201 -0.000111 4 H -0.000033 -0.000019 0.000920 0.000131 0.000037 -0.000369 5 C -0.000312 -0.001179 -0.003747 -0.002505 -0.000103 0.001329 6 C 0.011420 0.005748 -0.000148 0.000540 -0.002552 0.002084 7 H 0.003303 0.001643 -0.005918 -0.000429 -0.001302 0.000881 8 H -0.009053 -0.002887 0.006133 0.000612 0.001013 -0.000568 9 C -0.037944 -0.021188 -0.005316 -0.000801 -0.002914 0.001163 10 H -0.006778 -0.009263 0.002722 0.000706 0.002893 -0.000665 11 C 0.024562 0.017368 -0.002064 -0.000027 -0.001261 0.000251 12 H -0.002376 -0.003613 0.000568 -0.000011 0.000178 -0.000042 13 H 0.008830 0.004853 -0.000583 -0.000022 -0.000099 0.000014 14 H 0.004853 0.001223 -0.000365 0.000005 -0.000159 0.000015 15 C -0.000583 -0.000365 0.007059 0.002210 0.000257 -0.003852 16 H -0.000022 0.000005 0.002210 0.000720 -0.001076 -0.000021 17 H -0.000099 -0.000159 0.000257 -0.001076 0.002907 -0.001254 18 H 0.000014 0.000015 -0.003852 -0.000021 -0.001254 0.003306 19 O 0.000293 0.000342 -0.001296 0.000233 0.000314 -0.000366 20 O -0.000134 -0.000050 0.000276 0.000047 -0.000100 0.000031 21 H -0.000424 -0.000293 0.000436 0.000002 0.000098 -0.000090 22 O 0.015043 0.009539 0.001391 0.000282 0.000492 -0.000809 19 20 21 22 1 H -0.000459 -0.000285 -0.000083 -0.000359 2 C 0.001153 0.000176 0.000700 0.001094 3 H 0.000017 -0.000038 0.000044 -0.000021 4 H 0.000507 0.000135 0.000060 0.000125 5 C -0.008932 -0.001101 0.001087 0.000566 6 C 0.001987 -0.000041 -0.003838 0.030276 7 H 0.000855 -0.000372 -0.000809 -0.000783 8 H -0.002171 0.001393 0.003390 -0.002042 9 C 0.007065 -0.001127 -0.000304 -0.238576 10 H -0.003834 0.000244 0.002065 -0.002395 11 C 0.002114 -0.000257 -0.002311 0.049076 12 H -0.000266 0.000058 0.000191 -0.006520 13 H 0.000293 -0.000134 -0.000424 0.015043 14 H 0.000342 -0.000050 -0.000293 0.009539 15 C -0.001296 0.000276 0.000436 0.001391 16 H 0.000233 0.000047 0.000002 0.000282 17 H 0.000314 -0.000100 0.000098 0.000492 18 H -0.000366 0.000031 -0.000090 -0.000809 19 O 0.032934 0.000531 -0.001566 -0.012828 20 O 0.000531 -0.002666 -0.000715 0.001171 21 H -0.001566 -0.000715 0.002910 0.001096 22 O -0.012828 0.001171 0.001096 1.070733 Mulliken charges and spin densities: 1 2 1 H 0.268246 -0.000458 2 C -1.484802 0.004568 3 H 0.259673 0.000118 4 H 0.249412 0.000232 5 C 2.054396 0.000045 6 C -0.623219 0.037260 7 H 0.484696 -0.000697 8 H 0.289682 0.000146 9 C 0.712430 -0.146321 10 H 0.254901 0.021815 11 C -1.145677 0.137115 12 H 0.275419 0.004512 13 H 0.242503 0.010048 14 H 0.256089 0.001400 15 C -1.321084 0.000043 16 H 0.272004 -0.000315 17 H 0.293539 -0.001280 18 H 0.255229 -0.000234 19 O -0.600553 0.016626 20 O -0.463104 -0.002824 21 H 0.234866 0.001648 22 O -0.764646 0.916552 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.707471 0.004460 5 C 2.054396 0.000045 6 C 0.151159 0.036709 9 C 0.967330 -0.124506 11 C -0.371666 0.153075 15 C -0.500312 -0.001786 19 O -0.600553 0.016626 20 O -0.228238 -0.001176 22 O -0.764646 0.916552 APT charges: 1 1 H 0.014817 2 C -0.021797 3 H -0.002779 4 H -0.010615 5 C 0.441618 6 C -0.029097 7 H -0.008946 8 H -0.006105 9 C 0.132319 10 H -0.006562 11 C 0.123647 12 H 0.001260 13 H -0.000984 14 H 0.000300 15 C -0.013841 16 H -0.000666 17 H 0.003089 18 H 0.005700 19 O -0.383546 20 O -0.326602 21 H 0.320456 22 O -0.231666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.020374 5 C 0.441618 6 C -0.044147 9 C 0.125758 11 C 0.124223 15 C -0.005719 19 O -0.383546 20 O -0.006146 22 O -0.231666 Electronic spatial extent (au): = 1315.0506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7652 Y= -3.4135 Z= 1.2217 Tot= 4.0324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1776 YY= -57.7860 ZZ= -56.6148 XY= 1.4382 XZ= 1.3040 YZ= 1.9047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0152 YY= -1.5932 ZZ= -0.4220 XY= 1.4382 XZ= 1.3040 YZ= 1.9047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3632 YYY= 8.2064 ZZZ= -3.0297 XYY= 6.3457 XXY= -5.4842 XXZ= 1.1116 XZZ= 0.8042 YZZ= 2.6874 YYZ= 1.6494 XYZ= 1.8384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.4751 YYYY= -419.1613 ZZZZ= -274.7938 XXXY= -10.4620 XXXZ= 6.0931 YYYX= 7.9351 YYYZ= -5.8547 ZZZX= 0.2252 ZZZY= 3.5824 XXYY= -252.7697 XXZZ= -216.2551 YYZZ= -118.5229 XXYZ= 5.8483 YYXZ= 3.2562 ZZXY= -1.8996 N-N= 5.155284335542D+02 E-N=-2.111442441441D+03 KE= 4.592976453762D+02 Exact polarizability: 99.603 0.638 89.077 -0.128 1.234 82.022 Approx polarizability: 93.889 0.652 100.484 1.201 1.325 91.768 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.17266 -0.06161 -0.05759 2 C(13) 0.00244 2.74498 0.97948 0.91563 3 H(1) -0.00004 -0.17492 -0.06241 -0.05835 4 H(1) 0.00005 0.22390 0.07989 0.07469 5 C(13) -0.00083 -0.93866 -0.33494 -0.31310 6 C(13) -0.00126 -1.41242 -0.50399 -0.47113 7 H(1) -0.00048 -2.14636 -0.76587 -0.71595 8 H(1) -0.00004 -0.18001 -0.06423 -0.06005 9 C(13) -0.02951 -33.17589 -11.83798 -11.06629 10 H(1) 0.01529 68.36610 24.39472 22.80447 11 C(13) 0.07598 85.41655 30.47875 28.49190 12 H(1) 0.00576 25.72644 9.17983 8.58142 13 H(1) -0.00173 -7.72649 -2.75701 -2.57728 14 H(1) -0.00162 -7.22131 -2.57674 -2.40877 15 C(13) 0.00035 0.39735 0.14178 0.13254 16 H(1) -0.00004 -0.15958 -0.05694 -0.05323 17 H(1) 0.00001 0.06250 0.02230 0.02085 18 H(1) -0.00002 -0.07272 -0.02595 -0.02426 19 O(17) 0.00776 -4.70381 -1.67843 -1.56902 20 O(17) 0.00079 -0.47817 -0.17062 -0.15950 21 H(1) 0.00044 1.94833 0.69521 0.64989 22 O(17) 0.03608 -21.87276 -7.80474 -7.29597 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001375 -0.001624 0.000249 2 Atom 0.003259 -0.002966 -0.000293 3 Atom 0.000804 -0.000286 -0.000518 4 Atom 0.002071 -0.001110 -0.000961 5 Atom 0.008812 -0.003008 -0.005804 6 Atom 0.010319 -0.004877 -0.005442 7 Atom -0.001079 0.002849 -0.001771 8 Atom -0.001545 -0.004840 0.006385 9 Atom 0.003413 0.014509 -0.017922 10 Atom -0.012299 0.019008 -0.006709 11 Atom 0.061205 -0.040968 -0.020236 12 Atom -0.005327 0.012987 -0.007660 13 Atom -0.006220 -0.006119 0.012339 14 Atom 0.018146 -0.007337 -0.010809 15 Atom 0.002730 0.000179 -0.002909 16 Atom 0.000644 0.001178 -0.001822 17 Atom 0.001261 0.000782 -0.002044 18 Atom 0.001811 -0.000461 -0.001350 19 Atom 0.097095 -0.055652 -0.041444 20 Atom -0.000329 0.000121 0.000208 21 Atom 0.006393 -0.001250 -0.005143 22 Atom 1.762016 -1.709331 -0.052684 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000448 -0.002303 -0.000172 2 Atom 0.001762 -0.004512 -0.001083 3 Atom 0.001295 -0.001302 -0.001033 4 Atom 0.000811 -0.000821 -0.000352 5 Atom 0.003665 -0.002445 -0.001992 6 Atom 0.012851 -0.016630 -0.010718 7 Atom 0.003238 -0.002549 -0.004935 8 Atom 0.002604 -0.007656 -0.004510 9 Atom 0.010701 0.035159 -0.014670 10 Atom -0.000001 -0.002845 0.012148 11 Atom -0.072188 0.089985 -0.047122 12 Atom -0.001556 0.003857 -0.006929 13 Atom -0.003273 0.014049 0.000402 14 Atom -0.008406 -0.003096 -0.003880 15 Atom 0.003810 0.000676 0.000734 16 Atom 0.002517 0.000158 0.000171 17 Atom 0.004298 0.002964 0.002840 18 Atom 0.001899 0.000972 0.000553 19 Atom 0.003100 -0.044333 0.000550 20 Atom -0.003830 -0.004383 -0.000856 21 Atom -0.016553 -0.012353 0.010993 22 Atom 0.294374 2.430720 0.207175 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.941 -0.336 -0.314 -0.4088 0.8215 -0.3976 1 H(1) Bbb -0.0015 -0.780 -0.278 -0.260 0.4658 0.5625 0.6832 Bcc 0.0032 1.721 0.614 0.574 0.7848 0.0941 -0.6126 Baa -0.0035 -0.467 -0.167 -0.156 -0.4874 0.7589 -0.4319 2 C(13) Bbb -0.0033 -0.441 -0.157 -0.147 0.3269 0.6172 0.7156 Bcc 0.0068 0.909 0.324 0.303 0.8096 0.2076 -0.5490 Baa -0.0015 -0.778 -0.278 -0.260 0.1595 0.5473 0.8216 3 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.6721 -0.6698 0.3157 Bcc 0.0026 1.364 0.487 0.455 0.7231 0.5019 -0.4747 Baa -0.0014 -0.749 -0.267 -0.250 -0.0679 0.8383 0.5409 4 H(1) Bbb -0.0011 -0.580 -0.207 -0.194 0.3351 -0.4915 0.8038 Bcc 0.0025 1.329 0.474 0.443 0.9397 0.2358 -0.2475 Baa -0.0069 -0.920 -0.328 -0.307 0.0407 0.4283 0.9027 5 C(13) Bbb -0.0035 -0.472 -0.169 -0.158 -0.3327 0.8577 -0.3919 Bcc 0.0104 1.393 0.497 0.465 0.9422 0.2844 -0.1773 Baa -0.0170 -2.276 -0.812 -0.759 0.3276 0.4076 0.8524 6 C(13) Bbb -0.0120 -1.615 -0.576 -0.539 -0.5788 0.7996 -0.1600 Bcc 0.0290 3.891 1.388 1.298 0.7468 0.4409 -0.4979 Baa -0.0050 -2.658 -0.948 -0.887 0.1714 0.4736 0.8639 7 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.8926 -0.4458 0.0673 Bcc 0.0079 4.199 1.498 1.401 0.4170 0.7596 -0.4991 Baa -0.0064 -3.440 -1.227 -1.147 0.2250 0.8694 0.4398 8 H(1) Bbb -0.0061 -3.281 -1.171 -1.094 0.8384 -0.4028 0.3672 Bcc 0.0126 6.721 2.398 2.242 -0.4964 -0.2861 0.8196 Baa -0.0492 -6.599 -2.355 -2.201 -0.5724 0.2742 0.7727 9 C(13) Bbb 0.0197 2.641 0.943 0.881 0.1746 0.9616 -0.2119 Bcc 0.0295 3.957 1.412 1.320 0.8011 -0.0137 0.5983 Baa -0.0146 -7.793 -2.781 -2.600 0.7573 -0.2219 0.6142 10 H(1) Bbb -0.0093 -4.942 -1.764 -1.649 -0.6524 -0.2992 0.6963 Bcc 0.0239 12.736 4.544 4.248 -0.0293 0.9280 0.3714 Baa -0.0789 -10.582 -3.776 -3.530 -0.0551 0.7352 0.6756 11 C(13) Bbb -0.0780 -10.463 -3.733 -3.490 0.6358 0.5476 -0.5440 Bcc 0.1568 21.044 7.509 7.020 0.7699 -0.3995 0.4976 Baa -0.0115 -6.153 -2.195 -2.052 -0.4774 0.2108 0.8530 12 H(1) Bbb -0.0039 -2.081 -0.743 -0.694 0.8694 0.2540 0.4238 Bcc 0.0154 8.234 2.938 2.747 -0.1273 0.9440 -0.3045 Baa -0.0149 -7.930 -2.829 -2.645 0.8358 0.3329 -0.4366 13 H(1) Bbb -0.0051 -2.716 -0.969 -0.906 -0.2720 0.9418 0.1975 Bcc 0.0200 10.645 3.798 3.551 0.4769 -0.0463 0.8777 Baa -0.0150 -8.013 -2.859 -2.673 0.2283 0.6264 0.7453 14 H(1) Bbb -0.0058 -3.074 -1.097 -1.025 0.1700 0.7281 -0.6640 Bcc 0.0208 11.087 3.956 3.698 0.9586 -0.2783 -0.0598 Baa -0.0031 -0.415 -0.148 -0.139 0.1183 -0.3461 0.9307 15 C(13) Bbb -0.0025 -0.334 -0.119 -0.111 -0.5819 0.7354 0.3474 Bcc 0.0056 0.749 0.267 0.250 0.8046 0.5826 0.1144 Baa -0.0018 -0.977 -0.349 -0.326 -0.0393 -0.0241 0.9989 16 H(1) Bbb -0.0016 -0.865 -0.309 -0.288 0.7430 -0.6692 0.0131 Bcc 0.0035 1.842 0.657 0.614 0.6682 0.7427 0.0441 Baa -0.0039 -2.068 -0.738 -0.690 -0.2675 -0.3095 0.9125 17 H(1) Bbb -0.0033 -1.751 -0.625 -0.584 -0.6994 0.7137 0.0371 Bcc 0.0072 3.819 1.363 1.274 0.6628 0.6283 0.4074 Baa -0.0016 -0.868 -0.310 -0.290 -0.2003 -0.1341 0.9705 18 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 -0.4970 0.8676 0.0173 Bcc 0.0032 1.689 0.603 0.563 0.8443 0.4788 0.2404 Baa -0.0566 4.095 1.461 1.366 -0.1653 0.8417 -0.5141 19 O(17) Bbb -0.0535 3.873 1.382 1.292 0.2275 0.5397 0.8105 Bcc 0.1101 -7.968 -2.843 -2.658 0.9597 0.0170 -0.2807 Baa -0.0063 0.458 0.163 0.153 0.6962 0.4838 0.5302 20 O(17) Bbb 0.0010 -0.073 -0.026 -0.024 -0.0290 0.7570 -0.6528 Bcc 0.0053 -0.385 -0.137 -0.128 0.7172 -0.4391 -0.5411 Baa -0.0149 -7.937 -2.832 -2.648 0.3790 0.8146 -0.4391 21 H(1) Bbb -0.0130 -6.913 -2.467 -2.306 0.6126 0.1348 0.7788 Bcc 0.0278 14.850 5.299 4.953 0.6936 -0.5641 -0.4479 Baa -1.7407 125.958 44.945 42.015 -0.5164 -0.3413 0.7854 22 O(17) Bbb -1.7335 125.433 44.758 41.840 -0.2486 0.9374 0.2439 Bcc 3.4742 -251.392 -89.703 -83.855 0.8195 0.0693 0.5689 --------------------------------------------------------------------------------- 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 --- -19.9580 -5.1148 -0.0006 0.0007 0.0008 7.7953 Low frequencies --- 61.2239 133.3765 164.4440 Diagonal vibrational polarizability: 11.3084952 16.5711209 9.7779653 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 -- 60.9555 133.3123 164.4411 Red. masses -- 4.1109 2.7597 3.5330 Frc consts -- 0.0090 0.0289 0.0563 IR Inten -- 0.6459 0.8518 2.9745 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.10 0.02 0.08 0.16 -0.06 -0.05 -0.01 -0.01 2 6 -0.01 -0.05 -0.03 0.02 0.09 0.02 -0.10 0.11 -0.11 3 1 -0.03 -0.08 -0.09 0.00 0.13 0.11 -0.36 0.05 -0.23 4 1 -0.01 -0.01 -0.03 0.01 0.08 0.04 0.00 0.36 -0.23 5 6 0.00 0.01 -0.01 -0.01 -0.04 -0.02 0.05 0.00 0.03 6 6 -0.01 -0.03 0.00 0.00 -0.15 -0.07 0.00 -0.04 0.13 7 1 -0.04 -0.02 0.02 0.02 -0.21 -0.26 -0.01 -0.03 0.15 8 1 -0.01 -0.01 -0.01 0.00 -0.32 0.04 0.01 0.00 0.10 9 6 0.00 -0.10 -0.01 0.00 0.03 -0.01 -0.07 -0.05 0.03 10 1 0.11 -0.30 0.14 0.09 0.11 -0.06 -0.16 -0.06 0.05 11 6 -0.02 0.21 0.16 0.00 0.13 0.03 0.04 0.03 -0.16 12 1 0.05 0.28 0.43 0.11 0.12 -0.05 0.13 0.03 -0.14 13 1 -0.14 0.45 0.00 -0.12 0.08 0.08 0.17 0.05 -0.19 14 1 0.00 0.11 0.15 0.00 0.29 0.09 -0.07 0.04 -0.31 15 6 0.01 0.09 -0.08 -0.15 -0.04 0.01 0.12 -0.02 0.03 16 1 0.02 0.06 -0.15 -0.46 -0.03 0.08 0.24 -0.02 0.03 17 1 0.01 0.15 -0.06 -0.05 -0.29 0.07 0.10 0.06 0.02 18 1 0.01 0.11 -0.07 -0.07 0.19 -0.09 0.10 -0.12 0.05 19 8 0.00 0.05 0.08 0.09 -0.04 -0.03 0.21 -0.01 0.00 20 8 0.12 -0.01 0.12 0.12 -0.06 -0.02 -0.06 0.00 0.05 21 1 0.11 -0.03 0.02 0.15 -0.15 0.03 -0.05 0.08 0.21 22 8 -0.10 -0.16 -0.25 -0.10 0.07 0.10 -0.19 -0.04 0.02 4 5 6 A A A Frequencies -- 186.2729 209.7665 225.9133 Red. masses -- 2.9918 1.2154 1.1016 Frc consts -- 0.0612 0.0315 0.0331 IR Inten -- 6.2035 2.2603 0.3352 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.12 -0.21 0.17 -0.22 0.19 0.06 -0.09 0.07 2 6 -0.12 -0.08 -0.06 -0.01 -0.01 0.01 -0.01 0.00 0.00 3 1 0.08 0.03 0.15 -0.21 -0.13 -0.23 -0.10 -0.05 -0.10 4 1 -0.11 -0.41 -0.18 0.01 0.32 0.06 0.00 0.13 0.02 5 6 -0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 6 -0.05 0.08 0.07 -0.01 0.01 -0.01 0.00 -0.01 -0.01 7 1 -0.01 0.10 0.11 0.00 0.01 0.00 0.00 -0.02 -0.05 8 1 -0.09 0.12 0.04 -0.02 0.01 -0.01 -0.01 -0.04 0.01 9 6 -0.07 0.08 0.04 -0.01 0.02 0.00 0.00 0.02 0.01 10 1 -0.13 0.10 0.02 -0.01 0.04 -0.01 0.00 0.04 -0.01 11 6 -0.03 -0.02 -0.09 -0.03 0.01 0.02 0.02 0.01 -0.02 12 1 -0.07 -0.02 -0.10 0.02 -0.02 -0.11 -0.22 0.14 0.48 13 1 0.10 -0.03 -0.08 -0.11 -0.10 0.10 0.27 0.41 -0.30 14 1 -0.08 -0.06 -0.16 -0.01 0.14 0.08 0.00 -0.49 -0.22 15 6 0.09 -0.05 0.02 -0.01 -0.02 0.01 -0.03 -0.01 0.00 16 1 -0.03 -0.03 0.08 0.42 -0.04 -0.07 0.00 -0.01 -0.01 17 1 0.21 -0.14 0.12 -0.24 0.28 -0.17 -0.06 0.01 -0.03 18 1 0.17 -0.01 -0.14 -0.18 -0.32 0.26 -0.05 -0.02 0.03 19 8 -0.07 0.00 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 20 8 0.26 -0.04 0.00 0.09 -0.01 -0.03 0.01 -0.02 0.00 21 1 0.27 -0.20 -0.15 0.10 -0.08 -0.07 0.02 -0.03 -0.01 22 8 -0.02 0.06 -0.01 0.00 0.03 0.01 0.03 0.03 0.04 7 8 9 A A A Frequencies -- 243.9007 261.1605 302.2904 Red. masses -- 1.3317 2.6770 2.8584 Frc consts -- 0.0467 0.1076 0.1539 IR Inten -- 1.0162 3.6203 0.8684 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.26 -0.19 -0.16 0.38 -0.28 -0.26 0.10 -0.12 2 6 0.05 0.00 0.04 -0.04 0.14 -0.06 -0.14 0.02 -0.06 3 1 0.34 0.15 0.33 0.05 0.28 0.23 -0.15 0.06 0.04 4 1 -0.01 -0.40 0.04 -0.03 -0.10 -0.15 -0.09 -0.07 -0.18 5 6 0.01 0.00 0.00 -0.01 -0.01 -0.04 -0.05 -0.01 0.01 6 6 0.00 -0.05 0.00 0.00 0.04 -0.07 -0.01 -0.02 0.04 7 1 -0.03 -0.07 -0.05 0.04 0.04 -0.06 -0.04 -0.02 0.06 8 1 0.00 -0.10 0.04 0.00 0.04 -0.07 -0.04 -0.01 0.04 9 6 -0.02 -0.03 0.02 0.01 0.04 -0.07 0.07 -0.05 0.08 10 1 -0.01 -0.01 0.00 0.02 0.03 -0.06 0.06 -0.08 0.10 11 6 0.00 0.00 0.00 -0.06 0.00 0.04 0.22 0.11 -0.07 12 1 -0.02 0.02 0.09 -0.14 0.01 0.08 0.49 0.09 -0.17 13 1 0.04 0.07 -0.06 -0.11 0.03 0.02 0.24 0.05 -0.04 14 1 -0.02 -0.08 -0.05 0.01 -0.07 0.11 0.06 0.35 -0.19 15 6 0.01 0.04 -0.04 -0.01 -0.11 0.05 -0.13 0.03 -0.01 16 1 0.37 0.01 -0.16 0.30 -0.08 0.11 -0.01 0.01 -0.08 17 1 -0.17 0.34 -0.17 -0.17 0.01 -0.09 -0.24 0.13 -0.10 18 1 -0.12 -0.17 0.17 -0.13 -0.38 0.21 -0.20 -0.01 0.14 19 8 0.01 0.00 -0.01 0.05 0.01 -0.01 -0.09 -0.01 0.01 20 8 0.00 0.04 -0.05 -0.03 -0.13 0.18 -0.02 -0.01 0.00 21 1 0.02 -0.01 0.00 -0.06 0.00 0.17 -0.02 -0.03 -0.05 22 8 -0.07 -0.02 0.05 0.10 0.04 -0.06 0.14 -0.07 0.04 10 11 12 A A A Frequencies -- 346.6615 370.4489 394.2744 Red. masses -- 2.8884 2.7983 3.0220 Frc consts -- 0.2045 0.2263 0.2768 IR Inten -- 13.6017 2.0823 1.8256 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.16 0.02 0.36 0.16 -0.01 -0.14 0.14 0.00 2 6 0.00 -0.15 -0.02 0.11 0.12 0.07 -0.13 0.06 0.07 3 1 0.18 -0.16 -0.06 0.06 0.15 0.15 -0.30 0.11 0.19 4 1 -0.02 -0.34 -0.04 0.05 0.24 0.23 -0.06 0.13 -0.06 5 6 0.03 -0.03 0.02 0.00 -0.04 -0.06 -0.02 -0.09 0.15 6 6 0.00 0.10 0.08 -0.03 0.11 0.07 0.03 -0.09 0.03 7 1 0.09 0.18 0.29 -0.03 0.18 0.30 0.17 -0.14 -0.17 8 1 -0.08 0.29 -0.04 -0.16 0.30 -0.05 0.08 -0.25 0.14 9 6 -0.04 0.05 0.02 -0.02 0.02 0.11 -0.01 0.08 -0.04 10 1 -0.13 0.00 0.05 -0.06 -0.01 0.12 -0.01 0.08 -0.04 11 6 -0.05 0.00 0.00 0.04 -0.02 -0.01 -0.06 0.00 0.01 12 1 -0.07 0.00 -0.02 0.05 -0.04 -0.06 -0.15 -0.01 0.00 13 1 -0.03 -0.02 0.02 0.15 -0.07 0.01 -0.09 -0.02 0.02 14 1 -0.04 -0.01 0.01 -0.03 -0.01 -0.09 0.00 -0.05 0.07 15 6 -0.19 0.05 0.00 0.00 0.06 -0.15 0.07 0.13 -0.05 16 1 -0.23 0.02 -0.09 -0.10 0.00 -0.31 0.04 0.02 -0.36 17 1 -0.34 0.03 -0.15 0.05 0.15 -0.09 0.14 0.39 0.06 18 1 -0.26 0.19 0.21 0.04 0.21 -0.18 0.12 0.27 -0.11 19 8 0.23 -0.05 -0.03 -0.05 -0.06 -0.06 0.04 -0.15 0.07 20 8 -0.01 -0.01 -0.02 0.01 -0.19 0.03 -0.03 -0.03 -0.07 21 1 -0.02 0.13 0.07 -0.01 -0.13 -0.05 -0.05 0.05 -0.12 22 8 0.04 0.03 -0.05 -0.05 0.00 0.00 0.10 0.06 -0.10 13 14 15 A A A Frequencies -- 420.7124 482.8933 536.9491 Red. masses -- 3.5039 2.2073 1.9165 Frc consts -- 0.3654 0.3033 0.3256 IR Inten -- 6.5219 4.4590 31.1050 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.03 -0.09 0.12 -0.10 0.11 -0.18 -0.11 0.16 2 6 -0.02 0.01 -0.09 0.03 -0.03 0.06 -0.07 -0.03 0.06 3 1 -0.10 0.01 -0.07 0.20 -0.07 -0.04 0.07 -0.08 -0.07 4 1 0.04 0.01 -0.23 -0.07 -0.07 0.25 -0.09 -0.13 0.07 5 6 0.05 0.01 0.00 -0.07 0.05 -0.04 -0.05 0.10 0.03 6 6 0.09 -0.02 0.01 -0.12 -0.07 0.04 0.00 0.04 -0.05 7 1 0.10 -0.08 -0.17 -0.13 -0.20 -0.39 -0.07 0.03 -0.07 8 1 0.02 -0.19 0.13 -0.21 -0.44 0.30 0.11 -0.01 -0.02 9 6 0.15 0.12 0.11 -0.06 0.08 0.15 0.05 -0.02 -0.05 10 1 0.19 0.11 0.11 -0.09 0.01 0.19 0.09 -0.01 -0.05 11 6 0.14 -0.16 0.10 0.01 0.00 -0.02 0.05 -0.01 0.02 12 1 -0.12 -0.19 0.00 0.05 -0.02 -0.12 0.03 -0.01 0.03 13 1 0.32 -0.28 0.17 0.19 -0.08 0.02 0.01 -0.01 0.01 14 1 0.20 -0.33 0.11 -0.10 0.04 -0.15 0.07 -0.02 0.05 15 6 -0.08 0.01 0.03 0.03 -0.03 0.00 0.03 0.10 0.08 16 1 -0.06 0.01 0.03 0.09 0.01 0.09 0.06 0.10 0.08 17 1 -0.20 -0.01 -0.08 0.08 -0.05 0.04 0.08 0.15 0.14 18 1 -0.15 0.03 0.18 0.04 -0.16 -0.08 0.06 0.06 0.01 19 8 -0.06 0.00 0.02 0.06 0.05 -0.06 0.02 0.00 -0.10 20 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.10 -0.03 21 1 -0.02 0.02 -0.12 -0.03 0.06 0.03 0.15 -0.57 0.58 22 8 -0.19 0.09 -0.15 0.08 0.01 -0.11 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 559.2456 580.9094 787.5254 Red. masses -- 2.3254 1.7281 3.4690 Frc consts -- 0.4285 0.3436 1.2676 IR Inten -- 32.4129 52.1106 1.1823 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.06 -0.01 0.08 0.06 -0.13 -0.16 -0.06 0.19 2 6 -0.06 0.00 0.09 0.10 0.02 -0.09 -0.12 0.00 0.12 3 1 -0.12 0.05 0.18 -0.01 0.04 -0.05 -0.05 -0.03 0.06 4 1 -0.10 0.08 0.19 0.15 0.08 -0.19 -0.16 -0.06 0.17 5 6 -0.09 -0.11 -0.02 0.09 -0.02 0.00 0.03 0.02 0.01 6 6 -0.04 0.01 -0.04 0.04 -0.01 0.08 0.21 0.00 0.21 7 1 0.06 0.10 0.20 0.05 -0.06 -0.05 0.22 -0.09 -0.05 8 1 -0.12 0.20 -0.16 0.00 -0.14 0.17 0.34 -0.18 0.33 9 6 0.05 0.02 0.00 -0.05 0.02 0.04 0.04 -0.01 -0.05 10 1 0.10 0.02 0.00 -0.15 -0.02 0.07 -0.20 -0.04 -0.02 11 6 0.07 -0.02 0.02 -0.08 0.02 -0.02 -0.04 0.01 -0.03 12 1 0.03 -0.03 0.01 -0.07 0.02 -0.03 -0.13 0.02 0.04 13 1 0.12 -0.04 0.03 -0.07 0.01 -0.02 -0.26 0.03 -0.03 14 1 0.07 -0.06 0.01 -0.09 0.03 -0.03 0.13 -0.03 0.17 15 6 -0.01 -0.13 -0.12 -0.01 0.00 0.00 -0.02 -0.12 -0.14 16 1 0.03 -0.13 -0.13 -0.09 -0.01 -0.02 -0.10 -0.16 -0.23 17 1 0.07 -0.08 -0.03 -0.12 -0.06 -0.10 -0.09 -0.14 -0.22 18 1 0.02 -0.19 -0.23 -0.05 0.11 0.14 -0.04 -0.03 -0.07 19 8 0.06 0.01 0.07 -0.07 -0.01 0.04 -0.05 0.13 -0.16 20 8 -0.01 0.14 -0.01 -0.02 0.03 -0.03 0.01 0.00 0.04 21 1 0.16 -0.35 0.56 0.17 -0.56 0.57 0.00 0.05 -0.01 22 8 -0.01 0.03 -0.04 0.05 -0.01 -0.03 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 865.9998 891.8190 914.4053 Red. masses -- 2.3875 2.6242 2.3584 Frc consts -- 1.0549 1.2297 1.1618 IR Inten -- 0.4977 3.5257 7.4128 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.03 0.07 0.03 -0.05 0.05 -0.09 -0.08 0.14 2 6 -0.04 -0.01 0.08 0.02 0.05 -0.04 -0.03 0.06 -0.01 3 1 -0.22 0.00 0.10 0.23 0.00 -0.16 0.22 -0.02 -0.18 4 1 0.07 0.03 -0.14 -0.06 -0.05 0.10 -0.11 -0.10 0.12 5 6 0.07 0.02 0.02 -0.03 0.13 -0.01 -0.04 0.12 -0.05 6 6 0.06 0.19 -0.16 -0.04 0.13 0.08 0.11 -0.07 0.01 7 1 0.11 0.07 -0.56 -0.14 -0.02 -0.35 0.11 0.01 0.26 8 1 0.11 -0.16 0.07 0.08 -0.22 0.30 0.12 0.12 -0.12 9 6 -0.02 0.04 0.07 -0.07 0.01 -0.12 0.11 -0.02 0.10 10 1 0.11 -0.16 0.20 -0.29 -0.03 -0.09 0.23 0.01 0.08 11 6 -0.06 0.03 0.01 0.13 -0.03 0.02 -0.14 0.04 -0.05 12 1 -0.09 -0.02 -0.19 0.05 0.00 0.15 -0.15 0.01 -0.14 13 1 0.25 -0.07 0.05 -0.20 0.05 -0.01 0.06 -0.04 -0.01 14 1 -0.25 0.00 -0.25 0.32 -0.01 0.27 -0.21 -0.01 -0.16 15 6 0.01 -0.05 -0.05 -0.01 -0.03 -0.10 -0.05 0.04 -0.08 16 1 -0.06 -0.07 -0.10 0.01 0.06 0.14 0.14 0.19 0.34 17 1 -0.07 -0.07 -0.13 -0.04 -0.22 -0.15 0.08 -0.20 0.00 18 1 -0.02 0.06 0.06 -0.04 -0.18 -0.10 -0.05 -0.38 -0.25 19 8 0.02 -0.03 0.02 0.03 -0.11 0.15 0.01 -0.05 0.11 20 8 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.01 -0.04 -0.05 21 1 0.00 0.02 0.02 -0.01 -0.01 -0.03 -0.01 -0.06 -0.03 22 8 -0.03 -0.12 0.05 -0.01 -0.02 0.02 0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 925.0337 948.0574 982.1557 Red. masses -- 1.7662 1.4498 1.6922 Frc consts -- 0.8904 0.7677 0.9617 IR Inten -- 4.2633 0.9881 0.1323 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.02 -0.03 0.26 0.11 -0.20 0.45 0.05 -0.27 2 6 0.02 0.01 -0.05 -0.08 -0.08 0.03 -0.03 -0.04 -0.10 3 1 0.13 0.00 -0.09 -0.24 0.07 0.35 0.10 0.06 0.09 4 1 -0.03 -0.02 0.06 -0.13 0.16 0.21 -0.20 0.09 0.30 5 6 -0.06 -0.02 0.00 0.05 -0.01 -0.08 -0.11 -0.06 -0.02 6 6 0.02 -0.03 0.05 -0.01 -0.02 0.01 0.11 0.08 0.00 7 1 0.17 -0.01 0.08 -0.04 -0.01 0.04 0.40 0.02 -0.22 8 1 -0.01 0.04 -0.01 -0.07 0.01 0.00 0.12 -0.09 0.11 9 6 -0.05 0.11 -0.08 0.00 0.02 -0.02 0.00 0.00 0.03 10 1 0.19 -0.14 0.08 0.00 -0.01 0.00 -0.13 -0.02 0.04 11 6 0.05 0.10 0.01 0.01 0.02 -0.01 -0.03 -0.05 0.00 12 1 -0.61 -0.01 -0.34 -0.15 0.01 -0.06 0.24 0.00 0.13 13 1 0.22 -0.22 0.20 0.00 -0.04 0.04 -0.10 0.10 -0.09 14 1 0.19 -0.26 0.07 0.08 -0.06 0.06 -0.10 0.12 -0.04 15 6 -0.03 0.01 0.03 0.07 0.09 -0.01 -0.04 0.05 0.06 16 1 0.05 -0.01 -0.03 -0.04 0.23 0.40 0.08 0.06 0.08 17 1 0.08 0.13 0.15 -0.14 -0.35 -0.27 0.11 0.15 0.21 18 1 0.02 -0.04 -0.10 -0.08 0.02 0.30 0.02 -0.07 -0.11 19 8 -0.01 0.00 -0.02 0.01 0.02 0.01 0.01 -0.03 -0.02 20 8 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 0.03 0.02 21 1 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 22 8 0.01 -0.11 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 1005.5131 1020.9560 1030.2170 Red. masses -- 2.4624 1.7718 2.9234 Frc consts -- 1.4668 1.0881 1.8281 IR Inten -- 2.1505 1.7100 1.4684 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.02 -0.11 -0.10 0.11 -0.10 0.27 -0.05 -0.06 2 6 0.00 -0.02 -0.04 0.07 -0.06 0.04 -0.04 0.02 -0.08 3 1 0.03 0.02 0.04 -0.34 0.00 0.18 0.25 0.03 -0.06 4 1 -0.05 0.04 0.10 0.26 0.11 -0.33 -0.23 -0.03 0.32 5 6 -0.03 0.00 0.00 -0.02 -0.04 0.01 -0.03 -0.02 0.03 6 6 -0.09 0.09 0.03 0.01 0.03 0.00 -0.02 0.01 0.01 7 1 -0.46 -0.01 -0.18 0.04 0.01 -0.07 -0.04 0.00 -0.03 8 1 -0.13 -0.15 0.20 -0.17 -0.04 0.07 0.18 -0.03 0.02 9 6 0.25 -0.08 0.05 0.03 0.02 0.04 0.03 -0.02 -0.03 10 1 0.16 -0.07 0.04 -0.15 0.03 0.02 0.17 -0.03 -0.02 11 6 -0.08 0.06 -0.14 0.01 0.00 -0.06 -0.02 0.01 0.03 12 1 -0.38 0.06 -0.10 -0.09 0.03 0.08 0.04 -0.02 -0.07 13 1 -0.29 -0.06 -0.03 -0.28 0.03 -0.06 0.16 -0.02 0.03 14 1 0.22 -0.12 0.19 0.20 -0.01 0.19 -0.13 0.00 -0.12 15 6 0.01 -0.03 0.04 -0.08 0.02 0.00 0.05 -0.10 0.05 16 1 -0.07 -0.11 -0.18 0.16 0.06 0.09 -0.17 -0.25 -0.38 17 1 -0.03 0.14 0.03 0.17 0.09 0.24 -0.12 0.13 -0.08 18 1 0.02 0.17 0.09 0.01 -0.28 -0.33 0.04 0.31 0.22 19 8 0.01 -0.07 -0.01 0.03 0.12 0.05 0.03 0.20 0.15 20 8 0.01 0.05 0.04 -0.01 -0.08 -0.07 -0.03 -0.15 -0.14 21 1 0.01 0.01 -0.01 -0.03 0.06 0.02 -0.05 0.09 0.01 22 8 -0.01 0.01 0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1068.7439 1145.1752 1171.7646 Red. masses -- 1.7431 1.8813 1.7837 Frc consts -- 1.1731 1.4536 1.4429 IR Inten -- 1.6165 11.5416 5.0466 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.11 -0.19 0.07 0.05 -0.10 0.18 0.09 -0.22 2 6 0.05 -0.07 -0.01 0.02 -0.03 -0.01 -0.01 -0.08 -0.02 3 1 -0.21 0.02 0.19 -0.07 0.01 0.08 -0.13 0.04 0.22 4 1 0.14 0.13 -0.14 0.06 0.07 -0.05 0.00 0.15 0.04 5 6 -0.03 0.02 0.04 -0.01 0.05 0.05 -0.01 0.15 0.01 6 6 -0.02 0.03 0.09 -0.05 -0.01 0.07 0.07 -0.04 -0.07 7 1 -0.25 -0.03 -0.06 -0.22 -0.01 0.10 -0.36 0.01 0.15 8 1 0.29 -0.10 0.15 0.15 -0.01 0.06 0.53 0.09 -0.19 9 6 0.01 -0.11 -0.11 0.06 0.18 -0.05 -0.10 -0.01 0.11 10 1 0.17 -0.24 0.00 0.57 0.40 -0.23 -0.16 0.25 -0.06 11 6 -0.03 0.03 0.09 -0.04 -0.07 0.00 0.04 0.03 -0.02 12 1 0.06 -0.05 -0.19 0.21 -0.02 0.12 -0.15 0.03 0.03 13 1 0.44 -0.09 0.12 -0.12 0.20 -0.17 -0.05 -0.08 0.06 14 1 -0.26 -0.06 -0.25 -0.21 0.23 -0.12 0.16 -0.05 0.12 15 6 -0.05 0.01 -0.03 -0.01 -0.01 -0.03 -0.02 -0.06 0.01 16 1 0.07 0.05 0.07 -0.02 -0.01 -0.02 -0.03 -0.14 -0.22 17 1 0.07 -0.01 0.07 -0.01 -0.04 -0.04 -0.02 0.12 0.03 18 1 -0.02 -0.18 -0.17 -0.02 -0.03 0.01 0.05 0.06 -0.09 19 8 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.03 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 21 1 -0.01 0.04 0.01 0.00 -0.05 -0.03 0.00 -0.06 -0.05 22 8 0.01 0.09 -0.01 -0.01 -0.12 0.01 0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 1220.8198 1262.9077 1274.6988 Red. masses -- 2.3025 1.7441 1.4811 Frc consts -- 2.0219 1.6389 1.4179 IR Inten -- 15.7855 12.2071 19.0577 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 0.05 0.13 -0.11 0.08 0.10 -0.07 0.03 2 6 -0.08 -0.02 0.02 -0.05 0.04 -0.04 -0.04 0.01 -0.03 3 1 -0.08 0.04 0.16 0.20 0.03 -0.06 0.11 0.03 0.02 4 1 -0.19 0.01 0.26 -0.14 -0.10 0.14 -0.10 -0.03 0.12 5 6 0.21 0.06 -0.18 0.11 -0.13 0.12 0.10 -0.04 0.08 6 6 0.04 -0.01 0.04 -0.02 0.04 -0.04 -0.02 0.01 -0.03 7 1 -0.30 -0.04 0.00 -0.38 0.02 -0.03 -0.16 0.01 -0.02 8 1 -0.44 0.02 0.05 0.13 -0.04 0.01 0.18 0.01 -0.04 9 6 0.00 0.03 -0.07 0.02 -0.02 0.02 -0.09 0.01 0.03 10 1 -0.07 -0.04 -0.02 -0.32 0.48 -0.32 0.56 -0.47 0.37 11 6 -0.01 -0.02 0.04 0.00 0.04 0.02 0.03 -0.04 -0.06 12 1 0.07 -0.03 -0.04 -0.05 0.02 -0.05 -0.03 0.00 0.12 13 1 0.07 0.06 -0.02 0.16 -0.08 0.09 -0.25 0.05 -0.09 14 1 -0.14 0.05 -0.11 -0.01 -0.06 -0.02 0.12 0.07 0.10 15 6 -0.09 -0.03 0.08 -0.05 0.05 -0.04 -0.04 0.02 -0.03 16 1 0.19 -0.11 -0.19 0.14 0.10 0.11 0.09 0.04 0.04 17 1 0.13 0.32 0.32 0.10 -0.16 0.08 0.09 -0.06 0.08 18 1 0.09 0.04 -0.29 -0.04 -0.22 -0.13 -0.04 -0.13 -0.07 19 8 -0.01 -0.03 0.04 -0.01 0.03 -0.03 -0.01 0.01 -0.02 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 0.01 0.00 0.01 0.03 0.00 0.01 0.04 22 8 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.01 0.05 0.00 34 35 36 A A A Frequencies -- 1313.7751 1346.7079 1396.6294 Red. masses -- 2.0561 1.4421 1.2458 Frc consts -- 2.0910 1.5409 1.4318 IR Inten -- 18.0095 10.9663 2.2473 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.02 -0.15 -0.04 -0.02 0.02 0.02 0.02 -0.02 2 6 -0.03 -0.06 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 3 1 0.14 0.07 0.17 -0.02 0.02 0.07 0.01 -0.01 -0.03 4 1 -0.03 0.21 0.06 -0.02 0.03 0.05 0.01 -0.01 -0.02 5 6 0.07 0.16 0.20 0.08 0.03 -0.04 -0.02 -0.01 0.00 6 6 -0.05 -0.05 -0.05 -0.13 0.02 0.03 0.04 -0.01 0.00 7 1 0.43 0.02 0.06 0.65 0.03 -0.09 -0.22 -0.02 0.00 8 1 -0.53 0.06 -0.08 0.24 -0.02 0.03 -0.08 0.04 -0.03 9 6 0.07 0.02 -0.03 -0.03 -0.07 0.03 -0.01 0.05 -0.02 10 1 -0.27 -0.17 0.09 0.32 0.30 -0.23 -0.01 -0.12 0.10 11 6 -0.01 0.00 0.01 -0.03 0.03 -0.04 -0.11 0.02 -0.06 12 1 0.05 -0.01 -0.04 0.14 0.06 0.08 0.51 0.09 0.22 13 1 0.02 0.03 -0.01 0.14 -0.16 0.09 0.47 -0.22 0.08 14 1 -0.03 -0.03 -0.02 0.18 -0.15 0.17 0.30 -0.14 0.40 15 6 -0.01 -0.02 -0.03 -0.03 -0.02 0.00 0.01 0.01 0.01 16 1 -0.01 -0.09 -0.19 0.11 0.00 0.02 -0.05 -0.02 -0.05 17 1 -0.07 -0.15 -0.11 0.05 0.06 0.09 -0.03 -0.04 -0.04 18 1 0.02 -0.14 -0.16 0.01 0.07 -0.05 0.00 -0.06 -0.01 19 8 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.04 0.06 0.00 -0.09 -0.08 0.00 0.08 0.07 22 8 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1403.6862 1408.1190 1425.7773 Red. masses -- 1.3628 1.3743 1.2700 Frc consts -- 1.5821 1.6056 1.5211 IR Inten -- 26.0557 21.7053 9.4455 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.08 0.08 -0.36 -0.22 0.22 0.21 0.13 -0.15 2 6 0.02 0.01 -0.02 0.09 0.01 -0.10 -0.06 -0.02 0.04 3 1 -0.12 0.05 0.09 -0.35 0.19 0.33 0.29 -0.09 -0.15 4 1 -0.04 -0.05 0.09 -0.17 -0.04 0.42 0.10 0.13 -0.24 5 6 0.03 0.00 -0.02 -0.04 0.01 0.06 0.00 0.02 0.03 6 6 -0.10 -0.03 -0.01 0.05 0.01 -0.01 0.04 0.01 -0.01 7 1 0.08 0.01 0.09 -0.06 0.00 -0.01 -0.07 0.02 0.07 8 1 0.52 0.01 -0.09 -0.29 -0.01 0.03 -0.23 -0.06 0.06 9 6 0.08 0.08 -0.01 -0.03 -0.03 0.00 -0.02 -0.01 0.00 10 1 -0.45 -0.26 0.22 0.13 0.08 -0.07 0.07 0.06 -0.05 11 6 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 12 1 0.05 -0.03 -0.06 0.03 0.02 0.04 0.03 0.01 0.02 13 1 0.07 0.11 -0.08 0.01 -0.06 0.04 0.01 -0.04 0.03 14 1 0.00 0.06 0.05 0.02 -0.04 0.01 0.01 -0.04 0.00 15 6 -0.02 -0.04 -0.04 0.00 -0.04 -0.06 -0.02 -0.08 -0.09 16 1 0.11 0.08 0.25 -0.03 0.07 0.23 0.12 0.13 0.46 17 1 0.10 0.19 0.12 0.09 0.17 0.07 0.17 0.34 0.16 18 1 -0.02 0.22 0.08 -0.06 0.12 0.16 -0.06 0.38 0.21 19 8 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.20 0.18 0.00 -0.04 -0.03 0.00 0.01 0.01 22 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1458.9533 1470.7116 1481.5288 Red. masses -- 1.1195 1.0801 1.0513 Frc consts -- 1.4039 1.3765 1.3595 IR Inten -- 59.6335 3.2345 3.0686 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.02 0.01 -0.01 0.13 -0.11 0.01 0.11 -0.10 2 6 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.00 0.01 3 1 -0.03 0.01 0.01 -0.19 -0.09 -0.17 -0.15 -0.08 -0.15 4 1 0.00 -0.05 -0.01 -0.07 -0.14 0.14 -0.05 -0.11 0.09 5 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 6 6 -0.01 0.00 -0.02 0.01 0.02 -0.06 0.00 -0.01 0.01 7 1 -0.02 0.04 0.13 0.05 0.20 0.52 0.02 -0.03 -0.06 8 1 0.04 -0.10 0.05 -0.03 -0.49 0.31 -0.02 0.07 -0.04 9 6 0.02 0.02 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.02 10 1 -0.14 -0.15 0.10 0.06 0.01 -0.01 -0.06 -0.04 0.01 11 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 12 1 0.04 -0.01 -0.04 0.06 -0.03 -0.11 -0.25 0.14 0.54 13 1 0.07 0.04 -0.03 -0.01 0.07 -0.04 0.10 -0.37 0.22 14 1 0.03 0.01 0.06 0.05 -0.08 0.04 -0.16 0.36 -0.13 15 6 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.00 0.00 16 1 0.12 0.01 0.02 0.23 -0.02 -0.09 0.27 -0.01 -0.04 17 1 0.00 -0.05 0.00 -0.02 -0.19 -0.03 0.03 -0.18 0.01 18 1 0.02 0.10 -0.02 0.04 0.14 -0.05 0.02 0.19 0.01 19 8 0.04 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 -0.04 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.69 -0.62 0.00 0.16 0.12 0.00 0.01 0.01 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1485.7630 1496.2259 1501.2955 Red. masses -- 1.0602 1.0546 1.0575 Frc consts -- 1.3789 1.3911 1.4043 IR Inten -- 5.7696 5.6261 0.7483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.18 -0.17 -0.38 -0.02 0.06 0.21 -0.31 0.27 2 6 0.02 0.00 0.01 0.00 -0.04 -0.01 -0.02 0.02 -0.02 3 1 -0.19 -0.12 -0.23 0.41 0.07 0.16 0.07 0.17 0.32 4 1 -0.07 -0.13 0.14 0.06 0.55 0.02 0.10 -0.09 -0.27 5 6 -0.01 0.01 0.02 -0.03 -0.02 -0.03 -0.04 -0.01 0.00 6 6 0.01 -0.02 0.03 0.01 0.00 0.00 0.02 0.00 0.01 7 1 -0.04 -0.12 -0.32 -0.03 0.02 0.06 -0.03 -0.02 -0.04 8 1 -0.05 0.30 -0.19 0.04 -0.06 0.04 -0.02 0.03 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.02 0.02 0.00 -0.02 -0.01 0.01 0.06 0.01 -0.01 11 6 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.16 -0.07 -0.28 -0.04 0.00 0.01 0.05 0.00 -0.02 13 1 -0.11 0.17 -0.09 0.06 0.03 -0.02 -0.06 -0.01 0.02 14 1 0.07 -0.24 0.02 0.01 0.07 0.04 0.00 -0.08 -0.03 15 6 -0.03 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.01 0.03 16 1 0.35 -0.03 -0.11 0.24 -0.05 -0.21 0.40 0.02 0.06 17 1 0.13 -0.29 0.09 0.19 -0.31 0.14 -0.23 -0.17 -0.21 18 1 -0.03 0.23 0.12 -0.09 0.09 0.21 0.18 0.36 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.07 0.06 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.1109 1523.2479 2984.9518 Red. masses -- 1.0633 1.0568 1.0779 Frc consts -- 1.4211 1.4448 5.6583 IR Inten -- 6.0221 9.1283 12.6888 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 0.00 -0.36 0.22 -0.16 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 3 1 -0.05 0.00 -0.01 0.13 -0.09 -0.17 0.00 0.00 0.00 4 1 -0.01 -0.07 -0.01 -0.06 0.31 0.25 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 -0.04 0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.02 -0.08 -0.05 -0.02 -0.06 0.01 -0.02 0.01 8 1 -0.08 0.05 -0.02 0.04 0.05 -0.04 -0.01 -0.04 -0.05 9 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 -0.04 -0.07 10 1 0.06 0.07 -0.06 0.02 -0.01 0.01 0.00 0.57 0.81 11 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.33 -0.08 -0.14 0.02 0.00 -0.02 0.00 -0.03 0.01 13 1 0.46 0.34 -0.28 -0.03 0.01 0.00 0.00 -0.02 -0.03 14 1 0.13 0.50 0.37 0.01 -0.03 0.00 0.02 0.01 -0.02 15 6 0.00 -0.01 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 16 1 0.04 0.01 0.03 0.04 0.07 0.25 0.00 -0.01 0.00 17 1 -0.04 0.00 -0.04 -0.36 0.17 -0.30 0.03 0.00 -0.03 18 1 0.03 0.05 -0.05 0.22 0.12 -0.42 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3055.1346 3057.8026 3062.4980 Red. masses -- 1.0436 1.0473 1.0386 Frc consts -- 5.7393 5.7698 5.7391 IR Inten -- 7.6872 21.4185 15.5416 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.28 -0.27 -0.03 -0.15 -0.15 -0.02 -0.11 -0.11 2 6 -0.03 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.01 3 1 -0.02 0.50 -0.24 -0.01 0.27 -0.13 -0.01 0.19 -0.09 4 1 0.41 -0.06 0.20 0.24 -0.04 0.12 0.17 -0.03 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.01 0.02 7 1 0.02 -0.40 0.12 -0.03 0.48 -0.14 -0.01 0.23 -0.07 8 1 0.02 0.22 0.30 -0.03 -0.28 -0.38 -0.02 -0.15 -0.21 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 -0.02 -0.03 0.00 0.01 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 1 0.00 0.05 -0.01 0.00 -0.10 0.02 0.00 -0.15 0.04 13 1 0.00 -0.03 -0.04 0.00 0.06 0.08 0.01 0.09 0.13 14 1 -0.02 -0.01 0.02 0.05 0.02 -0.05 0.10 0.03 -0.08 15 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.03 16 1 0.00 -0.03 0.01 0.01 -0.32 0.12 -0.02 0.48 -0.18 17 1 0.02 0.01 -0.02 0.20 0.03 -0.20 -0.33 -0.05 0.33 18 1 -0.03 0.01 -0.01 -0.27 0.05 -0.11 0.42 -0.08 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3065.0247 3104.7224 3131.2299 Red. masses -- 1.0341 1.1030 1.1020 Frc consts -- 5.7239 6.2645 6.3660 IR Inten -- 18.6614 12.5760 10.7595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 -0.03 -0.01 -0.04 -0.04 0.04 0.13 0.15 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.07 0.03 3 1 0.00 0.06 -0.03 0.00 -0.03 0.01 -0.01 0.62 -0.29 4 1 0.05 -0.01 0.03 0.02 0.00 0.01 -0.58 0.07 -0.27 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 0.02 0.00 -0.09 -0.03 0.00 0.00 0.00 7 1 -0.01 0.16 -0.05 -0.04 0.64 -0.21 0.00 0.03 -0.01 8 1 -0.01 -0.11 -0.15 0.05 0.41 0.59 0.00 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.00 11 6 0.03 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.56 -0.14 0.00 -0.03 0.01 0.00 -0.01 0.00 13 1 -0.03 -0.33 -0.48 0.00 -0.03 -0.05 0.00 0.00 0.00 14 1 -0.37 -0.10 0.30 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 0.00 0.08 -0.03 0.00 -0.02 0.01 0.00 -0.16 0.06 17 1 -0.06 -0.01 0.06 -0.01 0.00 0.01 -0.02 0.00 0.01 18 1 0.07 -0.01 0.03 0.03 0.00 0.01 0.17 -0.03 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.8815 3142.5896 3150.0889 Red. masses -- 1.1022 1.1024 1.1026 Frc consts -- 6.4065 6.4147 6.4466 IR Inten -- 21.3866 20.2941 4.7730 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 0.04 -0.01 -0.07 -0.07 0.09 0.52 0.52 2 6 0.01 -0.02 0.01 0.00 0.01 0.00 -0.04 -0.05 -0.05 3 1 0.00 0.15 -0.07 0.00 -0.09 0.04 -0.01 0.13 -0.08 4 1 -0.12 0.01 -0.06 0.05 0.00 0.02 0.38 -0.06 0.18 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 0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 12 1 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 -0.33 0.09 13 1 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 -0.19 -0.28 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.01 -0.07 0.06 -0.09 0.00 0.02 -0.01 0.00 0.00 16 1 -0.02 0.71 -0.26 -0.02 0.00 0.00 0.00 -0.01 0.01 17 1 0.31 0.04 -0.32 0.47 0.08 -0.51 0.03 0.01 -0.04 18 1 -0.37 0.06 -0.15 0.62 -0.12 0.28 0.06 -0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3150.4063 3162.5698 3698.5786 Red. masses -- 1.1034 1.1043 1.0681 Frc consts -- 6.4525 6.5076 8.6087 IR Inten -- 22.3587 12.8706 134.4112 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.29 0.29 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.04 0.00 0.00 -0.01 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 0.03 0.04 0.00 -0.01 -0.02 0.00 -0.01 0.00 11 6 0.00 -0.08 -0.03 -0.05 -0.03 0.07 0.00 0.00 0.00 12 1 -0.01 0.60 -0.17 -0.02 0.34 -0.07 0.00 0.00 0.00 13 1 0.03 0.33 0.51 -0.03 -0.21 -0.29 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.67 0.18 -0.52 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.01 0.00 0.00 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 -0.06 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.17 -0.14 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 780.519471498.948451764.50745 X 0.99992 0.01079 0.00677 Y -0.01102 0.99933 0.03480 Z -0.00639 -0.03487 0.99937 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11097 0.05778 0.04909 Rotational constants (GHZ): 2.31223 1.20400 1.02280 Zero-point vibrational energy 497173.4 (Joules/Mol) 118.82731 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.70 191.81 236.59 268.00 301.81 (Kelvin) 325.04 350.92 375.75 434.93 498.77 532.99 567.27 605.31 694.77 772.55 804.63 835.80 1133.07 1245.98 1283.13 1315.62 1330.92 1364.04 1413.10 1446.71 1468.93 1482.25 1537.68 1647.65 1685.91 1756.49 1817.04 1834.00 1890.23 1937.61 2009.44 2019.59 2025.97 2051.37 2099.11 2116.02 2131.59 2137.68 2152.73 2160.03 2166.95 2191.61 4294.67 4395.65 4399.49 4406.25 4409.88 4467.00 4505.14 4519.02 4521.48 4532.27 4532.73 4550.23 5321.42 Zero-point correction= 0.189363 (Hartree/Particle) Thermal correction to Energy= 0.200116 Thermal correction to Enthalpy= 0.201060 Thermal correction to Gibbs Free Energy= 0.153502 Sum of electronic and zero-point Energies= -461.828416 Sum of electronic and thermal Energies= -461.817663 Sum of electronic and thermal Enthalpies= -461.816719 Sum of electronic and thermal Free Energies= -461.864277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.575 40.266 100.094 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.114 Vibrational 123.797 34.304 29.033 Vibration 1 0.597 1.973 4.426 Vibration 2 0.613 1.920 2.898 Vibration 3 0.623 1.886 2.498 Vibration 4 0.632 1.859 2.265 Vibration 5 0.642 1.826 2.046 Vibration 6 0.650 1.802 1.911 Vibration 7 0.659 1.773 1.774 Vibration 8 0.669 1.744 1.654 Vibration 9 0.694 1.669 1.404 Vibration 10 0.725 1.582 1.181 Vibration 11 0.742 1.533 1.078 Vibration 12 0.761 1.482 0.984 Vibration 13 0.783 1.425 0.890 Vibration 14 0.839 1.288 0.702 Vibration 15 0.892 1.168 0.572 Vibration 16 0.915 1.120 0.525 Vibration 17 0.938 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.247799D-70 -70.605901 -162.576095 Total V=0 0.312619D+17 16.495016 37.981178 Vib (Bot) 0.399181D-84 -84.398830 -194.335488 Vib (Bot) 1 0.338738D+01 0.529864 1.220057 Vib (Bot) 2 0.152795D+01 0.184108 0.423925 Vib (Bot) 3 0.122771D+01 0.089096 0.205151 Vib (Bot) 4 0.107589D+01 0.031768 0.073148 Vib (Bot) 5 0.946933D+00 -0.023681 -0.054527 Vib (Bot) 6 0.873379D+00 -0.058797 -0.135386 Vib (Bot) 7 0.802499D+00 -0.095556 -0.220025 Vib (Bot) 8 0.743300D+00 -0.128836 -0.296655 Vib (Bot) 9 0.628306D+00 -0.201829 -0.464728 Vib (Bot) 10 0.533368D+00 -0.272973 -0.628545 Vib (Bot) 11 0.491305D+00 -0.308649 -0.710691 Vib (Bot) 12 0.453948D+00 -0.342994 -0.789772 Vib (Bot) 13 0.417135D+00 -0.379724 -0.874346 Vib (Bot) 14 0.345482D+00 -0.461574 -1.062814 Vib (Bot) 15 0.295916D+00 -0.528832 -1.217680 Vib (Bot) 16 0.278119D+00 -0.555770 -1.279707 Vib (Bot) 17 0.262078D+00 -0.581570 -1.339115 Vib (V=0) 0.503601D+03 2.702086 6.221784 Vib (V=0) 1 0.392408D+01 0.593738 1.367133 Vib (V=0) 2 0.210768D+01 0.323804 0.745586 Vib (V=0) 3 0.182562D+01 0.261411 0.601920 Vib (V=0) 4 0.168640D+01 0.226960 0.522595 Vib (V=0) 5 0.157083D+01 0.196130 0.451606 Vib (V=0) 6 0.150637D+01 0.177933 0.409706 Vib (V=0) 7 0.144552D+01 0.160023 0.368468 Vib (V=0) 8 0.139582D+01 0.144830 0.333483 Vib (V=0) 9 0.130297D+01 0.114936 0.264650 Vib (V=0) 10 0.123108D+01 0.090287 0.207893 Vib (V=0) 11 0.120099D+01 0.079538 0.183142 Vib (V=0) 12 0.117533D+01 0.070159 0.161548 Vib (V=0) 13 0.115115D+01 0.061133 0.140765 Vib (V=0) 14 0.110775D+01 0.044441 0.102329 Vib (V=0) 15 0.108100D+01 0.033827 0.077891 Vib (V=0) 16 0.107215D+01 0.030254 0.069661 Vib (V=0) 17 0.106452D+01 0.027154 0.062526 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.514332D+06 5.711243 13.150624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002378 -0.000002064 -0.000000061 2 6 -0.000002345 0.000004778 0.000003234 3 1 0.000003016 0.000000809 0.000004343 4 1 -0.000001056 0.000000747 -0.000000730 5 6 -0.000000403 -0.000011430 -0.000008153 6 6 -0.000008385 0.000007122 0.000003058 7 1 0.000001604 0.000003141 -0.000001816 8 1 0.000005974 0.000002132 -0.000001524 9 6 0.000018920 -0.000033202 -0.000012448 10 1 -0.000003325 0.000006917 -0.000002201 11 6 -0.000014775 0.000006754 0.000007093 12 1 0.000003191 -0.000000489 -0.000000155 13 1 -0.000000081 -0.000001424 -0.000000008 14 1 0.000002344 -0.000002112 -0.000000881 15 6 -0.000007226 -0.000001780 0.000005439 16 1 0.000001231 0.000002121 0.000001331 17 1 0.000000000 0.000000112 0.000000396 18 1 0.000001390 0.000000319 -0.000000319 19 8 0.000003499 0.000004434 -0.000002186 20 8 0.000009724 -0.000006946 0.000002494 21 1 -0.000012946 -0.000001315 -0.000001695 22 8 0.000002027 0.000021378 0.000004787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033202 RMS 0.000007197 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021846 RMS 0.000003792 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 --- 0.00175 0.00218 0.00282 0.00301 0.00595 Eigenvalues --- 0.01886 0.03178 0.03727 0.03933 0.04036 Eigenvalues --- 0.04392 0.04472 0.04491 0.04527 0.04595 Eigenvalues --- 0.04615 0.04790 0.05664 0.06824 0.07163 Eigenvalues --- 0.07435 0.08082 0.10902 0.11858 0.12199 Eigenvalues --- 0.12564 0.13324 0.13790 0.14183 0.14367 Eigenvalues --- 0.14793 0.15070 0.16210 0.18849 0.19306 Eigenvalues --- 0.19641 0.21413 0.23669 0.26331 0.26938 Eigenvalues --- 0.27604 0.28958 0.30633 0.31758 0.33487 Eigenvalues --- 0.33792 0.34023 0.34164 0.34295 0.34388 Eigenvalues --- 0.34443 0.34481 0.34640 0.34970 0.35102 Eigenvalues --- 0.35158 0.37016 0.38299 0.45506 0.49593 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027968 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05619 0.00000 0.00000 0.00001 0.00001 2.05620 R2 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R3 2.05867 0.00000 0.00000 0.00000 0.00000 2.05867 R4 2.87972 0.00000 0.00000 0.00001 0.00001 2.87974 R5 2.90388 -0.00001 0.00000 0.00000 0.00000 2.90388 R6 2.87992 0.00000 0.00000 -0.00002 -0.00002 2.87991 R7 2.70675 0.00000 0.00000 -0.00001 -0.00001 2.70673 R8 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R9 2.06325 0.00000 0.00000 -0.00001 -0.00001 2.06324 R10 2.88366 0.00000 0.00000 0.00000 0.00000 2.88366 R11 2.07649 0.00001 0.00000 0.00002 0.00002 2.07651 R12 2.92696 0.00001 0.00000 0.00011 0.00011 2.92707 R13 2.58364 -0.00002 0.00000 -0.00011 -0.00011 2.58353 R14 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R15 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R16 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R17 2.05924 0.00000 0.00000 0.00001 0.00001 2.05924 R18 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R19 2.05775 0.00000 0.00000 0.00001 0.00001 2.05776 R20 2.68685 0.00001 0.00000 0.00002 0.00002 2.68687 R21 1.83152 0.00001 0.00000 0.00004 0.00004 1.83156 A1 1.89658 0.00000 0.00000 0.00000 0.00000 1.89658 A2 1.89544 0.00000 0.00000 0.00001 0.00001 1.89545 A3 1.92854 0.00000 0.00000 -0.00005 -0.00005 1.92848 A4 1.89603 0.00000 0.00000 -0.00001 -0.00001 1.89603 A5 1.92519 0.00001 0.00000 0.00006 0.00006 1.92526 A6 1.92135 0.00000 0.00000 -0.00001 -0.00001 1.92135 A7 1.91900 0.00000 0.00000 -0.00004 -0.00004 1.91896 A8 1.93298 0.00000 0.00000 0.00003 0.00003 1.93301 A9 1.92766 0.00000 0.00000 -0.00001 -0.00001 1.92765 A10 1.95747 0.00000 0.00000 -0.00006 -0.00006 1.95741 A11 1.93514 0.00000 0.00000 0.00006 0.00006 1.93520 A12 1.78846 0.00000 0.00000 0.00002 0.00002 1.78848 A13 1.88782 0.00000 0.00000 -0.00003 -0.00003 1.88780 A14 1.90313 0.00000 0.00000 -0.00004 -0.00004 1.90308 A15 2.00674 -0.00001 0.00000 -0.00001 -0.00001 2.00673 A16 1.86762 0.00000 0.00000 0.00003 0.00003 1.86764 A17 1.90297 0.00000 0.00000 -0.00003 -0.00003 1.90294 A18 1.89082 0.00001 0.00000 0.00008 0.00008 1.89090 A19 1.94790 0.00000 0.00000 -0.00001 -0.00001 1.94789 A20 1.93630 0.00000 0.00000 -0.00007 -0.00007 1.93623 A21 1.98425 0.00000 0.00000 0.00007 0.00007 1.98431 A22 1.85591 0.00000 0.00000 -0.00006 -0.00006 1.85585 A23 1.90354 0.00000 0.00000 0.00010 0.00010 1.90364 A24 1.82799 0.00000 0.00000 -0.00003 -0.00003 1.82796 A25 1.88948 0.00000 0.00000 -0.00005 -0.00005 1.88943 A26 1.92186 0.00000 0.00000 -0.00002 -0.00002 1.92184 A27 1.92904 0.00000 0.00000 -0.00003 -0.00003 1.92901 A28 1.90507 0.00000 0.00000 0.00003 0.00003 1.90510 A29 1.90932 0.00000 0.00000 0.00005 0.00005 1.90937 A30 1.90881 0.00000 0.00000 0.00001 0.00001 1.90883 A31 1.91784 0.00000 0.00000 0.00000 0.00000 1.91783 A32 1.94749 0.00000 0.00000 0.00000 0.00000 1.94749 A33 1.91892 0.00000 0.00000 0.00001 0.00001 1.91893 A34 1.89946 0.00000 0.00000 0.00001 0.00001 1.89947 A35 1.89385 0.00000 0.00000 -0.00001 -0.00001 1.89384 A36 1.88518 0.00000 0.00000 0.00000 0.00000 1.88518 A37 1.92315 0.00001 0.00000 0.00003 0.00003 1.92318 A38 1.74612 0.00000 0.00000 -0.00002 -0.00002 1.74610 D1 1.06007 0.00000 0.00000 0.00029 0.00029 1.06036 D2 -3.05000 0.00000 0.00000 0.00021 0.00021 -3.04979 D3 -1.08104 0.00000 0.00000 0.00024 0.00024 -1.08080 D4 -1.03738 0.00000 0.00000 0.00028 0.00028 -1.03710 D5 1.13573 0.00000 0.00000 0.00020 0.00020 1.13594 D6 3.10469 0.00000 0.00000 0.00024 0.00024 3.10493 D7 -3.12955 0.00000 0.00000 0.00026 0.00026 -3.12929 D8 -0.95644 0.00000 0.00000 0.00018 0.00018 -0.95626 D9 1.01252 0.00000 0.00000 0.00021 0.00021 1.01273 D10 1.17742 0.00000 0.00000 0.00012 0.00012 1.17754 D11 -0.84772 0.00000 0.00000 0.00012 0.00012 -0.84760 D12 -2.97465 0.00000 0.00000 0.00005 0.00005 -2.97460 D13 -0.98148 0.00000 0.00000 0.00014 0.00014 -0.98134 D14 -3.00662 0.00000 0.00000 0.00015 0.00015 -3.00647 D15 1.14963 0.00000 0.00000 0.00008 0.00008 1.14971 D16 -2.96906 0.00000 0.00000 0.00012 0.00012 -2.96894 D17 1.28898 0.00000 0.00000 0.00013 0.00013 1.28911 D18 -0.83796 0.00000 0.00000 0.00006 0.00006 -0.83790 D19 -1.09241 0.00000 0.00000 0.00025 0.00025 -1.09216 D20 3.08223 0.00000 0.00000 0.00024 0.00024 3.08248 D21 0.99092 0.00000 0.00000 0.00024 0.00024 0.99116 D22 1.05865 0.00000 0.00000 0.00018 0.00018 1.05882 D23 -1.04989 0.00000 0.00000 0.00017 0.00017 -1.04972 D24 -3.14121 0.00000 0.00000 0.00016 0.00016 -3.14104 D25 3.13477 0.00000 0.00000 0.00023 0.00023 3.13500 D26 1.02622 0.00000 0.00000 0.00022 0.00022 1.02645 D27 -1.06509 0.00000 0.00000 0.00022 0.00022 -1.06487 D28 1.08748 0.00000 0.00000 0.00015 0.00015 1.08763 D29 -1.04418 0.00000 0.00000 0.00017 0.00017 -1.04401 D30 -3.13592 0.00000 0.00000 0.00019 0.00019 -3.13573 D31 -1.05067 0.00000 0.00000 -0.00060 -0.00060 -1.05127 D32 -3.11698 0.00000 0.00000 -0.00047 -0.00047 -3.11745 D33 1.11141 0.00000 0.00000 -0.00042 -0.00042 1.11098 D34 1.07224 0.00000 0.00000 -0.00066 -0.00066 1.07158 D35 -0.99408 0.00000 0.00000 -0.00053 -0.00053 -0.99461 D36 -3.04887 0.00000 0.00000 -0.00048 -0.00048 -3.04936 D37 3.09894 0.00000 0.00000 -0.00060 -0.00060 3.09833 D38 1.03262 0.00000 0.00000 -0.00047 -0.00047 1.03215 D39 -1.02218 0.00000 0.00000 -0.00043 -0.00043 -1.02260 D40 1.04896 0.00000 0.00000 -0.00013 -0.00013 1.04884 D41 -1.03248 0.00000 0.00000 -0.00012 -0.00012 -1.03261 D42 3.13982 0.00000 0.00000 -0.00011 -0.00011 3.13971 D43 -1.07223 0.00000 0.00000 -0.00003 -0.00003 -1.07227 D44 3.12950 0.00000 0.00000 -0.00003 -0.00003 3.12947 D45 1.01862 0.00000 0.00000 -0.00002 -0.00002 1.01860 D46 -3.08647 0.00000 0.00000 -0.00011 -0.00011 -3.08657 D47 1.11527 0.00000 0.00000 -0.00010 -0.00010 1.11517 D48 -0.99561 0.00000 0.00000 -0.00009 -0.00009 -0.99570 D49 1.66993 0.00000 0.00000 -0.00012 -0.00012 1.66981 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-9.471274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5367 -DE/DX = 0.0 ! ! R6 R(5,15) 1.524 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4323 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0918 -DE/DX = 0.0 ! ! R10 R(6,9) 1.526 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0988 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5489 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3672 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.087 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4218 -DE/DX = 0.0 ! ! R21 R(20,21) 0.9692 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6661 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6008 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.497 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6347 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3055 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0855 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9505 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7517 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.4465 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.1545 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.8751 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.4713 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1643 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.0411 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9775 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0065 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0323 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3363 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.6065 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.942 -DE/DX = 0.0 ! ! A21 A(6,9,22) 113.6891 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3357 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.0649 -DE/DX = 0.0 ! ! A24 A(11,9,22) 104.7358 -DE/DX = 0.0 ! ! A25 A(9,11,12) 108.2592 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1142 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5259 -DE/DX = 0.0 ! ! A28 A(12,11,13) 109.1524 -DE/DX = 0.0 ! ! A29 A(12,11,14) 109.3957 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.3669 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.8839 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5832 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9458 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8312 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5098 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0129 -DE/DX = 0.0 ! ! A37 A(5,19,20) 110.1886 -DE/DX = 0.0 ! ! A38 A(19,20,21) 100.0452 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.7378 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -174.752 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -61.9392 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.4376 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 65.0726 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.8855 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -179.3101 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -54.7999 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.013 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 67.4613 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -48.5706 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -170.4351 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -56.2347 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -172.2667 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 65.8688 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -170.1149 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 73.8532 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -48.0113 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.5905 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.599 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 56.7756 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.6561 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.1544 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -179.9778 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.6088 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.7983 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.0251 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.3078 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.8272 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.675 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -60.1987 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -178.59 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 63.6789 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.435 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.9563 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -174.6874 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 177.5561 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 59.1648 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -58.5664 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 60.1013 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -59.157 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 179.8983 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -61.4345 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 179.3073 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 58.3625 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -176.8414 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) 63.9003 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) -57.0444 -DE/DX = 0.0 ! ! 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Job cpu time: 7 days 13 hours 37 minutes 49.8 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 31 18:23:00 2018.